Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.16281 2.03826 -3.95222 C -3.37097 0.94839 -3.10567 C -3.09069 1.05347 -1.73254 C -2.57808 2.26295 -1.22409 C -2.36927 3.3513 -2.08089 C -2.66807 3.24314 -3.44041 H -3.38761 1.95081 -5.01443 H -3.75999 0.01635 -3.51127 H -1.9705 4.28533 -1.68643 H -2.51124 4.093 -4.1021 O -1.41824 1.21136 0.57994 S -2.08732 -0.32507 0.47297 O -1.13841 -1.22861 -0.18209 C -2.21355 2.35086 0.23063 H -1.54109 3.20102 0.46397 H -3.10197 2.40276 0.88898 C -3.37099 -0.08683 -0.82581 H -4.35606 0.0577 -0.32854 H -3.46799 -1.04447 -1.37031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,17) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,14) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3962 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.6792 estimate D2E/DX2 ! ! R14 R(11,14) 1.4328 estimate D2E/DX2 ! ! R15 R(12,13) 1.4649 estimate D2E/DX2 ! ! R16 R(12,17) 1.8416 estimate D2E/DX2 ! ! R17 R(14,15) 1.1088 estimate D2E/DX2 ! ! R18 R(14,16) 1.107 estimate D2E/DX2 ! ! R19 R(17,18) 1.1129 estimate D2E/DX2 ! ! R20 R(17,19) 1.1059 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2141 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8705 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9153 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2994 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.7364 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9622 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3053 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.1325 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.5379 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0389 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2155 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7073 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2319 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9463 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8217 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0569 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0422 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.404 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.5561 estimate D2E/DX2 ! ! A21 A(11,12,17) 101.7885 estimate D2E/DX2 ! ! A22 A(13,12,17) 102.4711 estimate D2E/DX2 ! ! A23 A(4,14,11) 108.9185 estimate D2E/DX2 ! ! A24 A(4,14,15) 113.3171 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.5751 estimate D2E/DX2 ! ! A26 A(11,14,15) 102.817 estimate D2E/DX2 ! ! A27 A(11,14,16) 109.7414 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0037 estimate D2E/DX2 ! ! A29 A(3,17,12) 113.5014 estimate D2E/DX2 ! ! A30 A(3,17,18) 109.9078 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.4099 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.5819 estimate D2E/DX2 ! ! A33 A(12,17,19) 107.2393 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.7635 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2504 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.7428 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6623 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.17 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6329 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7037 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.4544 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.2089 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9869 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 177.2289 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.5219 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -2.2622 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.849 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -176.9155 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -177.3595 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.8761 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 141.2142 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -96.9798 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 19.2841 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -40.5921 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 81.2138 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -162.5223 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0247 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.8556 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 177.7553 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -2.125 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 48.1254 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 161.8968 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -73.8251 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -129.6237 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -15.8524 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 108.4258 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7691 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.5675 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.1114 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.552 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 134.63 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 26.6768 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -63.2373 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 176.2925 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 60.4151 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 23.8451 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -98.6966 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 148.6093 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -89.5058 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 147.9524 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 35.2584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162807 2.038255 -3.952221 2 6 0 -3.370974 0.948392 -3.105669 3 6 0 -3.090689 1.053470 -1.732542 4 6 0 -2.578083 2.262945 -1.224088 5 6 0 -2.369267 3.351304 -2.080893 6 6 0 -2.668069 3.243135 -3.440411 7 1 0 -3.387606 1.950813 -5.014434 8 1 0 -3.759991 0.016347 -3.511267 9 1 0 -1.970503 4.285326 -1.686435 10 1 0 -2.511237 4.092998 -4.102100 11 8 0 -1.418238 1.211361 0.579940 12 16 0 -2.087325 -0.325070 0.472973 13 8 0 -1.138407 -1.228614 -0.182088 14 6 0 -2.213546 2.350858 0.230632 15 1 0 -1.541088 3.201015 0.463972 16 1 0 -3.101969 2.402763 0.888980 17 6 0 -3.370991 -0.086832 -0.825814 18 1 0 -4.356060 0.057697 -0.328544 19 1 0 -3.467987 -1.044465 -1.370315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.429399 1.405376 0.000000 4 C 2.799124 2.428390 1.408588 0.000000 5 C 2.419849 2.797779 2.433482 1.400801 0.000000 6 C 1.399446 2.423216 2.808925 2.425069 1.396164 7 H 1.089256 2.156040 3.415289 3.888377 3.406472 8 H 2.153876 1.088371 2.165053 3.416914 3.886132 9 H 3.406568 3.887246 3.420795 2.161699 1.089499 10 H 2.160781 3.408896 3.897345 3.411234 2.157671 11 O 4.926231 4.179240 2.858250 2.388637 3.544551 12 S 5.130722 4.009507 2.787724 3.133478 4.485247 13 O 5.383728 4.274464 3.379825 3.917833 5.108436 14 C 4.300590 3.799666 2.511304 1.502274 2.523547 15 H 4.846106 4.600558 3.440623 2.192004 2.680448 16 H 4.855285 4.259670 2.948406 2.181527 3.202612 17 C 3.785995 2.503883 1.483582 2.511728 3.794661 18 H 4.298546 3.078336 2.136338 2.970912 4.226809 19 H 4.032684 2.644305 2.162151 3.428159 4.586381 6 7 8 9 10 6 C 0.000000 7 H 2.159949 0.000000 8 H 3.407268 2.477971 0.000000 9 H 2.156199 4.305080 4.975587 0.000000 10 H 1.088437 2.487837 4.304364 2.482906 0.000000 11 O 4.674763 5.976807 4.863111 3.858849 5.605353 12 S 5.327657 6.081284 4.334576 5.092391 6.374192 13 O 5.740477 6.206385 4.416567 5.775723 6.750608 14 C 3.805169 5.389729 4.673676 2.734298 4.679342 15 H 4.063997 5.914860 5.555913 2.446299 4.752456 16 H 4.431492 5.927576 5.048778 3.384822 5.302522 17 C 4.291725 4.657984 2.715442 4.670954 5.379982 18 H 4.762357 5.145810 3.238323 5.040595 5.824667 19 H 4.827907 4.717813 2.407129 5.545184 5.896741 11 12 13 14 15 11 O 0.000000 12 S 1.679208 0.000000 13 O 2.571473 1.464904 0.000000 14 C 1.432824 2.689843 3.760171 0.000000 15 H 1.996813 3.568155 4.494570 1.108789 0.000000 16 H 2.085640 2.940006 4.264934 1.106983 1.803937 17 C 2.733989 1.841577 2.588915 2.897947 3.977692 18 H 3.284369 2.436411 3.468333 3.187732 4.293320 19 H 3.618524 2.412771 2.621590 3.957888 5.010155 16 17 18 19 16 H 0.000000 17 C 3.034960 0.000000 18 H 2.924799 1.112891 0.000000 19 H 4.137846 1.105871 1.757476 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 -2.836139 -1.050045 -0.243353 2 6 0 -1.572075 -1.502558 0.137643 3 6 0 -0.534650 -0.586312 0.381208 4 6 0 -0.778564 0.791175 0.216422 5 6 0 -2.049323 1.237107 -0.169011 6 6 0 -3.078665 0.320311 -0.390851 7 1 0 -3.636656 -1.766039 -0.425022 8 1 0 -1.393201 -2.569792 0.254120 9 1 0 -2.235677 2.302735 -0.298313 10 1 0 -4.066771 0.670674 -0.683409 11 8 0 1.491233 1.302636 -0.323962 12 16 0 2.205138 -0.158308 0.095230 13 8 0 2.475266 -0.937335 -1.115592 14 6 0 0.349922 1.763878 0.409284 15 1 0 0.153981 2.758207 -0.040527 16 1 0 0.618849 1.896938 1.474828 17 6 0 0.789910 -1.067088 0.845332 18 1 0 0.858490 -0.978610 1.952578 19 1 0 0.944298 -2.142409 0.638451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0881784 0.7402799 0.6054169 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 342.1893594289 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) = -0.707410894933E-01 A.U. after 21 cycles NFock= 20 Conv=0.74D-08 -V/T= 0.9979 ********************************************************************** 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 -- -1.15606 -1.10815 -1.07459 -0.99865 -0.97980 Alpha occ. eigenvalues -- -0.91330 -0.86973 -0.80480 -0.78500 -0.71522 Alpha occ. eigenvalues -- -0.65129 -0.62268 -0.60777 -0.58310 -0.55720 Alpha occ. eigenvalues -- -0.54619 -0.53145 -0.52128 -0.51662 -0.48952 Alpha occ. eigenvalues -- -0.47698 -0.46128 -0.45732 -0.44509 -0.40867 Alpha occ. eigenvalues -- -0.40134 -0.36058 -0.35316 -0.32051 Alpha virt. eigenvalues -- -0.00326 0.00399 0.00921 0.03651 0.04275 Alpha virt. eigenvalues -- 0.08800 0.11265 0.12537 0.13640 0.16009 Alpha virt. eigenvalues -- 0.16838 0.17335 0.17694 0.17717 0.18353 Alpha virt. eigenvalues -- 0.18775 0.19590 0.20039 0.20592 0.20871 Alpha virt. eigenvalues -- 0.21049 0.21423 0.21960 0.22293 0.22597 Alpha virt. eigenvalues -- 0.23132 0.23916 0.27107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106924 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203263 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.887762 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115605 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119272 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849628 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.583409 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.789201 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.670048 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.994385 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.881669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.616328 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814270 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.800003 Mulliken charges: 1 1 C -0.106924 2 C -0.203263 3 C 0.112238 4 C -0.115605 5 C -0.119272 6 C -0.170722 7 H 0.145438 8 H 0.155646 9 H 0.146599 10 H 0.150372 11 O -0.583409 12 S 1.210799 13 O -0.670048 14 C 0.005615 15 H 0.154806 16 H 0.118331 17 C -0.616328 18 H 0.185730 19 H 0.199997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038514 2 C -0.047617 3 C 0.112238 4 C -0.115605 5 C 0.027327 6 C -0.020350 11 O -0.583409 12 S 1.210799 13 O -0.670048 14 C 0.278752 17 C -0.230601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9358 Y= 0.8422 Z= 4.8056 Tot= 5.2488 N-N= 3.421893594289D+02 E-N=-6.126938049388D+02 KE=-3.439176412626D+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 -0.000000770 0.000029275 0.000100587 2 6 -0.000521883 0.000462597 0.000070068 3 6 -0.000149531 0.000019536 -0.001028327 4 6 -0.000931621 0.000959458 -0.000379549 5 6 -0.000030113 0.000024562 0.000115254 6 6 -0.000073950 0.000232514 0.000055404 7 1 0.000136682 -0.000055414 -0.000032576 8 1 0.000449191 -0.000332975 -0.000014093 9 1 0.000120392 -0.000162064 -0.000125009 10 1 0.000097299 -0.000116636 0.000029401 11 8 0.002926233 0.009517090 0.008071300 12 16 -0.000591466 -0.010293940 -0.011331474 13 8 0.002232034 0.001478557 0.005172332 14 6 0.000324216 -0.004408386 -0.004542743 15 1 0.000731171 -0.000442456 0.000004672 16 1 0.000574109 -0.000267718 -0.000427135 17 6 -0.008875703 0.004029587 0.006654678 18 1 0.002648910 0.000008115 -0.000581107 19 1 0.000934799 -0.000681702 -0.001811683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011331474 RMS 0.003323747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009822710 RMS 0.001743327 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00757 0.01291 0.01454 0.01656 0.02071 Eigenvalues --- 0.02087 0.02104 0.02117 0.02117 0.02124 Eigenvalues --- 0.02130 0.04198 0.06319 0.06451 0.07060 Eigenvalues --- 0.07339 0.10184 0.11150 0.11584 0.11816 Eigenvalues --- 0.15239 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18710 0.21999 0.22301 0.22793 0.23270 Eigenvalues --- 0.23886 0.24635 0.31297 0.32296 0.32729 Eigenvalues --- 0.32922 0.33006 0.33041 0.34871 0.34899 Eigenvalues --- 0.34994 0.35002 0.36793 0.38963 0.40360 Eigenvalues --- 0.41501 0.44330 0.45295 0.45844 0.46179 Eigenvalues --- 0.89581 RFO step: Lambda=-2.51822870D-03 EMin= 7.56752333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03131529 RMS(Int)= 0.00096251 Iteration 2 RMS(Cart)= 0.00099159 RMS(Int)= 0.00037986 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00037986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00010 0.00000 0.00018 0.00021 2.63757 R2 2.64457 0.00008 0.00000 0.00042 0.00046 2.64503 R3 2.05840 0.00001 0.00000 0.00002 0.00002 2.05842 R4 2.65577 -0.00008 0.00000 -0.00046 -0.00047 2.65530 R5 2.05672 0.00013 0.00000 0.00037 0.00037 2.05709 R6 2.66185 -0.00069 0.00000 -0.00309 -0.00310 2.65875 R7 2.80356 0.00132 0.00000 -0.00026 -0.00022 2.80334 R8 2.64713 -0.00019 0.00000 -0.00037 -0.00040 2.64673 R9 2.83889 -0.00075 0.00000 0.00018 0.00019 2.83907 R10 2.63837 -0.00016 0.00000 -0.00006 -0.00004 2.63832 R11 2.05886 -0.00014 0.00000 -0.00040 -0.00040 2.05846 R12 2.05685 -0.00009 0.00000 -0.00027 -0.00027 2.05658 R13 3.17324 0.00670 0.00000 0.01977 0.01972 3.19297 R14 2.70764 -0.00158 0.00000 -0.00292 -0.00288 2.70477 R15 2.76827 -0.00178 0.00000 -0.00198 -0.00198 2.76629 R16 3.48008 0.00187 0.00000 0.00685 0.00679 3.48687 R17 2.09531 0.00011 0.00000 0.00032 0.00032 2.09563 R18 2.09189 -0.00073 0.00000 -0.00219 -0.00219 2.08970 R19 2.10306 -0.00260 0.00000 -0.00800 -0.00800 2.09506 R20 2.08979 0.00140 0.00000 0.00421 0.00421 2.09400 A1 2.09813 0.00007 0.00000 0.00023 0.00026 2.09839 A2 2.09214 -0.00004 0.00000 -0.00017 -0.00019 2.09195 A3 2.09292 -0.00003 0.00000 -0.00006 -0.00008 2.09283 A4 2.09962 0.00001 0.00000 -0.00113 -0.00120 2.09842 A5 2.08979 0.00013 0.00000 0.00150 0.00146 2.09126 A6 2.09374 -0.00014 0.00000 -0.00023 -0.00027 2.09347 A7 2.08227 -0.00032 0.00000 0.00096 0.00099 2.08326 A8 2.09671 0.00011 0.00000 0.00519 0.00536 2.10207 A9 2.10378 0.00021 0.00000 -0.00565 -0.00600 2.09778 A10 2.09507 0.00061 0.00000 0.00090 0.00095 2.09602 A11 2.08070 -0.00131 0.00000 -0.00322 -0.00367 2.07704 A12 2.10674 0.00071 0.00000 0.00300 0.00322 2.10996 A13 2.09844 -0.00022 0.00000 -0.00088 -0.00094 2.09751 A14 2.09346 0.00016 0.00000 0.00072 0.00074 2.09420 A15 2.09128 0.00006 0.00000 0.00016 0.00018 2.09147 A16 2.09265 -0.00016 0.00000 -0.00009 -0.00007 2.09258 A17 2.09539 0.00007 0.00000 -0.00002 -0.00003 2.09536 A18 2.09513 0.00009 0.00000 0.00009 0.00008 2.09521 A19 2.08399 -0.00246 0.00000 -0.00448 -0.00650 2.07749 A20 1.91211 -0.00220 0.00000 -0.00117 -0.00176 1.91035 A21 1.77655 -0.00008 0.00000 0.01383 0.01174 1.78829 A22 1.78846 0.00982 0.00000 0.06358 0.06358 1.85203 A23 1.90099 0.00495 0.00000 0.03022 0.02963 1.93062 A24 1.97776 0.00068 0.00000 0.00066 0.00079 1.97855 A25 1.96481 -0.00250 0.00000 -0.01048 -0.01035 1.95446 A26 1.79449 -0.00291 0.00000 -0.01330 -0.01291 1.78159 A27 1.91535 -0.00087 0.00000 -0.00646 -0.00654 1.90881 A28 1.90247 0.00063 0.00000 -0.00078 -0.00089 1.90159 A29 1.98097 0.00078 0.00000 -0.00871 -0.00979 1.97118 A30 1.91825 0.00088 0.00000 0.01298 0.01350 1.93175 A31 1.96192 -0.00199 0.00000 -0.01666 -0.01671 1.94521 A32 1.89511 -0.00062 0.00000 0.00620 0.00625 1.90136 A33 1.87168 0.00016 0.00000 -0.00360 -0.00327 1.86841 A34 1.82847 0.00080 0.00000 0.01169 0.01165 1.84012 D1 0.00437 -0.00010 0.00000 -0.00276 -0.00268 0.00169 D2 3.13710 0.00015 0.00000 0.01519 0.01530 -3.13078 D3 -3.13570 -0.00015 0.00000 -0.00916 -0.00915 3.13834 D4 -0.00297 0.00010 0.00000 0.00879 0.00883 0.00587 D5 0.01105 0.00013 0.00000 0.00107 0.00106 0.01211 D6 -3.13642 -0.00003 0.00000 -0.00283 -0.00287 -3.13929 D7 -3.13207 0.00018 0.00000 0.00748 0.00753 -3.12454 D8 0.00365 0.00003 0.00000 0.00358 0.00360 0.00724 D9 -0.01722 -0.00013 0.00000 0.00077 0.00071 -0.01652 D10 3.09323 -0.00006 0.00000 0.01919 0.01943 3.11266 D11 3.13325 -0.00038 0.00000 -0.01723 -0.01731 3.11594 D12 -0.03948 -0.00031 0.00000 0.00119 0.00142 -0.03806 D13 0.01482 0.00033 0.00000 0.00288 0.00288 0.01769 D14 -3.08776 0.00001 0.00000 -0.01688 -0.01668 -3.10444 D15 -3.09551 0.00027 0.00000 -0.01581 -0.01601 -3.11152 D16 0.08510 -0.00006 0.00000 -0.03557 -0.03557 0.04953 D17 2.46465 -0.00036 0.00000 -0.03797 -0.03761 2.42705 D18 -1.69262 0.00003 0.00000 -0.02646 -0.02644 -1.71906 D19 0.33657 0.00037 0.00000 -0.01378 -0.01369 0.32288 D20 -0.70847 -0.00030 0.00000 -0.01920 -0.01860 -0.72706 D21 1.41745 0.00009 0.00000 -0.00768 -0.00743 1.41001 D22 -2.83655 0.00043 0.00000 0.00499 0.00532 -2.83123 D23 0.00043 -0.00030 0.00000 -0.00456 -0.00449 -0.00406 D24 -3.13907 -0.00006 0.00000 -0.00140 -0.00135 -3.14043 D25 3.10242 -0.00002 0.00000 0.01536 0.01529 3.11770 D26 -0.03709 0.00022 0.00000 0.01852 0.01842 -0.01866 D27 0.83995 0.00121 0.00000 0.03192 0.03128 0.87123 D28 2.82563 0.00110 0.00000 0.03477 0.03448 2.86012 D29 -1.28849 0.00049 0.00000 0.02582 0.02567 -1.26282 D30 -2.26236 0.00088 0.00000 0.01208 0.01161 -2.25075 D31 -0.27668 0.00078 0.00000 0.01493 0.01482 -0.26186 D32 1.89239 0.00016 0.00000 0.00597 0.00600 1.89839 D33 -0.01342 0.00007 0.00000 0.00259 0.00252 -0.01090 D34 3.13404 0.00023 0.00000 0.00649 0.00646 3.14050 D35 3.12608 -0.00017 0.00000 -0.00057 -0.00061 3.12548 D36 -0.00963 -0.00001 0.00000 0.00333 0.00333 -0.00631 D37 2.34974 0.00476 0.00000 -0.04571 -0.04591 2.30383 D38 0.46560 -0.00540 0.00000 -0.12216 -0.12184 0.34376 D39 -1.10370 0.00307 0.00000 0.07444 0.07443 -1.02926 D40 3.07689 0.00152 0.00000 0.06667 0.06667 -3.13963 D41 1.05444 0.00265 0.00000 0.07710 0.07684 1.13128 D42 0.41618 0.00204 0.00000 0.08742 0.08805 0.50423 D43 -1.72258 0.00083 0.00000 0.07212 0.07283 -1.64975 D44 2.59372 0.00013 0.00000 0.05741 0.05795 2.65167 D45 -1.56217 0.00126 0.00000 0.06357 0.06338 -1.49880 D46 2.58226 0.00005 0.00000 0.04828 0.04815 2.63041 D47 0.61537 -0.00065 0.00000 0.03356 0.03327 0.64865 Item Value Threshold Converged? Maximum Force 0.009823 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.165435 0.001800 NO RMS Displacement 0.031399 0.001200 NO Predicted change in Energy=-1.355518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167866 2.037200 -3.952319 2 6 0 -3.396377 0.953046 -3.103502 3 6 0 -3.112570 1.056817 -1.731255 4 6 0 -2.577767 2.256136 -1.226159 5 6 0 -2.352336 3.340509 -2.083457 6 6 0 -2.652503 3.234682 -3.442835 7 1 0 -3.387179 1.949108 -5.015638 8 1 0 -3.787862 0.021558 -3.508526 9 1 0 -1.937197 4.267881 -1.690787 10 1 0 -2.477433 4.078955 -4.106868 11 8 0 -1.434689 1.221295 0.629245 12 16 0 -2.055523 -0.337659 0.431432 13 8 0 -1.050863 -1.184276 -0.214146 14 6 0 -2.232227 2.341954 0.233416 15 1 0 -1.569595 3.196602 0.478944 16 1 0 -3.134879 2.392835 0.870185 17 6 0 -3.387901 -0.079947 -0.818770 18 1 0 -4.352446 0.065633 -0.291907 19 1 0 -3.497625 -1.030629 -1.377377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395743 0.000000 3 C 2.428443 1.405125 0.000000 4 C 2.797874 2.427464 1.406948 0.000000 5 C 2.419990 2.798301 2.432540 1.400587 0.000000 6 C 1.399692 2.423707 2.807894 2.424210 1.396140 7 H 1.089268 2.156035 3.414493 3.887102 3.406549 8 H 2.155031 1.088566 2.164826 3.415680 3.886771 9 H 3.406613 3.887556 3.419660 2.161788 1.089288 10 H 2.160867 3.409180 3.896185 3.410458 2.157578 11 O 4.965918 4.225349 2.900741 2.412478 3.562569 12 S 5.108282 3.994943 2.781929 3.122198 4.465612 13 O 5.369688 4.291615 3.402168 3.897697 5.065751 14 C 4.299846 3.797279 2.507292 1.502372 2.525756 15 H 4.851266 4.604844 3.441574 2.192775 2.683150 16 H 4.835712 4.234567 2.924539 2.173411 3.199134 17 C 3.788121 2.507419 1.483465 2.505907 3.790956 18 H 4.323069 3.099457 2.142769 2.969952 4.234962 19 H 4.018787 2.631488 2.151959 3.416406 4.573520 6 7 8 9 10 6 C 0.000000 7 H 2.160129 0.000000 8 H 3.408449 2.479392 0.000000 9 H 2.156115 4.305088 4.975981 0.000000 10 H 1.088295 2.487920 4.305544 2.482941 0.000000 11 O 4.703046 6.017195 4.908966 3.862221 5.628881 12 S 5.303580 6.055839 4.318948 5.072358 6.346705 13 O 5.702357 6.191186 4.449510 5.717698 6.699999 14 C 3.806366 5.388953 4.669729 2.738393 4.681385 15 H 4.068721 5.920328 5.558914 2.447550 4.757351 16 H 4.420807 5.907915 5.022195 3.392465 5.295875 17 C 4.291072 4.661627 2.721224 4.665679 5.379313 18 H 4.781321 5.176181 3.266088 5.044718 5.846055 19 H 4.813858 4.704038 2.394396 5.532393 5.882071 11 12 13 14 15 11 O 0.000000 12 S 1.689646 0.000000 13 O 2.577868 1.463856 0.000000 14 C 1.431301 2.692724 3.745695 0.000000 15 H 1.985605 3.567826 4.465596 1.108958 0.000000 16 H 2.078750 2.968688 4.279558 1.105823 1.802561 17 C 2.757720 1.845171 2.654593 2.882409 3.965611 18 H 3.270685 2.441663 3.531114 3.154826 4.259277 19 H 3.654230 2.414882 2.713551 3.945910 5.003270 16 17 18 19 16 H 0.000000 17 C 3.005201 0.000000 18 H 2.872071 1.108658 0.000000 19 H 4.111353 1.108096 1.763733 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 -2.839281 -1.033248 -0.249295 2 6 0 -1.587698 -1.494412 0.161759 3 6 0 -0.544810 -0.585553 0.408204 4 6 0 -0.769149 0.790206 0.217254 5 6 0 -2.028008 1.246035 -0.194009 6 6 0 -3.063671 0.337650 -0.420831 7 1 0 -3.642566 -1.743361 -0.441589 8 1 0 -1.417581 -2.562709 0.283320 9 1 0 -2.199511 2.311455 -0.342381 10 1 0 -4.041288 0.694281 -0.739368 11 8 0 1.532933 1.321238 -0.271083 12 16 0 2.189577 -0.196628 0.075044 13 8 0 2.448577 -0.912451 -1.175312 14 6 0 0.365181 1.750605 0.436464 15 1 0 0.183699 2.752934 -0.001929 16 1 0 0.608146 1.866341 1.509039 17 6 0 0.776284 -1.067575 0.880469 18 1 0 0.863871 -0.955298 1.979944 19 1 0 0.906838 -2.150148 0.683318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0613637 0.7406451 0.6088401 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 341.9501267208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003266 0.000146 0.003692 Ang= -0.57 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) = -0.724285745476E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9979 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 0.000039799 -0.000128839 0.000102656 2 6 0.000499966 -0.000012180 -0.000312828 3 6 0.000059868 -0.000259978 -0.000956956 4 6 -0.000568665 0.001015720 0.001239524 5 6 0.000286163 0.000080049 0.000045094 6 6 -0.000031168 -0.000035482 0.000056102 7 1 -0.000119972 0.000045988 0.000006749 8 1 -0.000184539 0.000077396 0.000022987 9 1 0.000145230 -0.000049793 -0.000015487 10 1 -0.000023080 0.000000395 -0.000011437 11 8 -0.001422550 0.004315948 0.003326814 12 16 0.000638885 -0.008029533 -0.004385663 13 8 -0.002270039 0.003935839 0.001526392 14 6 0.001938024 -0.001556468 -0.003272760 15 1 0.000326269 0.000675114 -0.000372937 16 1 -0.000191109 -0.000237678 0.000356547 17 6 -0.001134805 0.000409634 0.002549456 18 1 0.002222587 0.000243381 0.000326450 19 1 -0.000210865 -0.000489514 -0.000230702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008029533 RMS 0.001749435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507392 RMS 0.000796092 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-03 DEPred=-1.36D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1098D-01 Trust test= 1.24D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01282 0.01431 0.01662 0.01898 Eigenvalues --- 0.02079 0.02098 0.02106 0.02117 0.02118 Eigenvalues --- 0.02133 0.04222 0.06176 0.06519 0.07203 Eigenvalues --- 0.07429 0.10094 0.11391 0.11777 0.11984 Eigenvalues --- 0.15644 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.20048 0.21864 0.22000 0.22691 0.23774 Eigenvalues --- 0.24087 0.24659 0.31190 0.32081 0.32746 Eigenvalues --- 0.32971 0.33013 0.33121 0.34871 0.34899 Eigenvalues --- 0.34994 0.35002 0.35957 0.38818 0.40355 Eigenvalues --- 0.41505 0.44334 0.45302 0.45846 0.46178 Eigenvalues --- 0.90099 RFO step: Lambda=-1.45566827D-03 EMin= 5.06121243D-03 Quartic linear search produced a step of 0.58205. Iteration 1 RMS(Cart)= 0.06220069 RMS(Int)= 0.00339065 Iteration 2 RMS(Cart)= 0.00340882 RMS(Int)= 0.00116928 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00116928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00008 0.00012 -0.00023 0.00001 2.63758 R2 2.64503 0.00006 0.00027 0.00058 0.00109 2.64612 R3 2.05842 0.00001 0.00001 0.00006 0.00007 2.05849 R4 2.65530 0.00013 -0.00028 0.00012 -0.00028 2.65502 R5 2.05709 -0.00001 0.00021 -0.00007 0.00014 2.05723 R6 2.65875 0.00050 -0.00180 0.00000 -0.00164 2.65711 R7 2.80334 0.00121 -0.00013 0.00141 0.00142 2.80477 R8 2.64673 -0.00005 -0.00024 -0.00019 -0.00054 2.64619 R9 2.83907 -0.00142 0.00011 -0.00457 -0.00422 2.83485 R10 2.63832 -0.00003 -0.00003 0.00027 0.00037 2.63869 R11 2.05846 0.00001 -0.00023 0.00007 -0.00016 2.05829 R12 2.05658 0.00000 -0.00016 0.00004 -0.00012 2.05646 R13 3.19297 0.00356 0.01148 0.01455 0.02567 3.21864 R14 2.70477 -0.00124 -0.00167 -0.00202 -0.00365 2.70112 R15 2.76629 -0.00451 -0.00115 -0.00737 -0.00852 2.75776 R16 3.48687 -0.00163 0.00395 -0.01369 -0.01005 3.47682 R17 2.09563 0.00063 0.00019 0.00287 0.00305 2.09868 R18 2.08970 0.00035 -0.00128 0.00180 0.00053 2.09023 R19 2.09506 -0.00175 -0.00466 -0.00734 -0.01200 2.08306 R20 2.09400 0.00056 0.00245 0.00213 0.00458 2.09858 A1 2.09839 0.00013 0.00015 0.00063 0.00088 2.09927 A2 2.09195 -0.00006 -0.00011 -0.00026 -0.00042 2.09153 A3 2.09283 -0.00007 -0.00005 -0.00037 -0.00047 2.09236 A4 2.09842 0.00003 -0.00070 -0.00152 -0.00251 2.09591 A5 2.09126 -0.00003 0.00085 0.00056 0.00151 2.09277 A6 2.09347 0.00000 -0.00015 0.00100 0.00095 2.09442 A7 2.08326 -0.00029 0.00058 0.00101 0.00178 2.08505 A8 2.10207 0.00009 0.00312 0.00679 0.01105 2.11312 A9 2.09778 0.00020 -0.00349 -0.00776 -0.01276 2.08502 A10 2.09602 0.00025 0.00055 0.00082 0.00147 2.09749 A11 2.07704 -0.00035 -0.00213 -0.00333 -0.00692 2.07011 A12 2.10996 0.00010 0.00187 0.00272 0.00562 2.11558 A13 2.09751 -0.00017 -0.00055 -0.00161 -0.00242 2.09509 A14 2.09420 0.00007 0.00043 0.00069 0.00125 2.09545 A15 2.09147 0.00010 0.00011 0.00095 0.00118 2.09265 A16 2.09258 0.00006 -0.00004 0.00086 0.00091 2.09349 A17 2.09536 -0.00005 -0.00002 -0.00056 -0.00063 2.09473 A18 2.09521 -0.00001 0.00004 -0.00025 -0.00026 2.09495 A19 2.07749 0.00032 -0.00379 0.01659 0.00616 2.08365 A20 1.91035 -0.00086 -0.00103 -0.01903 -0.01895 1.89141 A21 1.78829 -0.00075 0.00683 -0.00586 -0.00579 1.78250 A22 1.85203 0.00105 0.03700 -0.00135 0.03651 1.88854 A23 1.93062 0.00110 0.01725 0.01313 0.02821 1.95883 A24 1.97855 -0.00021 0.00046 -0.00309 -0.00205 1.97650 A25 1.95446 -0.00053 -0.00602 -0.00614 -0.01183 1.94262 A26 1.78159 0.00009 -0.00751 0.00412 -0.00211 1.77948 A27 1.90881 -0.00069 -0.00381 -0.00786 -0.01159 1.89722 A28 1.90159 0.00026 -0.00052 0.00044 -0.00033 1.90126 A29 1.97118 0.00057 -0.00570 -0.00770 -0.01703 1.95416 A30 1.93175 0.00074 0.00786 0.00702 0.01604 1.94778 A31 1.94521 -0.00059 -0.00973 0.00310 -0.00605 1.93916 A32 1.90136 -0.00116 0.00364 -0.01106 -0.00694 1.89442 A33 1.86841 0.00001 -0.00190 0.00185 0.00143 1.86984 A34 1.84012 0.00037 0.00678 0.00734 0.01378 1.85390 D1 0.00169 0.00009 -0.00156 0.00444 0.00306 0.00474 D2 -3.13078 0.00001 0.00890 -0.00167 0.00747 -3.12331 D3 3.13834 0.00009 -0.00532 0.00576 0.00047 3.13881 D4 0.00587 0.00001 0.00514 -0.00035 0.00489 0.01076 D5 0.01211 -0.00009 0.00062 -0.00709 -0.00649 0.00562 D6 -3.13929 -0.00005 -0.00167 -0.00126 -0.00304 3.14085 D7 -3.12454 -0.00009 0.00438 -0.00840 -0.00391 -3.12845 D8 0.00724 -0.00004 0.00209 -0.00257 -0.00045 0.00679 D9 -0.01652 0.00005 0.00041 0.00592 0.00618 -0.01034 D10 3.11266 0.00015 0.01131 0.00883 0.02073 3.13339 D11 3.11594 0.00013 -0.01007 0.01204 0.00176 3.11770 D12 -0.03806 0.00024 0.00083 0.01495 0.01631 -0.02175 D13 0.01769 -0.00019 0.00167 -0.01367 -0.01202 0.00567 D14 -3.10444 -0.00021 -0.00971 -0.02550 -0.03473 -3.13917 D15 -3.11152 -0.00029 -0.00932 -0.01667 -0.02651 -3.13802 D16 0.04953 -0.00031 -0.02070 -0.02851 -0.04921 0.00032 D17 2.42705 -0.00006 -0.02189 -0.03950 -0.06040 2.36665 D18 -1.71906 -0.00061 -0.01539 -0.05420 -0.06988 -1.78894 D19 0.32288 -0.00005 -0.00797 -0.03870 -0.04622 0.27666 D20 -0.72706 0.00004 -0.01082 -0.03651 -0.04574 -0.77281 D21 1.41001 -0.00051 -0.00433 -0.05120 -0.05523 1.35479 D22 -2.83123 0.00005 0.00310 -0.03570 -0.03157 -2.86280 D23 -0.00406 0.00019 -0.00261 0.01113 0.00869 0.00463 D24 -3.14043 0.00012 -0.00079 0.00506 0.00439 -3.13603 D25 3.11770 0.00020 0.00890 0.02313 0.03185 -3.13363 D26 -0.01866 0.00014 0.01072 0.01706 0.02755 0.00889 D27 0.87123 -0.00037 0.01821 0.01448 0.03098 0.90221 D28 2.86012 0.00032 0.02007 0.02614 0.04540 2.90552 D29 -1.26282 0.00010 0.01494 0.01949 0.03419 -1.22863 D30 -2.25075 -0.00039 0.00676 0.00257 0.00809 -2.24266 D31 -0.26186 0.00030 0.00862 0.01423 0.02250 -0.23936 D32 1.89839 0.00008 0.00349 0.00758 0.01129 1.90968 D33 -0.01090 -0.00005 0.00147 -0.00071 0.00061 -0.01028 D34 3.14050 -0.00009 0.00376 -0.00653 -0.00284 3.13767 D35 3.12548 0.00002 -0.00035 0.00535 0.00490 3.13038 D36 -0.00631 -0.00003 0.00194 -0.00047 0.00145 -0.00486 D37 2.30383 -0.00107 -0.02672 -0.13368 -0.16088 2.14295 D38 0.34376 -0.00157 -0.07091 -0.12209 -0.19197 0.15179 D39 -1.02926 0.00114 0.04332 0.07644 0.12042 -0.90884 D40 -3.13963 0.00082 0.03881 0.07148 0.11036 -3.02927 D41 1.13128 0.00075 0.04472 0.07213 0.11635 1.24763 D42 0.50423 0.00047 0.05125 0.10169 0.15295 0.65718 D43 -1.64975 -0.00002 0.04239 0.10608 0.14904 -1.50071 D44 2.65167 0.00010 0.03373 0.10196 0.13567 2.78734 D45 -1.49880 0.00134 0.03689 0.12572 0.16271 -1.33609 D46 2.63041 0.00085 0.02803 0.13011 0.15880 2.78921 D47 0.64865 0.00098 0.01937 0.12599 0.14542 0.79407 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.284391 0.001800 NO RMS Displacement 0.062405 0.001200 NO Predicted change in Energy=-9.943586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164547 2.026996 -3.948865 2 6 0 -3.419406 0.950540 -3.097745 3 6 0 -3.131707 1.053456 -1.726396 4 6 0 -2.574853 2.242768 -1.223888 5 6 0 -2.316247 3.317230 -2.083832 6 6 0 -2.616241 3.212206 -3.443509 7 1 0 -3.386754 1.941824 -5.011858 8 1 0 -3.829874 0.025934 -3.499939 9 1 0 -1.880046 4.235750 -1.693433 10 1 0 -2.418608 4.048621 -4.111044 11 8 0 -1.489860 1.225660 0.700803 12 16 0 -2.006551 -0.361602 0.362238 13 8 0 -0.942451 -1.046457 -0.364640 14 6 0 -2.272368 2.330657 0.242808 15 1 0 -1.626419 3.194831 0.506102 16 1 0 -3.200592 2.380598 0.842278 17 6 0 -3.403530 -0.073801 -0.799947 18 1 0 -4.319789 0.096645 -0.211304 19 1 0 -3.564994 -1.020155 -1.358153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395749 0.000000 3 C 2.426567 1.404977 0.000000 4 C 2.796390 2.427852 1.406082 0.000000 5 C 2.421294 2.801107 2.432573 1.400304 0.000000 6 C 1.400266 2.424821 2.806134 2.422446 1.396334 7 H 1.089305 2.155816 3.412992 3.885676 3.407501 8 H 2.156025 1.088642 2.165339 3.416115 3.889609 9 H 3.408153 3.890285 3.419757 2.162222 1.089202 10 H 2.160948 3.409762 3.894364 3.408987 2.157544 11 O 5.006608 4.269403 2.935406 2.432314 3.579354 12 S 5.062802 3.960979 2.762382 3.101855 4.428654 13 O 5.218284 4.194421 3.325185 3.771212 4.887198 14 C 4.296314 3.792059 2.499494 1.500139 2.527550 15 H 4.855554 4.608617 3.440266 2.190619 2.683021 16 H 4.804309 4.197228 2.892082 2.163236 3.197104 17 C 3.792907 2.515830 1.484218 2.496583 3.785451 18 H 4.362362 3.141873 2.150007 2.945501 4.229978 19 H 4.019611 2.632682 2.150163 3.412488 4.571530 6 7 8 9 10 6 C 0.000000 7 H 2.160388 0.000000 8 H 3.410047 2.480503 0.000000 9 H 2.156940 4.306299 4.978739 0.000000 10 H 1.088233 2.487442 4.306639 2.483930 0.000000 11 O 4.731852 6.061815 4.955929 3.865909 5.655577 12 S 5.256191 6.007633 4.288485 5.037601 6.295245 13 O 5.515181 6.041613 4.395149 5.526887 6.494182 14 C 3.805826 5.385589 4.663231 2.744508 4.682821 15 H 4.071791 5.925934 5.562867 2.446588 4.761781 16 H 4.404658 5.873508 4.979486 3.408117 5.284809 17 C 4.290232 4.669393 2.735264 4.657419 5.378457 18 H 4.801661 5.226908 3.325678 5.028046 5.868610 19 H 4.812663 4.706873 2.398272 5.529557 5.880910 11 12 13 14 15 11 O 0.000000 12 S 1.703231 0.000000 13 O 2.568529 1.459345 0.000000 14 C 1.429369 2.707984 3.680023 0.000000 15 H 1.983480 3.579583 4.383438 1.110573 0.000000 16 H 2.068937 3.029163 4.277915 1.106101 1.803888 17 C 2.757350 1.839851 2.681876 2.854520 3.943075 18 H 3.180427 2.426935 3.568838 3.064141 4.167454 19 H 3.686349 2.412920 2.804548 3.932162 4.999963 16 17 18 19 16 H 0.000000 17 C 2.960095 0.000000 18 H 2.753013 1.102308 0.000000 19 H 4.066916 1.110518 1.769808 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 -2.829829 -1.005522 -0.234600 2 6 0 -1.594497 -1.476114 0.213300 3 6 0 -0.541286 -0.576471 0.448563 4 6 0 -0.739490 0.796201 0.217150 5 6 0 -1.979465 1.261532 -0.237581 6 6 0 -3.025435 0.362996 -0.457411 7 1 0 -3.642787 -1.706936 -0.418184 8 1 0 -1.443852 -2.543095 0.368210 9 1 0 -2.129317 2.324640 -0.421174 10 1 0 -3.990129 0.725205 -0.807300 11 8 0 1.598908 1.329052 -0.187959 12 16 0 2.170846 -0.260406 0.029996 13 8 0 2.281354 -0.893156 -1.280387 14 6 0 0.399030 1.739288 0.471658 15 1 0 0.234853 2.750437 0.042711 16 1 0 0.605110 1.837671 1.553929 17 6 0 0.777999 -1.051792 0.934837 18 1 0 0.906280 -0.860082 2.012739 19 1 0 0.882041 -2.149223 0.800408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163220 0.7534009 0.6234966 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 342.5109353050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001182 -0.004036 0.007446 Ang= -0.98 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) = -0.738104859651E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9979 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 0.000284413 0.000123858 0.000117190 2 6 0.000834577 -0.000466188 0.000240262 3 6 -0.000286903 -0.000708559 -0.001364976 4 6 -0.000457041 0.000873541 0.001071864 5 6 -0.000064966 0.000086390 -0.000178307 6 6 -0.000253092 -0.000303293 0.000020708 7 1 -0.000133965 0.000088481 0.000027945 8 1 -0.000268226 0.000277580 0.000085623 9 1 0.000217327 -0.000086221 -0.000003212 10 1 0.000068272 -0.000004044 -0.000059831 11 8 -0.004875317 -0.001578727 0.000556673 12 16 0.003821249 -0.000649851 0.000615622 13 8 -0.002325077 0.001450664 -0.000862061 14 6 0.003179414 0.001552119 -0.000666475 15 1 -0.000104224 0.000456361 -0.000464895 16 1 -0.000512009 0.000003186 0.000920812 17 6 0.002417260 -0.002293501 -0.001575488 18 1 -0.000573976 0.000739566 0.000674811 19 1 -0.000967716 0.000438637 0.000843735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004875317 RMS 0.001239614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754321 RMS 0.000653069 Search for a local minimum. Step number 3 out of a maximum of 111 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 2 3 DE= -1.38D-03 DEPred=-9.94D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 8.4853D-01 1.5700D+00 Trust test= 1.39D+00 RLast= 5.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.01268 0.01460 0.01661 0.01798 Eigenvalues --- 0.02081 0.02097 0.02108 0.02117 0.02118 Eigenvalues --- 0.02133 0.04331 0.06077 0.06556 0.07224 Eigenvalues --- 0.07532 0.09971 0.11267 0.11983 0.12140 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16456 Eigenvalues --- 0.21035 0.22000 0.22587 0.23519 0.23964 Eigenvalues --- 0.24657 0.25051 0.31205 0.32511 0.32752 Eigenvalues --- 0.32962 0.33029 0.33535 0.34871 0.34899 Eigenvalues --- 0.34994 0.35004 0.37854 0.38879 0.40315 Eigenvalues --- 0.41566 0.44368 0.45335 0.45847 0.46184 Eigenvalues --- 0.89498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.67703715D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.04722 -1.04722 Iteration 1 RMS(Cart)= 0.08525868 RMS(Int)= 0.02767853 Iteration 2 RMS(Cart)= 0.03508342 RMS(Int)= 0.00431974 Iteration 3 RMS(Cart)= 0.00108353 RMS(Int)= 0.00418514 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00418514 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00418514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00003 0.00001 -0.00008 0.00039 2.63797 R2 2.64612 -0.00026 0.00114 -0.00096 0.00119 2.64731 R3 2.05849 -0.00001 0.00007 -0.00005 0.00002 2.05851 R4 2.65502 -0.00048 -0.00029 -0.00280 -0.00365 2.65137 R5 2.05723 -0.00017 0.00015 -0.00079 -0.00064 2.05659 R6 2.65711 0.00154 -0.00171 0.00539 0.00435 2.66146 R7 2.80477 0.00059 0.00149 -0.00081 0.00081 2.80557 R8 2.64619 0.00003 -0.00056 0.00014 -0.00087 2.64532 R9 2.83485 -0.00001 -0.00442 0.00548 0.00250 2.83735 R10 2.63869 -0.00003 0.00038 0.00010 0.00105 2.63974 R11 2.05829 0.00001 -0.00017 -0.00012 -0.00029 2.05801 R12 2.05646 0.00005 -0.00012 0.00014 0.00002 2.05648 R13 3.21864 -0.00101 0.02688 -0.00144 0.02392 3.24256 R14 2.70112 -0.00060 -0.00382 0.00049 -0.00316 2.69796 R15 2.75776 -0.00195 -0.00893 -0.00251 -0.01144 2.74632 R16 3.47682 -0.00044 -0.01053 -0.00233 -0.01414 3.46267 R17 2.09868 0.00018 0.00320 0.00020 0.00340 2.10208 R18 2.09023 0.00093 0.00055 0.00417 0.00472 2.09495 R19 2.08306 0.00095 -0.01257 0.00544 -0.00712 2.07594 R20 2.09858 -0.00066 0.00479 -0.00311 0.00169 2.10026 A1 2.09927 0.00017 0.00092 0.00049 0.00173 2.10100 A2 2.09153 -0.00005 -0.00044 0.00016 -0.00045 2.09108 A3 2.09236 -0.00012 -0.00049 -0.00065 -0.00131 2.09106 A4 2.09591 0.00003 -0.00263 -0.00160 -0.00549 2.09043 A5 2.09277 -0.00005 0.00158 0.00076 0.00296 2.09573 A6 2.09442 0.00003 0.00100 0.00088 0.00251 2.09693 A7 2.08505 -0.00004 0.00187 0.00304 0.00588 2.09093 A8 2.11312 -0.00014 0.01157 0.00455 0.02130 2.13442 A9 2.08502 0.00018 -0.01337 -0.00761 -0.02760 2.05742 A10 2.09749 -0.00032 0.00154 -0.00338 -0.00157 2.09592 A11 2.07011 0.00035 -0.00725 0.00285 -0.00915 2.06096 A12 2.11558 -0.00003 0.00588 0.00054 0.01053 2.12611 A13 2.09509 -0.00001 -0.00253 0.00013 -0.00345 2.09164 A14 2.09545 -0.00003 0.00130 -0.00036 0.00146 2.09691 A15 2.09265 0.00004 0.00124 0.00023 0.00198 2.09463 A16 2.09349 0.00018 0.00096 0.00136 0.00276 2.09625 A17 2.09473 -0.00011 -0.00066 -0.00098 -0.00187 2.09286 A18 2.09495 -0.00006 -0.00027 -0.00041 -0.00090 2.09405 A19 2.08365 0.00234 0.00645 0.02585 0.00900 2.09265 A20 1.89141 0.00099 -0.01984 0.00467 -0.00933 1.88208 A21 1.78250 -0.00046 -0.00606 -0.01123 -0.04107 1.74143 A22 1.88854 -0.00253 0.03823 -0.00673 0.03432 1.92286 A23 1.95883 -0.00161 0.02954 0.00497 0.02588 1.98471 A24 1.97650 -0.00007 -0.00215 -0.00027 -0.00030 1.97620 A25 1.94262 0.00068 -0.01239 -0.00102 -0.01187 1.93075 A26 1.77948 0.00144 -0.00221 0.00638 0.00882 1.78830 A27 1.89722 -0.00026 -0.01213 -0.00834 -0.01971 1.87751 A28 1.90126 -0.00015 -0.00035 -0.00167 -0.00272 1.89853 A29 1.95416 -0.00056 -0.01783 -0.02207 -0.05192 1.90223 A30 1.94778 0.00001 0.01679 -0.00428 0.01469 1.96247 A31 1.93916 0.00037 -0.00633 0.01042 0.00781 1.94697 A32 1.89442 0.00014 -0.00727 0.00561 -0.00028 1.89414 A33 1.86984 0.00033 0.00150 0.01252 0.01970 1.88954 A34 1.85390 -0.00026 0.01443 -0.00046 0.01252 1.86642 D1 0.00474 0.00009 0.00320 0.00171 0.00550 0.01024 D2 -3.12331 -0.00001 0.00783 -0.00155 0.00699 -3.11632 D3 3.13881 0.00008 0.00049 0.00213 0.00278 -3.14159 D4 0.01076 -0.00002 0.00512 -0.00112 0.00427 0.01503 D5 0.00562 -0.00012 -0.00680 -0.00439 -0.01124 -0.00562 D6 3.14085 -0.00012 -0.00318 -0.00888 -0.01245 3.12841 D7 -3.12845 -0.00011 -0.00409 -0.00482 -0.00853 -3.13698 D8 0.00679 -0.00011 -0.00047 -0.00931 -0.00974 -0.00295 D9 -0.01034 0.00012 0.00647 0.00545 0.01138 0.00104 D10 3.13339 0.00029 0.02171 0.01748 0.04094 -3.10885 D11 3.11770 0.00022 0.00185 0.00871 0.00989 3.12760 D12 -0.02175 0.00039 0.01708 0.02074 0.03946 0.01771 D13 0.00567 -0.00029 -0.01259 -0.00999 -0.02265 -0.01698 D14 -3.13917 -0.00008 -0.03637 -0.00571 -0.04041 3.10361 D15 -3.13802 -0.00046 -0.02776 -0.02181 -0.05087 3.09429 D16 0.00032 -0.00025 -0.05153 -0.01753 -0.06862 -0.06830 D17 2.36665 -0.00022 -0.06325 -0.05604 -0.11555 2.25110 D18 -1.78894 -0.00044 -0.07318 -0.06770 -0.14218 -1.93112 D19 0.27666 -0.00052 -0.04841 -0.06421 -0.11103 0.16563 D20 -0.77281 -0.00004 -0.04790 -0.04403 -0.08657 -0.85938 D21 1.35479 -0.00027 -0.05783 -0.05568 -0.11319 1.24160 D22 -2.86280 -0.00034 -0.03306 -0.05219 -0.08204 -2.94484 D23 0.00463 0.00026 0.00910 0.00738 0.01699 0.02162 D24 -3.13603 0.00026 0.00460 0.01562 0.02062 -3.11541 D25 -3.13363 0.00004 0.03335 0.00298 0.03546 -3.09817 D26 0.00889 0.00004 0.02885 0.01122 0.03910 0.04799 D27 0.90221 -0.00105 0.03245 -0.01028 0.01692 0.91913 D28 2.90552 -0.00033 0.04754 0.00091 0.04560 2.95112 D29 -1.22863 -0.00006 0.03580 -0.00228 0.03282 -1.19581 D30 -2.24266 -0.00083 0.00847 -0.00596 -0.00119 -2.24385 D31 -0.23936 -0.00012 0.02356 0.00523 0.02750 -0.21186 D32 1.90968 0.00016 0.01182 0.00204 0.01472 1.92440 D33 -0.01028 -0.00006 0.00064 -0.00017 -0.00007 -0.01036 D34 3.13767 -0.00005 -0.00297 0.00433 0.00114 3.13881 D35 3.13038 -0.00006 0.00513 -0.00839 -0.00370 3.12668 D36 -0.00486 -0.00005 0.00152 -0.00389 -0.00249 -0.00735 D37 2.14295 -0.00275 -0.16848 -0.15326 -0.32275 1.82020 D38 0.15179 -0.00009 -0.20103 -0.14234 -0.33917 -0.18737 D39 -0.90884 0.00053 0.12611 0.10707 0.23530 -0.67355 D40 -3.02927 0.00054 0.11557 0.10103 0.21658 -2.81269 D41 1.24763 0.00013 0.12184 0.10316 0.22325 1.47088 D42 0.65718 0.00022 0.16017 0.11554 0.27160 0.92878 D43 -1.50071 0.00050 0.15607 0.13182 0.28697 -1.21375 D44 2.78734 0.00056 0.14207 0.12325 0.26223 3.04956 D45 -1.33609 0.00029 0.17039 0.11803 0.28866 -1.04743 D46 2.78921 0.00056 0.16629 0.13431 0.30402 3.09323 D47 0.79407 0.00062 0.15229 0.12574 0.27928 1.07335 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.573021 0.001800 NO RMS Displacement 0.115652 0.001200 NO Predicted change in Energy=-9.001759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147897 2.000745 -3.941155 2 6 0 -3.448870 0.937988 -3.087542 3 6 0 -3.165832 1.043232 -1.717380 4 6 0 -2.581184 2.220579 -1.211830 5 6 0 -2.264761 3.274481 -2.077117 6 6 0 -2.553979 3.166095 -3.439432 7 1 0 -3.367389 1.919694 -5.005046 8 1 0 -3.888588 0.025823 -3.486298 9 1 0 -1.790340 4.175499 -1.690953 10 1 0 -2.311327 3.985087 -4.113706 11 8 0 -1.609104 1.206583 0.799115 12 16 0 -1.908298 -0.378423 0.213863 13 8 0 -0.809694 -0.743227 -0.664798 14 6 0 -2.340513 2.311421 0.267430 15 1 0 -1.707877 3.179515 0.556484 16 1 0 -3.301721 2.371830 0.816448 17 6 0 -3.424781 -0.067058 -0.766396 18 1 0 -4.247920 0.156990 -0.074275 19 1 0 -3.694763 -1.005152 -1.297738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395956 0.000000 3 C 2.421225 1.403043 0.000000 4 C 2.796195 2.432327 1.408382 0.000000 5 C 2.424247 2.807539 2.433067 1.399841 0.000000 6 C 1.400894 2.426751 2.801138 2.420114 1.396889 7 H 1.089317 2.155739 3.408454 3.885504 3.409400 8 H 2.157739 1.088303 2.164848 3.420448 3.895689 9 H 3.411147 3.896493 3.421078 2.162569 1.089050 10 H 2.160379 3.410547 3.889353 3.406933 2.157504 11 O 5.046656 4.308478 2.963584 2.452963 3.602610 12 S 4.945828 3.873702 2.707802 3.039768 4.326588 13 O 4.871456 3.957451 3.138590 3.495936 4.500427 14 C 4.296577 3.790859 2.495781 1.501460 2.535768 15 H 4.867434 4.618920 3.443805 2.192979 2.693509 16 H 4.774531 4.161574 2.864249 2.157768 3.203558 17 C 3.798891 2.529509 1.484644 2.478579 3.772204 18 H 4.422923 3.213754 2.157808 2.886251 4.202743 19 H 4.040066 2.653234 2.156790 3.413617 4.579039 6 7 8 9 10 6 C 0.000000 7 H 2.160161 0.000000 8 H 3.412431 2.482941 0.000000 9 H 2.158522 4.308010 4.984548 0.000000 10 H 1.088243 2.485075 4.307803 2.485440 0.000000 11 O 4.764217 6.106421 4.995499 3.879143 5.687619 12 S 5.130991 5.886195 4.216177 4.937656 6.158774 13 O 5.101364 5.698307 4.246397 5.119426 6.042087 14 C 3.810100 5.385808 4.659503 2.759119 4.690028 15 H 4.084534 5.939002 5.571837 2.459626 4.777423 16 H 4.393460 5.839395 4.935766 3.438685 5.281089 17 C 4.284472 4.681521 2.760727 4.639557 5.372536 18 H 4.821663 5.309893 3.433399 4.980137 5.892514 19 H 4.825717 4.733501 2.426988 5.533587 5.894578 11 12 13 14 15 11 O 0.000000 12 S 1.715891 0.000000 13 O 2.565903 1.453292 0.000000 14 C 1.427697 2.724875 3.541657 0.000000 15 H 1.990248 3.580011 4.205492 1.112370 0.000000 16 H 2.055007 3.141438 4.255335 1.108599 1.805623 17 C 2.714713 1.832368 2.702999 2.810978 3.903589 18 H 2.971162 2.417338 3.602848 2.897678 3.998166 19 H 3.693039 2.422639 2.965272 3.909399 4.989719 16 17 18 19 16 H 0.000000 17 C 2.910106 0.000000 18 H 2.567917 1.098539 0.000000 19 H 4.003533 1.111411 1.775788 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 -2.800117 -0.946475 -0.193291 2 6 0 -1.594027 -1.434223 0.312813 3 6 0 -0.521599 -0.555044 0.526060 4 6 0 -0.669073 0.813826 0.229433 5 6 0 -1.875309 1.292098 -0.295739 6 6 0 -2.941331 0.412959 -0.500703 7 1 0 -3.633145 -1.628520 -0.359090 8 1 0 -1.482022 -2.495186 0.527789 9 1 0 -1.982130 2.346062 -0.548281 10 1 0 -3.880937 0.782834 -0.906419 11 8 0 1.719277 1.295134 -0.055443 12 16 0 2.111306 -0.375188 -0.080282 13 8 0 1.909496 -0.859653 -1.435504 14 6 0 0.486078 1.728257 0.518962 15 1 0 0.361671 2.743899 0.082658 16 1 0 0.642140 1.826143 1.612147 17 6 0 0.797993 -1.019479 1.023199 18 1 0 1.004036 -0.678676 2.047010 19 1 0 0.863616 -2.128917 1.031871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468498 0.7867165 0.6594467 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 344.2061780242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.000345 -0.011675 0.016205 Ang= 2.29 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) = -0.750046180726E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9978 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 0.000603960 0.001119246 -0.000054560 2 6 0.000738568 -0.000739266 0.001049605 3 6 -0.000205516 0.000761909 -0.000445014 4 6 -0.000577747 0.000701565 0.001184127 5 6 -0.000347222 -0.000585341 0.000526200 6 6 -0.000431254 -0.000891194 -0.000467173 7 1 -0.000063326 0.000063943 0.000022310 8 1 -0.000189988 0.000302129 0.000073376 9 1 -0.000079746 0.000024258 0.000036132 10 1 0.000020000 0.000062220 -0.000034702 11 8 -0.005042841 -0.008272278 -0.002219091 12 16 0.004364311 0.007315574 0.008561743 13 8 -0.000541508 -0.001594648 -0.004033157 14 6 0.002770018 0.005126933 -0.000250023 15 1 -0.000451378 -0.000572513 -0.000908945 16 1 -0.000161633 0.000237385 0.000749372 17 6 0.002988098 -0.005503381 -0.006708096 18 1 -0.002486715 0.000708076 0.001074540 19 1 -0.000906083 0.001735382 0.001843356 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561743 RMS 0.002675490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611617 RMS 0.001208185 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.19D-03 DEPred=-9.00D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 1.4270D+00 2.9312D+00 Trust test= 1.33D+00 RLast= 9.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.01255 0.01475 0.01665 0.01771 Eigenvalues --- 0.02080 0.02096 0.02109 0.02117 0.02118 Eigenvalues --- 0.02133 0.04532 0.06125 0.06593 0.07236 Eigenvalues --- 0.07857 0.09511 0.10904 0.12145 0.12256 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16977 Eigenvalues --- 0.20715 0.22000 0.22534 0.22954 0.24025 Eigenvalues --- 0.24624 0.25132 0.31046 0.32549 0.32789 Eigenvalues --- 0.32995 0.33060 0.33463 0.34871 0.34899 Eigenvalues --- 0.34994 0.35003 0.38216 0.39732 0.40204 Eigenvalues --- 0.41568 0.44270 0.45407 0.45856 0.46205 Eigenvalues --- 0.90145 RFO step: Lambda=-7.18145066D-04 EMin= 2.13775421D-03 Quartic linear search produced a step of -0.04304. Iteration 1 RMS(Cart)= 0.01494257 RMS(Int)= 0.00027232 Iteration 2 RMS(Cart)= 0.00030037 RMS(Int)= 0.00011156 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63797 0.00048 -0.00002 0.00079 0.00077 2.63875 R2 2.64731 -0.00104 -0.00005 -0.00237 -0.00242 2.64488 R3 2.05851 -0.00001 0.00000 -0.00002 -0.00002 2.05849 R4 2.65137 -0.00086 0.00016 -0.00176 -0.00160 2.64977 R5 2.05659 -0.00020 0.00003 -0.00051 -0.00048 2.05611 R6 2.66146 0.00120 -0.00019 0.00415 0.00398 2.66544 R7 2.80557 0.00067 -0.00003 0.00289 0.00291 2.80848 R8 2.64532 -0.00072 0.00004 -0.00142 -0.00138 2.64394 R9 2.83735 -0.00052 -0.00011 -0.00111 -0.00125 2.83610 R10 2.63974 0.00015 -0.00005 0.00014 0.00009 2.63983 R11 2.05801 0.00000 0.00001 -0.00008 -0.00007 2.05794 R12 2.05648 0.00007 0.00000 0.00015 0.00015 2.05663 R13 3.24256 -0.00561 -0.00103 -0.00857 -0.00962 3.23294 R14 2.69796 0.00153 0.00014 0.00352 0.00360 2.70155 R15 2.74632 0.00243 0.00049 0.00068 0.00117 2.74750 R16 3.46267 0.00194 0.00061 0.00360 0.00425 3.46693 R17 2.10208 -0.00094 -0.00015 -0.00209 -0.00224 2.09984 R18 2.09495 0.00052 -0.00020 0.00153 0.00133 2.09627 R19 2.07594 0.00268 0.00031 0.00499 0.00529 2.08123 R20 2.10026 -0.00213 -0.00007 -0.00489 -0.00497 2.09530 A1 2.10100 -0.00001 -0.00007 -0.00038 -0.00045 2.10055 A2 2.09108 0.00004 0.00002 0.00040 0.00042 2.09150 A3 2.09106 -0.00003 0.00006 -0.00001 0.00004 2.09110 A4 2.09043 0.00009 0.00024 0.00106 0.00131 2.09174 A5 2.09573 -0.00010 -0.00013 -0.00068 -0.00082 2.09491 A6 2.09693 0.00001 -0.00011 -0.00031 -0.00043 2.09650 A7 2.09093 -0.00006 -0.00025 -0.00048 -0.00076 2.09017 A8 2.13442 -0.00017 -0.00092 -0.00264 -0.00361 2.13081 A9 2.05742 0.00023 0.00119 0.00287 0.00412 2.06154 A10 2.09592 -0.00036 0.00007 -0.00190 -0.00182 2.09410 A11 2.06096 0.00092 0.00039 0.00742 0.00776 2.06872 A12 2.12611 -0.00054 -0.00045 -0.00535 -0.00580 2.12031 A13 2.09164 0.00026 0.00015 0.00169 0.00184 2.09348 A14 2.09691 -0.00015 -0.00006 -0.00097 -0.00103 2.09587 A15 2.09463 -0.00010 -0.00009 -0.00072 -0.00081 2.09382 A16 2.09625 0.00008 -0.00012 -0.00005 -0.00017 2.09608 A17 2.09286 -0.00003 0.00008 0.00005 0.00013 2.09299 A18 2.09405 -0.00006 0.00004 0.00000 0.00004 2.09409 A19 2.09265 0.00330 -0.00039 0.01661 0.01639 2.10903 A20 1.88208 0.00221 0.00040 0.01303 0.01315 1.89522 A21 1.74143 0.00007 0.00177 -0.00762 -0.00545 1.73598 A22 1.92286 -0.00482 -0.00148 -0.01402 -0.01538 1.90748 A23 1.98471 -0.00269 -0.00111 0.00430 0.00295 1.98767 A24 1.97620 -0.00009 0.00001 -0.00223 -0.00215 1.97405 A25 1.93075 0.00118 0.00051 -0.00055 0.00000 1.93075 A26 1.78830 0.00190 -0.00038 0.00536 0.00494 1.79323 A27 1.87751 -0.00005 0.00085 -0.00653 -0.00548 1.87203 A28 1.89853 -0.00019 0.00012 -0.00038 -0.00027 1.89826 A29 1.90223 -0.00108 0.00223 -0.00939 -0.00667 1.89556 A30 1.96247 -0.00104 -0.00063 -0.00599 -0.00685 1.95562 A31 1.94697 0.00152 -0.00034 0.00968 0.00930 1.95627 A32 1.89414 0.00077 0.00001 0.00018 0.00004 1.89417 A33 1.88954 0.00071 -0.00085 0.01149 0.01043 1.89997 A34 1.86642 -0.00080 -0.00054 -0.00530 -0.00575 1.86067 D1 0.01024 0.00007 -0.00024 0.00282 0.00255 0.01279 D2 -3.11632 -0.00005 -0.00030 -0.00224 -0.00260 -3.11892 D3 -3.14159 0.00008 -0.00012 0.00376 0.00364 -3.13795 D4 0.01503 -0.00004 -0.00018 -0.00129 -0.00150 0.01353 D5 -0.00562 -0.00005 0.00048 -0.00119 -0.00069 -0.00631 D6 3.12841 -0.00005 0.00054 -0.00192 -0.00136 3.12705 D7 -3.13698 -0.00006 0.00037 -0.00214 -0.00179 -3.13877 D8 -0.00295 -0.00006 0.00042 -0.00287 -0.00246 -0.00541 D9 0.00104 0.00002 -0.00049 -0.00139 -0.00187 -0.00083 D10 -3.10885 0.00016 -0.00176 0.00827 0.00636 -3.10249 D11 3.12760 0.00015 -0.00043 0.00366 0.00327 3.13087 D12 0.01771 0.00029 -0.00170 0.01333 0.01151 0.02921 D13 -0.01698 -0.00014 0.00097 -0.00164 -0.00062 -0.01761 D14 3.10361 0.00029 0.00174 0.00744 0.00923 3.11284 D15 3.09429 -0.00028 0.00219 -0.01097 -0.00867 3.08562 D16 -0.06830 0.00015 0.00295 -0.00190 0.00118 -0.06712 D17 2.25110 0.00036 0.00497 -0.01135 -0.00641 2.24469 D18 -1.93112 -0.00008 0.00612 -0.02137 -0.01515 -1.94627 D19 0.16563 -0.00076 0.00478 -0.02551 -0.02080 0.14483 D20 -0.85938 0.00050 0.00373 -0.00181 0.00178 -0.85760 D21 1.24160 0.00006 0.00487 -0.01182 -0.00697 1.23463 D22 -2.94484 -0.00062 0.00353 -0.01597 -0.01261 -2.95745 D23 0.02162 0.00017 -0.00073 0.00329 0.00250 0.02412 D24 -3.11541 0.00012 -0.00089 0.00352 0.00260 -3.11281 D25 -3.09817 -0.00030 -0.00153 -0.00629 -0.00782 -3.10599 D26 0.04799 -0.00034 -0.00168 -0.00606 -0.00772 0.04027 D27 0.91913 -0.00147 -0.00073 -0.03659 -0.03709 0.88204 D28 2.95112 -0.00094 -0.00196 -0.02822 -0.03014 2.92098 D29 -1.19581 -0.00038 -0.00141 -0.03073 -0.03203 -1.22784 D30 -2.24385 -0.00103 0.00005 -0.02730 -0.02703 -2.27088 D31 -0.21186 -0.00050 -0.00118 -0.01893 -0.02008 -0.23193 D32 1.92440 0.00006 -0.00063 -0.02144 -0.02197 1.90242 D33 -0.01036 -0.00008 0.00000 -0.00190 -0.00186 -0.01222 D34 3.13881 -0.00008 -0.00005 -0.00117 -0.00120 3.13761 D35 3.12668 -0.00003 0.00016 -0.00213 -0.00196 3.12471 D36 -0.00735 -0.00003 0.00011 -0.00140 -0.00129 -0.00864 D37 1.82020 -0.00378 0.01389 -0.08185 -0.06816 1.75204 D38 -0.18737 0.00076 0.01460 -0.06749 -0.05320 -0.24057 D39 -0.67355 0.00018 -0.01013 0.07428 0.06419 -0.60935 D40 -2.81269 0.00050 -0.00932 0.07112 0.06191 -2.75078 D41 1.47088 -0.00012 -0.00961 0.07167 0.06214 1.53302 D42 0.92878 -0.00107 -0.01169 0.03059 0.01878 0.94756 D43 -1.21375 0.00040 -0.01235 0.04365 0.03121 -1.18253 D44 3.04956 0.00056 -0.01128 0.04370 0.03243 3.08199 D45 -1.04743 -0.00190 -0.01242 0.02445 0.01187 -1.03556 D46 3.09323 -0.00044 -0.01308 0.03751 0.02430 3.11753 D47 1.07335 -0.00028 -0.01202 0.03756 0.02552 1.09887 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.070296 0.001800 NO RMS Displacement 0.014888 0.001200 NO Predicted change in Energy=-3.716642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143122 1.997598 -3.939340 2 6 0 -3.444980 0.934432 -3.085881 3 6 0 -3.169520 1.040066 -1.715071 4 6 0 -2.587850 2.220234 -1.206793 5 6 0 -2.268578 3.271578 -2.072966 6 6 0 -2.552827 3.162696 -3.436337 7 1 0 -3.360344 1.916621 -5.003690 8 1 0 -3.884393 0.022956 -3.485847 9 1 0 -1.794870 4.172729 -1.686342 10 1 0 -2.308108 3.981660 -4.110026 11 8 0 -1.639922 1.196955 0.815074 12 16 0 -1.900762 -0.380081 0.205358 13 8 0 -0.811103 -0.714055 -0.697397 14 6 0 -2.339292 2.318365 0.270022 15 1 0 -1.685163 3.173081 0.546260 16 1 0 -3.297076 2.409029 0.822269 17 6 0 -3.424991 -0.078138 -0.770032 18 1 0 -4.247100 0.149055 -0.073274 19 1 0 -3.704838 -1.013080 -1.296311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396364 0.000000 3 C 2.421763 1.402197 0.000000 4 C 2.797268 2.432885 1.410491 0.000000 5 C 2.423057 2.805738 2.432989 1.399112 0.000000 6 C 1.399612 2.425678 2.801540 2.420811 1.396937 7 H 1.089304 2.156351 3.408779 3.886560 3.408372 8 H 2.157394 1.088047 2.163609 3.420985 3.893666 9 H 3.409543 3.894630 3.421121 2.161255 1.089014 10 H 2.159372 3.409832 3.889835 3.407292 2.157636 11 O 5.050256 4.306344 2.960729 2.456341 3.611100 12 S 4.937138 3.865851 2.704553 3.037745 4.319799 13 O 4.827170 3.919142 3.110423 3.467905 4.461131 14 C 4.297414 3.794720 2.502783 1.500798 2.530457 15 H 4.860866 4.615295 3.444806 2.189968 2.685223 16 H 4.781830 4.179706 2.885901 2.157716 3.191267 17 C 3.799032 2.527618 1.486184 2.484769 3.775649 18 H 4.425194 3.214967 2.156519 2.885786 4.202793 19 H 4.045406 2.657610 2.162714 3.421987 4.585229 6 7 8 9 10 6 C 0.000000 7 H 2.159022 0.000000 8 H 3.410789 2.482829 0.000000 9 H 2.158043 4.306452 4.982464 0.000000 10 H 1.088323 2.483993 4.306462 2.484787 0.000000 11 O 4.772004 6.110301 4.991377 3.890542 5.697162 12 S 5.122343 5.877022 4.209777 4.931310 6.149248 13 O 5.056144 5.653604 4.214707 5.081975 5.994731 14 C 3.807307 5.386648 4.665061 2.749986 4.685333 15 H 4.076031 5.931852 5.569362 2.448641 4.766850 16 H 4.388353 5.847073 4.959652 3.414731 5.270555 17 C 4.286357 4.680502 2.756252 4.644006 5.374472 18 H 4.823151 5.312215 3.434110 4.980500 5.894397 19 H 4.831557 4.737772 2.428926 5.540101 5.900447 11 12 13 14 15 11 O 0.000000 12 S 1.710799 0.000000 13 O 2.574193 1.453913 0.000000 14 C 1.429601 2.734611 3.530840 0.000000 15 H 1.994838 3.575983 4.173785 1.111185 0.000000 16 H 2.053128 3.179529 4.271194 1.109300 1.805054 17 C 2.706454 1.834620 2.691111 2.829077 3.915361 18 H 2.946970 2.421347 3.597299 2.909207 4.011493 19 H 3.688642 2.431128 2.970154 3.926403 4.999810 16 17 18 19 16 H 0.000000 17 C 2.955974 0.000000 18 H 2.609986 1.101340 0.000000 19 H 4.045427 1.108784 1.772124 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 -2.795341 -0.943659 -0.186768 2 6 0 -1.588932 -1.430214 0.320848 3 6 0 -0.516663 -0.552130 0.533836 4 6 0 -0.663389 0.818015 0.232742 5 6 0 -1.868604 1.292492 -0.296259 6 6 0 -2.935342 0.413554 -0.498672 7 1 0 -3.629309 -1.625408 -0.348936 8 1 0 -1.478985 -2.489933 0.541652 9 1 0 -1.974606 2.345141 -0.554416 10 1 0 -3.874333 0.782730 -0.906658 11 8 0 1.732952 1.287102 -0.033944 12 16 0 2.108717 -0.380882 -0.092793 13 8 0 1.864968 -0.863533 -1.442422 14 6 0 0.489151 1.739488 0.506486 15 1 0 0.368065 2.740096 0.038668 16 1 0 0.633245 1.871234 1.598468 17 6 0 0.804160 -1.023657 1.025599 18 1 0 1.014599 -0.671372 2.047637 19 1 0 0.868253 -2.130264 1.052327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9405265 0.7906777 0.6621774 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 344.3422552218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001128 -0.001628 0.001102 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756146760527E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9978 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 0.000225431 0.000647154 -0.000305721 2 6 0.000081880 -0.000477172 0.000816450 3 6 0.000739671 0.000492603 0.000676168 4 6 -0.000569885 -0.001290159 0.000583479 5 6 -0.000348696 -0.000059096 0.000513633 6 6 -0.000199987 -0.000294562 -0.000574294 7 1 -0.000011966 -0.000069453 -0.000008819 8 1 -0.000073873 0.000065052 -0.000043500 9 1 -0.000058083 0.000168690 -0.000004743 10 1 0.000044676 0.000097958 0.000008574 11 8 -0.004426663 -0.007141773 -0.001814554 12 16 0.002999965 0.007600976 0.006331425 13 8 -0.000115378 -0.001572588 -0.003147486 14 6 0.001705146 0.003273769 -0.000442708 15 1 0.000008861 -0.000528612 -0.000536811 16 1 0.000096558 -0.000079191 0.000630994 17 6 0.001692846 -0.002527284 -0.004409842 18 1 -0.001525109 0.000376779 0.000616577 19 1 -0.000265393 0.001316910 0.001111177 ------------------------------------------------------------------- Cartesian Forces: Max 0.007600976 RMS 0.002087908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005965432 RMS 0.000929415 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.10D-04 DEPred=-3.72D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.4000D+00 5.2718D-01 Trust test= 1.64D+00 RLast= 1.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00896 0.01473 0.01654 0.01665 Eigenvalues --- 0.02080 0.02098 0.02108 0.02117 0.02118 Eigenvalues --- 0.02135 0.04565 0.05389 0.06689 0.07098 Eigenvalues --- 0.08015 0.09413 0.10815 0.11827 0.12281 Eigenvalues --- 0.13368 0.15999 0.16000 0.16000 0.16031 Eigenvalues --- 0.19697 0.21999 0.22375 0.22892 0.23041 Eigenvalues --- 0.24417 0.24666 0.31083 0.31499 0.32648 Eigenvalues --- 0.32819 0.33002 0.33346 0.34873 0.34899 Eigenvalues --- 0.34985 0.34995 0.35596 0.39145 0.41554 Eigenvalues --- 0.41901 0.44857 0.45757 0.46114 0.46557 Eigenvalues --- 0.89487 RFO step: Lambda=-4.84530034D-04 EMin= 1.79911941D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03335864 RMS(Int)= 0.00163727 Iteration 2 RMS(Cart)= 0.00178252 RMS(Int)= 0.00087629 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00087628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 0.00049 0.00154 0.00154 0.00322 2.64196 R2 2.64488 -0.00033 -0.00485 0.00118 -0.00343 2.64145 R3 2.05849 0.00002 -0.00005 0.00020 0.00015 2.05864 R4 2.64977 -0.00036 -0.00320 0.00050 -0.00280 2.64696 R5 2.05611 -0.00001 -0.00097 0.00082 -0.00015 2.05596 R6 2.66544 -0.00051 0.00797 -0.00693 0.00122 2.66666 R7 2.80848 -0.00073 0.00582 -0.00904 -0.00285 2.80564 R8 2.64394 0.00003 -0.00276 0.00258 -0.00031 2.64363 R9 2.83610 -0.00032 -0.00250 -0.00029 -0.00276 2.83334 R10 2.63983 0.00045 0.00018 0.00252 0.00281 2.64263 R11 2.05794 0.00011 -0.00013 0.00098 0.00085 2.05879 R12 2.05663 0.00008 0.00030 0.00036 0.00066 2.05730 R13 3.23294 -0.00597 -0.01924 -0.02548 -0.04511 3.18783 R14 2.70155 0.00050 0.00720 -0.00154 0.00539 2.70694 R15 2.74750 0.00223 0.00235 0.00343 0.00578 2.75327 R16 3.46693 0.00087 0.00851 -0.00265 0.00578 3.47271 R17 2.09984 -0.00053 -0.00448 -0.00062 -0.00510 2.09474 R18 2.09627 0.00022 0.00265 -0.00048 0.00217 2.09844 R19 2.08123 0.00161 0.01058 0.00222 0.01280 2.09403 R20 2.09530 -0.00157 -0.00993 -0.00458 -0.01451 2.08079 A1 2.10055 -0.00017 -0.00090 -0.00164 -0.00243 2.09812 A2 2.09150 0.00001 0.00084 -0.00078 0.00000 2.09150 A3 2.09110 0.00015 0.00008 0.00243 0.00246 2.09355 A4 2.09174 0.00008 0.00262 0.00101 0.00338 2.09512 A5 2.09491 -0.00011 -0.00164 -0.00128 -0.00282 2.09210 A6 2.09650 0.00003 -0.00087 0.00024 -0.00053 2.09597 A7 2.09017 0.00023 -0.00152 0.00189 0.00044 2.09061 A8 2.13081 -0.00016 -0.00722 -0.00340 -0.00953 2.12128 A9 2.06154 -0.00007 0.00824 0.00213 0.00917 2.07071 A10 2.09410 -0.00016 -0.00364 -0.00103 -0.00443 2.08967 A11 2.06872 0.00044 0.01553 0.00423 0.01820 2.08692 A12 2.12031 -0.00028 -0.01161 -0.00338 -0.01375 2.10656 A13 2.09348 0.00014 0.00367 0.00139 0.00477 2.09825 A14 2.09587 0.00000 -0.00206 0.00087 -0.00104 2.09483 A15 2.09382 -0.00014 -0.00161 -0.00226 -0.00373 2.09009 A16 2.09608 -0.00012 -0.00034 -0.00133 -0.00159 2.09449 A17 2.09299 0.00014 0.00026 0.00198 0.00221 2.09520 A18 2.09409 -0.00002 0.00007 -0.00064 -0.00061 2.09347 A19 2.10903 0.00205 0.03277 0.00712 0.03551 2.14454 A20 1.89522 0.00194 0.02630 0.02257 0.04838 1.94360 A21 1.73598 0.00005 -0.01090 0.00250 -0.01090 1.72508 A22 1.90748 -0.00331 -0.03076 -0.01447 -0.04378 1.86370 A23 1.98767 -0.00161 0.00591 0.00140 0.00344 1.99111 A24 1.97405 0.00006 -0.00430 0.00196 -0.00132 1.97273 A25 1.93075 0.00092 -0.00001 0.00531 0.00597 1.93671 A26 1.79323 0.00095 0.00987 -0.00363 0.00697 1.80020 A27 1.87203 -0.00030 -0.01097 -0.01113 -0.02034 1.85168 A28 1.89826 -0.00003 -0.00054 0.00503 0.00426 1.90252 A29 1.89556 -0.00053 -0.01334 -0.00058 -0.01309 1.88247 A30 1.95562 -0.00060 -0.01371 0.00137 -0.01349 1.94213 A31 1.95627 0.00076 0.01860 -0.00284 0.01634 1.97261 A32 1.89417 0.00043 0.00007 0.00325 0.00250 1.89667 A33 1.89997 0.00038 0.02087 -0.00114 0.01967 1.91964 A34 1.86067 -0.00040 -0.01150 0.00007 -0.01127 1.84940 D1 0.01279 -0.00001 0.00509 -0.00797 -0.00295 0.00984 D2 -3.11892 -0.00006 -0.00520 -0.00366 -0.00914 -3.12806 D3 -3.13795 0.00001 0.00729 -0.00638 0.00098 -3.13697 D4 0.01353 -0.00005 -0.00300 -0.00206 -0.00521 0.00832 D5 -0.00631 0.00002 -0.00138 0.00430 0.00307 -0.00324 D6 3.12705 0.00001 -0.00271 0.00622 0.00358 3.13063 D7 -3.13877 0.00000 -0.00357 0.00272 -0.00086 -3.13962 D8 -0.00541 -0.00001 -0.00491 0.00464 -0.00034 -0.00575 D9 -0.00083 0.00000 -0.00375 0.00121 -0.00272 -0.00355 D10 -3.10249 -0.00006 0.01272 -0.01762 -0.00558 -3.10806 D11 3.13087 0.00005 0.00655 -0.00311 0.00347 3.13434 D12 0.02921 -0.00001 0.02302 -0.02195 0.00061 0.02983 D13 -0.01761 0.00001 -0.00125 0.00924 0.00832 -0.00928 D14 3.11284 0.00018 0.01846 -0.00949 0.00966 3.12250 D15 3.08562 0.00007 -0.01734 0.02721 0.01068 3.09631 D16 -0.06712 0.00024 0.00237 0.00848 0.01202 -0.05510 D17 2.24469 0.00031 -0.01281 0.02116 0.00926 2.25395 D18 -1.94627 0.00012 -0.03031 0.02568 -0.00420 -1.95047 D19 0.14483 -0.00029 -0.04160 0.02474 -0.01685 0.12798 D20 -0.85760 0.00024 0.00356 0.00262 0.00662 -0.85097 D21 1.23463 0.00005 -0.01394 0.00714 -0.00684 1.22779 D22 -2.95745 -0.00036 -0.02522 0.00620 -0.01949 -2.97694 D23 0.02412 0.00000 0.00501 -0.01294 -0.00821 0.01591 D24 -3.11281 -0.00001 0.00520 -0.01379 -0.00865 -3.12146 D25 -3.10599 -0.00019 -0.01563 0.00631 -0.00977 -3.11575 D26 0.04027 -0.00020 -0.01544 0.00545 -0.01021 0.03006 D27 0.88204 -0.00087 -0.07418 -0.02244 -0.09590 0.78615 D28 2.92098 -0.00072 -0.06028 -0.02477 -0.08534 2.83565 D29 -1.22784 -0.00003 -0.06407 -0.01288 -0.07627 -1.30412 D30 -2.27088 -0.00069 -0.05405 -0.04144 -0.09448 -2.36536 D31 -0.23193 -0.00054 -0.04015 -0.04378 -0.08392 -0.31585 D32 1.90242 0.00015 -0.04394 -0.03189 -0.07486 1.82757 D33 -0.01222 -0.00001 -0.00373 0.00622 0.00253 -0.00969 D34 3.13761 0.00000 -0.00239 0.00428 0.00200 3.13961 D35 3.12471 0.00000 -0.00393 0.00708 0.00298 3.12769 D36 -0.00864 0.00001 -0.00259 0.00515 0.00245 -0.00619 D37 1.75204 -0.00263 -0.13632 -0.01930 -0.15717 1.59487 D38 -0.24057 0.00037 -0.10640 -0.01194 -0.11931 -0.35988 D39 -0.60935 0.00024 0.12839 0.02366 0.15264 -0.45671 D40 -2.75078 0.00042 0.12382 0.02292 0.14761 -2.60317 D41 1.53302 0.00015 0.12429 0.02326 0.14777 1.68078 D42 0.94756 -0.00030 0.03755 0.00021 0.03580 0.98336 D43 -1.18253 0.00049 0.06242 -0.00309 0.05843 -1.12411 D44 3.08199 0.00054 0.06485 -0.00432 0.05980 -3.14139 D45 -1.03556 -0.00137 0.02374 -0.02116 0.00151 -1.03405 D46 3.11753 -0.00058 0.04861 -0.02446 0.02414 -3.14151 D47 1.09887 -0.00053 0.05104 -0.02569 0.02552 1.12439 Item Value Threshold Converged? Maximum Force 0.005965 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.163240 0.001800 NO RMS Displacement 0.033195 0.001200 NO Predicted change in Energy=-8.457601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134556 1.991650 -3.937925 2 6 0 -3.429141 0.925314 -3.083092 3 6 0 -3.161047 1.030754 -1.712323 4 6 0 -2.589243 2.214301 -1.198946 5 6 0 -2.283998 3.269651 -2.065041 6 6 0 -2.561224 3.161519 -3.431436 7 1 0 -3.348455 1.907643 -5.002794 8 1 0 -3.863676 0.012573 -3.485278 9 1 0 -1.825140 4.178262 -1.676702 10 1 0 -2.323527 3.986268 -4.101138 11 8 0 -1.717966 1.171667 0.852021 12 16 0 -1.896135 -0.375982 0.204901 13 8 0 -0.832404 -0.680530 -0.742985 14 6 0 -2.327014 2.331525 0.272620 15 1 0 -1.613732 3.142333 0.522747 16 1 0 -3.271743 2.495413 0.832733 17 6 0 -3.421371 -0.095923 -0.781141 18 1 0 -4.253567 0.139172 -0.088250 19 1 0 -3.710897 -1.023909 -1.298295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398067 0.000000 3 C 2.424319 1.400713 0.000000 4 C 2.801597 2.432472 1.411135 0.000000 5 C 2.421659 2.800660 2.430286 1.398949 0.000000 6 C 1.397796 2.423888 2.802730 2.425288 1.398422 7 H 1.089384 2.157947 3.410462 3.890977 3.408596 8 H 2.157139 1.087966 2.161885 3.420395 3.888575 9 H 3.407195 3.890041 3.419463 2.160844 1.089464 10 H 2.159377 3.410021 3.891393 3.410747 2.158887 11 O 5.061885 4.298130 2.945879 2.460218 3.637469 12 S 4.929744 3.854137 2.693447 3.026674 4.312044 13 O 4.759001 3.846801 3.048063 3.416787 4.411224 14 C 4.300736 3.801699 2.515476 1.499337 2.519244 15 H 4.851245 4.605753 3.442164 2.185656 2.676213 16 H 4.799143 4.221809 2.938502 2.161608 3.157876 17 C 3.795458 2.518325 1.484678 2.490810 3.777447 18 H 4.416317 3.204181 2.150844 2.882669 4.193662 19 H 4.048877 2.657886 2.166886 3.428408 4.588965 6 7 8 9 10 6 C 0.000000 7 H 2.158959 0.000000 8 H 3.408099 2.481853 0.000000 9 H 2.157471 4.305705 4.977905 0.000000 10 H 1.088674 2.486795 4.305995 2.482568 0.000000 11 O 4.797771 6.122010 4.975915 3.930082 5.729090 12 S 5.116562 5.868923 4.199954 4.928145 6.144417 13 O 4.997793 5.583469 4.145983 5.046307 5.939667 14 C 3.803128 5.390085 4.675539 2.731698 4.676318 15 H 4.066163 5.921599 5.560747 2.440373 4.753562 16 H 4.373977 5.865555 5.015984 3.349912 5.240692 17 C 4.286589 4.673537 2.742218 4.649585 5.375121 18 H 4.814094 5.300892 3.421672 4.973398 5.884596 19 H 4.836305 4.738003 2.424981 5.546337 5.906150 11 12 13 14 15 11 O 0.000000 12 S 1.686928 0.000000 13 O 2.599788 1.456970 0.000000 14 C 1.432452 2.742415 3.512520 0.000000 15 H 2.000703 3.543913 4.102053 1.108488 0.000000 16 H 2.041298 3.245209 4.303473 1.110449 1.806543 17 C 2.678729 1.837677 2.654425 2.863658 3.931156 18 H 2.894724 2.430804 3.578400 2.940789 4.044876 19 H 3.662811 2.443925 2.951610 3.954977 5.007182 16 17 18 19 16 H 0.000000 17 C 3.056469 0.000000 18 H 2.713679 1.108115 0.000000 19 H 4.137603 1.101104 1.763932 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 -2.790946 -0.941052 -0.169867 2 6 0 -1.577816 -1.422740 0.331016 3 6 0 -0.504313 -0.545650 0.531766 4 6 0 -0.650560 0.823459 0.222811 5 6 0 -1.863604 1.292657 -0.292395 6 6 0 -2.934313 0.413598 -0.483241 7 1 0 -3.625018 -1.625417 -0.320614 8 1 0 -1.468399 -2.480442 0.561157 9 1 0 -1.975659 2.345223 -0.550231 10 1 0 -3.876920 0.783880 -0.882733 11 8 0 1.760677 1.265957 0.015917 12 16 0 2.106439 -0.380380 -0.109574 13 8 0 1.795319 -0.888119 -1.439298 14 6 0 0.493463 1.762441 0.462673 15 1 0 0.390526 2.720328 -0.085599 16 1 0 0.611295 1.976606 1.545884 17 6 0 0.811443 -1.027986 1.022082 18 1 0 1.018656 -0.659244 2.046294 19 1 0 0.874408 -2.125916 1.077005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9424603 0.7970867 0.6649779 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 344.7080585641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003750 -0.002669 0.001676 Ang= 0.56 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) = -0.765579338958E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 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 -0.000475878 -0.000708002 0.000221519 2 6 -0.000384740 0.000681134 -0.001383713 3 6 0.000834726 0.000319125 0.000473963 4 6 -0.000636115 -0.000782913 -0.000410275 5 6 -0.000027214 0.000677067 -0.000722505 6 6 0.000296763 0.000468998 0.000708608 7 1 0.000104553 -0.000122179 0.000103065 8 1 0.000130599 -0.000185735 -0.000123708 9 1 -0.000033843 0.000023254 -0.000112851 10 1 -0.000009306 -0.000081739 0.000176002 11 8 -0.001523120 -0.003231681 0.000770109 12 16 0.001205846 0.002948173 0.000244592 13 8 0.000746684 -0.000805494 -0.000156184 14 6 0.000018905 0.000372611 -0.000720448 15 1 0.000621351 0.000194720 -0.000140976 16 1 0.000231483 -0.000010648 -0.000014546 17 6 -0.002167157 0.001716052 0.002360803 18 1 0.000667148 -0.000426684 -0.000475073 19 1 0.000399317 -0.001046060 -0.000798383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231681 RMS 0.000930641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406769 RMS 0.000439392 Search for a local minimum. Step number 6 out of a maximum of 111 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 DE= -9.43D-04 DEPred=-8.46D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 2.4000D+00 1.2433D+00 Trust test= 1.12D+00 RLast= 4.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00740 0.01488 0.01617 0.01665 Eigenvalues --- 0.02085 0.02098 0.02108 0.02117 0.02118 Eigenvalues --- 0.02135 0.04552 0.05415 0.06740 0.07101 Eigenvalues --- 0.08017 0.09407 0.10640 0.12045 0.12289 Eigenvalues --- 0.14259 0.16000 0.16000 0.16000 0.16077 Eigenvalues --- 0.20311 0.22000 0.22512 0.22908 0.23054 Eigenvalues --- 0.24629 0.24662 0.30907 0.31403 0.32635 Eigenvalues --- 0.32818 0.33007 0.33568 0.34873 0.34901 Eigenvalues --- 0.34972 0.34999 0.35616 0.39214 0.41588 Eigenvalues --- 0.41948 0.44884 0.45779 0.46277 0.47209 Eigenvalues --- 0.89329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.28864642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34208 -0.34208 Iteration 1 RMS(Cart)= 0.02895935 RMS(Int)= 0.00142947 Iteration 2 RMS(Cart)= 0.00145439 RMS(Int)= 0.00078263 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00078262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00062 0.00110 -0.00168 -0.00046 2.64151 R2 2.64145 0.00057 -0.00117 0.00066 -0.00030 2.64115 R3 2.05864 -0.00011 0.00005 -0.00043 -0.00038 2.05825 R4 2.64696 0.00103 -0.00096 0.00215 0.00109 2.64806 R5 2.05596 0.00015 -0.00005 0.00027 0.00022 2.05618 R6 2.66666 -0.00060 0.00042 0.00223 0.00284 2.66950 R7 2.80564 0.00065 -0.00097 0.00466 0.00404 2.80968 R8 2.64363 0.00055 -0.00011 0.00104 0.00082 2.64445 R9 2.83334 0.00019 -0.00094 0.00155 0.00066 2.83400 R10 2.64263 -0.00067 0.00096 -0.00199 -0.00094 2.64169 R11 2.05879 -0.00004 0.00029 -0.00023 0.00006 2.05885 R12 2.05730 -0.00017 0.00023 -0.00061 -0.00038 2.05691 R13 3.18783 -0.00241 -0.01543 -0.00729 -0.02314 3.16469 R14 2.70694 0.00092 0.00184 0.00324 0.00472 2.71166 R15 2.75327 0.00082 0.00198 -0.00083 0.00114 2.75442 R16 3.47271 0.00064 0.00198 0.00053 0.00253 3.47523 R17 2.09474 0.00051 -0.00174 0.00207 0.00033 2.09507 R18 2.09844 -0.00021 0.00074 0.00048 0.00123 2.09967 R19 2.09403 -0.00089 0.00438 -0.00362 0.00076 2.09479 R20 2.08079 0.00115 -0.00496 0.00353 -0.00144 2.07935 A1 2.09812 0.00012 -0.00083 0.00068 -0.00004 2.09808 A2 2.09150 -0.00015 0.00000 -0.00093 -0.00099 2.09051 A3 2.09355 0.00003 0.00084 0.00022 0.00101 2.09456 A4 2.09512 -0.00015 0.00116 -0.00049 0.00046 2.09558 A5 2.09210 0.00003 -0.00096 -0.00014 -0.00100 2.09110 A6 2.09597 0.00012 -0.00018 0.00061 0.00053 2.09650 A7 2.09061 -0.00017 0.00015 -0.00063 -0.00042 2.09019 A8 2.12128 0.00047 -0.00326 0.00205 -0.00026 2.12102 A9 2.07071 -0.00030 0.00314 -0.00161 0.00051 2.07123 A10 2.08967 0.00028 -0.00152 -0.00006 -0.00136 2.08831 A11 2.08692 -0.00041 0.00622 0.00290 0.00783 2.09474 A12 2.10656 0.00013 -0.00470 -0.00284 -0.00646 2.10010 A13 2.09825 -0.00019 0.00163 -0.00039 0.00099 2.09924 A14 2.09483 0.00021 -0.00036 0.00101 0.00078 2.09562 A15 2.09009 -0.00002 -0.00127 -0.00062 -0.00177 2.08832 A16 2.09449 0.00011 -0.00054 0.00082 0.00035 2.09483 A17 2.09520 0.00004 0.00076 0.00024 0.00095 2.09615 A18 2.09347 -0.00015 -0.00021 -0.00107 -0.00132 2.09216 A19 2.14454 0.00006 0.01215 0.00309 0.01040 2.15494 A20 1.94360 0.00043 0.01655 0.00990 0.02636 1.96996 A21 1.72508 -0.00024 -0.00373 -0.01387 -0.02047 1.70461 A22 1.86370 0.00096 -0.01498 0.01033 -0.00359 1.86012 A23 1.99111 0.00056 0.00118 0.01027 0.00814 1.99925 A24 1.97273 -0.00005 -0.00045 -0.00174 -0.00142 1.97131 A25 1.93671 -0.00025 0.00204 -0.00433 -0.00163 1.93508 A26 1.80020 -0.00012 0.00238 0.00343 0.00669 1.80689 A27 1.85168 -0.00033 -0.00696 -0.00853 -0.01426 1.83742 A28 1.90252 0.00018 0.00146 0.00085 0.00211 1.90463 A29 1.88247 0.00026 -0.00448 -0.00980 -0.01412 1.86835 A30 1.94213 0.00027 -0.00461 0.00701 0.00170 1.94382 A31 1.97261 -0.00028 0.00559 -0.00069 0.00546 1.97807 A32 1.89667 -0.00015 0.00085 -0.00008 0.00040 1.89707 A33 1.91964 -0.00033 0.00673 0.00002 0.00692 1.92655 A34 1.84940 0.00022 -0.00385 0.00386 0.00003 1.84942 D1 0.00984 0.00001 -0.00101 0.00274 0.00172 0.01156 D2 -3.12806 0.00009 -0.00313 0.00561 0.00235 -3.12571 D3 -3.13697 -0.00007 0.00034 -0.00199 -0.00161 -3.13858 D4 0.00832 0.00001 -0.00178 0.00087 -0.00098 0.00734 D5 -0.00324 0.00003 0.00105 -0.00104 0.00009 -0.00315 D6 3.13063 -0.00002 0.00122 -0.00348 -0.00224 3.12839 D7 -3.13962 0.00011 -0.00029 0.00370 0.00343 -3.13619 D8 -0.00575 0.00006 -0.00012 0.00126 0.00110 -0.00465 D9 -0.00355 -0.00005 -0.00093 -0.00105 -0.00210 -0.00564 D10 -3.10806 -0.00005 -0.00191 0.00510 0.00287 -3.10519 D11 3.13434 -0.00013 0.00119 -0.00393 -0.00273 3.13161 D12 0.02983 -0.00013 0.00021 0.00223 0.00223 0.03206 D13 -0.00928 0.00005 0.00285 -0.00232 0.00069 -0.00859 D14 3.12250 0.00007 0.00330 -0.00140 0.00235 3.12484 D15 3.09631 0.00007 0.00365 -0.00822 -0.00415 3.09216 D16 -0.05510 0.00009 0.00411 -0.00729 -0.00250 -0.05760 D17 2.25395 -0.00003 0.00317 -0.00895 -0.00508 2.24888 D18 -1.95047 0.00011 -0.00144 -0.01108 -0.01237 -1.96284 D19 0.12798 0.00039 -0.00576 -0.00168 -0.00739 0.12060 D20 -0.85097 -0.00004 0.00227 -0.00289 -0.00014 -0.85112 D21 1.22779 0.00011 -0.00234 -0.00501 -0.00743 1.22035 D22 -2.97694 0.00038 -0.00667 0.00439 -0.00245 -2.97940 D23 0.01591 -0.00002 -0.00281 0.00403 0.00112 0.01703 D24 -3.12146 -0.00002 -0.00296 0.00381 0.00087 -3.12059 D25 -3.11575 -0.00003 -0.00334 0.00306 -0.00062 -3.11638 D26 0.03006 -0.00003 -0.00349 0.00284 -0.00087 0.02919 D27 0.78615 -0.00032 -0.03280 -0.03850 -0.07116 0.71498 D28 2.83565 -0.00011 -0.02919 -0.02798 -0.05759 2.77806 D29 -1.30412 -0.00010 -0.02609 -0.03140 -0.05709 -1.36121 D30 -2.36536 -0.00030 -0.03232 -0.03755 -0.06947 -2.43483 D31 -0.31585 -0.00010 -0.02871 -0.02703 -0.05590 -0.37175 D32 1.82757 -0.00008 -0.02561 -0.03045 -0.05540 1.77217 D33 -0.00969 -0.00002 0.00086 -0.00237 -0.00152 -0.01122 D34 3.13961 0.00002 0.00068 0.00006 0.00079 3.14041 D35 3.12769 -0.00002 0.00102 -0.00215 -0.00127 3.12642 D36 -0.00619 0.00002 0.00084 0.00029 0.00105 -0.00514 D37 1.59487 0.00037 -0.05377 -0.09193 -0.14673 1.44813 D38 -0.35988 -0.00073 -0.04081 -0.10002 -0.14095 -0.50083 D39 -0.45671 0.00064 0.05222 0.10069 0.15321 -0.30350 D40 -2.60317 0.00047 0.05050 0.09465 0.14561 -2.45756 D41 1.68078 0.00045 0.05055 0.09557 0.14603 1.82681 D42 0.98336 0.00057 0.01225 0.04957 0.06029 1.04365 D43 -1.12411 0.00018 0.01999 0.04692 0.06621 -1.05790 D44 -3.14139 0.00018 0.02046 0.04234 0.06213 -3.07926 D45 -1.03405 -0.00011 0.00052 0.04116 0.04099 -0.99305 D46 -3.14151 -0.00050 0.00826 0.03852 0.04691 -3.09460 D47 1.12439 -0.00049 0.00873 0.03394 0.04284 1.16722 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.151447 0.001800 NO RMS Displacement 0.028912 0.001200 NO Predicted change in Energy=-2.032912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134586 1.988632 -3.936409 2 6 0 -3.430041 0.921201 -3.083641 3 6 0 -3.164761 1.024527 -1.711574 4 6 0 -2.591777 2.208072 -1.195380 5 6 0 -2.284586 3.263415 -2.061497 6 6 0 -2.561182 3.157300 -3.427669 7 1 0 -3.345339 1.904286 -5.001672 8 1 0 -3.862674 0.008795 -3.488939 9 1 0 -1.824492 4.171652 -1.673656 10 1 0 -2.320511 3.982658 -4.095227 11 8 0 -1.798108 1.147942 0.888486 12 16 0 -1.883658 -0.370735 0.187872 13 8 0 -0.818982 -0.609545 -0.778543 14 6 0 -2.325300 2.333243 0.275125 15 1 0 -1.567812 3.107093 0.512821 16 1 0 -3.261680 2.557989 0.829398 17 6 0 -3.423476 -0.106957 -0.782361 18 1 0 -4.249565 0.126925 -0.081160 19 1 0 -3.716307 -1.034791 -1.296299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397826 0.000000 3 C 2.424934 1.401292 0.000000 4 C 2.802862 2.433978 1.412637 0.000000 5 C 2.421335 2.800501 2.431002 1.399384 0.000000 6 C 1.397638 2.423512 2.803215 2.425920 1.397924 7 H 1.089181 2.156959 3.410474 3.892043 3.408380 8 H 2.156409 1.088082 2.162828 3.422340 3.888509 9 H 3.406167 3.889894 3.420841 2.161741 1.089497 10 H 2.159648 3.409822 3.891671 3.410550 2.157465 11 O 5.076667 4.300280 2.939946 2.469065 3.662552 12 S 4.913362 3.842291 2.682513 3.010824 4.292721 13 O 4.699432 3.804509 3.007228 3.354925 4.335180 14 C 4.302409 3.807312 2.522777 1.499688 2.515290 15 H 4.847822 4.602234 3.440241 2.185107 2.676811 16 H 4.801379 4.244914 2.969417 2.161235 3.132031 17 C 3.797759 2.520524 1.486818 2.494327 3.780564 18 H 4.424034 3.212069 2.154237 2.884599 4.197671 19 H 4.055820 2.665042 2.171969 3.433789 4.594554 6 7 8 9 10 6 C 0.000000 7 H 2.159267 0.000000 8 H 3.407451 2.479694 0.000000 9 H 2.155965 4.304604 4.977833 0.000000 10 H 1.088472 2.488282 4.305513 2.479064 0.000000 11 O 4.821721 6.136769 4.972116 3.963343 5.757248 12 S 5.096882 5.851803 4.192790 4.909385 6.122729 13 O 4.923642 5.525997 4.122214 4.967104 5.860317 14 C 3.800710 5.391574 4.683456 2.725491 4.671249 15 H 4.064082 5.917430 5.556971 2.445373 4.750502 16 H 4.355743 5.868194 5.050507 3.306766 5.212237 17 C 4.289124 4.674804 2.744423 4.653779 5.377413 18 H 4.820055 5.309244 3.431705 4.977633 5.890726 19 H 4.842591 4.744005 2.432729 5.552334 5.912448 11 12 13 14 15 11 O 0.000000 12 S 1.674682 0.000000 13 O 2.612745 1.457574 0.000000 14 C 1.434949 2.741196 3.469757 0.000000 15 H 2.008091 3.507226 4.005217 1.108661 0.000000 16 H 2.033166 3.299685 4.311093 1.111098 1.808570 17 C 2.647324 1.839014 2.652545 2.877299 3.930789 18 H 2.827070 2.432604 3.577377 2.949165 4.052901 19 H 3.635532 2.449967 2.973785 3.968366 5.004413 16 17 18 19 16 H 0.000000 17 C 3.118635 0.000000 18 H 2.777607 1.108516 0.000000 19 H 4.199207 1.100344 1.763664 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 -2.790808 -0.926009 -0.154942 2 6 0 -1.579891 -1.414466 0.344062 3 6 0 -0.498432 -0.544679 0.537808 4 6 0 -0.634759 0.825118 0.220608 5 6 0 -1.846485 1.299226 -0.294382 6 6 0 -2.924383 0.427757 -0.475674 7 1 0 -3.629215 -1.605749 -0.301039 8 1 0 -1.478437 -2.472327 0.577642 9 1 0 -1.952798 2.350552 -0.559741 10 1 0 -3.864235 0.803832 -0.875695 11 8 0 1.795928 1.236693 0.084040 12 16 0 2.093905 -0.396539 -0.135778 13 8 0 1.722081 -0.866402 -1.464499 14 6 0 0.511831 1.765152 0.445849 15 1 0 0.434495 2.693217 -0.155684 16 1 0 0.598111 2.033960 1.520483 17 6 0 0.817842 -1.036942 1.023325 18 1 0 1.040330 -0.658335 2.041147 19 1 0 0.875707 -2.133794 1.089080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9417150 0.8020296 0.6706440 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 345.0398546570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001745 -0.002795 0.003651 Ang= -0.56 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) = -0.768067007255E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9978 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 -0.000304620 -0.000801626 0.000139472 2 6 -0.000444699 0.000617130 -0.000515605 3 6 0.000534724 0.000310197 0.001180521 4 6 -0.000744977 -0.001903337 -0.000596244 5 6 -0.000145393 0.000563997 -0.000281242 6 6 0.000341194 0.000461875 0.000420854 7 1 0.000031347 0.000014683 -0.000008003 8 1 0.000111259 -0.000164404 0.000061965 9 1 -0.000045056 -0.000019469 0.000021231 10 1 -0.000089630 -0.000023060 -0.000004517 11 8 0.000090399 -0.000201842 0.001187640 12 16 -0.000449373 0.000179457 -0.000381533 13 8 0.000903324 -0.000348992 0.000315619 14 6 -0.000461009 0.000044144 -0.000587789 15 1 0.000456346 -0.000093688 -0.000247497 16 1 0.000382392 -0.000001381 -0.000059904 17 6 -0.001668635 0.002537295 0.001055488 18 1 0.000963442 -0.000400469 -0.000700835 19 1 0.000538965 -0.000770510 -0.000999621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537295 RMS 0.000682532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619439 RMS 0.000398212 Search for a local minimum. Step number 7 out of a maximum of 111 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 6 7 DE= -2.49D-04 DEPred=-2.03D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1642D+00 Trust test= 1.22D+00 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00622 0.01485 0.01604 0.01665 Eigenvalues --- 0.02084 0.02096 0.02108 0.02117 0.02118 Eigenvalues --- 0.02138 0.04566 0.05501 0.06721 0.07120 Eigenvalues --- 0.08171 0.09275 0.10608 0.12241 0.12380 Eigenvalues --- 0.14338 0.15999 0.16000 0.16007 0.16078 Eigenvalues --- 0.20661 0.21999 0.22425 0.22737 0.23115 Eigenvalues --- 0.24373 0.24649 0.31002 0.31769 0.32665 Eigenvalues --- 0.32880 0.33009 0.34217 0.34742 0.34888 Eigenvalues --- 0.34923 0.35007 0.35070 0.38931 0.41552 Eigenvalues --- 0.42284 0.45005 0.45764 0.46099 0.46592 Eigenvalues --- 0.89157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.11604995D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03128 0.11271 -0.14399 Iteration 1 RMS(Cart)= 0.02421991 RMS(Int)= 0.00057507 Iteration 2 RMS(Cart)= 0.00053149 RMS(Int)= 0.00038541 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00038541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64151 -0.00048 0.00045 -0.00192 -0.00140 2.64011 R2 2.64115 0.00048 -0.00050 0.00075 0.00036 2.64152 R3 2.05825 0.00000 0.00001 -0.00018 -0.00017 2.05808 R4 2.64806 0.00024 -0.00037 0.00165 0.00123 2.64929 R5 2.05618 0.00007 -0.00002 0.00027 0.00026 2.05643 R6 2.66950 -0.00162 0.00026 -0.00203 -0.00177 2.66773 R7 2.80968 -0.00111 -0.00028 -0.00114 -0.00124 2.80844 R8 2.64445 0.00040 -0.00002 0.00148 0.00139 2.64584 R9 2.83400 0.00004 -0.00038 0.00066 0.00022 2.83422 R10 2.64169 -0.00027 0.00037 -0.00163 -0.00120 2.64049 R11 2.05885 -0.00003 0.00012 -0.00014 -0.00002 2.05883 R12 2.05691 -0.00003 0.00008 -0.00032 -0.00024 2.05668 R13 3.16469 0.00003 -0.00722 -0.00645 -0.01378 3.15091 R14 2.71166 0.00047 0.00092 0.00281 0.00358 2.71524 R15 2.75442 0.00051 0.00087 0.00107 0.00193 2.75635 R16 3.47523 0.00057 0.00091 0.00344 0.00439 3.47962 R17 2.09507 0.00019 -0.00072 0.00109 0.00037 2.09544 R18 2.09967 -0.00035 0.00035 -0.00082 -0.00047 2.09920 R19 2.09479 -0.00125 0.00187 -0.00394 -0.00207 2.09272 R20 2.07935 0.00097 -0.00213 0.00368 0.00154 2.08089 A1 2.09808 -0.00009 -0.00035 -0.00028 -0.00058 2.09750 A2 2.09051 0.00007 -0.00003 0.00009 0.00003 2.09055 A3 2.09456 0.00002 0.00039 0.00019 0.00055 2.09511 A4 2.09558 -0.00001 0.00050 0.00103 0.00140 2.09698 A5 2.09110 0.00013 -0.00044 0.00004 -0.00033 2.09077 A6 2.09650 -0.00012 -0.00006 -0.00108 -0.00107 2.09543 A7 2.09019 0.00015 0.00005 -0.00092 -0.00083 2.08936 A8 2.12102 -0.00007 -0.00138 -0.00435 -0.00519 2.11583 A9 2.07123 -0.00008 0.00134 0.00544 0.00619 2.07742 A10 2.08831 0.00023 -0.00068 0.00000 -0.00053 2.08778 A11 2.09474 0.00007 0.00286 0.00676 0.00880 2.10355 A12 2.10010 -0.00030 -0.00218 -0.00677 -0.00828 2.09182 A13 2.09924 -0.00014 0.00072 0.00059 0.00115 2.10039 A14 2.09562 0.00004 -0.00013 -0.00018 -0.00022 2.09539 A15 2.08832 0.00010 -0.00059 -0.00041 -0.00093 2.08740 A16 2.09483 -0.00015 -0.00022 -0.00040 -0.00059 2.09425 A17 2.09615 0.00002 0.00035 0.00018 0.00051 2.09666 A18 2.09216 0.00012 -0.00013 0.00023 0.00008 2.09224 A19 2.15494 -0.00088 0.00544 0.00403 0.00724 2.16218 A20 1.96996 -0.00027 0.00779 0.00589 0.01354 1.98349 A21 1.70461 -0.00015 -0.00221 0.00288 -0.00044 1.70418 A22 1.86012 0.00111 -0.00642 0.00530 -0.00067 1.85945 A23 1.99925 0.00086 0.00075 0.00807 0.00709 2.00634 A24 1.97131 -0.00017 -0.00023 -0.00446 -0.00426 1.96705 A25 1.93508 -0.00026 0.00081 -0.00044 0.00069 1.93577 A26 1.80689 -0.00024 0.00121 -0.00042 0.00121 1.80809 A27 1.83742 -0.00041 -0.00338 -0.00387 -0.00654 1.83087 A28 1.90463 0.00020 0.00068 0.00106 0.00163 1.90626 A29 1.86835 0.00075 -0.00233 0.00832 0.00618 1.87453 A30 1.94382 0.00003 -0.00189 0.00275 0.00049 1.94431 A31 1.97807 -0.00055 0.00252 -0.00661 -0.00383 1.97424 A32 1.89707 -0.00040 0.00037 -0.00169 -0.00156 1.89550 A33 1.92655 -0.00025 0.00305 -0.00587 -0.00275 1.92380 A34 1.84942 0.00039 -0.00162 0.00289 0.00130 1.85072 D1 0.01156 -0.00002 -0.00037 -0.00082 -0.00120 0.01036 D2 -3.12571 0.00004 -0.00124 0.00092 -0.00041 -3.12612 D3 -3.13858 -0.00001 0.00009 -0.00075 -0.00063 -3.13920 D4 0.00734 0.00005 -0.00078 0.00099 0.00017 0.00751 D5 -0.00315 0.00004 0.00044 0.00184 0.00233 -0.00082 D6 3.12839 0.00006 0.00045 0.00262 0.00307 3.13146 D7 -3.13619 0.00003 -0.00002 0.00177 0.00176 -3.13443 D8 -0.00465 0.00005 -0.00002 0.00254 0.00250 -0.00215 D9 -0.00564 -0.00003 -0.00046 -0.00142 -0.00195 -0.00759 D10 -3.10519 -0.00004 -0.00071 -0.00646 -0.00738 -3.11257 D11 3.13161 -0.00009 0.00041 -0.00315 -0.00274 3.12887 D12 0.03206 -0.00010 0.00016 -0.00820 -0.00817 0.02389 D13 -0.00859 0.00007 0.00122 0.00263 0.00397 -0.00462 D14 3.12484 0.00001 0.00146 0.00092 0.00262 3.12746 D15 3.09216 0.00008 0.00141 0.00731 0.00900 3.10116 D16 -0.05760 0.00002 0.00165 0.00559 0.00766 -0.04994 D17 2.24888 0.00023 0.00118 0.02307 0.02462 2.27350 D18 -1.96284 0.00022 -0.00099 0.02768 0.02681 -1.93603 D19 0.12060 0.00036 -0.00266 0.02881 0.02619 0.14679 D20 -0.85112 0.00022 0.00095 0.01822 0.01939 -0.83172 D21 1.22035 0.00020 -0.00122 0.02283 0.02158 1.24193 D22 -2.97940 0.00035 -0.00288 0.02396 0.02096 -2.95843 D23 0.01703 -0.00005 -0.00115 -0.00162 -0.00285 0.01418 D24 -3.12059 -0.00006 -0.00122 -0.00270 -0.00392 -3.12452 D25 -3.11638 0.00001 -0.00143 0.00003 -0.00159 -3.11797 D26 0.02919 0.00000 -0.00150 -0.00105 -0.00266 0.02652 D27 0.71498 -0.00026 -0.01603 -0.03771 -0.05355 0.66144 D28 2.77806 -0.00007 -0.01409 -0.03573 -0.05000 2.72806 D29 -1.36121 -0.00013 -0.01277 -0.03793 -0.05044 -1.41165 D30 -2.43483 -0.00032 -0.01578 -0.03940 -0.05486 -2.48968 D31 -0.37175 -0.00013 -0.01383 -0.03743 -0.05131 -0.42307 D32 1.77217 -0.00019 -0.01251 -0.03962 -0.05176 1.72041 D33 -0.01122 0.00000 0.00032 -0.00060 -0.00029 -0.01151 D34 3.14041 -0.00002 0.00031 -0.00138 -0.00103 3.13937 D35 3.12642 0.00001 0.00039 0.00047 0.00078 3.12720 D36 -0.00514 -0.00001 0.00039 -0.00030 0.00004 -0.00510 D37 1.44813 0.00115 -0.02722 -0.00893 -0.03661 1.41152 D38 -0.50083 0.00006 -0.02159 -0.01822 -0.03991 -0.54074 D39 -0.30350 0.00062 0.02677 0.04344 0.07040 -0.23310 D40 -2.45756 0.00049 0.02581 0.04454 0.07066 -2.38690 D41 1.82681 0.00052 0.02584 0.04505 0.07091 1.89772 D42 1.04365 0.00005 0.00704 -0.01296 -0.00665 1.03699 D43 -1.05790 -0.00019 0.01048 -0.02007 -0.00992 -1.06781 D44 -3.07926 -0.00030 0.01055 -0.01931 -0.00905 -3.08831 D45 -0.99305 0.00006 0.00150 -0.02211 -0.02098 -1.01403 D46 -3.09460 -0.00018 0.00494 -0.02922 -0.02424 -3.11884 D47 1.16722 -0.00028 0.00501 -0.02846 -0.02338 1.14385 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.100835 0.001800 NO RMS Displacement 0.024243 0.001200 NO Predicted change in Energy=-1.202110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141319 1.992670 -3.936745 2 6 0 -3.428044 0.922167 -3.086062 3 6 0 -3.159361 1.021828 -1.713721 4 6 0 -2.589259 2.205196 -1.196496 5 6 0 -2.292720 3.265791 -2.061098 6 6 0 -2.573795 3.163562 -3.426000 7 1 0 -3.354556 1.909585 -5.001519 8 1 0 -3.856447 0.008179 -3.492650 9 1 0 -1.837955 4.176178 -1.672036 10 1 0 -2.342033 3.993449 -4.090886 11 8 0 -1.836169 1.141681 0.909236 12 16 0 -1.898839 -0.371369 0.211424 13 8 0 -0.816356 -0.625527 -0.732580 14 6 0 -2.310987 2.338356 0.271239 15 1 0 -1.518975 3.082694 0.490884 16 1 0 -3.233542 2.611348 0.826537 17 6 0 -3.420741 -0.115003 -0.792869 18 1 0 -4.262931 0.104936 -0.108239 19 1 0 -3.690808 -1.044021 -1.318743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397087 0.000000 3 C 2.425839 1.401942 0.000000 4 C 2.803374 2.433143 1.411701 0.000000 5 C 2.420539 2.798587 2.430454 1.400120 0.000000 6 C 1.397831 2.422634 2.803893 2.426808 1.397287 7 H 1.089090 2.156240 3.411133 3.892463 3.407765 8 H 2.155652 1.088218 2.162869 3.421254 3.886724 9 H 3.405197 3.887987 3.420201 2.162259 1.089488 10 H 2.160031 3.409086 3.892232 3.411227 2.156840 11 O 5.090298 4.306351 2.940256 2.476351 3.680104 12 S 4.933532 3.858123 2.689999 3.016223 4.306789 13 O 4.746270 3.841243 3.027554 3.372150 4.368863 14 C 4.303031 3.811152 2.528449 1.499804 2.510033 15 H 4.839840 4.594232 3.434868 2.182375 2.672980 16 H 4.804177 4.266098 2.997497 2.161648 3.106747 17 C 3.795303 2.516845 1.486161 2.497519 3.782936 18 H 4.413503 3.198802 2.153168 2.897684 4.205519 19 H 4.046896 2.656756 2.169372 3.433040 4.591320 6 7 8 9 10 6 C 0.000000 7 H 2.159701 0.000000 8 H 3.406771 2.478694 0.000000 9 H 2.154818 4.303833 4.976059 0.000000 10 H 1.088347 2.489366 4.305081 2.477564 0.000000 11 O 4.840079 6.150788 4.974230 3.983860 5.778383 12 S 5.116850 5.873383 4.206715 4.922530 6.144748 13 O 4.969939 5.576117 4.154723 4.998261 5.911078 14 C 3.797316 5.392111 4.688821 2.716186 4.665665 15 H 4.057236 5.908641 5.548421 2.444520 4.743366 16 H 4.338695 5.871401 5.081327 3.261782 5.185175 17 C 4.289486 4.670768 2.737487 4.657508 5.377724 18 H 4.818289 5.293967 3.410108 4.990088 5.888282 19 H 4.836528 4.732831 2.420833 5.550528 5.905936 11 12 13 14 15 11 O 0.000000 12 S 1.667390 0.000000 13 O 2.618894 1.458598 0.000000 14 C 1.436845 2.741542 3.467878 0.000000 15 H 2.010762 3.486107 3.967548 1.108858 0.000000 16 H 2.029633 3.325116 4.330242 1.110850 1.809577 17 C 2.643347 1.841335 2.654636 2.895316 3.935734 18 H 2.828298 2.432691 3.578025 2.990360 4.093322 19 H 3.630547 2.450516 2.963309 3.984021 5.002138 16 17 18 19 16 H 0.000000 17 C 3.176556 0.000000 18 H 2.866277 1.107418 0.000000 19 H 4.262985 1.101160 1.764298 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 -2.800833 -0.927152 -0.155629 2 6 0 -1.587077 -1.417801 0.332131 3 6 0 -0.502713 -0.550045 0.523437 4 6 0 -0.639696 0.820125 0.212361 5 6 0 -1.856416 1.297510 -0.289665 6 6 0 -2.936374 0.428801 -0.467002 7 1 0 -3.639993 -1.606214 -0.299851 8 1 0 -1.484060 -2.477144 0.558842 9 1 0 -1.964957 2.350564 -0.547117 10 1 0 -3.879340 0.808438 -0.855833 11 8 0 1.800278 1.232737 0.119672 12 16 0 2.103123 -0.388656 -0.124379 13 8 0 1.760864 -0.852525 -1.464227 14 6 0 0.502704 1.767902 0.426956 15 1 0 0.435219 2.671291 -0.212497 16 1 0 0.566289 2.077568 1.491875 17 6 0 0.810085 -1.052167 1.006250 18 1 0 1.024516 -0.699449 2.033861 19 1 0 0.865134 -2.151296 1.044172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510586 0.7962322 0.6653838 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 344.7611835842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002242 0.001730 -0.000900 Ang= -0.34 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) = -0.769567333033E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9978 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 -0.000292213 -0.000721993 -0.000031978 2 6 -0.000381054 0.000376976 -0.000552462 3 6 0.000539708 0.000315373 0.001166207 4 6 -0.000504929 -0.001884163 -0.000200596 5 6 -0.000081120 0.000627600 -0.000290155 6 6 0.000307944 0.000501131 0.000351069 7 1 0.000022830 0.000079480 -0.000068622 8 1 0.000044183 -0.000135455 0.000067189 9 1 0.000017409 -0.000017644 0.000069192 10 1 -0.000061589 -0.000011818 -0.000092028 11 8 -0.000025949 0.002099305 0.000895838 12 16 -0.000838244 -0.001826578 -0.001774793 13 8 0.000101516 0.000399232 0.000815372 14 6 -0.000106469 -0.000686593 -0.000233755 15 1 0.000360566 -0.000075924 -0.000132960 16 1 0.000282050 -0.000099901 -0.000023479 17 6 -0.000680700 0.001904872 0.001076302 18 1 0.000735771 -0.000202055 -0.000373063 19 1 0.000560291 -0.000641846 -0.000667278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099305 RMS 0.000712812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391483 RMS 0.000359554 Search for a local minimum. Step number 8 out of a maximum of 111 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 6 7 8 DE= -1.50D-04 DEPred=-1.20D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4000D+00 6.0351D-01 Trust test= 1.25D+00 RLast= 2.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00569 0.01478 0.01616 0.01672 Eigenvalues --- 0.02082 0.02097 0.02108 0.02117 0.02118 Eigenvalues --- 0.02138 0.04530 0.05711 0.06708 0.07100 Eigenvalues --- 0.08237 0.09320 0.10859 0.12062 0.12369 Eigenvalues --- 0.14044 0.15999 0.16000 0.16002 0.16096 Eigenvalues --- 0.20878 0.21999 0.22204 0.22745 0.23478 Eigenvalues --- 0.24424 0.24725 0.31328 0.31727 0.32689 Eigenvalues --- 0.32831 0.33010 0.34490 0.34882 0.34909 Eigenvalues --- 0.34991 0.35022 0.36735 0.39552 0.41523 Eigenvalues --- 0.42434 0.44714 0.45650 0.45839 0.46738 Eigenvalues --- 0.89953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.27297270D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00364 -0.84407 -0.33896 0.17939 Iteration 1 RMS(Cart)= 0.03307843 RMS(Int)= 0.00091937 Iteration 2 RMS(Cart)= 0.00109648 RMS(Int)= 0.00021349 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00021349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64011 -0.00021 -0.00205 0.00006 -0.00195 2.63817 R2 2.64152 0.00053 0.00093 0.00107 0.00207 2.64359 R3 2.05808 0.00006 -0.00026 0.00032 0.00006 2.05814 R4 2.64929 0.00047 0.00191 0.00103 0.00293 2.65221 R5 2.05643 0.00007 0.00032 0.00015 0.00047 2.05691 R6 2.66773 -0.00133 -0.00154 -0.00258 -0.00429 2.66344 R7 2.80844 -0.00085 -0.00009 -0.00260 -0.00254 2.80590 R8 2.64584 0.00057 0.00158 0.00169 0.00323 2.64907 R9 2.83422 -0.00010 0.00082 -0.00067 -0.00009 2.83413 R10 2.64049 -0.00008 -0.00186 0.00026 -0.00158 2.63891 R11 2.05883 0.00002 -0.00016 0.00018 0.00002 2.05885 R12 2.05668 0.00003 -0.00042 0.00032 -0.00009 2.05658 R13 3.15091 0.00139 -0.00943 0.00307 -0.00633 3.14458 R14 2.71524 -0.00073 0.00338 -0.00398 -0.00080 2.71444 R15 2.75635 -0.00052 0.00109 -0.00120 -0.00011 2.75624 R16 3.47962 -0.00051 0.00377 -0.00453 -0.00048 3.47914 R17 2.09544 0.00018 0.00134 0.00012 0.00146 2.09689 R18 2.09920 -0.00027 -0.00066 -0.00042 -0.00109 2.09812 R19 2.09272 -0.00083 -0.00426 -0.00109 -0.00535 2.08737 R20 2.08089 0.00072 0.00392 0.00079 0.00471 2.08560 A1 2.09750 -0.00010 -0.00015 -0.00060 -0.00073 2.09676 A2 2.09055 0.00014 -0.00012 0.00132 0.00118 2.09173 A3 2.09511 -0.00004 0.00027 -0.00070 -0.00044 2.09467 A4 2.09698 0.00001 0.00088 0.00065 0.00147 2.09845 A5 2.09077 0.00011 0.00001 0.00058 0.00062 2.09139 A6 2.09543 -0.00013 -0.00090 -0.00123 -0.00210 2.09333 A7 2.08936 0.00012 -0.00098 0.00017 -0.00081 2.08855 A8 2.11583 -0.00010 -0.00354 -0.00215 -0.00544 2.11039 A9 2.07742 -0.00002 0.00465 0.00208 0.00645 2.08387 A10 2.08778 0.00018 0.00005 -0.00020 0.00001 2.08780 A11 2.10355 0.00018 0.00682 0.00446 0.01065 2.11419 A12 2.09182 -0.00036 -0.00688 -0.00430 -0.01073 2.08108 A13 2.10039 -0.00008 0.00046 0.00051 0.00085 2.10124 A14 2.09539 -0.00003 0.00009 -0.00098 -0.00084 2.09455 A15 2.08740 0.00011 -0.00054 0.00047 -0.00001 2.08739 A16 2.09425 -0.00013 -0.00025 -0.00050 -0.00076 2.09349 A17 2.09666 -0.00004 0.00027 -0.00073 -0.00046 2.09621 A18 2.09224 0.00017 -0.00002 0.00124 0.00123 2.09346 A19 2.16218 -0.00080 0.00256 -0.00013 0.00158 2.16376 A20 1.98349 -0.00062 0.00911 -0.00495 0.00443 1.98792 A21 1.70418 -0.00010 -0.00175 -0.00278 -0.00491 1.69927 A22 1.85945 0.00083 0.00661 0.00153 0.00787 1.86732 A23 2.00634 0.00065 0.00779 0.00327 0.01024 2.01658 A24 1.96705 -0.00010 -0.00426 -0.00098 -0.00506 1.96199 A25 1.93577 -0.00015 -0.00064 0.00072 0.00030 1.93607 A26 1.80809 -0.00020 0.00103 0.00008 0.00164 1.80974 A27 1.83087 -0.00038 -0.00519 -0.00497 -0.01016 1.82071 A28 1.90626 0.00015 0.00121 0.00161 0.00275 1.90901 A29 1.87453 0.00051 0.00630 0.00208 0.00802 1.88256 A30 1.94431 0.00011 0.00318 0.00094 0.00433 1.94865 A31 1.97424 -0.00038 -0.00590 -0.00195 -0.00784 1.96640 A32 1.89550 -0.00034 -0.00195 -0.00165 -0.00353 1.89198 A33 1.92380 -0.00029 -0.00519 -0.00291 -0.00795 1.91585 A34 1.85072 0.00035 0.00333 0.00335 0.00662 1.85734 D1 0.01036 -0.00001 -0.00040 -0.00117 -0.00152 0.00884 D2 -3.12612 0.00003 0.00161 -0.00121 0.00050 -3.12562 D3 -3.13920 0.00000 -0.00106 0.00036 -0.00071 -3.13991 D4 0.00751 0.00003 0.00094 0.00032 0.00131 0.00882 D5 -0.00082 0.00001 0.00181 -0.00007 0.00170 0.00088 D6 3.13146 0.00003 0.00209 0.00113 0.00317 3.13463 D7 -3.13443 0.00001 0.00247 -0.00161 0.00088 -3.13354 D8 -0.00215 0.00002 0.00275 -0.00041 0.00235 0.00021 D9 -0.00759 -0.00001 -0.00180 0.00113 -0.00066 -0.00825 D10 -3.11257 0.00000 -0.00595 -0.00196 -0.00768 -3.12025 D11 3.12887 -0.00005 -0.00381 0.00117 -0.00267 3.12619 D12 0.02389 -0.00004 -0.00795 -0.00191 -0.00969 0.01420 D13 -0.00462 0.00003 0.00260 0.00014 0.00265 -0.00197 D14 3.12746 -0.00005 0.00127 -0.00536 -0.00417 3.12329 D15 3.10116 0.00002 0.00646 0.00307 0.00932 3.11048 D16 -0.04994 -0.00006 0.00513 -0.00243 0.00249 -0.04745 D17 2.27350 0.00013 0.02224 0.01242 0.03461 2.30811 D18 -1.93603 0.00010 0.02569 0.01224 0.03784 -1.89818 D19 0.14679 0.00038 0.02813 0.01587 0.04401 0.19080 D20 -0.83172 0.00014 0.01825 0.00940 0.02776 -0.80396 D21 1.24193 0.00010 0.02170 0.00921 0.03099 1.27293 D22 -2.95843 0.00038 0.02414 0.01284 0.03716 -2.92128 D23 0.01418 -0.00002 -0.00121 -0.00138 -0.00248 0.01170 D24 -3.12452 -0.00002 -0.00225 -0.00056 -0.00274 -3.12726 D25 -3.11797 0.00005 0.00006 0.00404 0.00409 -3.11387 D26 0.02652 0.00005 -0.00098 0.00486 0.00383 0.03036 D27 0.66144 -0.00020 -0.04789 -0.02323 -0.07163 0.58981 D28 2.72806 -0.00006 -0.04406 -0.02149 -0.06584 2.66222 D29 -1.41165 -0.00004 -0.04605 -0.01956 -0.06569 -1.47734 D30 -2.48968 -0.00027 -0.04920 -0.02873 -0.07837 -2.56806 D31 -0.42307 -0.00013 -0.04537 -0.02698 -0.07258 -0.49565 D32 1.72041 -0.00011 -0.04736 -0.02505 -0.07243 1.64798 D33 -0.01151 0.00001 -0.00099 0.00135 0.00032 -0.01119 D34 3.13937 -0.00001 -0.00127 0.00017 -0.00114 3.13823 D35 3.12720 0.00001 0.00005 0.00053 0.00058 3.12778 D36 -0.00510 -0.00001 -0.00023 -0.00066 -0.00088 -0.00598 D37 1.41152 0.00075 -0.03196 -0.03063 -0.06227 1.34926 D38 -0.54074 0.00006 -0.04114 -0.02932 -0.07006 -0.61080 D39 -0.23310 0.00041 0.06772 0.04082 0.10858 -0.12453 D40 -2.38690 0.00028 0.06767 0.04004 0.10759 -2.27931 D41 1.89772 0.00034 0.06796 0.04015 0.10782 2.00554 D42 1.03699 -0.00007 -0.00348 0.00344 0.00010 1.03710 D43 -1.06781 -0.00031 -0.00987 0.00205 -0.00773 -1.07554 D44 -3.08831 -0.00038 -0.00990 0.00058 -0.00931 -3.09762 D45 -1.01403 0.00040 -0.01479 0.00948 -0.00513 -1.01916 D46 -3.11884 0.00016 -0.02117 0.00809 -0.01296 -3.13180 D47 1.14385 0.00009 -0.02120 0.00663 -0.01453 1.12931 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.132063 0.001800 NO RMS Displacement 0.033033 0.001200 NO Predicted change in Energy=-9.431678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153903 1.998376 -3.937039 2 6 0 -3.431060 0.924238 -3.089461 3 6 0 -3.153262 1.017178 -1.716881 4 6 0 -2.583249 2.197548 -1.198896 5 6 0 -2.297703 3.265357 -2.061082 6 6 0 -2.587535 3.170042 -3.423795 7 1 0 -3.373457 1.920036 -5.000922 8 1 0 -3.857925 0.009472 -3.496586 9 1 0 -1.844725 4.175628 -1.669646 10 1 0 -2.365697 4.004646 -4.086075 11 8 0 -1.899619 1.136116 0.940332 12 16 0 -1.920652 -0.372279 0.237950 13 8 0 -0.804421 -0.617777 -0.668197 14 6 0 -2.294421 2.341262 0.265754 15 1 0 -1.456168 3.040460 0.465082 16 1 0 -3.196593 2.681233 0.816405 17 6 0 -3.416862 -0.125478 -0.806095 18 1 0 -4.276778 0.072872 -0.141781 19 1 0 -3.650807 -1.057226 -1.349390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396057 0.000000 3 C 2.427313 1.403491 0.000000 4 C 2.804058 2.431941 1.409431 0.000000 5 C 2.420234 2.796945 2.429972 1.401826 0.000000 6 C 1.398926 2.422179 2.805071 2.428156 1.396451 7 H 1.089122 2.156064 3.412999 3.893178 3.407314 8 H 2.155316 1.088467 2.163185 3.419335 3.885325 9 H 3.405208 3.886370 3.419109 2.163290 1.089497 10 H 2.160694 3.408394 3.893366 3.413024 2.156796 11 O 5.109351 4.316183 2.940501 2.484006 3.701435 12 S 4.956959 3.877364 2.696531 3.017875 4.319734 13 O 4.801004 3.890958 3.047928 3.372228 4.387339 14 C 4.303458 3.815413 2.534097 1.499758 2.503623 15 H 4.831864 4.584034 3.425603 2.179366 2.672128 16 H 4.802431 4.289265 3.031253 2.161384 3.070690 17 C 3.792454 2.513138 1.484816 2.499131 3.784874 18 H 4.401408 3.182590 2.152891 2.915438 4.218105 19 H 4.034792 2.646193 2.164660 3.428685 4.584989 6 7 8 9 10 6 C 0.000000 7 H 2.160443 0.000000 8 H 3.407109 2.479515 0.000000 9 H 2.154068 4.303732 4.974690 0.000000 10 H 1.088297 2.489603 4.305306 2.477856 0.000000 11 O 4.863711 6.171322 4.979008 4.006699 5.806071 12 S 5.138204 5.900095 4.224395 4.932357 6.168689 13 O 5.012024 5.640296 4.209169 5.006183 5.957035 14 C 3.792831 5.392552 4.694357 2.704237 4.659435 15 H 4.052179 5.899876 5.536256 2.448806 4.740246 16 H 4.311518 5.869582 5.116401 3.200190 5.145495 17 C 4.289591 4.667181 2.729741 4.660134 5.377838 18 H 4.818466 5.276291 3.381445 5.008179 5.887998 19 H 4.827370 4.719608 2.406490 5.545021 5.896058 11 12 13 14 15 11 O 0.000000 12 S 1.664042 0.000000 13 O 2.619726 1.458541 0.000000 14 C 1.436420 2.739303 3.442133 0.000000 15 H 2.012222 3.451683 3.884816 1.109629 0.000000 16 H 2.021110 3.359549 4.337049 1.110275 1.811505 17 C 2.635081 1.841083 2.661996 2.914369 3.934892 18 H 2.819989 2.427691 3.579298 3.039970 4.138925 19 H 3.622186 2.445861 2.959569 3.999775 4.989968 16 17 18 19 16 H 0.000000 17 C 3.249408 0.000000 18 H 2.981353 1.104586 0.000000 19 H 4.344313 1.103654 1.768412 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 -2.816548 -0.921246 -0.154416 2 6 0 -1.601004 -1.420581 0.316854 3 6 0 -0.507983 -0.560046 0.502786 4 6 0 -0.640102 0.810508 0.201751 5 6 0 -1.861589 1.298928 -0.282534 6 6 0 -2.948289 0.438847 -0.454056 7 1 0 -3.661139 -1.594384 -0.294908 8 1 0 -1.499632 -2.482288 0.534252 9 1 0 -1.966672 2.354749 -0.529928 10 1 0 -3.894177 0.826380 -0.827558 11 8 0 1.809647 1.221188 0.182876 12 16 0 2.111493 -0.388147 -0.113716 13 8 0 1.797813 -0.807072 -1.475130 14 6 0 0.499069 1.763503 0.409991 15 1 0 0.452801 2.634526 -0.275906 16 1 0 0.528730 2.122715 1.460134 17 6 0 0.799581 -1.079225 0.977559 18 1 0 1.009379 -0.766651 2.016017 19 1 0 0.848332 -2.181759 0.967772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658682 0.7895586 0.6604831 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 344.5430543820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006170 0.001739 0.000108 Ang= -0.73 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) = -0.771038650986E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9978 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 -0.000139226 -0.000352427 0.000051865 2 6 -0.000062236 0.000136019 -0.000381672 3 6 0.000075792 0.000547845 0.000266132 4 6 -0.000363535 -0.000669083 -0.000043218 5 6 -0.000061244 0.000287000 -0.000395759 6 6 0.000120413 0.000135596 0.000343323 7 1 0.000012196 0.000087060 -0.000010799 8 1 -0.000044590 0.000029345 0.000047150 9 1 0.000014586 -0.000027122 0.000065978 10 1 -0.000012353 -0.000026887 -0.000078361 11 8 0.000252908 0.002520389 0.000748707 12 16 -0.001063014 -0.002711716 -0.001181719 13 8 -0.000259661 0.000736885 0.000340609 14 6 0.000538865 -0.000582304 0.000299940 15 1 0.000073949 0.000070834 -0.000151262 16 1 -0.000093614 0.000204516 0.000062092 17 6 0.001208532 -0.000489493 -0.000207409 18 1 -0.000303985 0.000147102 0.000140231 19 1 0.000106217 -0.000043557 0.000084173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711716 RMS 0.000620965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206227 RMS 0.000298914 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -1.47D-04 DEPred=-9.43D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.4000D+00 8.6882D-01 Trust test= 1.56D+00 RLast= 2.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00498 0.01465 0.01609 0.01672 Eigenvalues --- 0.02082 0.02100 0.02108 0.02117 0.02118 Eigenvalues --- 0.02138 0.04516 0.05593 0.06823 0.07056 Eigenvalues --- 0.08062 0.09365 0.10705 0.11643 0.12400 Eigenvalues --- 0.13880 0.16000 0.16000 0.16004 0.16094 Eigenvalues --- 0.21121 0.21999 0.22056 0.22713 0.23537 Eigenvalues --- 0.24572 0.25054 0.31259 0.31395 0.32642 Eigenvalues --- 0.32846 0.33038 0.34393 0.34880 0.34915 Eigenvalues --- 0.35005 0.35019 0.38034 0.41351 0.41758 Eigenvalues --- 0.43277 0.45057 0.45574 0.45826 0.46748 Eigenvalues --- 0.90187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.05457429D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66407 -0.63222 -0.15890 0.15753 -0.03048 Iteration 1 RMS(Cart)= 0.03026202 RMS(Int)= 0.00072021 Iteration 2 RMS(Cart)= 0.00082716 RMS(Int)= 0.00024407 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00021 -0.00118 -0.00105 -0.00216 2.63600 R2 2.64359 0.00012 0.00132 0.00024 0.00165 2.64524 R3 2.05814 0.00000 0.00009 -0.00017 -0.00009 2.05806 R4 2.65221 0.00026 0.00176 0.00125 0.00297 2.65518 R5 2.05691 -0.00002 0.00029 -0.00003 0.00026 2.05717 R6 2.66344 -0.00025 -0.00323 0.00025 -0.00318 2.66026 R7 2.80590 0.00013 -0.00233 0.00230 0.00009 2.80599 R8 2.64907 0.00029 0.00207 0.00104 0.00305 2.65212 R9 2.83413 0.00026 -0.00022 0.00186 0.00143 2.83556 R10 2.63891 -0.00021 -0.00088 -0.00118 -0.00203 2.63688 R11 2.05885 0.00001 0.00003 -0.00001 0.00002 2.05887 R12 2.05658 0.00002 0.00000 -0.00011 -0.00011 2.05648 R13 3.14458 0.00221 -0.00307 0.00412 0.00110 3.14568 R14 2.71444 -0.00045 -0.00086 -0.00054 -0.00154 2.71290 R15 2.75624 -0.00053 0.00002 -0.00041 -0.00039 2.75585 R16 3.47914 -0.00070 -0.00032 -0.00267 -0.00278 3.47637 R17 2.09689 0.00007 0.00078 0.00070 0.00148 2.09838 R18 2.09812 0.00017 -0.00083 0.00097 0.00015 2.09827 R19 2.08737 0.00035 -0.00333 0.00145 -0.00188 2.08549 R20 2.08560 -0.00003 0.00292 0.00014 0.00306 2.08867 A1 2.09676 -0.00002 -0.00058 -0.00002 -0.00056 2.09620 A2 2.09173 0.00010 0.00091 0.00035 0.00124 2.09297 A3 2.09467 -0.00008 -0.00033 -0.00033 -0.00068 2.09399 A4 2.09845 0.00001 0.00106 0.00024 0.00120 2.09965 A5 2.09139 0.00003 0.00044 -0.00018 0.00032 2.09171 A6 2.09333 -0.00004 -0.00151 -0.00006 -0.00152 2.09181 A7 2.08855 0.00003 -0.00050 -0.00028 -0.00075 2.08780 A8 2.11039 -0.00011 -0.00404 -0.00139 -0.00499 2.10541 A9 2.08387 0.00009 0.00469 0.00170 0.00588 2.08975 A10 2.08780 -0.00007 0.00003 -0.00051 -0.00030 2.08749 A11 2.11419 0.00039 0.00691 0.00329 0.00938 2.12358 A12 2.08108 -0.00033 -0.00699 -0.00277 -0.00914 2.07194 A13 2.10124 0.00003 0.00062 0.00035 0.00082 2.10206 A14 2.09455 -0.00009 -0.00070 -0.00037 -0.00099 2.09356 A15 2.08739 0.00006 0.00007 0.00002 0.00017 2.08756 A16 2.09349 0.00002 -0.00061 0.00021 -0.00039 2.09310 A17 2.09621 -0.00009 -0.00034 -0.00038 -0.00073 2.09548 A18 2.09346 0.00007 0.00097 0.00017 0.00113 2.09459 A19 2.16376 -0.00049 0.00104 -0.00151 -0.00172 2.16204 A20 1.98792 -0.00072 0.00150 -0.00589 -0.00432 1.98360 A21 1.69927 0.00028 -0.00100 0.00013 -0.00138 1.69789 A22 1.86732 -0.00012 0.00433 0.00022 0.00459 1.87191 A23 2.01658 0.00015 0.00610 0.00316 0.00806 2.02464 A24 1.96199 -0.00018 -0.00336 -0.00188 -0.00498 1.95701 A25 1.93607 -0.00006 0.00061 -0.00162 -0.00072 1.93535 A26 1.80974 0.00018 0.00049 0.00189 0.00288 1.81261 A27 1.82071 -0.00009 -0.00576 -0.00062 -0.00610 1.81461 A28 1.90901 0.00002 0.00174 -0.00076 0.00090 1.90991 A29 1.88256 0.00017 0.00692 0.00271 0.00945 1.89201 A30 1.94865 -0.00015 0.00227 -0.00210 0.00016 1.94880 A31 1.96640 0.00005 -0.00552 0.00076 -0.00463 1.96177 A32 1.89198 -0.00011 -0.00237 -0.00050 -0.00295 1.88902 A33 1.91585 -0.00003 -0.00564 -0.00065 -0.00613 1.90972 A34 1.85734 0.00005 0.00409 -0.00033 0.00373 1.86107 D1 0.00884 0.00003 -0.00135 0.00075 -0.00057 0.00827 D2 -3.12562 0.00001 -0.00026 0.00011 -0.00012 -3.12574 D3 -3.13991 0.00002 -0.00025 -0.00058 -0.00083 -3.14074 D4 0.00882 0.00000 0.00084 -0.00123 -0.00038 0.00844 D5 0.00088 -0.00003 0.00129 -0.00129 0.00000 0.00088 D6 3.13463 -0.00002 0.00260 -0.00169 0.00088 3.13551 D7 -3.13354 -0.00001 0.00018 0.00005 0.00025 -3.13330 D8 0.00021 -0.00001 0.00149 -0.00036 0.00113 0.00133 D9 -0.00825 0.00000 -0.00032 0.00088 0.00053 -0.00773 D10 -3.12025 0.00007 -0.00587 -0.00012 -0.00593 -3.12618 D11 3.12619 0.00002 -0.00141 0.00152 0.00009 3.12628 D12 0.01420 0.00009 -0.00696 0.00052 -0.00637 0.00783 D13 -0.00197 -0.00004 0.00205 -0.00197 0.00009 -0.00189 D14 3.12329 0.00001 -0.00269 -0.00117 -0.00382 3.11947 D15 3.11048 -0.00010 0.00733 -0.00103 0.00630 3.11678 D16 -0.04745 -0.00006 0.00258 -0.00024 0.00240 -0.04505 D17 2.30811 0.00020 0.02470 0.01032 0.03515 2.34326 D18 -1.89818 0.00009 0.02743 0.01018 0.03763 -1.86055 D19 0.19080 0.00008 0.03049 0.00879 0.03932 0.23012 D20 -0.80396 0.00026 0.01927 0.00935 0.02880 -0.77516 D21 1.27293 0.00015 0.02200 0.00922 0.03128 1.30420 D22 -2.92128 0.00015 0.02506 0.00783 0.03297 -2.88831 D23 0.01170 0.00004 -0.00213 0.00144 -0.00066 0.01104 D24 -3.12726 0.00003 -0.00232 0.00149 -0.00079 -3.12805 D25 -3.11387 -0.00001 0.00245 0.00061 0.00296 -3.11092 D26 0.03036 -0.00002 0.00226 0.00066 0.00282 0.03318 D27 0.58981 -0.00028 -0.04315 -0.02010 -0.06346 0.52634 D28 2.66222 -0.00007 -0.04060 -0.01673 -0.05759 2.60463 D29 -1.47734 -0.00021 -0.04030 -0.02027 -0.06053 -1.53788 D30 -2.56806 -0.00023 -0.04785 -0.01929 -0.06726 -2.63531 D31 -0.49565 -0.00002 -0.04529 -0.01592 -0.06138 -0.55703 D32 1.64798 -0.00017 -0.04499 -0.01946 -0.06432 1.58365 D33 -0.01119 -0.00001 0.00047 0.00018 0.00062 -0.01057 D34 3.13823 -0.00001 -0.00083 0.00059 -0.00025 3.13798 D35 3.12778 0.00000 0.00066 0.00013 0.00075 3.12853 D36 -0.00598 0.00000 -0.00064 0.00054 -0.00012 -0.00610 D37 1.34926 0.00003 -0.02866 -0.02011 -0.04879 1.30046 D38 -0.61080 0.00026 -0.03352 -0.01855 -0.05190 -0.66271 D39 -0.12453 0.00007 0.05953 0.02953 0.08905 -0.03547 D40 -2.27931 0.00007 0.05970 0.02860 0.08830 -2.19101 D41 2.00554 0.00002 0.05981 0.02894 0.08854 2.09408 D42 1.03710 -0.00044 -0.00671 -0.00149 -0.00836 1.02873 D43 -1.07554 -0.00030 -0.01208 -0.00025 -0.01236 -1.08791 D44 -3.09762 -0.00028 -0.01254 0.00078 -0.01185 -3.10947 D45 -1.01916 0.00027 -0.00923 0.00480 -0.00448 -1.02364 D46 -3.13180 0.00041 -0.01460 0.00604 -0.00848 -3.14028 D47 1.12931 0.00042 -0.01506 0.00707 -0.00797 1.12134 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.119164 0.001800 NO RMS Displacement 0.030192 0.001200 NO Predicted change in Energy=-5.891178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166526 2.004407 -3.937258 2 6 0 -3.434330 0.926568 -3.093265 3 6 0 -3.147143 1.012642 -1.720564 4 6 0 -2.577970 2.190845 -1.201300 5 6 0 -2.301937 3.264950 -2.061385 6 6 0 -2.600013 3.176010 -3.421650 7 1 0 -3.392349 1.931218 -5.000148 8 1 0 -3.861227 0.012031 -3.501242 9 1 0 -1.849807 4.174708 -1.667755 10 1 0 -2.386126 4.014380 -4.081691 11 8 0 -1.952897 1.135475 0.965917 12 16 0 -1.943596 -0.374277 0.264819 13 8 0 -0.796795 -0.608287 -0.605139 14 6 0 -2.278583 2.343028 0.261146 15 1 0 -1.402847 3.001210 0.442539 16 1 0 -3.159786 2.742141 0.806192 17 6 0 -3.411111 -0.137170 -0.818859 18 1 0 -4.289738 0.042850 -0.175799 19 1 0 -3.612054 -1.071028 -1.374884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394912 0.000000 3 C 2.428519 1.405060 0.000000 4 C 2.804749 2.431312 1.407748 0.000000 5 C 2.419790 2.795554 2.429696 1.403439 0.000000 6 C 1.399801 2.421551 2.805923 2.429195 1.395379 7 H 1.089077 2.155756 3.414613 3.893823 3.406489 8 H 2.154595 1.088606 2.163782 3.418144 3.884077 9 H 3.405084 3.884998 3.418264 2.164143 1.089507 10 H 2.160990 3.407390 3.894163 3.414489 2.156472 11 O 5.125335 4.326112 2.942532 2.490252 3.717668 12 S 4.981079 3.897591 2.704407 3.021885 4.334006 13 O 4.852300 3.937403 3.065244 3.370925 4.403189 14 C 4.304614 3.820234 2.539980 1.500514 2.498927 15 H 4.825639 4.575257 3.417014 2.177111 2.673491 16 H 4.800480 4.310157 3.061997 2.161589 3.038459 17 C 3.790856 2.510976 1.484863 2.502007 3.787949 18 H 4.388380 3.166115 2.152282 2.931839 4.229505 19 H 4.027723 2.640987 2.162711 3.426262 4.581310 6 7 8 9 10 6 C 0.000000 7 H 2.160777 0.000000 8 H 3.407016 2.479888 0.000000 9 H 2.153220 4.303199 4.973466 0.000000 10 H 1.088240 2.489099 4.304840 2.477989 0.000000 11 O 4.881935 6.188632 4.985916 4.022909 5.827018 12 S 5.159988 5.927400 4.243791 4.943370 6.192600 13 O 5.050271 5.701061 4.261801 5.011490 5.998454 14 C 3.789481 5.393633 4.700412 2.694357 4.654592 15 H 4.049163 5.892863 5.525597 2.455649 4.739410 16 H 4.286752 5.867305 5.147767 3.144631 5.109652 17 C 4.290637 4.664950 2.723976 4.663753 5.378851 18 H 4.817407 5.257906 3.353079 5.025081 5.886661 19 H 4.821910 4.712143 2.399271 5.541573 5.889914 11 12 13 14 15 11 O 0.000000 12 S 1.664625 0.000000 13 O 2.616389 1.458334 0.000000 14 C 1.435604 2.737878 3.414148 0.000000 15 H 2.014310 3.423142 3.807019 1.110414 0.000000 16 H 2.015806 3.388845 4.336007 1.110354 1.812786 17 C 2.632762 1.839614 2.665009 2.932646 3.933659 18 H 2.821023 2.423329 3.578961 3.086500 4.179518 19 H 3.619503 2.440869 2.955050 4.013791 4.976619 16 17 18 19 16 H 0.000000 17 C 3.315779 0.000000 18 H 3.086628 1.103593 0.000000 19 H 4.416096 1.105275 1.771379 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 -2.831917 -0.914957 -0.153537 2 6 0 -1.615019 -1.423712 0.300452 3 6 0 -0.513362 -0.570651 0.481648 4 6 0 -0.640899 0.801350 0.193376 5 6 0 -1.866481 1.300633 -0.273858 6 6 0 -2.959208 0.449097 -0.440935 7 1 0 -3.682019 -1.581674 -0.291024 8 1 0 -1.516458 -2.487687 0.508556 9 1 0 -1.967818 2.359235 -0.510752 10 1 0 -3.907264 0.844296 -0.800482 11 8 0 1.814875 1.212010 0.236848 12 16 0 2.121020 -0.388730 -0.102095 13 8 0 1.832278 -0.760066 -1.482485 14 6 0 0.496902 1.758223 0.396717 15 1 0 0.468892 2.600977 -0.325779 16 1 0 0.496707 2.159213 1.432136 17 6 0 0.790891 -1.107502 0.945905 18 1 0 0.993166 -0.834605 1.995919 19 1 0 0.835793 -2.210520 0.891440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9800630 0.7833420 0.6556613 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 344.3221154766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006443 0.001594 0.000087 Ang= -0.76 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) = -0.771948028152E-01 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9978 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 0.000062146 -0.000004671 -0.000026371 2 6 0.000104929 -0.000187196 0.000161296 3 6 -0.000218636 0.000366813 -0.000170898 4 6 -0.000260979 0.000030062 0.000264961 5 6 -0.000046366 -0.000056763 -0.000082266 6 6 -0.000022763 -0.000070189 0.000104829 7 1 -0.000029406 0.000075415 -0.000006802 8 1 -0.000073794 0.000095330 0.000060198 9 1 0.000007648 -0.000021628 0.000071335 10 1 0.000015379 0.000006510 -0.000076406 11 8 -0.000004850 0.002283739 0.000430741 12 16 -0.001106676 -0.002262232 -0.000661596 13 8 -0.000113230 0.000639818 -0.000137272 14 6 0.000894280 -0.000490690 0.000303905 15 1 -0.000132210 0.000056983 -0.000166593 16 1 -0.000145264 0.000243792 0.000068658 17 6 0.002096494 -0.001357476 -0.000826394 18 1 -0.000810208 0.000265921 0.000259811 19 1 -0.000216494 0.000386464 0.000428865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283739 RMS 0.000627960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000560 RMS 0.000293955 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -9.09D-05 DEPred=-5.89D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3797D-01 Trust test= 1.54D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00554 0.01455 0.01604 0.01668 Eigenvalues --- 0.02087 0.02100 0.02108 0.02118 0.02119 Eigenvalues --- 0.02138 0.04483 0.05487 0.06773 0.06952 Eigenvalues --- 0.07529 0.09611 0.10615 0.11772 0.12447 Eigenvalues --- 0.14226 0.16000 0.16003 0.16004 0.16090 Eigenvalues --- 0.21298 0.22000 0.22145 0.22722 0.23552 Eigenvalues --- 0.24627 0.25425 0.31063 0.31520 0.32600 Eigenvalues --- 0.32848 0.33041 0.34304 0.34879 0.34912 Eigenvalues --- 0.35003 0.35015 0.37445 0.40843 0.41698 Eigenvalues --- 0.42938 0.45269 0.45808 0.46323 0.49467 Eigenvalues --- 0.90161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.88249502D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.52208 -1.69271 0.23364 0.09316 -0.15617 Iteration 1 RMS(Cart)= 0.05321014 RMS(Int)= 0.00272583 Iteration 2 RMS(Cart)= 0.00291433 RMS(Int)= 0.00126002 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00126001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63600 0.00002 -0.00312 0.00022 -0.00263 2.63337 R2 2.64524 -0.00008 0.00214 0.00016 0.00274 2.64798 R3 2.05806 0.00001 -0.00021 0.00011 -0.00010 2.05796 R4 2.65518 -0.00018 0.00426 -0.00104 0.00306 2.65824 R5 2.05717 -0.00007 0.00037 -0.00018 0.00019 2.05735 R6 2.66026 0.00020 -0.00378 -0.00060 -0.00475 2.65551 R7 2.80599 0.00011 0.00112 -0.00173 0.00026 2.80624 R8 2.65212 -0.00007 0.00431 -0.00012 0.00392 2.65603 R9 2.83556 0.00004 0.00231 -0.00092 0.00063 2.83619 R10 2.63688 -0.00004 -0.00304 0.00020 -0.00267 2.63421 R11 2.05887 0.00001 0.00003 0.00009 0.00012 2.05899 R12 2.05648 0.00005 -0.00022 0.00028 0.00006 2.05653 R13 3.14568 0.00200 -0.00173 0.00360 0.00155 3.14724 R14 2.71290 -0.00052 -0.00125 -0.00244 -0.00470 2.70820 R15 2.75585 -0.00011 -0.00028 0.00042 0.00015 2.75600 R16 3.47637 -0.00077 -0.00347 -0.00372 -0.00626 3.47011 R17 2.09838 -0.00010 0.00208 -0.00050 0.00158 2.09996 R18 2.09827 0.00024 0.00057 0.00036 0.00093 2.09920 R19 2.08549 0.00084 -0.00196 0.00201 0.00005 2.08554 R20 2.08867 -0.00050 0.00373 -0.00169 0.00204 2.09071 A1 2.09620 -0.00003 -0.00078 -0.00049 -0.00108 2.09512 A2 2.09297 0.00008 0.00154 0.00062 0.00206 2.09504 A3 2.09399 -0.00005 -0.00077 -0.00011 -0.00097 2.09302 A4 2.09965 0.00001 0.00173 0.00033 0.00165 2.10130 A5 2.09171 0.00001 0.00020 0.00036 0.00077 2.09248 A6 2.09181 -0.00002 -0.00194 -0.00069 -0.00242 2.08939 A7 2.08780 0.00007 -0.00112 0.00059 -0.00049 2.08731 A8 2.10541 -0.00023 -0.00703 -0.00287 -0.00813 2.09728 A9 2.08975 0.00016 0.00832 0.00227 0.00875 2.09849 A10 2.08749 -0.00015 -0.00071 -0.00071 -0.00066 2.08684 A11 2.12358 0.00045 0.01424 0.00407 0.01491 2.13849 A12 2.07194 -0.00029 -0.01361 -0.00331 -0.01428 2.05766 A13 2.10206 0.00007 0.00133 0.00059 0.00127 2.10333 A14 2.09356 -0.00011 -0.00126 -0.00091 -0.00184 2.09172 A15 2.08756 0.00004 -0.00007 0.00031 0.00057 2.08813 A16 2.09310 0.00003 -0.00045 -0.00031 -0.00068 2.09241 A17 2.09548 -0.00006 -0.00085 -0.00020 -0.00109 2.09439 A18 2.09459 0.00004 0.00131 0.00051 0.00178 2.09637 A19 2.16204 -0.00025 -0.00081 -0.00235 -0.01062 2.15142 A20 1.98360 -0.00058 -0.00237 -0.00442 -0.00636 1.97724 A21 1.69789 0.00038 -0.00449 -0.00121 -0.00925 1.68864 A22 1.87191 -0.00046 0.00504 -0.00017 0.00530 1.87722 A23 2.02464 -0.00015 0.01224 0.00181 0.00784 2.03248 A24 1.95701 -0.00015 -0.00721 -0.00138 -0.00747 1.94954 A25 1.93535 0.00001 -0.00136 -0.00085 -0.00060 1.93475 A26 1.81261 0.00032 0.00522 0.00289 0.01044 1.82305 A27 1.81461 0.00003 -0.01019 -0.00227 -0.01082 1.80380 A28 1.90991 -0.00004 0.00133 -0.00010 0.00084 1.91075 A29 1.89201 -0.00010 0.01121 0.00139 0.01209 1.90410 A30 1.94880 -0.00027 -0.00020 -0.00406 -0.00453 1.94428 A31 1.96177 0.00021 -0.00511 0.00036 -0.00420 1.95757 A32 1.88902 0.00013 -0.00393 0.00117 -0.00288 1.88614 A33 1.90972 0.00018 -0.00707 0.00301 -0.00361 1.90611 A34 1.86107 -0.00014 0.00463 -0.00175 0.00281 1.86388 D1 0.00827 0.00003 -0.00042 -0.00060 -0.00095 0.00732 D2 -3.12574 -0.00002 0.00007 -0.00192 -0.00179 -3.12752 D3 -3.14074 0.00004 -0.00143 0.00174 0.00033 -3.14041 D4 0.00844 -0.00001 -0.00094 0.00042 -0.00051 0.00794 D5 0.00088 -0.00002 -0.00013 -0.00004 -0.00017 0.00071 D6 3.13551 -0.00003 0.00064 0.00032 0.00090 3.13641 D7 -3.13330 -0.00003 0.00087 -0.00239 -0.00146 -3.13476 D8 0.00133 -0.00004 0.00164 -0.00202 -0.00039 0.00095 D9 -0.00773 0.00001 0.00047 0.00115 0.00157 -0.00616 D10 -3.12618 0.00008 -0.00773 0.00142 -0.00620 -3.13238 D11 3.12628 0.00005 -0.00001 0.00248 0.00242 3.12870 D12 0.00783 0.00012 -0.00821 0.00274 -0.00535 0.00247 D13 -0.00189 -0.00004 0.00004 -0.00107 -0.00106 -0.00295 D14 3.11947 0.00005 -0.00457 0.00141 -0.00281 3.11666 D15 3.11678 -0.00012 0.00792 -0.00140 0.00648 3.12326 D16 -0.04505 -0.00003 0.00331 0.00108 0.00474 -0.04032 D17 2.34326 0.00017 0.04836 0.00877 0.05774 2.40100 D18 -1.86055 0.00010 0.05058 0.00866 0.05917 -1.80138 D19 0.23012 -0.00013 0.05284 0.00382 0.05673 0.28684 D20 -0.77516 0.00024 0.04030 0.00906 0.05004 -0.72512 D21 1.30420 0.00017 0.04252 0.00895 0.05148 1.35568 D22 -2.88831 -0.00005 0.04478 0.00411 0.04903 -2.83928 D23 0.01104 0.00005 -0.00058 0.00044 -0.00004 0.01099 D24 -3.12805 0.00004 -0.00085 0.00064 -0.00009 -3.12815 D25 -3.11092 -0.00005 0.00361 -0.00205 0.00129 -3.10963 D26 0.03318 -0.00006 0.00334 -0.00185 0.00124 0.03442 D27 0.52634 -0.00026 -0.09886 -0.02525 -0.12482 0.40153 D28 2.60463 -0.00006 -0.08857 -0.02115 -0.11096 2.49367 D29 -1.53788 -0.00021 -0.09302 -0.02288 -0.11560 -1.65348 D30 -2.63531 -0.00017 -0.10330 -0.02276 -0.12639 -2.76170 D31 -0.55703 0.00003 -0.09301 -0.01866 -0.11253 -0.66956 D32 1.58365 -0.00011 -0.09746 -0.02039 -0.11718 1.46648 D33 -0.01057 -0.00002 0.00063 0.00012 0.00067 -0.00989 D34 3.13798 -0.00001 -0.00013 -0.00024 -0.00039 3.13759 D35 3.12853 -0.00001 0.00090 -0.00009 0.00072 3.12925 D36 -0.00610 -0.00001 0.00014 -0.00045 -0.00035 -0.00645 D37 1.30046 -0.00032 -0.08887 -0.02722 -0.11639 1.18408 D38 -0.66271 0.00019 -0.09158 -0.02498 -0.11559 -0.77830 D39 -0.03547 -0.00002 0.14538 0.03771 0.18267 0.14719 D40 -2.19101 0.00002 0.14324 0.03619 0.17936 -2.01164 D41 2.09408 -0.00007 0.14364 0.03606 0.17865 2.27272 D42 1.02873 -0.00048 -0.00375 0.00038 -0.00464 1.02409 D43 -1.08791 -0.00018 -0.00778 0.00377 -0.00457 -1.09248 D44 -3.10947 -0.00018 -0.00732 0.00358 -0.00440 -3.11387 D45 -1.02364 0.00013 -0.00087 0.00575 0.00455 -1.01909 D46 -3.14028 0.00043 -0.00490 0.00914 0.00462 -3.13566 D47 1.12134 0.00043 -0.00444 0.00896 0.00479 1.12613 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.208179 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-5.756233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186241 2.012695 -3.936594 2 6 0 -3.439553 0.928646 -3.098401 3 6 0 -3.137979 1.004029 -1.726496 4 6 0 -2.571130 2.178959 -1.204088 5 6 0 -2.309403 3.262700 -2.059931 6 6 0 -2.619757 3.184121 -3.416633 7 1 0 -3.423029 1.948370 -4.997617 8 1 0 -3.867575 0.014981 -3.507413 9 1 0 -1.858378 4.171237 -1.662064 10 1 0 -2.417754 4.028546 -4.072738 11 8 0 -2.063061 1.136584 1.004523 12 16 0 -1.979177 -0.372234 0.304419 13 8 0 -0.783914 -0.564918 -0.508712 14 6 0 -2.252393 2.342317 0.253398 15 1 0 -1.312574 2.915110 0.406782 16 1 0 -3.085625 2.848202 0.786112 17 6 0 -3.399175 -0.158417 -0.840089 18 1 0 -4.308092 -0.005679 -0.233030 19 1 0 -3.550026 -1.093547 -1.411753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393520 0.000000 3 C 2.429870 1.406681 0.000000 4 C 2.805814 2.430197 1.405236 0.000000 5 C 2.419343 2.793468 2.428850 1.405511 0.000000 6 C 1.401251 2.420849 2.806763 2.430652 1.393963 7 H 1.089025 2.155721 3.416616 3.894838 3.405528 8 H 2.153897 1.088704 2.163837 3.415973 3.882110 9 H 3.405292 3.882986 3.416539 2.164932 1.089570 10 H 2.161658 3.406286 3.895032 3.416672 2.156305 11 O 5.142348 4.332661 2.937939 2.494523 3.737905 12 S 5.013091 3.924814 2.713216 3.022348 4.348787 13 O 4.915856 3.998705 3.079971 3.347619 4.402733 14 C 4.305434 3.826535 2.548580 1.500849 2.490351 15 H 4.815589 4.555918 3.396352 2.172737 2.683125 16 H 4.797098 4.347344 3.117197 2.161826 2.978975 17 C 3.787798 2.506653 1.485000 2.506289 3.792053 18 H 4.364490 3.136506 2.149213 2.955103 4.244364 19 H 4.019440 2.635574 2.160712 3.422084 4.575606 6 7 8 9 10 6 C 0.000000 7 H 2.161443 0.000000 8 H 3.407160 2.481193 0.000000 9 H 2.152350 4.302928 4.971584 0.000000 10 H 1.088270 2.488596 4.304681 2.478833 0.000000 11 O 4.903972 6.207591 4.987166 4.044960 5.853873 12 S 5.186929 5.965023 4.271539 4.952250 6.222437 13 O 5.087398 5.782025 4.340214 4.991579 6.039174 14 C 3.783216 5.394325 4.708397 2.677535 4.646092 15 H 4.049641 5.881848 5.500882 2.481105 4.746289 16 H 4.241809 5.863025 5.203167 3.041401 5.044570 17 C 4.291694 4.660918 2.713684 4.668577 5.379951 18 H 4.812550 5.225221 3.303947 5.048749 5.881472 19 H 4.814914 4.704020 2.391958 5.535548 5.882068 11 12 13 14 15 11 O 0.000000 12 S 1.665447 0.000000 13 O 2.611743 1.458411 0.000000 14 C 1.433118 2.728743 3.345035 0.000000 15 H 2.020812 3.355811 3.637060 1.111251 0.000000 16 H 2.005737 3.439109 4.315534 1.110847 1.814409 17 C 2.620080 1.836304 2.667330 2.960489 3.918566 18 H 2.806504 2.418069 3.578908 3.158417 4.232434 19 H 3.608731 2.435797 2.957416 4.032585 4.937874 16 17 18 19 16 H 0.000000 17 C 3.432580 0.000000 18 H 3.267678 1.103621 0.000000 19 H 4.536923 1.106356 1.774122 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 -2.854598 -0.900119 -0.149494 2 6 0 -1.636215 -1.426722 0.274922 3 6 0 -0.519834 -0.588398 0.447141 4 6 0 -0.636814 0.786485 0.181249 5 6 0 -1.867131 1.305916 -0.256900 6 6 0 -2.971634 0.470541 -0.416133 7 1 0 -3.715420 -1.554315 -0.279838 8 1 0 -1.544537 -2.494102 0.468754 9 1 0 -1.959537 2.369128 -0.476455 10 1 0 -3.922167 0.880279 -0.752189 11 8 0 1.820504 1.184516 0.341888 12 16 0 2.132460 -0.393337 -0.090287 13 8 0 1.867129 -0.668912 -1.497632 14 6 0 0.501969 1.745187 0.372588 15 1 0 0.515618 2.529343 -0.414679 16 1 0 0.450707 2.225476 1.372926 17 6 0 0.779184 -1.156817 0.888363 18 1 0 0.968496 -0.947909 1.955367 19 1 0 0.816852 -2.255767 0.766241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048805 0.7761952 0.6508411 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 344.2165738187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012127 0.001765 0.001034 Ang= -1.41 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) = -0.773216837210E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 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 0.000292012 0.000690533 0.000019360 2 6 0.000175794 -0.000415355 0.000365993 3 6 -0.000477638 -0.000100922 -0.000709048 4 6 -0.000301568 0.001268194 0.000091726 5 6 -0.000030991 -0.000323767 0.000117855 6 6 -0.000264189 -0.000549673 -0.000349649 7 1 -0.000018854 0.000021621 0.000035410 8 1 -0.000070535 0.000142939 -0.000019258 9 1 -0.000030860 0.000003140 0.000018319 10 1 0.000037174 -0.000004075 -0.000016440 11 8 0.000113245 0.002072895 0.000922126 12 16 -0.001386798 -0.002422475 -0.000203224 13 8 0.000378869 0.000437947 -0.000559832 14 6 0.001167249 0.000118208 0.000631782 15 1 -0.000251039 0.000060918 -0.000156973 16 1 -0.000112751 0.000346615 0.000100786 17 6 0.002397566 -0.002093244 -0.001220262 18 1 -0.001105301 0.000159016 0.000333723 19 1 -0.000511386 0.000587487 0.000597606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422475 RMS 0.000767613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519820 RMS 0.000397463 Search for a local minimum. Step number 11 out of a maximum of 111 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 10 11 DE= -1.27D-04 DEPred=-5.76D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 2.4000D+00 1.4307D+00 Trust test= 2.20D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00591 0.01489 0.01634 0.01689 Eigenvalues --- 0.02087 0.02101 0.02108 0.02118 0.02120 Eigenvalues --- 0.02141 0.04447 0.05533 0.06436 0.06957 Eigenvalues --- 0.07496 0.09652 0.10670 0.11893 0.12443 Eigenvalues --- 0.14169 0.16000 0.16002 0.16015 0.16132 Eigenvalues --- 0.21365 0.21998 0.22079 0.22687 0.23703 Eigenvalues --- 0.24674 0.25334 0.31090 0.32168 0.32608 Eigenvalues --- 0.32849 0.33053 0.34193 0.34878 0.34911 Eigenvalues --- 0.35004 0.35025 0.36510 0.40437 0.41608 Eigenvalues --- 0.43562 0.45361 0.45807 0.46470 0.54055 Eigenvalues --- 0.91411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.24971408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51934 1.28568 -2.66784 1.56873 -0.70591 Iteration 1 RMS(Cart)= 0.07672077 RMS(Int)= 0.01244367 Iteration 2 RMS(Cart)= 0.01228639 RMS(Int)= 0.00331491 Iteration 3 RMS(Cart)= 0.00020625 RMS(Int)= 0.00330998 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00330998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00023 -0.00458 0.00115 -0.00263 2.63074 R2 2.64798 -0.00062 0.00288 -0.00057 0.00356 2.65155 R3 2.05796 -0.00003 -0.00038 0.00011 -0.00027 2.05769 R4 2.65824 -0.00022 0.00529 -0.00045 0.00439 2.66263 R5 2.05735 -0.00008 0.00034 -0.00007 0.00027 2.05762 R6 2.65551 0.00125 -0.00576 0.00172 -0.00542 2.65009 R7 2.80624 0.00060 0.00161 -0.00025 0.00378 2.81002 R8 2.65603 -0.00025 0.00573 0.00015 0.00509 2.66112 R9 2.83619 0.00071 0.00314 0.00104 0.00170 2.83790 R10 2.63421 0.00016 -0.00453 0.00103 -0.00306 2.63115 R11 2.05899 0.00000 0.00007 0.00016 0.00023 2.05922 R12 2.05653 0.00001 -0.00025 0.00027 0.00002 2.05655 R13 3.14724 0.00252 -0.00148 0.00724 0.00525 3.15249 R14 2.70820 0.00024 -0.00200 -0.00329 -0.00788 2.70032 R15 2.75600 0.00056 0.00083 0.00087 0.00170 2.75770 R16 3.47011 -0.00040 -0.00475 -0.00580 -0.00789 3.46222 R17 2.09996 -0.00020 0.00250 -0.00061 0.00189 2.10185 R18 2.09920 0.00029 0.00136 0.00028 0.00164 2.10084 R19 2.08554 0.00112 -0.00021 0.00253 0.00232 2.08786 R20 2.09071 -0.00074 0.00361 -0.00211 0.00150 2.09221 A1 2.09512 0.00007 -0.00136 -0.00041 -0.00123 2.09388 A2 2.09504 -0.00003 0.00232 0.00046 0.00251 2.09755 A3 2.09302 -0.00004 -0.00096 -0.00005 -0.00127 2.09174 A4 2.10130 0.00003 0.00275 0.00055 0.00210 2.10340 A5 2.09248 -0.00010 0.00020 -0.00023 0.00057 2.09305 A6 2.08939 0.00006 -0.00294 -0.00032 -0.00267 2.08672 A7 2.08731 -0.00007 -0.00149 0.00024 -0.00116 2.08615 A8 2.09728 -0.00023 -0.01219 -0.00329 -0.01043 2.08685 A9 2.09849 0.00030 0.01396 0.00305 0.01170 2.11019 A10 2.08684 -0.00035 -0.00127 -0.00125 -0.00021 2.08662 A11 2.13849 0.00042 0.02171 0.00450 0.01611 2.15460 A12 2.05766 -0.00006 -0.02050 -0.00307 -0.01578 2.04188 A13 2.10333 0.00017 0.00222 0.00102 0.00132 2.10465 A14 2.09172 -0.00010 -0.00218 -0.00085 -0.00207 2.08965 A15 2.08813 -0.00007 -0.00003 -0.00017 0.00075 2.08888 A16 2.09241 0.00014 -0.00083 -0.00015 -0.00081 2.09160 A17 2.09439 -0.00007 -0.00112 -0.00017 -0.00138 2.09301 A18 2.09637 -0.00007 0.00196 0.00032 0.00219 2.09856 A19 2.15142 -0.00014 -0.00487 -0.00696 -0.02932 2.12209 A20 1.97724 -0.00057 -0.00537 -0.00576 -0.00980 1.96745 A21 1.68864 0.00064 -0.00338 -0.00465 -0.01685 1.67179 A22 1.87722 -0.00060 0.00377 0.00220 0.00614 1.88336 A23 2.03248 -0.00039 0.01478 0.00019 -0.00196 2.03052 A24 1.94954 -0.00013 -0.01151 -0.00067 -0.00932 1.94021 A25 1.93475 0.00012 -0.00138 0.00005 0.00335 1.93810 A26 1.82305 0.00046 0.01005 0.00540 0.02172 1.84477 A27 1.80380 0.00007 -0.01248 -0.00468 -0.01259 1.79121 A28 1.91075 -0.00011 0.00083 -0.00034 -0.00055 1.91019 A29 1.90410 -0.00025 0.02078 0.00016 0.01883 1.92293 A30 1.94428 -0.00028 -0.00546 -0.00316 -0.00881 1.93546 A31 1.95757 0.00033 -0.00648 0.00073 -0.00445 1.95312 A32 1.88614 0.00018 -0.00489 0.00096 -0.00404 1.88211 A33 1.90611 0.00033 -0.00803 0.00428 -0.00231 1.90381 A34 1.86388 -0.00031 0.00339 -0.00284 0.00022 1.86410 D1 0.00732 0.00004 -0.00106 -0.00032 -0.00121 0.00611 D2 -3.12752 0.00000 -0.00186 -0.00071 -0.00239 -3.12992 D3 -3.14041 0.00002 -0.00116 0.00069 -0.00042 -3.14082 D4 0.00794 -0.00001 -0.00196 0.00029 -0.00160 0.00633 D5 0.00071 -0.00004 0.00009 -0.00079 -0.00071 0.00000 D6 3.13641 -0.00005 0.00149 -0.00119 0.00017 3.13658 D7 -3.13476 -0.00002 0.00017 -0.00180 -0.00151 -3.13627 D8 0.00095 -0.00003 0.00157 -0.00220 -0.00063 0.00032 D9 -0.00616 0.00001 0.00096 0.00193 0.00274 -0.00342 D10 -3.13238 0.00010 -0.01250 0.00198 -0.01010 3.14070 D11 3.12870 0.00005 0.00178 0.00232 0.00393 3.13263 D12 0.00247 0.00014 -0.01168 0.00237 -0.00891 -0.00643 D13 -0.00295 -0.00007 0.00011 -0.00241 -0.00234 -0.00529 D14 3.11666 0.00015 -0.00290 0.00718 0.00524 3.12189 D15 3.12326 -0.00016 0.01306 -0.00251 0.01048 3.13374 D16 -0.04032 0.00005 0.01004 0.00707 0.01805 -0.02226 D17 2.40100 0.00019 0.08095 0.01016 0.09263 2.49363 D18 -1.80138 0.00008 0.08493 0.00950 0.09422 -1.70716 D19 0.28684 -0.00028 0.08095 0.00419 0.08550 0.37234 D20 -0.72512 0.00028 0.06771 0.01023 0.07972 -0.64540 D21 1.35568 0.00017 0.07169 0.00958 0.08131 1.43700 D22 -2.83928 -0.00019 0.06771 0.00426 0.07259 -2.76669 D23 0.01099 0.00007 -0.00108 0.00132 0.00045 0.01145 D24 -3.12815 0.00007 -0.00188 0.00267 0.00101 -3.12714 D25 -3.10963 -0.00014 0.00135 -0.00792 -0.00703 -3.11666 D26 0.03442 -0.00014 0.00055 -0.00657 -0.00648 0.02794 D27 0.40153 -0.00040 -0.15537 -0.04764 -0.20435 0.19717 D28 2.49367 -0.00016 -0.14007 -0.04078 -0.18416 2.30951 D29 -1.65348 -0.00031 -0.14822 -0.04166 -0.18904 -1.84251 D30 -2.76170 -0.00019 -0.15814 -0.03818 -0.19678 -2.95848 D31 -0.66956 0.00004 -0.14284 -0.03133 -0.17659 -0.84615 D32 1.46648 -0.00010 -0.15100 -0.03220 -0.18146 1.28501 D33 -0.00989 -0.00002 0.00099 0.00028 0.00109 -0.00880 D34 3.13759 -0.00001 -0.00040 0.00069 0.00022 3.13781 D35 3.12925 -0.00002 0.00179 -0.00107 0.00054 3.12979 D36 -0.00645 0.00000 0.00040 -0.00067 -0.00033 -0.00678 D37 1.18408 -0.00034 -0.12064 -0.04853 -0.16901 1.01507 D38 -0.77830 0.00018 -0.12144 -0.04686 -0.16456 -0.94286 D39 0.14719 -0.00013 0.21162 0.06769 0.27696 0.42415 D40 -2.01164 -0.00007 0.20959 0.06427 0.27343 -1.73821 D41 2.27272 -0.00015 0.20962 0.06443 0.27091 2.54364 D42 1.02409 -0.00058 -0.02229 0.00481 -0.02010 1.00399 D43 -1.09248 -0.00020 -0.02502 0.00796 -0.01810 -1.11058 D44 -3.11387 -0.00011 -0.02204 0.00854 -0.01496 -3.12883 D45 -1.01909 -0.00005 -0.01612 0.01237 -0.00423 -1.02332 D46 -3.13566 0.00032 -0.01884 0.01552 -0.00223 -3.13790 D47 1.12613 0.00041 -0.01586 0.01610 0.00091 1.12704 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.325391 0.001800 NO RMS Displacement 0.083571 0.001200 NO Predicted change in Energy=-1.392878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215942 2.026199 -3.936299 2 6 0 -3.444739 0.931731 -3.106952 3 6 0 -3.122632 0.992740 -1.736617 4 6 0 -2.563599 2.165929 -1.209607 5 6 0 -2.326013 3.264252 -2.058301 6 6 0 -2.653632 3.199056 -3.409983 7 1 0 -3.467604 1.973322 -4.994381 8 1 0 -3.871025 0.018181 -3.518407 9 1 0 -1.879234 4.172426 -1.654528 10 1 0 -2.470797 4.052514 -4.060011 11 8 0 -2.235250 1.152992 1.041525 12 16 0 -2.039611 -0.361713 0.370430 13 8 0 -0.776947 -0.501356 -0.347738 14 6 0 -2.209962 2.335706 0.240004 15 1 0 -1.187227 2.756867 0.357227 16 1 0 -2.942681 2.994184 0.755211 17 6 0 -3.376962 -0.188398 -0.869788 18 1 0 -4.331794 -0.078909 -0.324812 19 1 0 -3.449187 -1.124023 -1.457298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.432149 1.409004 0.000000 4 C 2.807121 2.428903 1.402366 0.000000 5 C 2.419013 2.791391 2.428548 1.408205 0.000000 6 C 1.403137 2.420421 2.808548 2.432512 1.392346 7 H 1.088883 2.155881 3.419587 3.896003 3.404452 8 H 2.153115 1.088848 2.164402 3.413612 3.880199 9 H 3.405812 3.881036 3.415140 2.166181 1.089690 10 H 2.162521 3.405315 3.896828 3.419448 2.156192 11 O 5.148104 4.326855 2.920821 2.490270 3.751610 12 S 5.062983 3.967312 2.728942 3.026558 4.373601 13 O 5.021454 4.096842 3.108625 3.324056 4.416496 14 C 4.306890 3.833788 2.558037 1.501751 2.481506 15 H 4.804573 4.519736 3.352926 2.167619 2.718280 16 H 4.798118 4.407048 3.201151 2.165691 2.892933 17 C 3.786008 2.502836 1.486998 2.513939 3.799716 18 H 4.326598 3.090075 2.145623 2.991433 4.266716 19 H 4.015439 2.635812 2.159941 3.416050 4.569429 6 7 8 9 10 6 C 0.000000 7 H 2.162242 0.000000 8 H 3.407604 2.482704 0.000000 9 H 2.151456 4.302743 4.969812 0.000000 10 H 1.088282 2.487913 4.304627 2.480055 0.000000 11 O 4.917046 6.214804 4.975594 4.063549 5.872681 12 S 5.229495 6.022686 4.315258 4.968360 6.268982 13 O 5.156776 5.912271 4.460536 4.976643 6.114559 14 C 3.776853 5.395532 4.717596 2.659356 4.637413 15 H 4.066662 5.869733 5.451946 2.555355 4.778938 16 H 4.180235 5.863063 5.289823 2.885484 4.952686 17 C 4.295421 4.657630 2.702214 4.677156 5.383679 18 H 4.804119 5.173330 3.228124 5.084982 5.872281 19 H 4.809875 4.701578 2.393898 5.527751 5.876045 11 12 13 14 15 11 O 0.000000 12 S 1.668225 0.000000 13 O 2.606448 1.459311 0.000000 14 C 1.428946 2.705938 3.232321 0.000000 15 H 2.034461 3.232998 3.358769 1.112251 0.000000 16 H 1.993094 3.496518 4.257429 1.111714 1.815579 17 C 2.599221 1.832126 2.670311 2.994099 3.869766 18 H 2.789256 2.411937 3.579934 3.263672 4.288951 19 H 3.592013 2.430763 2.959680 4.047992 4.844613 16 17 18 19 16 H 0.000000 17 C 3.599729 0.000000 18 H 3.541185 1.104848 0.000000 19 H 4.702274 1.107150 1.775889 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 -2.887522 -0.880005 -0.144027 2 6 0 -1.666028 -1.432173 0.231590 3 6 0 -0.529661 -0.614343 0.390070 4 6 0 -0.634019 0.765497 0.162518 5 6 0 -1.871215 1.313576 -0.227351 6 6 0 -2.991526 0.500092 -0.374915 7 1 0 -3.762403 -1.517032 -0.264226 8 1 0 -1.583627 -2.504764 0.399960 9 1 0 -1.952246 2.383387 -0.418043 10 1 0 -3.945711 0.930204 -0.673061 11 8 0 1.805857 1.136503 0.495399 12 16 0 2.151619 -0.395166 -0.067996 13 8 0 1.933412 -0.530041 -1.504583 14 6 0 0.512557 1.720953 0.329017 15 1 0 0.599778 2.400233 -0.547382 16 1 0 0.397726 2.324811 1.255342 17 6 0 0.764311 -1.226237 0.793040 18 1 0 0.928680 -1.120091 1.880425 19 1 0 0.796354 -2.309956 0.568749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0456229 0.7657410 0.6435843 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 344.1011183446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018381 0.003136 0.000875 Ang= -2.14 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) = -0.775089276051E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9977 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 0.000649597 0.001398153 0.000362463 2 6 0.000312376 -0.000549341 0.000837679 3 6 -0.000988449 -0.001198000 -0.001032842 4 6 -0.000372248 0.003075392 -0.000429871 5 6 -0.000085590 -0.000859212 0.000419028 6 6 -0.000565331 -0.001250870 -0.000847835 7 1 -0.000036744 -0.000051029 0.000079824 8 1 -0.000038591 0.000219346 -0.000063742 9 1 -0.000128286 -0.000024468 -0.000021755 10 1 0.000036769 -0.000008318 0.000063417 11 8 0.000534651 0.002467269 0.002450672 12 16 -0.002031681 -0.003588823 -0.000413247 13 8 0.000860122 0.000425365 -0.000640735 14 6 0.001414777 0.001176276 0.000653173 15 1 -0.000389849 -0.000061886 -0.000149958 16 1 0.000051338 0.000307741 -0.000034250 17 6 0.002454622 -0.002233821 -0.001981066 18 1 -0.001032517 0.000026114 0.000226399 19 1 -0.000644965 0.000730112 0.000522648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588823 RMS 0.001129648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003930816 RMS 0.000640429 Search for a local minimum. Step number 12 out of a maximum of 111 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 11 12 DE= -1.87D-04 DEPred=-1.39D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 2.4062D+00 2.2108D+00 Trust test= 1.34D+00 RLast= 7.37D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00696 0.01501 0.01643 0.01759 Eigenvalues --- 0.02089 0.02103 0.02108 0.02118 0.02120 Eigenvalues --- 0.02141 0.04467 0.05515 0.06228 0.06901 Eigenvalues --- 0.07281 0.09800 0.10767 0.12010 0.12323 Eigenvalues --- 0.14095 0.16000 0.16004 0.16014 0.16160 Eigenvalues --- 0.20949 0.21974 0.22014 0.22682 0.23956 Eigenvalues --- 0.24753 0.25420 0.31225 0.32549 0.32730 Eigenvalues --- 0.32857 0.33129 0.34758 0.34878 0.34922 Eigenvalues --- 0.35005 0.35069 0.36525 0.40521 0.41621 Eigenvalues --- 0.43573 0.45409 0.45813 0.46482 0.59151 Eigenvalues --- 0.91440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.04101695D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72745 0.00000 0.00000 0.00309 0.26946 Iteration 1 RMS(Cart)= 0.12449433 RMS(Int)= 0.23169282 Iteration 2 RMS(Cart)= 0.11107462 RMS(Int)= 0.15960038 Iteration 3 RMS(Cart)= 0.08168325 RMS(Int)= 0.09571753 Iteration 4 RMS(Cart)= 0.07322041 RMS(Int)= 0.04498241 Iteration 5 RMS(Cart)= 0.04023224 RMS(Int)= 0.03125370 Iteration 6 RMS(Cart)= 0.00274882 RMS(Int)= 0.03117562 Iteration 7 RMS(Cart)= 0.00013732 RMS(Int)= 0.03117547 Iteration 8 RMS(Cart)= 0.00001061 RMS(Int)= 0.03117547 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.03117547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00017 0.00255 -0.01400 -0.00314 2.62761 R2 2.65155 -0.00142 -0.00273 0.01702 0.02709 2.67864 R3 2.05769 -0.00007 0.00011 -0.00150 -0.00140 2.05629 R4 2.66263 -0.00075 -0.00363 0.02041 0.01236 2.67499 R5 2.05762 -0.00014 -0.00032 0.00102 0.00069 2.05832 R6 2.65009 0.00243 0.00479 -0.02774 -0.03372 2.61637 R7 2.81002 0.00026 -0.00044 0.01662 0.04693 2.85695 R8 2.66112 -0.00084 -0.00415 0.02290 0.01036 2.67148 R9 2.83790 0.00151 -0.00100 0.00970 -0.01909 2.81881 R10 2.63115 0.00026 0.00254 -0.01567 -0.00868 2.62248 R11 2.05922 -0.00008 -0.00010 0.00074 0.00063 2.05985 R12 2.05655 -0.00004 0.00003 -0.00003 0.00001 2.05656 R13 3.15249 0.00393 -0.00045 0.05750 0.05026 3.20275 R14 2.70032 0.00153 0.00407 -0.04204 -0.06750 2.63282 R15 2.75770 0.00102 -0.00037 0.00975 0.00939 2.76708 R16 3.46222 0.00000 0.00474 -0.04268 -0.01343 3.44879 R17 2.10185 -0.00040 -0.00174 0.00940 0.00765 2.10950 R18 2.10084 0.00013 -0.00045 0.00651 0.00606 2.10690 R19 2.08786 0.00101 0.00131 0.01324 0.01454 2.10240 R20 2.09221 -0.00085 -0.00307 0.00842 0.00535 2.09756 A1 2.09388 0.00021 0.00098 -0.00483 0.00198 2.09587 A2 2.09755 -0.00018 -0.00190 0.01150 0.00668 2.10423 A3 2.09174 -0.00003 0.00092 -0.00665 -0.00865 2.08309 A4 2.10340 0.00008 -0.00174 0.00911 -0.00428 2.09912 A5 2.09305 -0.00020 -0.00062 0.00302 0.00820 2.10125 A6 2.08672 0.00012 0.00237 -0.01210 -0.00391 2.08281 A7 2.08615 -0.00020 0.00087 -0.00650 -0.00652 2.07963 A8 2.08685 -0.00056 0.00788 -0.05326 0.00247 2.08931 A9 2.11019 0.00076 -0.00891 0.05991 0.00216 2.11235 A10 2.08662 -0.00059 0.00032 0.00184 0.02636 2.11298 A11 2.15460 0.00034 -0.01388 0.06395 -0.05381 2.10079 A12 2.04188 0.00026 0.01358 -0.06500 0.02645 2.06832 A13 2.10465 0.00026 -0.00116 0.00405 -0.01651 2.08814 A14 2.08965 -0.00011 0.00156 -0.00992 0.00135 2.09100 A15 2.08888 -0.00014 -0.00040 0.00585 0.01513 2.10401 A16 2.09160 0.00024 0.00072 -0.00366 -0.00104 2.09057 A17 2.09301 -0.00006 0.00099 -0.00702 -0.00698 2.08603 A18 2.09856 -0.00018 -0.00172 0.01069 0.00802 2.10658 A19 2.12209 -0.00041 0.01093 -0.17791 -0.29670 1.82539 A20 1.96745 -0.00084 0.00439 -0.08299 -0.06762 1.89982 A21 1.67179 0.00107 0.00881 -0.05514 -0.11906 1.55273 A22 1.88336 -0.00064 -0.00649 0.03146 -0.00406 1.87930 A23 2.03052 -0.00056 -0.00656 -0.03640 -0.18934 1.84118 A24 1.94021 -0.00015 0.00730 -0.04213 -0.02183 1.91838 A25 1.93810 0.00022 -0.00063 0.02020 0.07340 2.01150 A26 1.84477 0.00057 -0.00999 0.11286 0.13431 1.97909 A27 1.79121 0.00006 0.01078 -0.04747 0.02385 1.81506 A28 1.91019 -0.00010 -0.00106 -0.00255 -0.01178 1.89841 A29 1.92293 -0.00032 -0.01317 0.11545 0.07087 1.99380 A30 1.93546 -0.00028 0.00243 -0.05053 -0.04530 1.89016 A31 1.95312 0.00032 0.00573 -0.02861 -0.00987 1.94325 A32 1.88211 0.00013 0.00364 -0.02079 -0.00866 1.87345 A33 1.90381 0.00050 0.00542 -0.01788 -0.00201 1.90180 A34 1.86410 -0.00034 -0.00363 -0.00140 -0.00916 1.85494 D1 0.00611 0.00005 0.00115 -0.00668 -0.00694 -0.00083 D2 -3.12992 0.00003 0.00104 -0.01258 -0.01564 3.13763 D3 -3.14082 0.00002 0.00044 -0.00183 -0.00056 -3.14138 D4 0.00633 0.00001 0.00032 -0.00773 -0.00925 -0.00292 D5 0.00000 -0.00004 -0.00022 -0.00238 -0.00068 -0.00068 D6 3.13658 -0.00005 -0.00139 0.00090 0.00094 3.13752 D7 -3.13627 -0.00001 0.00051 -0.00727 -0.00704 3.13988 D8 0.00032 -0.00002 -0.00066 -0.00399 -0.00542 -0.00510 D9 -0.00342 0.00002 -0.00114 0.01397 0.01068 0.00726 D10 3.14070 0.00017 0.00813 -0.05634 -0.05727 3.08343 D11 3.13263 0.00003 -0.00103 0.01990 0.01932 -3.13124 D12 -0.00643 0.00018 0.00824 -0.05042 -0.04863 -0.05507 D13 -0.00529 -0.00008 0.00019 -0.01212 -0.00696 -0.01226 D14 3.12189 0.00030 0.00150 0.05463 0.05822 -3.10307 D15 3.13374 -0.00024 -0.00885 0.05899 0.06191 -3.08754 D16 -0.02226 0.00014 -0.00754 0.12574 0.12710 0.10483 D17 2.49363 0.00025 -0.05989 0.50727 0.45588 2.94951 D18 -1.70716 0.00004 -0.06226 0.52363 0.45997 -1.24719 D19 0.37234 -0.00038 -0.06134 0.46893 0.41378 0.78612 D20 -0.64540 0.00041 -0.05070 0.43607 0.38664 -0.25876 D21 1.43700 0.00020 -0.05307 0.45243 0.39074 1.82773 D22 -2.76669 -0.00022 -0.05214 0.39773 0.34454 -2.42215 D23 0.01145 0.00009 0.00074 0.00321 -0.00064 0.01081 D24 -3.12714 0.00008 0.00071 0.00661 0.00543 -3.12172 D25 -3.11666 -0.00027 -0.00035 -0.06030 -0.06399 3.10254 D26 0.02794 -0.00029 -0.00038 -0.05691 -0.05792 -0.02998 D27 0.19717 -0.00064 0.12631 -1.04231 -0.87913 -0.68196 D28 2.30951 -0.00042 0.11387 -0.95203 -0.85185 1.45766 D29 -1.84251 -0.00050 0.11723 -0.97056 -0.83071 -2.67322 D30 -2.95848 -0.00027 0.12753 -0.97667 -0.81557 2.50914 D31 -0.84615 -0.00005 0.11509 -0.88639 -0.78829 -1.63444 D32 1.28501 -0.00013 0.11844 -0.90492 -0.76715 0.51787 D33 -0.00880 -0.00003 -0.00074 0.00416 0.00464 -0.00416 D34 3.13781 -0.00002 0.00042 0.00093 0.00305 3.14086 D35 3.12979 -0.00002 -0.00070 0.00074 -0.00149 3.12829 D36 -0.00678 -0.00001 0.00046 -0.00249 -0.00309 -0.00987 D37 1.01507 -0.00003 0.10786 -0.69545 -0.55909 0.45598 D38 -0.94286 0.00039 0.10938 -0.68021 -0.49213 -1.43499 D39 0.42415 -0.00039 -0.17880 1.29141 1.04685 1.47100 D40 -1.73821 -0.00026 -0.17647 1.28208 1.10899 -0.62922 D41 2.54364 -0.00038 -0.17571 1.26207 1.05120 -2.68835 D42 1.00399 -0.00078 0.00899 -0.20433 -0.21516 0.78883 D43 -1.11058 -0.00033 0.01163 -0.19869 -0.19645 -1.30703 D44 -3.12883 -0.00026 0.01101 -0.17650 -0.18007 2.97429 D45 -1.02332 -0.00013 0.00252 -0.10020 -0.09858 -1.12190 D46 -3.13790 0.00032 0.00515 -0.09455 -0.07987 3.06542 D47 1.12704 0.00039 0.00454 -0.07237 -0.06349 1.06355 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 1.762981 0.001800 NO RMS Displacement 0.380834 0.001200 NO Predicted change in Energy=-3.640347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345762 2.091689 -3.931457 2 6 0 -3.451085 0.949966 -3.144831 3 6 0 -3.032227 0.973779 -1.792883 4 6 0 -2.525855 2.148956 -1.264251 5 6 0 -2.408616 3.314109 -2.056198 6 6 0 -2.818431 3.287104 -3.381787 7 1 0 -3.666471 2.078781 -4.971186 8 1 0 -3.858957 0.029735 -3.561006 9 1 0 -1.989818 4.223005 -1.624143 10 1 0 -2.736585 4.174246 -4.006802 11 8 0 -2.921211 1.408079 0.873755 12 16 0 -2.355889 -0.177481 0.676680 13 8 0 -0.917768 -0.136607 0.404198 14 6 0 -2.031050 2.191445 0.142299 15 1 0 -0.977892 1.823938 0.186164 16 1 0 -2.083291 3.190288 0.634878 17 6 0 -3.222044 -0.251608 -0.927992 18 1 0 -4.308059 -0.363130 -0.713773 19 1 0 -2.913824 -1.174595 -1.461989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390469 0.000000 3 C 2.433418 1.415546 0.000000 4 C 2.790970 2.414582 1.384523 0.000000 5 C 2.426757 2.803753 2.436261 1.413685 0.000000 6 C 1.417474 2.432820 2.814568 2.421764 1.387755 7 H 1.088143 2.157820 3.424164 3.879084 3.406668 8 H 2.156909 1.089214 2.168170 3.397549 3.892948 9 H 3.421226 3.893658 3.416512 2.172219 1.090026 10 H 2.171133 3.413134 3.902797 3.415815 2.156908 11 O 4.872128 4.079175 2.704053 2.297015 3.532751 12 S 5.231052 4.132134 2.807414 3.034536 4.434253 13 O 5.445949 4.493767 3.245160 3.254760 4.492618 14 C 4.281811 3.789853 2.495996 1.491650 2.497262 15 H 4.757448 4.239816 2.976524 2.146051 3.048897 16 H 4.863350 4.601750 3.421610 2.210640 2.713496 17 C 3.811450 2.531919 1.511834 2.521995 3.827382 18 H 4.160005 2.892865 2.139989 3.128874 4.351100 19 H 4.117458 2.763036 2.176930 3.351957 4.555961 6 7 8 9 10 6 C 0.000000 7 H 2.169194 0.000000 8 H 3.424217 2.494843 0.000000 9 H 2.156808 4.314111 4.982833 0.000000 10 H 1.088285 2.487107 4.316877 2.497419 0.000000 11 O 4.653057 5.930311 4.737754 3.876957 5.612985 12 S 5.356160 6.221473 4.501126 4.979163 6.404487 13 O 5.446834 6.431023 4.939748 4.926426 6.430278 14 C 3.773542 5.369825 4.661406 2.692443 4.652345 15 H 4.273022 5.821655 5.055788 3.171235 5.118390 16 H 4.084532 5.930418 5.545046 2.485642 4.789588 17 C 4.325101 4.687819 2.723523 4.693098 5.413218 18 H 4.760410 4.949760 2.909085 5.218779 5.822487 19 H 4.858136 4.844110 2.597992 5.478519 5.926010 11 12 13 14 15 11 O 0.000000 12 S 1.694824 0.000000 13 O 2.572999 1.464277 0.000000 14 C 1.393226 2.450080 2.593803 0.000000 15 H 2.102905 2.478943 1.973547 1.116301 0.000000 16 H 1.983795 3.379042 3.532688 1.114922 1.813881 17 C 2.468067 1.825018 2.664140 2.921045 3.253530 18 H 2.753321 2.403912 3.577044 3.527533 4.084504 19 H 3.482235 2.424754 2.923066 3.831874 3.931341 16 17 18 19 16 H 0.000000 17 C 3.947908 0.000000 18 H 4.404003 1.112545 0.000000 19 H 4.913130 1.109980 1.778255 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 -2.990204 -0.789113 -0.113156 2 6 0 -1.769232 -1.440658 0.021459 3 6 0 -0.567951 -0.696021 0.100267 4 6 0 -0.626773 0.686350 0.050305 5 6 0 -1.861824 1.359253 -0.092363 6 6 0 -3.037642 0.626379 -0.171174 7 1 0 -3.916545 -1.356782 -0.173981 8 1 0 -1.727273 -2.527969 0.070260 9 1 0 -1.882550 2.447656 -0.148089 10 1 0 -3.997895 1.126713 -0.280461 11 8 0 1.462369 0.852173 0.990659 12 16 0 2.219782 -0.364489 0.085956 13 8 0 2.254685 0.043528 -1.319893 14 6 0 0.625613 1.496022 0.081606 15 1 0 1.057988 1.567443 -0.945078 16 1 0 0.516593 2.524773 0.497342 17 6 0 0.744595 -1.412657 0.322300 18 1 0 0.766547 -1.784536 1.370622 19 1 0 0.830686 -2.308428 -0.327499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3004772 0.7435002 0.6307955 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4762617844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996888 -0.076874 0.017315 0.002279 Ang= -9.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.608470302350E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 0.9982 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 0.003694952 0.006567371 0.005130670 2 6 0.000406948 -0.000699009 0.002445745 3 6 -0.009636315 -0.018847330 -0.001570448 4 6 0.011173889 0.022495658 -0.011654852 5 6 -0.000817434 -0.004030824 -0.001193562 6 6 -0.003796200 -0.007786377 -0.004901522 7 1 0.000170752 -0.000276737 0.000411633 8 1 0.000471328 0.000909199 -0.000168392 9 1 -0.000923894 -0.000821557 -0.000324933 10 1 -0.000203615 -0.000497037 0.000320955 11 8 -0.001788409 -0.008650949 0.036109768 12 16 -0.019370823 -0.027252211 -0.002887648 13 8 0.007122043 -0.003948943 0.002646399 14 6 0.005114572 0.039923085 -0.007636241 15 1 0.006498539 0.006131166 0.001892798 16 1 0.001007472 -0.000519608 -0.003706769 17 6 -0.000182651 -0.005617330 -0.013986004 18 1 0.001626618 0.000065710 -0.000033219 19 1 -0.000567773 0.002855727 -0.000894377 ------------------------------------------------------------------- Cartesian Forces: Max 0.039923085 RMS 0.010281324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043358226 RMS 0.007797884 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 1.67D-02 DEPred=-3.64D-03 R=-4.58D+00 Trust test=-4.58D+00 RLast= 3.07D+00 DXMaxT set to 1.11D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68750. Iteration 1 RMS(Cart)= 0.11875648 RMS(Int)= 0.13003211 Iteration 2 RMS(Cart)= 0.08807202 RMS(Int)= 0.06175391 Iteration 3 RMS(Cart)= 0.07292637 RMS(Int)= 0.00997542 Iteration 4 RMS(Cart)= 0.00775285 RMS(Int)= 0.00717775 Iteration 5 RMS(Cart)= 0.00009735 RMS(Int)= 0.00717725 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00717725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 -0.00210 0.00216 0.00000 0.00034 2.62795 R2 2.67864 -0.00937 -0.01863 0.00000 -0.02149 2.65715 R3 2.05629 -0.00044 0.00096 0.00000 0.00096 2.05725 R4 2.67499 -0.00407 -0.00850 0.00000 -0.00748 2.66751 R5 2.05832 -0.00088 -0.00048 0.00000 -0.00048 2.05784 R6 2.61637 0.02480 0.02318 0.00000 0.02605 2.64242 R7 2.85695 -0.00049 -0.03227 0.00000 -0.03795 2.81901 R8 2.67148 -0.00339 -0.00712 0.00000 -0.00532 2.66616 R9 2.81881 0.01688 0.01312 0.00000 0.01865 2.83746 R10 2.62248 0.00079 0.00597 0.00000 0.00493 2.62741 R11 2.05985 -0.00117 -0.00044 0.00000 -0.00044 2.05941 R12 2.05656 -0.00060 0.00000 0.00000 0.00000 2.05656 R13 3.20275 0.02671 -0.03456 0.00000 -0.03467 3.16809 R14 2.63282 0.04336 0.04641 0.00000 0.05219 2.68501 R15 2.76708 0.00639 -0.00645 0.00000 -0.00645 2.76063 R16 3.44879 0.00674 0.00923 0.00000 0.00493 3.45372 R17 2.10950 0.00419 -0.00526 0.00000 -0.00526 2.10424 R18 2.10690 -0.00215 -0.00417 0.00000 -0.00417 2.10273 R19 2.10240 -0.00160 -0.01000 0.00000 -0.01000 2.09241 R20 2.09756 -0.00210 -0.00368 0.00000 -0.00368 2.09388 A1 2.09587 0.00305 -0.00136 0.00000 -0.00259 2.09327 A2 2.10423 -0.00179 -0.00459 0.00000 -0.00398 2.10025 A3 2.08309 -0.00126 0.00595 0.00000 0.00657 2.08966 A4 2.09912 0.00173 0.00294 0.00000 0.00567 2.10479 A5 2.10125 -0.00139 -0.00564 0.00000 -0.00700 2.09425 A6 2.08281 -0.00035 0.00269 0.00000 0.00133 2.08414 A7 2.07963 -0.00370 0.00448 0.00000 0.00435 2.08398 A8 2.08931 -0.00955 -0.00170 0.00000 -0.01302 2.07629 A9 2.11235 0.01304 -0.00148 0.00000 0.01042 2.12277 A10 2.11298 -0.00452 -0.01812 0.00000 -0.02333 2.08965 A11 2.10079 -0.00218 0.03699 0.00000 0.06026 2.16105 A12 2.06832 0.00675 -0.01818 0.00000 -0.03585 2.03247 A13 2.08814 0.00122 0.01135 0.00000 0.01563 2.10378 A14 2.09100 -0.00060 -0.00093 0.00000 -0.00307 2.08793 A15 2.10401 -0.00062 -0.01040 0.00000 -0.01254 2.09147 A16 2.09057 0.00225 0.00071 0.00000 0.00028 2.09084 A17 2.08603 -0.00121 0.00480 0.00000 0.00502 2.09105 A18 2.10658 -0.00104 -0.00551 0.00000 -0.00529 2.10128 A19 1.82539 0.01965 0.20398 0.00000 0.23945 2.06484 A20 1.89982 -0.00259 0.04649 0.00000 0.04440 1.94423 A21 1.55273 0.00229 0.08185 0.00000 0.09928 1.65200 A22 1.87930 -0.00190 0.00279 0.00000 0.00701 1.88632 A23 1.84118 -0.00536 0.13017 0.00000 0.16686 2.00803 A24 1.91838 -0.00417 0.01501 0.00000 0.00709 1.92547 A25 2.01150 0.00543 -0.05046 0.00000 -0.05994 1.95156 A26 1.97909 -0.00047 -0.09234 0.00000 -0.10225 1.87683 A27 1.81506 0.00855 -0.01640 0.00000 -0.02928 1.78578 A28 1.89841 -0.00324 0.00810 0.00000 0.01104 1.90946 A29 1.99380 0.00619 -0.04872 0.00000 -0.04214 1.95166 A30 1.89016 -0.00624 0.03115 0.00000 0.03069 1.92085 A31 1.94325 0.00114 0.00678 0.00000 0.00395 1.94720 A32 1.87345 -0.00117 0.00595 0.00000 0.00559 1.87904 A33 1.90180 -0.00128 0.00138 0.00000 -0.00217 1.89962 A34 1.85494 0.00089 0.00630 0.00000 0.00711 1.86205 D1 -0.00083 -0.00083 0.00477 0.00000 0.00475 0.00392 D2 3.13763 -0.00162 0.01075 0.00000 0.01142 -3.13414 D3 -3.14138 0.00013 0.00039 0.00000 0.00007 -3.14132 D4 -0.00292 -0.00066 0.00636 0.00000 0.00673 0.00381 D5 -0.00068 0.00081 0.00047 0.00000 0.00001 -0.00068 D6 3.13752 0.00077 -0.00064 0.00000 -0.00069 3.13683 D7 3.13988 -0.00014 0.00484 0.00000 0.00466 -3.13865 D8 -0.00510 -0.00019 0.00372 0.00000 0.00396 -0.00114 D9 0.00726 -0.00055 -0.00734 0.00000 -0.00653 0.00073 D10 3.08343 -0.00374 0.03937 0.00000 0.04095 3.12438 D11 -3.13124 0.00023 -0.01328 0.00000 -0.01314 3.13880 D12 -0.05507 -0.00295 0.03343 0.00000 0.03434 -0.02072 D13 -0.01226 0.00195 0.00479 0.00000 0.00374 -0.00852 D14 -3.10307 0.00071 -0.04003 0.00000 -0.04186 3.13825 D15 -3.08754 0.00606 -0.04256 0.00000 -0.04414 -3.13168 D16 0.10483 0.00482 -0.08738 0.00000 -0.08975 0.01509 D17 2.94951 0.00248 -0.31342 0.00000 -0.31741 2.63210 D18 -1.24719 0.00053 -0.31623 0.00000 -0.31632 -1.56351 D19 0.78612 -0.00151 -0.28447 0.00000 -0.28614 0.49998 D20 -0.25876 -0.00143 -0.26581 0.00000 -0.26909 -0.52784 D21 1.82773 -0.00338 -0.26863 0.00000 -0.26800 1.55973 D22 -2.42215 -0.00542 -0.23687 0.00000 -0.23781 -2.65996 D23 0.01081 -0.00193 0.00044 0.00000 0.00103 0.01184 D24 -3.12172 -0.00119 -0.00373 0.00000 -0.00383 -3.12555 D25 3.10254 -0.00097 0.04399 0.00000 0.04609 -3.13455 D26 -0.02998 -0.00022 0.03982 0.00000 0.04122 0.01124 D27 -0.68196 0.01113 0.60440 0.00000 0.60255 -0.07941 D28 1.45766 0.00497 0.58565 0.00000 0.58967 2.04733 D29 -2.67322 0.00135 0.57111 0.00000 0.56659 -2.10664 D30 2.50914 0.01024 0.56070 0.00000 0.55807 3.06721 D31 -1.63444 0.00408 0.54195 0.00000 0.54520 -1.08924 D32 0.51787 0.00046 0.52741 0.00000 0.52211 1.03997 D33 -0.00416 0.00049 -0.00319 0.00000 -0.00304 -0.00720 D34 3.14086 0.00054 -0.00210 0.00000 -0.00236 3.13850 D35 3.12829 -0.00026 0.00103 0.00000 0.00188 3.13018 D36 -0.00987 -0.00021 0.00212 0.00000 0.00257 -0.00730 D37 0.45598 0.01154 0.38437 0.00000 0.37991 0.83588 D38 -1.43499 0.01299 0.33834 0.00000 0.32508 -1.10991 D39 1.47100 -0.01729 -0.71971 0.00000 -0.71418 0.75682 D40 -0.62922 -0.00833 -0.76243 0.00000 -0.76679 -1.39600 D41 -2.68835 -0.00951 -0.72270 0.00000 -0.71810 2.87675 D42 0.78883 -0.00966 0.14792 0.00000 0.15287 0.94171 D43 -1.30703 -0.00482 0.13506 0.00000 0.13673 -1.17030 D44 2.97429 -0.00461 0.12380 0.00000 0.12657 3.10086 D45 -1.12190 -0.00751 0.06777 0.00000 0.06862 -1.05329 D46 3.06542 -0.00268 0.05491 0.00000 0.05247 3.11789 D47 1.06355 -0.00246 0.04365 0.00000 0.04231 1.10586 Item Value Threshold Converged? Maximum Force 0.043358 0.000450 NO RMS Force 0.007798 0.000300 NO Maximum Displacement 1.293708 0.001800 NO RMS Displacement 0.269071 0.001200 NO Predicted change in Energy=-1.945900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258127 2.045142 -3.935314 2 6 0 -3.446720 0.935653 -3.118386 3 6 0 -3.095977 0.981698 -1.751843 4 6 0 -2.555310 2.156958 -1.221082 5 6 0 -2.357666 3.276050 -2.057218 6 6 0 -2.709130 3.224424 -3.401436 7 1 0 -3.530371 2.005038 -4.988612 8 1 0 -3.865354 0.019623 -3.532480 9 1 0 -1.922234 4.186190 -1.645275 10 1 0 -2.558312 4.089984 -4.043635 11 8 0 -2.450691 1.206738 1.051855 12 16 0 -2.134886 -0.333659 0.470454 13 8 0 -0.794542 -0.422146 -0.103799 14 6 0 -2.152039 2.316550 0.216437 15 1 0 -1.057810 2.508539 0.292082 16 1 0 -2.707571 3.143303 0.712422 17 6 0 -3.334472 -0.222218 -0.903884 18 1 0 -4.348807 -0.180457 -0.461855 19 1 0 -3.284819 -1.155708 -1.498755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390650 0.000000 3 C 2.434081 1.411588 0.000000 4 C 2.805977 2.426099 1.398307 0.000000 5 C 2.419340 2.790981 2.429487 1.410869 0.000000 6 C 1.406104 2.421287 2.810806 2.432507 1.390365 7 H 1.088652 2.155999 3.422368 3.894625 3.403495 8 H 2.152609 1.088962 2.165225 3.409835 3.879927 9 H 3.407781 3.880735 3.414352 2.167605 1.089795 10 H 2.163990 3.405167 3.899081 3.421024 2.156061 11 O 5.121203 4.296099 2.885785 2.465787 3.735912 12 S 5.131389 4.026391 2.755442 3.039937 4.412340 13 O 5.180469 4.238561 3.159656 3.316685 4.464958 14 C 4.305128 3.834595 2.558705 1.501519 2.476374 15 H 4.788215 4.451085 3.265424 2.157727 2.792474 16 H 4.807340 4.482761 3.300908 2.175891 2.794810 17 C 3.786333 2.501456 1.491754 2.523527 3.810801 18 H 4.267059 3.019374 2.141088 3.042460 4.296192 19 H 4.022807 2.650133 2.160606 3.403386 4.562014 6 7 8 9 10 6 C 0.000000 7 H 2.163439 0.000000 8 H 3.409512 2.484835 0.000000 9 H 2.151349 4.303653 4.969662 0.000000 10 H 1.088283 2.486942 4.305517 2.483139 0.000000 11 O 4.895881 6.187910 4.942332 4.053506 5.855656 12 S 5.289730 6.100679 4.375250 4.995054 6.334422 13 O 5.276128 6.102243 4.623948 4.988446 6.244398 14 C 3.771418 5.393457 4.718654 2.648459 4.632314 15 H 4.108702 5.852590 5.357638 2.704643 4.852929 16 H 4.114659 5.871494 5.396020 2.695015 4.851656 17 C 4.302112 4.656614 2.692553 4.688085 5.390320 18 H 4.787786 5.092913 3.114884 5.133843 5.854203 19 H 4.810111 4.714840 2.419600 5.514887 5.875501 11 12 13 14 15 11 O 0.000000 12 S 1.676479 0.000000 13 O 2.594538 1.460863 0.000000 14 C 1.420845 2.662409 3.073403 0.000000 15 H 2.052330 3.044667 2.968998 1.113517 0.000000 16 H 1.982797 3.532106 4.127750 1.112717 1.816955 17 C 2.578352 1.827629 2.670459 3.016390 3.751075 18 H 2.796153 2.407097 3.580421 3.394247 4.316223 19 H 3.575266 2.424024 2.947116 4.035052 4.646867 16 17 18 19 16 H 0.000000 17 C 3.785787 0.000000 18 H 3.888439 1.107253 0.000000 19 H 4.868677 1.108034 1.777174 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 -2.928404 -0.857144 -0.136625 2 6 0 -1.702482 -1.439489 0.166516 3 6 0 -0.543854 -0.644864 0.303385 4 6 0 -0.636890 0.739797 0.132158 5 6 0 -1.881677 1.323513 -0.184596 6 6 0 -3.019315 0.534756 -0.314047 7 1 0 -3.819344 -1.473995 -0.240958 8 1 0 -1.629701 -2.518123 0.297249 9 1 0 -1.949398 2.401100 -0.332499 10 1 0 -3.978875 0.987797 -0.555617 11 8 0 1.746293 1.072111 0.670777 12 16 0 2.180522 -0.391394 -0.022174 13 8 0 2.050174 -0.351878 -1.476673 14 6 0 0.528790 1.677725 0.258812 15 1 0 0.720250 2.189846 -0.711237 16 1 0 0.362187 2.439601 1.052491 17 6 0 0.747921 -1.305022 0.651002 18 1 0 0.866322 -1.352238 1.750894 19 1 0 0.783945 -2.349185 0.281997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1098616 0.7525766 0.6334868 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 344.0932380595 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 Lowest energy guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.023292 0.005420 0.000097 Ang= -2.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998541 0.052523 -0.012317 -0.002213 Ang= 6.19 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) = -0.775199330355E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9977 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 0.001227560 0.002589116 0.001028865 2 6 0.000413864 -0.000792170 0.001357996 3 6 -0.002202864 -0.003880488 -0.000933613 4 6 -0.000142393 0.006149707 -0.001587125 5 6 -0.000170328 -0.001658297 0.000571455 6 6 -0.001098433 -0.002424954 -0.001846513 7 1 -0.000037061 -0.000139083 0.000109788 8 1 0.000036519 0.000317020 -0.000131762 9 1 -0.000285401 -0.000101931 -0.000100329 10 1 0.000005344 -0.000042812 0.000146803 11 8 0.000791085 0.001066309 0.006370809 12 16 -0.003455167 -0.004758468 -0.001351799 13 8 0.001651468 0.000293817 -0.000321976 14 6 0.002532483 0.004435804 -0.000072803 15 1 -0.000380851 0.000216428 0.000399795 16 1 0.000227692 -0.000107376 -0.000516343 17 6 0.001987577 -0.002002884 -0.003356907 18 1 -0.000441496 -0.000120741 0.000058083 19 1 -0.000659596 0.000961003 0.000175579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006370809 RMS 0.001947638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611449 RMS 0.001211734 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00813 0.01513 0.01637 0.01796 Eigenvalues --- 0.02090 0.02103 0.02109 0.02118 0.02121 Eigenvalues --- 0.02141 0.04511 0.05527 0.05606 0.06844 Eigenvalues --- 0.07233 0.10048 0.10923 0.12012 0.12076 Eigenvalues --- 0.14077 0.16000 0.16004 0.16014 0.16163 Eigenvalues --- 0.20027 0.21888 0.22003 0.22699 0.24118 Eigenvalues --- 0.24857 0.25076 0.31212 0.32547 0.32856 Eigenvalues --- 0.32960 0.33184 0.34554 0.34878 0.34911 Eigenvalues --- 0.35005 0.35044 0.36830 0.40616 0.41650 Eigenvalues --- 0.43660 0.45403 0.45811 0.46448 0.62358 Eigenvalues --- 0.91712 RFO step: Lambda=-3.17683328D-04 EMin= 7.28975355D-04 Quartic linear search produced a step of -0.41481. Iteration 1 RMS(Cart)= 0.02003367 RMS(Int)= 0.00114732 Iteration 2 RMS(Cart)= 0.00055476 RMS(Int)= 0.00104010 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00104010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00002 0.00116 -0.00125 -0.00036 2.62758 R2 2.65715 -0.00284 -0.00233 -0.00041 -0.00317 2.65398 R3 2.05725 -0.00009 0.00018 -0.00013 0.00005 2.05730 R4 2.66751 -0.00137 -0.00203 0.00096 -0.00092 2.66660 R5 2.05784 -0.00023 -0.00009 -0.00013 -0.00022 2.05762 R6 2.64242 0.00491 0.00318 0.00005 0.00380 2.64621 R7 2.81901 -0.00099 -0.00373 -0.00142 -0.00597 2.81304 R8 2.66616 -0.00143 -0.00209 0.00113 -0.00068 2.66547 R9 2.83746 0.00373 0.00018 0.00447 0.00560 2.84306 R10 2.62741 0.00060 0.00155 -0.00084 0.00057 2.62797 R11 2.05941 -0.00024 -0.00008 -0.00012 -0.00020 2.05921 R12 2.05656 -0.00012 0.00000 -0.00002 -0.00002 2.05654 R13 3.16809 0.00561 -0.00647 0.01593 0.00944 3.17752 R14 2.68501 0.00558 0.00635 0.00045 0.00764 2.69264 R15 2.76063 0.00162 -0.00122 0.00113 -0.00008 2.76055 R16 3.45372 0.00056 0.00353 -0.00577 -0.00309 3.45063 R17 2.10424 -0.00031 -0.00099 0.00091 -0.00008 2.10416 R18 2.10273 -0.00042 -0.00079 -0.00016 -0.00095 2.10178 R19 2.09241 0.00042 -0.00189 0.00218 0.00029 2.09270 R20 2.09388 -0.00093 -0.00069 -0.00009 -0.00078 2.09310 A1 2.09327 0.00049 0.00025 -0.00014 -0.00007 2.09321 A2 2.10025 -0.00041 -0.00112 0.00067 -0.00036 2.09989 A3 2.08966 -0.00009 0.00087 -0.00053 0.00042 2.09008 A4 2.10479 0.00023 -0.00058 0.00059 0.00042 2.10521 A5 2.09425 -0.00038 -0.00050 -0.00016 -0.00086 2.09339 A6 2.08414 0.00015 0.00107 -0.00042 0.00044 2.08458 A7 2.08398 -0.00042 0.00090 -0.00016 0.00072 2.08470 A8 2.07629 -0.00148 0.00438 -0.00608 -0.00341 2.07288 A9 2.12277 0.00190 -0.00522 0.00617 0.00275 2.12552 A10 2.08965 -0.00125 -0.00126 -0.00107 -0.00314 2.08651 A11 2.16105 -0.00011 -0.00268 0.00261 0.00352 2.16458 A12 2.03247 0.00136 0.00390 -0.00159 -0.00040 2.03207 A13 2.10378 0.00049 0.00036 0.00078 0.00180 2.10558 A14 2.08793 -0.00018 0.00071 -0.00115 -0.00077 2.08716 A15 2.09147 -0.00031 -0.00107 0.00038 -0.00103 2.09044 A16 2.09084 0.00046 0.00032 0.00001 0.00027 2.09112 A17 2.09105 -0.00013 0.00081 -0.00074 0.00010 2.09115 A18 2.10128 -0.00033 -0.00113 0.00073 -0.00037 2.10091 A19 2.06484 -0.00070 0.02375 -0.01261 0.01574 2.08057 A20 1.94423 -0.00120 0.00963 -0.01783 -0.00881 1.93542 A21 1.65200 0.00188 0.00821 0.01204 0.02274 1.67474 A22 1.88632 -0.00035 -0.00123 0.00242 0.00166 1.88798 A23 2.00803 -0.00137 0.00933 -0.00335 0.01148 2.01951 A24 1.92547 0.00028 0.00611 -0.00078 0.00429 1.92977 A25 1.95156 0.00038 -0.00558 -0.00108 -0.00818 1.94338 A26 1.87683 0.00068 -0.01330 0.00700 -0.00818 1.86866 A27 1.78578 0.00032 0.00225 0.00005 0.00072 1.78650 A28 1.90946 -0.00027 0.00031 -0.00152 -0.00087 1.90859 A29 1.95166 -0.00028 -0.01192 0.01317 0.00228 1.95394 A30 1.92085 -0.00020 0.00606 -0.00609 -0.00024 1.92061 A31 1.94720 0.00005 0.00245 -0.00344 -0.00126 1.94594 A32 1.87904 -0.00012 0.00127 -0.00132 -0.00010 1.87894 A33 1.89962 0.00080 0.00173 -0.00152 -0.00036 1.89926 A34 1.86205 -0.00025 0.00085 -0.00140 -0.00040 1.86165 D1 0.00392 0.00005 0.00091 -0.00047 0.00039 0.00431 D2 -3.13414 0.00008 0.00175 -0.00108 0.00064 -3.13350 D3 -3.14132 0.00001 0.00020 0.00002 0.00020 -3.14111 D4 0.00381 0.00004 0.00105 -0.00059 0.00045 0.00427 D5 -0.00068 -0.00002 0.00028 -0.00017 0.00009 -0.00059 D6 3.13683 -0.00004 -0.00010 -0.00008 -0.00016 3.13667 D7 -3.13865 0.00002 0.00099 -0.00067 0.00028 -3.13837 D8 -0.00114 0.00001 0.00061 -0.00058 0.00003 -0.00111 D9 0.00073 -0.00002 -0.00172 0.00086 -0.00078 -0.00006 D10 3.12438 0.00026 0.00677 -0.00337 0.00333 3.12771 D11 3.13880 -0.00005 -0.00256 0.00146 -0.00104 3.13777 D12 -0.02072 0.00023 0.00593 -0.00276 0.00308 -0.01765 D13 -0.00852 -0.00004 0.00134 -0.00058 0.00072 -0.00780 D14 3.13825 0.00051 -0.00679 0.01071 0.00364 -3.14130 D15 -3.13168 -0.00029 -0.00737 0.00389 -0.00346 -3.13514 D16 0.01509 0.00026 -0.01549 0.01518 -0.00054 0.01455 D17 2.63210 0.00041 -0.05744 0.04555 -0.01237 2.61973 D18 -1.56351 -0.00005 -0.05959 0.04836 -0.01118 -1.57469 D19 0.49998 -0.00046 -0.05295 0.04054 -0.01263 0.48735 D20 -0.52784 0.00067 -0.04876 0.04116 -0.00818 -0.53602 D21 1.55973 0.00021 -0.05091 0.04396 -0.00699 1.55274 D22 -2.65996 -0.00020 -0.04427 0.03615 -0.00844 -2.66840 D23 0.01184 0.00008 -0.00016 -0.00005 -0.00024 0.01160 D24 -3.12555 0.00005 -0.00066 0.00033 -0.00037 -3.12592 D25 -3.13455 -0.00044 0.00742 -0.01052 -0.00293 -3.13749 D26 0.01124 -0.00046 0.00693 -0.01014 -0.00307 0.00818 D27 -0.07941 -0.00081 0.11473 -0.07033 0.04458 -0.03482 D28 2.04733 -0.00069 0.10875 -0.06411 0.04554 2.09287 D29 -2.10664 -0.00058 0.10956 -0.06735 0.04183 -2.06481 D30 3.06721 -0.00027 0.10681 -0.05937 0.04743 3.11464 D31 -1.08924 -0.00015 0.10084 -0.05316 0.04839 -1.04085 D32 1.03997 -0.00004 0.10165 -0.05639 0.04467 1.08465 D33 -0.00720 -0.00005 -0.00066 0.00043 -0.00018 -0.00739 D34 3.13850 -0.00004 -0.00029 0.00035 0.00006 3.13857 D35 3.13018 -0.00003 -0.00016 0.00004 -0.00005 3.13013 D36 -0.00730 -0.00002 0.00021 -0.00004 0.00020 -0.00710 D37 0.83588 0.00096 0.07433 0.00246 0.07620 0.91208 D38 -1.10991 0.00079 0.06929 -0.00135 0.06629 -1.04362 D39 0.75682 -0.00111 -0.13799 0.05346 -0.08353 0.67329 D40 -1.39600 -0.00106 -0.14195 0.05140 -0.09069 -1.48669 D41 2.87675 -0.00117 -0.13818 0.05035 -0.08687 2.78987 D42 0.94171 -0.00089 0.02584 -0.04283 -0.01658 0.92513 D43 -1.17030 -0.00040 0.02477 -0.04249 -0.01761 -1.18791 D44 3.10086 -0.00046 0.02219 -0.03937 -0.01690 3.08396 D45 -1.05329 -0.00025 0.01243 -0.02894 -0.01660 -1.06988 D46 3.11789 0.00024 0.01137 -0.02859 -0.01763 3.10026 D47 1.10586 0.00018 0.00879 -0.02547 -0.01692 1.08895 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.108575 0.001800 NO RMS Displacement 0.020024 0.001200 NO Predicted change in Energy=-2.688396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254030 2.042446 -3.935320 2 6 0 -3.446113 0.935443 -3.116162 3 6 0 -3.099776 0.984195 -1.749089 4 6 0 -2.557867 2.161037 -1.217806 5 6 0 -2.357649 3.275960 -2.058277 6 6 0 -2.705768 3.221021 -3.403544 7 1 0 -3.523412 1.999508 -4.989268 8 1 0 -3.864138 0.019141 -3.529962 9 1 0 -1.922364 4.187138 -1.648758 10 1 0 -2.551990 4.084780 -4.047446 11 8 0 -2.393236 1.202704 1.064338 12 16 0 -2.135636 -0.345531 0.461050 13 8 0 -0.799633 -0.463400 -0.117912 14 6 0 -2.152733 2.326242 0.221651 15 1 0 -1.067932 2.565509 0.297718 16 1 0 -2.742634 3.127360 0.718892 17 6 0 -3.339586 -0.218947 -0.905966 18 1 0 -4.351749 -0.173529 -0.458961 19 1 0 -3.298594 -1.149376 -1.505502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390458 0.000000 3 C 2.433782 1.411104 0.000000 4 C 2.807774 2.427925 1.400316 0.000000 5 C 2.418336 2.789604 2.428690 1.410508 0.000000 6 C 1.404427 2.419621 2.809956 2.433699 1.390664 7 H 1.088676 2.155629 3.421854 3.896447 3.402799 8 H 2.151816 1.088845 2.164967 3.411763 3.878432 9 H 3.406083 3.879252 3.413972 2.166718 1.089689 10 H 2.162536 3.403685 3.898223 3.421650 2.156097 11 O 5.142248 4.319324 2.909007 2.480662 3.748384 12 S 5.126530 4.019290 2.753625 3.046263 4.417182 13 O 5.184201 4.236758 3.169689 3.344970 4.491686 14 C 4.309733 3.840331 2.565501 1.504480 2.478311 15 H 4.792832 4.468494 3.289129 2.163404 2.778277 16 H 4.806273 4.472921 3.288106 2.172260 2.807662 17 C 3.781297 2.495783 1.488595 2.524411 3.808726 18 H 4.266218 3.018396 2.138269 3.040404 4.293393 19 H 4.011699 2.638647 2.156615 3.404450 4.557909 6 7 8 9 10 6 C 0.000000 7 H 2.162211 0.000000 8 H 3.407321 2.483449 0.000000 9 H 2.150901 4.302102 4.968058 0.000000 10 H 1.088273 2.485770 4.303364 2.482058 0.000000 11 O 4.912560 6.209537 4.967088 4.060721 5.870426 12 S 5.289653 6.093529 4.364502 5.004184 6.334631 13 O 5.291851 6.100410 4.611520 5.023098 6.260826 14 C 3.774720 5.398073 4.725062 2.648477 4.634334 15 H 4.100188 5.856788 5.380882 2.673669 4.836431 16 H 4.123664 5.870669 5.382523 2.720614 4.865283 17 C 4.298022 4.650666 2.686484 4.687626 5.386211 18 H 4.785686 5.092339 3.115435 5.131563 5.852313 19 H 4.801497 4.701344 2.404934 5.512976 5.866455 11 12 13 14 15 11 O 0.000000 12 S 1.681472 0.000000 13 O 2.590982 1.460820 0.000000 14 C 1.424886 2.682531 3.119020 0.000000 15 H 2.049725 3.104968 3.069043 1.113476 0.000000 16 H 1.986382 3.534954 4.167619 1.112215 1.815954 17 C 2.607444 1.825993 2.670608 3.026239 3.789784 18 H 2.837293 2.405652 3.580204 3.398199 4.342620 19 H 3.599449 2.421975 2.939520 4.046723 4.693381 16 17 18 19 16 H 0.000000 17 C 3.767530 0.000000 18 H 3.856482 1.107407 0.000000 19 H 4.852575 1.107620 1.776699 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 -2.925623 -0.863957 -0.139438 2 6 0 -1.698953 -1.439313 0.173005 3 6 0 -0.545022 -0.639459 0.314037 4 6 0 -0.641994 0.746167 0.136489 5 6 0 -1.888482 1.320113 -0.189679 6 6 0 -3.021773 0.525161 -0.322531 7 1 0 -3.812832 -1.485715 -0.246636 8 1 0 -1.622718 -2.517121 0.307550 9 1 0 -1.961658 2.396560 -0.342424 10 1 0 -3.981897 0.972922 -0.571551 11 8 0 1.763790 1.102637 0.625178 12 16 0 2.177988 -0.395947 -0.015161 13 8 0 2.062112 -0.390244 -1.471366 14 6 0 0.519483 1.694185 0.261762 15 1 0 0.684040 2.239766 -0.694841 16 1 0 0.356442 2.428150 1.081357 17 6 0 0.743321 -1.296463 0.666788 18 1 0 0.861886 -1.333043 1.767221 19 1 0 0.775986 -2.344127 0.308801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0970956 0.7516812 0.6307900 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7221020960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005134 0.000165 -0.000412 Ang= 0.59 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) = -0.778248853654E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9977 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 0.000837136 0.002102646 0.000259246 2 6 0.000288387 -0.000813522 0.001366566 3 6 -0.000997924 -0.001362536 -0.001079064 4 6 0.000411699 0.004112608 -0.000322448 5 6 -0.000099314 -0.001520351 0.001202705 6 6 -0.000760638 -0.001506833 -0.001455176 7 1 -0.000053618 -0.000163504 0.000015017 8 1 -0.000010329 0.000196900 -0.000150314 9 1 -0.000198289 0.000023351 -0.000072884 10 1 0.000053398 0.000069277 0.000149601 11 8 -0.000083303 0.000131003 0.001973997 12 16 -0.001671064 -0.001329322 0.000475248 13 8 0.001049160 -0.000061403 -0.000731443 14 6 0.001519102 0.001900307 -0.000599422 15 1 -0.000690891 -0.000207819 -0.000000715 16 1 0.000159620 -0.000099935 -0.000096947 17 6 0.001394666 -0.001607382 -0.001303750 18 1 -0.000572039 -0.000267201 0.000146091 19 1 -0.000575759 0.000403716 0.000223692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112608 RMS 0.001045362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547890 RMS 0.000551736 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -3.05D-04 DEPred=-2.69D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.8591D+00 6.6557D-01 Trust test= 1.13D+00 RLast= 2.22D-01 DXMaxT set to 1.11D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00764 0.01512 0.01630 0.01706 Eigenvalues --- 0.02081 0.02100 0.02109 0.02117 0.02119 Eigenvalues --- 0.02141 0.04431 0.05409 0.05644 0.06893 Eigenvalues --- 0.07198 0.10056 0.10943 0.12022 0.12170 Eigenvalues --- 0.14160 0.16000 0.16004 0.16012 0.16129 Eigenvalues --- 0.20251 0.21716 0.21999 0.22712 0.23854 Eigenvalues --- 0.24560 0.25106 0.31329 0.32540 0.32804 Eigenvalues --- 0.33024 0.33397 0.34106 0.34878 0.34908 Eigenvalues --- 0.35007 0.35021 0.37006 0.40764 0.41767 Eigenvalues --- 0.43982 0.45485 0.45810 0.46038 0.47628 Eigenvalues --- 0.90500 RFO step: Lambda=-9.50401563D-05 EMin= 9.56864336D-04 Quartic linear search produced a step of 0.29937. Iteration 1 RMS(Cart)= 0.02198681 RMS(Int)= 0.00028717 Iteration 2 RMS(Cart)= 0.00033337 RMS(Int)= 0.00011430 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62758 0.00064 -0.00011 0.00110 0.00102 2.62861 R2 2.65398 -0.00171 -0.00095 -0.00196 -0.00286 2.65113 R3 2.05730 0.00001 0.00001 0.00009 0.00011 2.05741 R4 2.66660 -0.00091 -0.00027 -0.00044 -0.00073 2.66587 R5 2.05762 -0.00010 -0.00007 -0.00008 -0.00015 2.05747 R6 2.64621 0.00255 0.00114 0.00204 0.00312 2.64934 R7 2.81304 0.00052 -0.00179 0.00239 0.00064 2.81368 R8 2.66547 -0.00151 -0.00020 -0.00198 -0.00221 2.66326 R9 2.84306 0.00065 0.00168 -0.00046 0.00117 2.84423 R10 2.62797 0.00065 0.00017 0.00077 0.00097 2.62894 R11 2.05921 -0.00009 -0.00006 -0.00006 -0.00012 2.05910 R12 2.05654 -0.00003 -0.00001 0.00007 0.00006 2.05660 R13 3.17752 0.00194 0.00282 0.00570 0.00855 3.18607 R14 2.69264 0.00221 0.00229 0.00095 0.00319 2.69583 R15 2.76055 0.00125 -0.00002 0.00190 0.00188 2.76243 R16 3.45063 0.00017 -0.00093 -0.00311 -0.00401 3.44661 R17 2.10416 -0.00072 -0.00002 -0.00173 -0.00176 2.10241 R18 2.10178 -0.00020 -0.00028 -0.00066 -0.00094 2.10084 R19 2.09270 0.00057 0.00009 0.00243 0.00252 2.09522 R20 2.09310 -0.00048 -0.00023 -0.00066 -0.00090 2.09220 A1 2.09321 0.00016 -0.00002 -0.00020 -0.00021 2.09300 A2 2.09989 -0.00026 -0.00011 -0.00053 -0.00065 2.09925 A3 2.09008 0.00010 0.00013 0.00074 0.00086 2.09094 A4 2.10521 0.00011 0.00012 0.00102 0.00109 2.10630 A5 2.09339 -0.00028 -0.00026 -0.00143 -0.00166 2.09173 A6 2.08458 0.00018 0.00013 0.00041 0.00057 2.08515 A7 2.08470 -0.00035 0.00022 -0.00138 -0.00114 2.08356 A8 2.07288 -0.00049 -0.00102 -0.00475 -0.00555 2.06733 A9 2.12552 0.00084 0.00082 0.00612 0.00668 2.13220 A10 2.08651 -0.00039 -0.00094 -0.00006 -0.00094 2.08557 A11 2.16458 -0.00025 0.00106 -0.00013 0.00056 2.16514 A12 2.03207 0.00064 -0.00012 0.00014 0.00028 2.03235 A13 2.10558 0.00032 0.00054 0.00111 0.00158 2.10716 A14 2.08716 -0.00007 -0.00023 -0.00041 -0.00061 2.08655 A15 2.09044 -0.00025 -0.00031 -0.00069 -0.00097 2.08947 A16 2.09112 0.00015 0.00008 -0.00045 -0.00036 2.09075 A17 2.09115 0.00010 0.00003 0.00090 0.00093 2.09208 A18 2.10091 -0.00025 -0.00011 -0.00045 -0.00056 2.10035 A19 2.08057 -0.00003 0.00471 -0.00838 -0.00420 2.07638 A20 1.93542 -0.00033 -0.00264 -0.00558 -0.00816 1.92726 A21 1.67474 0.00071 0.00681 0.00344 0.00986 1.68460 A22 1.88798 -0.00055 0.00050 -0.00346 -0.00294 1.88504 A23 2.01951 -0.00038 0.00344 -0.00466 -0.00171 2.01780 A24 1.92977 0.00001 0.00128 -0.00124 0.00014 1.92990 A25 1.94338 0.00022 -0.00245 0.00261 0.00029 1.94367 A26 1.86866 0.00019 -0.00245 0.00483 0.00250 1.87116 A27 1.78650 0.00001 0.00022 -0.00165 -0.00125 1.78524 A28 1.90859 -0.00004 -0.00026 0.00036 0.00007 1.90866 A29 1.95394 -0.00039 0.00068 0.00674 0.00719 1.96113 A30 1.92061 -0.00001 -0.00007 -0.00225 -0.00229 1.91832 A31 1.94594 0.00027 -0.00038 -0.00090 -0.00121 1.94473 A32 1.87894 0.00003 -0.00003 -0.00136 -0.00137 1.87756 A33 1.89926 0.00043 -0.00011 0.00071 0.00072 1.89998 A34 1.86165 -0.00033 -0.00012 -0.00343 -0.00358 1.85807 D1 0.00431 0.00000 0.00012 -0.00136 -0.00125 0.00306 D2 -3.13350 0.00000 0.00019 -0.00152 -0.00135 -3.13485 D3 -3.14111 0.00000 0.00006 -0.00032 -0.00025 -3.14136 D4 0.00427 0.00000 0.00014 -0.00047 -0.00035 0.00392 D5 -0.00059 0.00000 0.00003 0.00111 0.00115 0.00056 D6 3.13667 0.00001 -0.00005 0.00186 0.00182 3.13849 D7 -3.13837 0.00000 0.00008 0.00007 0.00016 -3.13821 D8 -0.00111 0.00001 0.00001 0.00082 0.00082 -0.00029 D9 -0.00006 -0.00001 -0.00023 -0.00067 -0.00092 -0.00098 D10 3.12771 0.00009 0.00100 -0.00172 -0.00077 3.12695 D11 3.13777 -0.00001 -0.00031 -0.00051 -0.00083 3.13694 D12 -0.01765 0.00009 0.00092 -0.00157 -0.00067 -0.01832 D13 -0.00780 0.00001 0.00021 0.00291 0.00316 -0.00465 D14 -3.14130 0.00026 0.00109 0.01143 0.01258 -3.12872 D15 -3.13514 -0.00008 -0.00104 0.00410 0.00309 -3.13205 D16 0.01455 0.00017 -0.00016 0.01262 0.01252 0.02707 D17 2.61973 0.00018 -0.00370 0.03035 0.02676 2.64648 D18 -1.57469 -0.00005 -0.00335 0.03151 0.02816 -1.54654 D19 0.48735 -0.00030 -0.00378 0.02524 0.02151 0.50886 D20 -0.53602 0.00026 -0.00245 0.02920 0.02685 -0.50917 D21 1.55274 0.00003 -0.00209 0.03036 0.02825 1.58099 D22 -2.66840 -0.00021 -0.00253 0.02409 0.02161 -2.64680 D23 0.01160 0.00000 -0.00007 -0.00318 -0.00327 0.00833 D24 -3.12592 -0.00002 -0.00011 -0.00402 -0.00414 -3.13006 D25 -3.13749 -0.00024 -0.00088 -0.01107 -0.01199 3.13371 D26 0.00818 -0.00026 -0.00092 -0.01191 -0.01285 -0.00468 D27 -0.03482 -0.00031 0.01335 -0.05862 -0.04523 -0.08005 D28 2.09287 -0.00033 0.01363 -0.05662 -0.04305 2.04982 D29 -2.06481 -0.00023 0.01252 -0.05524 -0.04266 -2.10747 D30 3.11464 -0.00007 0.01420 -0.05034 -0.03606 3.07857 D31 -1.04085 -0.00009 0.01449 -0.04834 -0.03389 -1.07474 D32 1.08465 0.00001 0.01337 -0.04696 -0.03350 1.05115 D33 -0.00739 0.00000 -0.00005 0.00116 0.00110 -0.00628 D34 3.13857 -0.00001 0.00002 0.00040 0.00043 3.13900 D35 3.13013 0.00002 -0.00001 0.00201 0.00197 3.13210 D36 -0.00710 0.00001 0.00006 0.00125 0.00130 -0.00580 D37 0.91208 -0.00022 0.02281 -0.01986 0.00295 0.91504 D38 -1.04362 0.00015 0.01985 -0.01612 0.00396 -1.03966 D39 0.67329 -0.00032 -0.02501 0.05542 0.03033 0.70362 D40 -1.48669 -0.00022 -0.02715 0.05648 0.02938 -1.45731 D41 2.78987 -0.00025 -0.02601 0.05495 0.02889 2.81876 D42 0.92513 -0.00051 -0.00496 -0.02720 -0.03226 0.89286 D43 -1.18791 -0.00027 -0.00527 -0.02765 -0.03294 -1.22085 D44 3.08396 -0.00012 -0.00506 -0.02327 -0.02838 3.05557 D45 -1.06988 -0.00030 -0.00497 -0.02164 -0.02663 -1.09652 D46 3.10026 -0.00006 -0.00528 -0.02209 -0.02731 3.07296 D47 1.08895 0.00008 -0.00506 -0.01771 -0.02275 1.06620 Item Value Threshold Converged? Maximum Force 0.002548 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.093541 0.001800 NO RMS Displacement 0.021956 0.001200 NO Predicted change in Energy=-7.342338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258962 2.045650 -3.935074 2 6 0 -3.444113 0.936785 -3.115920 3 6 0 -3.096205 0.985013 -1.749628 4 6 0 -2.557639 2.165320 -1.218273 5 6 0 -2.367710 3.280960 -2.058215 6 6 0 -2.717679 3.225749 -3.403519 7 1 0 -3.529970 2.001227 -4.988602 8 1 0 -3.858413 0.019512 -3.531105 9 1 0 -1.939148 4.195222 -1.648642 10 1 0 -2.570489 4.091863 -4.045850 11 8 0 -2.409391 1.216944 1.069806 12 16 0 -2.164673 -0.343876 0.481133 13 8 0 -0.816575 -0.476271 -0.068412 14 6 0 -2.135873 2.327648 0.217376 15 1 0 -1.044317 2.532338 0.283458 16 1 0 -2.695719 3.150088 0.713439 17 6 0 -3.333071 -0.224520 -0.914252 18 1 0 -4.357698 -0.196749 -0.491551 19 1 0 -3.267189 -1.151200 -1.516492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390998 0.000000 3 C 2.434669 1.410716 0.000000 4 C 2.808413 2.428209 1.401968 0.000000 5 C 2.417214 2.787928 2.428437 1.409336 0.000000 6 C 1.402915 2.418631 2.810611 2.434219 1.391175 7 H 1.088733 2.155771 3.422250 3.897145 3.402313 8 H 2.151224 1.088766 2.164905 3.412579 3.876679 9 H 3.404459 3.877530 3.413857 2.165237 1.089628 10 H 2.161771 3.403308 3.898914 3.421539 2.156241 11 O 5.143670 4.320815 2.911136 2.481269 3.747854 12 S 5.139084 4.026891 2.758622 3.055890 4.430457 13 O 5.222683 4.264738 3.187249 3.366227 4.525718 14 C 4.310881 3.841465 2.567880 1.505099 2.478077 15 H 4.789314 4.456521 3.276873 2.163340 2.791995 16 H 4.810997 4.485844 3.303731 2.172636 2.794062 17 C 3.779488 2.491646 1.488935 2.530821 3.811688 18 H 4.253637 3.001141 2.137916 3.057402 4.302203 19 H 4.008672 2.636124 2.155689 3.404658 4.554840 6 7 8 9 10 6 C 0.000000 7 H 2.161425 0.000000 8 H 3.405511 2.481807 0.000000 9 H 2.150716 4.301123 4.966266 0.000000 10 H 1.088305 2.485989 4.302063 2.481105 0.000000 11 O 4.913346 6.210886 4.970099 4.059708 5.870353 12 S 5.304578 6.105862 4.370224 5.018985 6.350909 13 O 5.333112 6.140748 4.635604 5.057682 6.305877 14 C 3.775706 5.399284 4.727128 2.647368 4.634268 15 H 4.107889 5.852792 5.365102 2.701651 4.848116 16 H 4.117711 5.876149 5.400788 2.691492 4.853190 17 C 4.298780 4.646832 2.680197 4.692171 5.386984 18 H 4.783588 5.073431 3.087870 5.145644 5.849731 19 H 4.797969 4.697063 2.403909 5.510479 5.862828 11 12 13 14 15 11 O 0.000000 12 S 1.685995 0.000000 13 O 2.588355 1.461813 0.000000 14 C 1.426573 2.684667 3.111942 0.000000 15 H 2.052323 3.093037 3.037665 1.112546 0.000000 16 H 1.986461 3.541717 4.158480 1.111717 1.814835 17 C 2.620589 1.823870 2.666754 3.037668 3.777985 18 H 2.869192 2.403564 3.577252 3.436810 4.362001 19 H 3.610105 2.420294 2.925402 4.048278 4.663629 16 17 18 19 16 H 0.000000 17 C 3.800470 0.000000 18 H 3.926257 1.108741 0.000000 19 H 4.878550 1.107145 1.775018 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 -2.931750 -0.865325 -0.139315 2 6 0 -1.701690 -1.440760 0.161851 3 6 0 -0.547657 -0.641341 0.300623 4 6 0 -0.647983 0.746690 0.130856 5 6 0 -1.897560 1.319085 -0.180834 6 6 0 -3.031220 0.523416 -0.311577 7 1 0 -3.818237 -1.488522 -0.244712 8 1 0 -1.624633 -2.519319 0.289072 9 1 0 -1.974472 2.396573 -0.323636 10 1 0 -3.993478 0.972413 -0.550051 11 8 0 1.754726 1.108800 0.633416 12 16 0 2.183778 -0.394918 0.003079 13 8 0 2.098775 -0.379423 -1.456178 14 6 0 0.515566 1.695272 0.238896 15 1 0 0.689959 2.212172 -0.730723 16 1 0 0.348071 2.452608 1.035327 17 6 0 0.739553 -1.307154 0.642252 18 1 0 0.848060 -1.376757 1.743473 19 1 0 0.772725 -2.344787 0.257562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1051784 0.7483564 0.6267388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5078039071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001190 0.001398 -0.000714 Ang= -0.23 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) = -0.779227621110E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 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 0.000466498 0.001462074 -0.000030579 2 6 0.000190125 -0.000635663 0.001254228 3 6 -0.000457701 -0.000716394 -0.000959350 4 6 0.000360033 0.002203237 -0.000160047 5 6 -0.000028944 -0.000986225 0.001169762 6 6 -0.000549330 -0.000839349 -0.001162163 7 1 -0.000032654 -0.000181857 -0.000002002 8 1 -0.000032683 0.000110125 -0.000140731 9 1 -0.000074457 0.000117093 -0.000087370 10 1 0.000077831 0.000088922 0.000142272 11 8 -0.000247406 -0.000401068 0.000195089 12 16 -0.000528664 0.000254652 0.000846152 13 8 0.000609516 -0.000166649 -0.000444906 14 6 0.000649431 0.000542055 -0.000283134 15 1 -0.000344856 -0.000218636 -0.000036834 16 1 0.000073210 -0.000022196 0.000076657 17 6 0.000383226 -0.000502024 -0.000367926 18 1 -0.000218570 -0.000180393 -0.000029146 19 1 -0.000294605 0.000072294 0.000020027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203237 RMS 0.000584148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184629 RMS 0.000263738 Search for a local minimum. Step number 16 out of a maximum of 111 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 14 15 16 DE= -9.79D-05 DEPred=-7.34D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.8591D+00 4.4485D-01 Trust test= 1.33D+00 RLast= 1.48D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00773 0.01502 0.01591 0.01649 Eigenvalues --- 0.02066 0.02098 0.02110 0.02117 0.02119 Eigenvalues --- 0.02140 0.04394 0.05387 0.06047 0.06886 Eigenvalues --- 0.07209 0.10101 0.11049 0.11864 0.12177 Eigenvalues --- 0.14126 0.15755 0.16001 0.16008 0.16031 Eigenvalues --- 0.20173 0.21276 0.21998 0.22717 0.23433 Eigenvalues --- 0.24523 0.25185 0.31366 0.32494 0.32633 Eigenvalues --- 0.32988 0.33391 0.34847 0.34898 0.34995 Eigenvalues --- 0.35003 0.35520 0.37018 0.38290 0.40948 Eigenvalues --- 0.41825 0.44637 0.45724 0.46036 0.48870 Eigenvalues --- 0.89716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.52544987D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73693 -0.73693 Iteration 1 RMS(Cart)= 0.03592393 RMS(Int)= 0.00083915 Iteration 2 RMS(Cart)= 0.00100349 RMS(Int)= 0.00024228 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62861 0.00066 0.00075 0.00095 0.00177 2.63037 R2 2.65113 -0.00092 -0.00211 -0.00067 -0.00266 2.64847 R3 2.05741 0.00002 0.00008 0.00000 0.00008 2.05749 R4 2.66587 -0.00075 -0.00054 -0.00093 -0.00152 2.66435 R5 2.05747 -0.00003 -0.00011 0.00003 -0.00008 2.05739 R6 2.64934 0.00118 0.00230 0.00063 0.00272 2.65206 R7 2.81368 0.00031 0.00047 0.00091 0.00147 2.81515 R8 2.66326 -0.00096 -0.00163 -0.00073 -0.00243 2.66083 R9 2.84423 0.00005 0.00086 0.00037 0.00106 2.84528 R10 2.62894 0.00066 0.00071 0.00107 0.00183 2.63077 R11 2.05910 0.00004 -0.00009 0.00027 0.00019 2.05929 R12 2.05660 0.00000 0.00004 0.00002 0.00006 2.05666 R13 3.18607 0.00007 0.00630 0.00067 0.00708 3.19315 R14 2.69583 0.00061 0.00235 -0.00122 0.00103 2.69686 R15 2.76243 0.00074 0.00138 0.00112 0.00251 2.76493 R16 3.44661 0.00028 -0.00296 0.00007 -0.00277 3.44384 R17 2.10241 -0.00038 -0.00129 -0.00005 -0.00134 2.10107 R18 2.10084 -0.00002 -0.00069 0.00019 -0.00051 2.10033 R19 2.09522 0.00019 0.00186 0.00063 0.00249 2.09771 R20 2.09220 -0.00009 -0.00066 0.00025 -0.00041 2.09179 A1 2.09300 0.00003 -0.00015 -0.00008 -0.00020 2.09279 A2 2.09925 -0.00020 -0.00048 -0.00082 -0.00131 2.09793 A3 2.09094 0.00017 0.00063 0.00090 0.00152 2.09245 A4 2.10630 0.00007 0.00080 0.00054 0.00121 2.10751 A5 2.09173 -0.00022 -0.00122 -0.00105 -0.00221 2.08952 A6 2.08515 0.00015 0.00042 0.00052 0.00100 2.08615 A7 2.08356 -0.00014 -0.00084 -0.00053 -0.00130 2.08227 A8 2.06733 -0.00011 -0.00409 -0.00220 -0.00574 2.06159 A9 2.13220 0.00024 0.00493 0.00267 0.00698 2.13918 A10 2.08557 -0.00009 -0.00069 0.00030 -0.00023 2.08534 A11 2.16514 -0.00026 0.00041 -0.00098 -0.00147 2.16367 A12 2.03235 0.00035 0.00021 0.00062 0.00150 2.03385 A13 2.10716 0.00013 0.00117 0.00017 0.00117 2.10833 A14 2.08655 0.00007 -0.00045 0.00062 0.00025 2.08680 A15 2.08947 -0.00020 -0.00071 -0.00078 -0.00141 2.08806 A16 2.09075 0.00000 -0.00027 -0.00038 -0.00063 2.09013 A17 2.09208 0.00019 0.00068 0.00101 0.00169 2.09377 A18 2.10035 -0.00019 -0.00042 -0.00063 -0.00106 2.09928 A19 2.07638 0.00017 -0.00309 -0.00779 -0.01170 2.06468 A20 1.92726 0.00002 -0.00602 -0.00216 -0.00798 1.91927 A21 1.68460 0.00018 0.00726 -0.00153 0.00512 1.68972 A22 1.88504 -0.00025 -0.00217 -0.00147 -0.00371 1.88133 A23 2.01780 -0.00003 -0.00126 -0.00531 -0.00771 2.01009 A24 1.92990 -0.00001 0.00010 -0.00161 -0.00129 1.92861 A25 1.94367 0.00012 0.00022 0.00369 0.00422 1.94789 A26 1.87116 -0.00004 0.00184 0.00394 0.00613 1.87729 A27 1.78524 -0.00006 -0.00092 -0.00066 -0.00121 1.78403 A28 1.90866 0.00001 0.00005 0.00023 0.00021 1.90888 A29 1.96113 -0.00018 0.00530 0.00467 0.00945 1.97057 A30 1.91832 -0.00001 -0.00169 -0.00245 -0.00400 1.91432 A31 1.94473 0.00011 -0.00089 -0.00129 -0.00208 1.94264 A32 1.87756 0.00006 -0.00101 -0.00001 -0.00098 1.87658 A33 1.89998 0.00020 0.00053 0.00037 0.00115 1.90113 A34 1.85807 -0.00019 -0.00264 -0.00156 -0.00427 1.85380 D1 0.00306 -0.00001 -0.00092 -0.00086 -0.00176 0.00130 D2 -3.13485 -0.00002 -0.00099 -0.00196 -0.00296 -3.13780 D3 -3.14136 -0.00001 -0.00018 -0.00097 -0.00113 3.14069 D4 0.00392 -0.00003 -0.00026 -0.00207 -0.00233 0.00159 D5 0.00056 0.00001 0.00085 0.00036 0.00123 0.00180 D6 3.13849 0.00000 0.00134 0.00020 0.00154 3.14003 D7 -3.13821 0.00001 0.00012 0.00048 0.00061 -3.13760 D8 -0.00029 0.00000 0.00061 0.00032 0.00092 0.00063 D9 -0.00098 -0.00001 -0.00068 0.00027 -0.00046 -0.00144 D10 3.12695 -0.00001 -0.00056 -0.00425 -0.00484 3.12211 D11 3.13694 0.00001 -0.00061 0.00136 0.00073 3.13767 D12 -0.01832 0.00000 -0.00049 -0.00316 -0.00365 -0.02197 D13 -0.00465 0.00002 0.00233 0.00079 0.00317 -0.00148 D14 -3.12872 0.00010 0.00927 0.00459 0.01395 -3.11476 D15 -3.13205 0.00003 0.00228 0.00553 0.00786 -3.12419 D16 0.02707 0.00011 0.00922 0.00933 0.01864 0.04571 D17 2.64648 0.00009 0.01972 0.02507 0.04499 2.69147 D18 -1.54654 0.00004 0.02075 0.02643 0.04718 -1.49936 D19 0.50886 -0.00013 0.01585 0.02215 0.03812 0.54698 D20 -0.50917 0.00008 0.01979 0.02038 0.04038 -0.46879 D21 1.58099 0.00003 0.02082 0.02174 0.04257 1.62357 D22 -2.64680 -0.00014 0.01592 0.01746 0.03352 -2.61328 D23 0.00833 -0.00002 -0.00241 -0.00129 -0.00373 0.00460 D24 -3.13006 -0.00002 -0.00305 -0.00135 -0.00440 -3.13445 D25 3.13371 -0.00010 -0.00884 -0.00482 -0.01375 3.11996 D26 -0.00468 -0.00011 -0.00947 -0.00488 -0.01442 -0.01910 D27 -0.08005 -0.00006 -0.03333 -0.04618 -0.07947 -0.15952 D28 2.04982 -0.00015 -0.03173 -0.04615 -0.07804 1.97178 D29 -2.10747 -0.00006 -0.03144 -0.04443 -0.07577 -2.18325 D30 3.07857 0.00002 -0.02658 -0.04248 -0.06896 3.00961 D31 -1.07474 -0.00007 -0.02497 -0.04245 -0.06753 -1.14227 D32 1.05115 0.00002 -0.02469 -0.04074 -0.06526 0.98589 D33 -0.00628 0.00001 0.00081 0.00072 0.00151 -0.00477 D34 3.13900 0.00001 0.00032 0.00087 0.00120 3.14020 D35 3.13210 0.00001 0.00145 0.00078 0.00219 3.13429 D36 -0.00580 0.00001 0.00096 0.00093 0.00187 -0.00393 D37 0.91504 -0.00023 0.00218 -0.02297 -0.02068 0.89435 D38 -1.03966 -0.00003 0.00292 -0.02008 -0.01668 -1.05634 D39 0.70362 0.00000 0.02235 0.04962 0.07177 0.77539 D40 -1.45731 0.00006 0.02165 0.05232 0.07403 -1.38328 D41 2.81876 0.00009 0.02129 0.05084 0.07197 2.89073 D42 0.89286 -0.00017 -0.02378 -0.01535 -0.03920 0.85366 D43 -1.22085 -0.00009 -0.02427 -0.01518 -0.03941 -1.26026 D44 3.05557 0.00000 -0.02091 -0.01352 -0.03447 3.02110 D45 -1.09652 -0.00019 -0.01963 -0.01199 -0.03160 -1.12812 D46 3.07296 -0.00011 -0.02012 -0.01182 -0.03181 3.04114 D47 1.06620 -0.00002 -0.01677 -0.01017 -0.02688 1.03932 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.152003 0.001800 NO RMS Displacement 0.035877 0.001200 NO Predicted change in Energy=-4.350021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268774 2.051363 -3.934769 2 6 0 -3.441262 0.938484 -3.116707 3 6 0 -3.087895 0.984795 -1.752581 4 6 0 -2.555149 2.169270 -1.220830 5 6 0 -2.381550 3.288050 -2.057968 6 6 0 -2.736854 3.233911 -3.402917 7 1 0 -3.543918 2.005441 -4.987204 8 1 0 -3.851431 0.020301 -3.533866 9 1 0 -1.961766 4.206339 -1.648047 10 1 0 -2.600237 4.104144 -4.042066 11 8 0 -2.453111 1.239617 1.071931 12 16 0 -2.206389 -0.335792 0.512967 13 8 0 -0.839851 -0.479273 0.010212 14 6 0 -2.112103 2.324540 0.209769 15 1 0 -1.010104 2.462039 0.263390 16 1 0 -2.615283 3.184081 0.703038 17 6 0 -3.320828 -0.231948 -0.925226 18 1 0 -4.362406 -0.229294 -0.541374 19 1 0 -3.215925 -1.154368 -1.528074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391933 0.000000 3 C 2.435616 1.409912 0.000000 4 C 2.808669 2.427834 1.403410 0.000000 5 C 2.416390 2.786464 2.428409 1.408050 0.000000 6 C 1.401508 2.418077 2.811648 2.434744 1.392143 7 H 1.088777 2.155852 3.422348 3.897445 3.402442 8 H 2.150680 1.088724 2.164766 3.412997 3.875179 9 H 3.403129 3.876178 3.414300 2.164317 1.089729 10 H 2.161565 3.403677 3.899986 3.421278 2.156497 11 O 5.137244 4.314141 2.906158 2.476171 3.741319 12 S 5.158442 4.040201 2.766534 3.066435 4.446642 13 O 5.278888 4.307551 3.210083 3.387107 4.565844 14 C 4.311578 3.840997 2.568639 1.505660 2.478625 15 H 4.784849 4.433600 3.250170 2.162357 2.819905 16 H 4.818646 4.507261 3.330209 2.175943 2.772832 17 C 3.778038 2.487369 1.489711 2.537616 3.815198 18 H 4.232322 2.973979 2.136683 3.079114 4.312256 19 H 4.008950 2.637150 2.154719 3.402587 4.551050 6 7 8 9 10 6 C 0.000000 7 H 2.161124 0.000000 8 H 3.403927 2.479423 0.000000 9 H 2.150802 4.300829 4.964883 0.000000 10 H 1.088339 2.487644 4.301340 2.479802 0.000000 11 O 4.907340 6.203988 4.965420 4.054767 5.863457 12 S 5.325253 6.125540 4.382901 5.035949 6.373106 13 O 5.388488 6.201609 4.677572 5.095437 6.366131 14 C 3.777402 5.400041 4.727535 2.648631 4.635015 15 H 4.125441 5.847858 5.334265 2.757142 4.874627 16 H 4.108057 5.884762 5.430371 2.645694 4.833504 17 C 4.300251 4.642774 2.673981 4.697650 5.388473 18 H 4.777513 5.042754 3.046047 5.163587 5.842839 19 H 4.795992 4.696547 2.409754 5.506768 5.860988 11 12 13 14 15 11 O 0.000000 12 S 1.689742 0.000000 13 O 2.585428 1.463139 0.000000 14 C 1.427119 2.679214 3.085420 0.000000 15 H 2.056775 3.053072 2.957094 1.111837 0.000000 16 H 1.985780 3.548638 4.129446 1.111447 1.814175 17 C 2.628131 1.822404 2.662979 3.047107 3.742970 18 H 2.899286 2.402371 3.574231 3.485706 4.373653 19 H 3.615672 2.419727 2.909950 4.042441 4.599282 16 17 18 19 16 H 0.000000 17 C 3.849454 0.000000 18 H 4.031393 1.110060 0.000000 19 H 4.915361 1.106928 1.773064 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 -2.942177 -0.863801 -0.136694 2 6 0 -1.707608 -1.442352 0.143658 3 6 0 -0.551607 -0.646044 0.275597 4 6 0 -0.654133 0.744880 0.119471 5 6 0 -1.907168 1.319488 -0.167468 6 6 0 -3.043743 0.525335 -0.292283 7 1 0 -3.829013 -1.487328 -0.237545 8 1 0 -1.631566 -2.522123 0.260415 9 1 0 -1.987126 2.398700 -0.295592 10 1 0 -4.008325 0.978514 -0.512947 11 8 0 1.734990 1.105712 0.661053 12 16 0 2.192072 -0.392505 0.027295 13 8 0 2.148880 -0.350766 -1.434611 14 6 0 0.515217 1.689507 0.204976 15 1 0 0.714898 2.152679 -0.785873 16 1 0 0.341358 2.488951 0.957291 17 6 0 0.734459 -1.323777 0.601101 18 1 0 0.826090 -1.443509 1.700874 19 1 0 0.770134 -2.344776 0.174983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1225835 0.7438328 0.6220158 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3445119123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003396 0.002011 -0.000670 Ang= -0.46 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) = -0.779809487892E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9977 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 0.000234471 0.000815205 -0.000108286 2 6 0.000018967 -0.000309642 0.000739325 3 6 -0.000222895 -0.000316563 -0.000569195 4 6 0.000388183 0.000990060 -0.000081492 5 6 -0.000000630 -0.000516441 0.000821448 6 6 -0.000306875 -0.000381682 -0.000668904 7 1 -0.000015560 -0.000131039 0.000002156 8 1 -0.000006062 0.000020575 -0.000118684 9 1 -0.000008630 0.000081824 -0.000090809 10 1 0.000047354 0.000053018 0.000120211 11 8 -0.000039149 -0.000834674 -0.000450050 12 16 0.000106828 0.001023262 0.000607288 13 8 0.000156239 -0.000168771 -0.000032841 14 6 -0.000122536 -0.000097172 -0.000186584 15 1 -0.000024149 -0.000125816 -0.000006883 16 1 0.000037223 -0.000057411 0.000015707 17 6 -0.000482078 0.000201762 0.000175004 18 1 0.000166395 -0.000097163 -0.000071217 19 1 0.000072903 -0.000149333 -0.000096194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023262 RMS 0.000363372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931404 RMS 0.000164393 Search for a local minimum. Step number 17 out of a maximum of 111 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 14 15 16 17 DE= -5.82D-05 DEPred=-4.35D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.8591D+00 7.7849D-01 Trust test= 1.34D+00 RLast= 2.59D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00739 0.01506 0.01598 0.01643 Eigenvalues --- 0.02065 0.02097 0.02110 0.02117 0.02119 Eigenvalues --- 0.02140 0.04379 0.05407 0.05917 0.06747 Eigenvalues --- 0.07214 0.10230 0.11139 0.11736 0.12091 Eigenvalues --- 0.13802 0.15475 0.16001 0.16008 0.16025 Eigenvalues --- 0.20159 0.21466 0.21998 0.22692 0.23465 Eigenvalues --- 0.24540 0.25217 0.30971 0.32401 0.32728 Eigenvalues --- 0.32973 0.33414 0.34854 0.34884 0.34981 Eigenvalues --- 0.35007 0.35586 0.36252 0.38912 0.41248 Eigenvalues --- 0.41808 0.44655 0.45731 0.46176 0.51199 Eigenvalues --- 0.89619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-5.38302294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85009 -1.19018 0.34008 Iteration 1 RMS(Cart)= 0.02653332 RMS(Int)= 0.00047620 Iteration 2 RMS(Cart)= 0.00055493 RMS(Int)= 0.00017514 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.00044 0.00115 0.00071 0.00191 2.63228 R2 2.64847 -0.00040 -0.00129 -0.00089 -0.00210 2.64637 R3 2.05749 0.00001 0.00003 -0.00001 0.00002 2.05751 R4 2.66435 -0.00036 -0.00104 -0.00028 -0.00135 2.66300 R5 2.05739 0.00003 -0.00002 0.00011 0.00009 2.05748 R6 2.65206 0.00035 0.00125 0.00091 0.00204 2.65410 R7 2.81515 0.00016 0.00103 0.00064 0.00177 2.81692 R8 2.66083 -0.00056 -0.00131 -0.00114 -0.00250 2.65833 R9 2.84528 -0.00026 0.00050 -0.00090 -0.00054 2.84475 R10 2.63077 0.00040 0.00123 0.00046 0.00172 2.63249 R11 2.05929 0.00003 0.00020 -0.00004 0.00016 2.05945 R12 2.05666 -0.00002 0.00003 -0.00012 -0.00008 2.05658 R13 3.19315 -0.00093 0.00311 -0.00257 0.00060 3.19375 R14 2.69686 -0.00006 -0.00021 0.00007 -0.00025 2.69661 R15 2.76493 0.00017 0.00149 0.00007 0.00156 2.76649 R16 3.44384 0.00025 -0.00099 0.00055 -0.00033 3.44351 R17 2.10107 -0.00004 -0.00054 0.00018 -0.00036 2.10071 R18 2.10033 -0.00005 -0.00011 -0.00041 -0.00052 2.09981 R19 2.09771 -0.00018 0.00126 -0.00045 0.00081 2.09852 R20 2.09179 0.00018 -0.00004 0.00047 0.00042 2.09221 A1 2.09279 -0.00001 -0.00010 0.00000 -0.00008 2.09272 A2 2.09793 -0.00013 -0.00089 -0.00058 -0.00149 2.09645 A3 2.09245 0.00014 0.00100 0.00058 0.00156 2.09402 A4 2.10751 0.00000 0.00066 0.00012 0.00069 2.10820 A5 2.08952 -0.00012 -0.00131 -0.00072 -0.00199 2.08753 A6 2.08615 0.00012 0.00066 0.00060 0.00130 2.08746 A7 2.08227 -0.00006 -0.00072 -0.00047 -0.00116 2.08111 A8 2.06159 0.00017 -0.00299 0.00013 -0.00251 2.05908 A9 2.13918 -0.00011 0.00366 0.00035 0.00363 2.14281 A10 2.08534 0.00007 0.00013 0.00022 0.00049 2.08583 A11 2.16367 -0.00023 -0.00144 -0.00041 -0.00248 2.16119 A12 2.03385 0.00016 0.00118 0.00020 0.00186 2.03571 A13 2.10833 0.00002 0.00045 0.00014 0.00048 2.10880 A14 2.08680 0.00011 0.00042 0.00050 0.00098 2.08778 A15 2.08806 -0.00013 -0.00087 -0.00064 -0.00146 2.08660 A16 2.09013 -0.00002 -0.00041 -0.00002 -0.00042 2.08971 A17 2.09377 0.00015 0.00112 0.00067 0.00179 2.09556 A18 2.09928 -0.00013 -0.00071 -0.00066 -0.00137 2.09791 A19 2.06468 0.00016 -0.00852 0.00051 -0.00873 2.05594 A20 1.91927 0.00012 -0.00401 0.00071 -0.00322 1.91605 A21 1.68972 -0.00007 0.00100 0.00106 0.00168 1.69140 A22 1.88133 0.00008 -0.00215 -0.00020 -0.00245 1.87888 A23 2.01009 0.00019 -0.00597 0.00005 -0.00679 2.00330 A24 1.92861 0.00001 -0.00114 -0.00004 -0.00101 1.92760 A25 1.94789 -0.00005 0.00349 -0.00015 0.00356 1.95145 A26 1.87729 -0.00015 0.00436 -0.00016 0.00443 1.88172 A27 1.78403 -0.00005 -0.00060 0.00009 -0.00020 1.78383 A28 1.90888 0.00004 0.00016 0.00023 0.00033 1.90920 A29 1.97057 0.00001 0.00558 0.00137 0.00668 1.97725 A30 1.91432 0.00004 -0.00262 0.00060 -0.00196 1.91237 A31 1.94264 0.00000 -0.00136 -0.00028 -0.00157 1.94108 A32 1.87658 -0.00002 -0.00037 -0.00050 -0.00084 1.87574 A33 1.90113 -0.00002 0.00073 -0.00153 -0.00066 1.90047 A34 1.85380 -0.00001 -0.00241 0.00026 -0.00219 1.85161 D1 0.00130 -0.00001 -0.00107 -0.00051 -0.00157 -0.00027 D2 -3.13780 -0.00001 -0.00206 0.00043 -0.00163 -3.13944 D3 3.14069 -0.00001 -0.00088 -0.00036 -0.00123 3.13947 D4 0.00159 -0.00001 -0.00186 0.00058 -0.00129 0.00030 D5 0.00180 0.00002 0.00066 0.00083 0.00150 0.00329 D6 3.14003 0.00001 0.00069 0.00068 0.00137 3.14140 D7 -3.13760 0.00002 0.00046 0.00068 0.00115 -3.13645 D8 0.00063 0.00001 0.00050 0.00053 0.00103 0.00165 D9 -0.00144 -0.00001 -0.00008 -0.00051 -0.00062 -0.00206 D10 3.12211 -0.00003 -0.00385 0.00068 -0.00320 3.11891 D11 3.13767 -0.00002 0.00090 -0.00145 -0.00056 3.13711 D12 -0.02197 -0.00003 -0.00288 -0.00026 -0.00315 -0.02511 D13 -0.00148 0.00003 0.00162 0.00119 0.00285 0.00137 D14 -3.11476 0.00001 0.00758 0.00049 0.00812 -3.10665 D15 -3.12419 0.00004 0.00563 -0.00005 0.00563 -3.11856 D16 0.04571 0.00003 0.01159 -0.00075 0.01090 0.05661 D17 2.69147 0.00002 0.02914 0.00473 0.03399 2.72546 D18 -1.49936 0.00003 0.03053 0.00541 0.03594 -1.46342 D19 0.54698 0.00005 0.02509 0.00594 0.03110 0.57809 D20 -0.46879 0.00001 0.02520 0.00595 0.03125 -0.43754 D21 1.62357 0.00002 0.02658 0.00663 0.03321 1.65677 D22 -2.61328 0.00003 0.02115 0.00716 0.02837 -2.58491 D23 0.00460 -0.00003 -0.00205 -0.00088 -0.00295 0.00165 D24 -3.13445 -0.00002 -0.00233 -0.00074 -0.00306 -3.13752 D25 3.11996 -0.00002 -0.00761 -0.00025 -0.00792 3.11204 D26 -0.01910 -0.00001 -0.00789 -0.00010 -0.00803 -0.02713 D27 -0.15952 0.00006 -0.05217 -0.00403 -0.05613 -0.21565 D28 1.97178 0.00000 -0.05170 -0.00423 -0.05603 1.91575 D29 -2.18325 0.00003 -0.04991 -0.00407 -0.05387 -2.23711 D30 3.00961 0.00004 -0.04636 -0.00471 -0.05098 2.95864 D31 -1.14227 -0.00002 -0.04588 -0.00491 -0.05088 -1.19315 D32 0.98589 0.00001 -0.04409 -0.00475 -0.04872 0.93717 D33 -0.00477 0.00000 0.00091 -0.00013 0.00077 -0.00400 D34 3.14020 0.00001 0.00087 0.00001 0.00089 3.14109 D35 3.13429 -0.00001 0.00119 -0.00028 0.00088 3.13517 D36 -0.00393 0.00000 0.00115 -0.00014 0.00100 -0.00293 D37 0.89435 0.00002 -0.01858 0.00157 -0.01690 0.87746 D38 -1.05634 -0.00007 -0.01553 0.00113 -0.01406 -1.07040 D39 0.77539 0.00015 0.05070 0.00367 0.05424 0.82963 D40 -1.38328 0.00013 0.05294 0.00382 0.05684 -1.32645 D41 2.89073 0.00016 0.05135 0.00358 0.05484 2.94557 D42 0.85366 0.00005 -0.02235 -0.00561 -0.02803 0.82564 D43 -1.26026 0.00000 -0.02230 -0.00688 -0.02918 -1.28944 D44 3.02110 0.00004 -0.01965 -0.00615 -0.02585 2.99525 D45 -1.12812 -0.00007 -0.01781 -0.00674 -0.02455 -1.15267 D46 3.04114 -0.00012 -0.01776 -0.00801 -0.02570 3.01544 D47 1.03932 -0.00009 -0.01511 -0.00728 -0.02237 1.01695 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.111614 0.001800 NO RMS Displacement 0.026526 0.001200 NO Predicted change in Energy=-1.292251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276651 2.056467 -3.934659 2 6 0 -3.440256 0.940277 -3.117562 3 6 0 -3.082156 0.984750 -1.755350 4 6 0 -2.552356 2.171866 -1.223701 5 6 0 -2.390543 3.292995 -2.057828 6 6 0 -2.750890 3.240284 -3.402434 7 1 0 -3.555149 2.009324 -4.986171 8 1 0 -3.847586 0.021756 -3.536875 9 1 0 -1.976057 4.213875 -1.648104 10 1 0 -2.621767 4.113883 -4.038468 11 8 0 -2.486838 1.256886 1.070147 12 16 0 -2.236424 -0.327145 0.536818 13 8 0 -0.857668 -0.480333 0.069107 14 6 0 -2.095857 2.320640 0.203055 15 1 0 -0.988587 2.407645 0.249378 16 1 0 -2.556219 3.204956 0.693722 17 6 0 -3.311268 -0.236477 -0.931856 18 1 0 -4.363285 -0.253647 -0.576676 19 1 0 -3.175278 -1.156302 -1.532866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392944 0.000000 3 C 2.436348 1.409196 0.000000 4 C 2.808419 2.427321 1.404487 0.000000 5 C 2.415922 2.785716 2.428542 1.406728 0.000000 6 C 1.400397 2.417935 2.812483 2.434711 1.393052 7 H 1.088789 2.155866 3.422232 3.897203 3.402838 8 H 2.150406 1.088771 2.164964 3.413410 3.874475 9 H 3.402100 3.875516 3.414997 2.163803 1.089813 10 H 2.161622 3.404374 3.900776 3.420404 2.156445 11 O 5.129446 4.306525 2.900327 2.470469 3.733530 12 S 5.172793 4.050934 2.773151 3.073157 4.456608 13 O 5.321369 4.340824 3.228538 3.402569 4.594732 14 C 4.311002 3.839181 2.567633 1.505376 2.478691 15 H 4.781708 4.415896 3.229024 2.161232 2.841219 16 H 4.822858 4.520639 3.347220 2.178026 2.757939 17 C 3.778308 2.485699 1.490648 2.541896 3.817423 18 H 4.218228 2.955257 2.136397 3.095354 4.320207 19 H 4.012576 2.641424 2.154594 3.400047 4.548367 6 7 8 9 10 6 C 0.000000 7 H 2.161092 0.000000 8 H 3.402902 2.477176 0.000000 9 H 2.150795 4.300728 4.964266 0.000000 10 H 1.088295 2.489681 4.301131 2.478059 0.000000 11 O 4.899753 6.195679 4.960024 4.048898 5.854792 12 S 5.339376 6.140157 4.394605 5.046042 6.387837 13 O 5.429446 6.247449 4.711137 5.122031 6.410229 14 C 3.778143 5.399492 4.726574 2.650563 4.634956 15 H 4.139412 5.844388 5.310561 2.799644 4.895319 16 H 4.100932 5.889701 5.449619 2.615083 4.819135 17 C 4.301819 4.641181 2.672161 4.701216 5.389998 18 H 4.774127 5.021729 3.017378 5.177410 5.838853 19 H 4.796391 4.700085 2.419891 5.503655 5.861678 11 12 13 14 15 11 O 0.000000 12 S 1.690059 0.000000 13 O 2.583449 1.463964 0.000000 14 C 1.426986 2.672437 3.065371 0.000000 15 H 2.059773 3.019735 2.896559 1.111648 0.000000 16 H 1.985318 3.550017 4.105676 1.111171 1.814005 17 C 2.630178 1.822228 2.661118 3.050262 3.712350 18 H 2.918011 2.401834 3.571802 3.517977 4.376463 19 H 3.615675 2.419203 2.897338 4.033324 4.545298 16 17 18 19 16 H 0.000000 17 C 3.880214 0.000000 18 H 4.103819 1.110489 0.000000 19 H 4.935737 1.107152 1.772130 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 -2.950271 -0.861764 -0.134246 2 6 0 -1.712655 -1.443375 0.130943 3 6 0 -0.554912 -0.649937 0.257126 4 6 0 -0.658445 0.742966 0.109868 5 6 0 -1.912970 1.320000 -0.158617 6 6 0 -3.052381 0.527486 -0.278020 7 1 0 -3.837411 -1.485443 -0.231544 8 1 0 -1.638475 -2.524147 0.239813 9 1 0 -1.994747 2.400272 -0.277013 10 1 0 -4.017966 0.984669 -0.485419 11 8 0 1.718087 1.100742 0.681976 12 16 0 2.197786 -0.389288 0.044795 13 8 0 2.186442 -0.329424 -1.417900 14 6 0 0.515445 1.682709 0.180723 15 1 0 0.735220 2.105871 -0.823465 16 1 0 0.338108 2.511359 0.899467 17 6 0 0.731461 -1.334824 0.570504 18 1 0 0.811650 -1.492163 1.666862 19 1 0 0.771172 -2.341918 0.112280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1373783 0.7405166 0.6188763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2669282979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002590 0.001511 -0.000448 Ang= -0.35 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) = -0.779983591237E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 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 0.000050685 0.000224501 -0.000026650 2 6 -0.000034131 -0.000062223 0.000324723 3 6 -0.000155203 -0.000333368 -0.000209755 4 6 0.000211052 0.000177181 -0.000172285 5 6 0.000029859 -0.000061573 0.000289460 6 6 -0.000098274 -0.000094599 -0.000284198 7 1 -0.000006720 -0.000053552 0.000004071 8 1 0.000008853 -0.000005708 -0.000027883 9 1 0.000019747 0.000032705 -0.000052909 10 1 0.000004989 0.000022736 0.000042888 11 8 0.000185305 -0.000738389 -0.000140394 12 16 0.000187581 0.000701816 0.000155890 13 8 -0.000085842 -0.000080332 0.000179697 14 6 -0.000327103 -0.000044283 -0.000030519 15 1 0.000131919 -0.000023149 0.000061758 16 1 0.000007146 -0.000029594 -0.000014461 17 6 -0.000668203 0.000474366 0.000099597 18 1 0.000304414 -0.000007396 -0.000064826 19 1 0.000233929 -0.000099140 -0.000134203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738389 RMS 0.000223152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734234 RMS 0.000111420 Search for a local minimum. Step number 18 out of a maximum of 111 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 14 15 16 17 18 DE= -1.74D-05 DEPred=-1.29D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.8591D+00 5.8096D-01 Trust test= 1.35D+00 RLast= 1.94D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00687 0.01501 0.01618 0.01656 Eigenvalues --- 0.02072 0.02096 0.02110 0.02118 0.02119 Eigenvalues --- 0.02140 0.04351 0.05467 0.05490 0.06785 Eigenvalues --- 0.07200 0.10293 0.11151 0.11607 0.12024 Eigenvalues --- 0.13638 0.15170 0.16001 0.16008 0.16025 Eigenvalues --- 0.20021 0.21487 0.21997 0.22566 0.23318 Eigenvalues --- 0.24507 0.24970 0.29571 0.32224 0.32696 Eigenvalues --- 0.32957 0.33462 0.33825 0.34873 0.34913 Eigenvalues --- 0.35010 0.35021 0.35596 0.39010 0.41539 Eigenvalues --- 0.43288 0.44440 0.45724 0.46023 0.48406 Eigenvalues --- 0.89909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.26844569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50266 -1.10637 0.89174 -0.28803 Iteration 1 RMS(Cart)= 0.00268964 RMS(Int)= 0.00011099 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00011072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00013 0.00019 0.00050 0.00065 2.63293 R2 2.64637 -0.00008 -0.00027 -0.00046 -0.00079 2.64558 R3 2.05751 0.00000 -0.00001 0.00003 0.00003 2.05754 R4 2.66300 -0.00022 0.00003 -0.00099 -0.00095 2.66205 R5 2.05748 0.00001 0.00005 -0.00004 0.00001 2.05749 R6 2.65410 0.00005 0.00028 0.00062 0.00098 2.65507 R7 2.81692 -0.00023 0.00019 -0.00076 -0.00064 2.81627 R8 2.65833 -0.00006 -0.00043 -0.00018 -0.00058 2.65775 R9 2.84475 0.00007 -0.00057 0.00056 0.00009 2.84484 R10 2.63249 0.00021 0.00004 0.00084 0.00086 2.63334 R11 2.05945 0.00002 -0.00007 0.00014 0.00008 2.05953 R12 2.05658 -0.00001 -0.00006 0.00006 0.00000 2.05658 R13 3.19375 -0.00073 -0.00151 -0.00196 -0.00350 3.19025 R14 2.69661 0.00004 0.00017 0.00044 0.00069 2.69730 R15 2.76649 -0.00013 -0.00019 0.00008 -0.00011 2.76638 R16 3.44351 0.00018 0.00035 0.00084 0.00111 3.44462 R17 2.10071 0.00013 0.00012 0.00004 0.00016 2.10087 R18 2.09981 -0.00003 -0.00023 0.00015 -0.00007 2.09974 R19 2.09852 -0.00031 -0.00037 -0.00038 -0.00076 2.09777 R20 2.09221 0.00018 0.00020 0.00018 0.00038 2.09259 A1 2.09272 0.00001 0.00002 0.00001 0.00001 2.09273 A2 2.09645 -0.00006 -0.00014 -0.00052 -0.00065 2.09579 A3 2.09402 0.00005 0.00012 0.00051 0.00064 2.09466 A4 2.10820 0.00001 -0.00007 0.00022 0.00020 2.10840 A5 2.08753 -0.00003 -0.00015 -0.00035 -0.00052 2.08701 A6 2.08746 0.00002 0.00021 0.00013 0.00032 2.08778 A7 2.08111 0.00003 -0.00013 0.00006 -0.00007 2.08103 A8 2.05908 0.00007 0.00061 -0.00045 -0.00004 2.05903 A9 2.14281 -0.00010 -0.00046 0.00037 0.00012 2.14293 A10 2.08583 0.00002 0.00011 -0.00016 -0.00014 2.08569 A11 2.16119 -0.00016 -0.00020 -0.00035 -0.00016 2.16104 A12 2.03571 0.00014 0.00011 0.00054 0.00035 2.03606 A13 2.10880 -0.00005 -0.00001 0.00004 0.00011 2.10891 A14 2.08778 0.00008 0.00017 0.00048 0.00061 2.08838 A15 2.08660 -0.00004 -0.00016 -0.00051 -0.00071 2.08589 A16 2.08971 -0.00003 0.00007 -0.00017 -0.00011 2.08960 A17 2.09556 0.00006 0.00015 0.00052 0.00067 2.09623 A18 2.09791 -0.00003 -0.00021 -0.00035 -0.00056 2.09735 A19 2.05594 0.00003 0.00146 0.00167 0.00363 2.05957 A20 1.91605 0.00005 0.00085 0.00099 0.00180 1.91785 A21 1.69140 -0.00007 0.00059 0.00072 0.00153 1.69293 A22 1.87888 0.00020 0.00016 -0.00063 -0.00040 1.87847 A23 2.00330 0.00012 0.00075 0.00029 0.00160 2.00490 A24 1.92760 0.00006 0.00031 0.00016 0.00036 1.92796 A25 1.95145 -0.00006 -0.00067 0.00057 -0.00024 1.95121 A26 1.88172 -0.00013 -0.00075 -0.00106 -0.00196 1.87975 A27 1.78383 -0.00001 0.00027 -0.00003 0.00003 1.78386 A28 1.90920 0.00000 0.00005 0.00001 0.00010 1.90930 A29 1.97725 0.00014 -0.00027 0.00069 0.00055 1.97780 A30 1.91237 0.00003 0.00077 0.00021 0.00095 1.91332 A31 1.94108 -0.00012 0.00012 -0.00097 -0.00089 1.94019 A32 1.87574 -0.00007 -0.00023 0.00028 0.00004 1.87578 A33 1.90047 -0.00007 -0.00082 -0.00033 -0.00122 1.89925 A34 1.85161 0.00009 0.00045 0.00013 0.00059 1.85220 D1 -0.00027 0.00000 -0.00009 0.00031 0.00022 -0.00005 D2 -3.13944 0.00000 0.00058 -0.00044 0.00014 -3.13930 D3 3.13947 0.00000 0.00000 -0.00006 -0.00007 3.13940 D4 0.00030 0.00000 0.00066 -0.00081 -0.00015 0.00015 D5 0.00329 0.00000 0.00034 -0.00051 -0.00018 0.00311 D6 3.14140 0.00001 0.00028 0.00000 0.00028 -3.14151 D7 -3.13645 0.00001 0.00026 -0.00014 0.00011 -3.13634 D8 0.00165 0.00001 0.00020 0.00037 0.00057 0.00222 D9 -0.00206 -0.00001 -0.00030 0.00017 -0.00011 -0.00217 D10 3.11891 -0.00001 0.00109 -0.00075 0.00036 3.11927 D11 3.13711 -0.00001 -0.00096 0.00092 -0.00003 3.13708 D12 -0.02511 -0.00002 0.00043 0.00000 0.00043 -0.02468 D13 0.00137 0.00001 0.00043 -0.00045 -0.00004 0.00133 D14 -3.10665 -0.00003 -0.00072 -0.00164 -0.00238 -3.10903 D15 -3.11856 0.00001 -0.00102 0.00053 -0.00053 -3.11909 D16 0.05661 -0.00002 -0.00217 -0.00067 -0.00287 0.05374 D17 2.72546 0.00001 -0.00237 0.00248 0.00005 2.72551 D18 -1.46342 0.00003 -0.00230 0.00344 0.00114 -1.46228 D19 0.57809 0.00010 -0.00118 0.00314 0.00192 0.58001 D20 -0.43754 0.00001 -0.00094 0.00152 0.00053 -0.43701 D21 1.65677 0.00003 -0.00087 0.00248 0.00162 1.65839 D22 -2.58491 0.00009 0.00024 0.00218 0.00240 -2.58251 D23 0.00165 -0.00001 -0.00018 0.00025 0.00008 0.00173 D24 -3.13752 0.00000 -0.00008 -0.00021 -0.00029 -3.13780 D25 3.11204 0.00002 0.00087 0.00134 0.00225 3.11429 D26 -0.02713 0.00003 0.00097 0.00089 0.00188 -0.02525 D27 -0.21565 0.00007 0.00674 0.00143 0.00811 -0.20753 D28 1.91575 0.00004 0.00655 0.00036 0.00697 1.92272 D29 -2.23711 0.00004 0.00638 0.00087 0.00718 -2.22994 D30 2.95864 0.00003 0.00562 0.00028 0.00584 2.96448 D31 -1.19315 0.00000 0.00543 -0.00079 0.00469 -1.18845 D32 0.93717 0.00000 0.00526 -0.00028 0.00490 0.94207 D33 -0.00400 0.00000 -0.00021 0.00023 0.00003 -0.00397 D34 3.14109 0.00000 -0.00015 -0.00028 -0.00043 3.14066 D35 3.13517 0.00000 -0.00031 0.00069 0.00040 3.13557 D36 -0.00293 -0.00001 -0.00025 0.00018 -0.00007 -0.00299 D37 0.87746 0.00021 0.00484 0.00272 0.00749 0.88494 D38 -1.07040 0.00001 0.00414 0.00283 0.00677 -1.06363 D39 0.82963 0.00008 -0.00733 -0.00224 -0.00948 0.82014 D40 -1.32645 0.00002 -0.00766 -0.00183 -0.00955 -1.33599 D41 2.94557 0.00007 -0.00756 -0.00141 -0.00891 2.93666 D42 0.82564 0.00010 0.00028 -0.00233 -0.00200 0.82364 D43 -1.28944 0.00002 -0.00036 -0.00322 -0.00357 -1.29301 D44 2.99525 -0.00001 -0.00035 -0.00335 -0.00368 2.99158 D45 -1.15267 0.00002 -0.00093 -0.00351 -0.00445 -1.15711 D46 3.01544 -0.00006 -0.00158 -0.00441 -0.00602 3.00943 D47 1.01695 -0.00009 -0.00157 -0.00454 -0.00612 1.01083 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.013504 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-1.992069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277038 2.056760 -3.934658 2 6 0 -3.440944 0.940674 -3.116893 3 6 0 -3.082384 0.985123 -1.755322 4 6 0 -2.551309 2.172431 -1.224007 5 6 0 -2.389112 3.292872 -2.058470 6 6 0 -2.750248 3.240031 -3.403330 7 1 0 -3.556205 2.008717 -4.985966 8 1 0 -3.849121 0.022514 -3.536187 9 1 0 -1.974092 4.214031 -1.649805 10 1 0 -2.620897 4.113782 -4.039106 11 8 0 -2.481197 1.255322 1.070589 12 16 0 -2.236178 -0.327532 0.537123 13 8 0 -0.858463 -0.487479 0.068781 14 6 0 -2.096876 2.321898 0.203384 15 1 0 -0.990027 2.414364 0.251244 16 1 0 -2.562348 3.203290 0.694403 17 6 0 -3.311465 -0.235734 -0.931887 18 1 0 -4.363098 -0.254092 -0.576880 19 1 0 -3.173833 -1.155269 -1.533336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393289 0.000000 3 C 2.436351 1.408694 0.000000 4 C 2.808504 2.427282 1.405004 0.000000 5 C 2.415878 2.785578 2.428627 1.406423 0.000000 6 C 1.399981 2.417881 2.812624 2.434912 1.393506 7 H 1.088802 2.155791 3.421888 3.897301 3.403145 8 H 2.150399 1.088775 2.164713 3.413596 3.874340 9 H 3.401770 3.875419 3.415449 2.163935 1.089855 10 H 2.161659 3.404639 3.900916 3.420303 2.156510 11 O 5.131098 4.307566 2.901759 2.472079 3.735117 12 S 5.173497 4.051129 2.773884 3.074199 4.457333 13 O 5.324489 4.342505 3.231367 3.407660 4.599906 14 C 4.311204 3.839081 2.568020 1.505422 2.478745 15 H 4.783313 4.418496 3.232181 2.161596 2.839717 16 H 4.822190 4.518555 3.345422 2.177863 2.759772 17 C 3.778009 2.484945 1.490307 2.542131 3.817195 18 H 4.218322 2.954573 2.136494 3.096670 4.321189 19 H 4.011750 2.640451 2.153815 3.399531 4.547253 6 7 8 9 10 6 C 0.000000 7 H 2.161120 0.000000 8 H 3.402585 2.476421 0.000000 9 H 2.150800 4.300751 4.964170 0.000000 10 H 1.088294 2.490510 4.301154 2.477330 0.000000 11 O 4.901776 6.197185 4.961191 4.051131 5.856560 12 S 5.340313 6.140443 4.394994 5.047488 6.388673 13 O 5.434034 6.249742 4.711679 5.128583 6.415022 14 C 3.778657 5.399730 4.726724 2.651330 4.635102 15 H 4.139567 5.846212 5.314132 2.796636 4.894371 16 H 4.102203 5.889087 5.447110 2.619724 4.820636 17 C 4.301620 4.640368 2.671731 4.701529 5.389803 18 H 4.774829 5.021098 3.016319 5.179058 5.839571 19 H 4.795306 4.698689 2.419628 5.502938 5.860676 11 12 13 14 15 11 O 0.000000 12 S 1.688208 0.000000 13 O 2.583454 1.463907 0.000000 14 C 1.427352 2.673999 3.073171 0.000000 15 H 2.058711 3.025329 2.910549 1.111734 0.000000 16 H 1.985619 3.549342 4.112955 1.111132 1.814107 17 C 2.631064 1.822816 2.661189 3.050500 3.716435 18 H 2.921307 2.402121 3.571248 3.518565 4.379960 19 H 3.615400 2.418914 2.893727 4.033203 4.549287 16 17 18 19 16 H 0.000000 17 C 3.877225 0.000000 18 H 4.100286 1.110090 0.000000 19 H 4.932927 1.107352 1.772365 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 -2.950514 -0.862637 -0.133916 2 6 0 -1.712284 -1.443329 0.132238 3 6 0 -0.555337 -0.649541 0.257905 4 6 0 -0.659560 0.743662 0.109048 5 6 0 -1.914088 1.319469 -0.160455 6 6 0 -3.053416 0.525962 -0.279351 7 1 0 -3.836836 -1.487575 -0.230747 8 1 0 -1.638013 -2.523988 0.242206 9 1 0 -1.997214 2.399562 -0.279915 10 1 0 -4.018976 0.982991 -0.487203 11 8 0 1.719385 1.102572 0.677359 12 16 0 2.198037 -0.388078 0.045774 13 8 0 2.189996 -0.334731 -1.417139 14 6 0 0.513608 1.684202 0.182241 15 1 0 0.731647 2.112368 -0.820299 16 1 0 0.336536 2.509159 0.905224 17 6 0 0.731014 -1.333505 0.571767 18 1 0 0.811573 -1.491525 1.667596 19 1 0 0.771114 -2.340162 0.112135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1371459 0.7400748 0.6184350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2247289886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000564 0.000088 -0.000117 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) = -0.780032320121E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9977 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 0.000017264 0.000030686 -0.000044902 2 6 -0.000069759 0.000024215 0.000032000 3 6 0.000038500 0.000016380 0.000028758 4 6 0.000000717 -0.000078104 -0.000055921 5 6 0.000002314 -0.000012675 0.000116603 6 6 -0.000018552 0.000011842 -0.000024746 7 1 -0.000006513 -0.000012242 0.000003106 8 1 0.000001873 -0.000022179 -0.000024067 9 1 0.000024938 -0.000011472 -0.000023638 10 1 0.000008405 -0.000002744 0.000018726 11 8 -0.000005241 -0.000197194 -0.000167951 12 16 0.000210052 0.000358394 -0.000035048 13 8 -0.000107133 -0.000044471 0.000131876 14 6 -0.000136781 -0.000222557 -0.000032055 15 1 0.000089080 0.000021487 0.000006194 16 1 -0.000010197 -0.000037921 -0.000011320 17 6 -0.000385951 0.000268398 0.000197690 18 1 0.000183663 0.000004625 -0.000031768 19 1 0.000163321 -0.000094468 -0.000083538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385951 RMS 0.000113010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372589 RMS 0.000067120 Search for a local minimum. Step number 19 out of a maximum of 111 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 14 15 16 17 18 19 DE= -4.87D-06 DEPred=-1.99D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.8591D+00 8.5989D-02 Trust test= 2.45D+00 RLast= 2.87D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00506 0.01527 0.01580 0.01662 Eigenvalues --- 0.02066 0.02099 0.02112 0.02118 0.02122 Eigenvalues --- 0.02140 0.04354 0.05427 0.05485 0.06780 Eigenvalues --- 0.07197 0.10227 0.11144 0.11988 0.12089 Eigenvalues --- 0.14216 0.14830 0.15992 0.16002 0.16010 Eigenvalues --- 0.19193 0.20769 0.21996 0.22337 0.23512 Eigenvalues --- 0.23913 0.24606 0.27050 0.31860 0.32585 Eigenvalues --- 0.32748 0.32985 0.33538 0.34894 0.34900 Eigenvalues --- 0.35006 0.35016 0.35748 0.38765 0.40772 Eigenvalues --- 0.42230 0.44271 0.45523 0.46129 0.46955 Eigenvalues --- 0.89796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.07486879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22967 0.48237 -1.30297 0.80969 -0.21877 Iteration 1 RMS(Cart)= 0.00645216 RMS(Int)= 0.00011482 Iteration 2 RMS(Cart)= 0.00002984 RMS(Int)= 0.00011224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00004 0.00069 -0.00003 0.00062 2.63356 R2 2.64558 0.00002 -0.00073 0.00018 -0.00060 2.64498 R3 2.05754 0.00000 0.00000 0.00000 -0.00001 2.05753 R4 2.66205 0.00003 -0.00044 -0.00018 -0.00061 2.66144 R5 2.05749 0.00003 0.00008 0.00000 0.00008 2.05757 R6 2.65507 -0.00018 0.00075 -0.00042 0.00040 2.65548 R7 2.81627 -0.00007 0.00039 -0.00062 -0.00031 2.81597 R8 2.65775 -0.00006 -0.00096 0.00029 -0.00064 2.65711 R9 2.84484 -0.00010 -0.00073 0.00059 -0.00004 2.84480 R10 2.63334 0.00002 0.00055 0.00017 0.00071 2.63405 R11 2.05953 -0.00001 -0.00001 0.00003 0.00003 2.05955 R12 2.05658 -0.00001 -0.00008 0.00003 -0.00005 2.05653 R13 3.19025 -0.00037 -0.00269 0.00036 -0.00236 3.18789 R14 2.69730 -0.00017 0.00007 -0.00042 -0.00027 2.69704 R15 2.76638 -0.00014 0.00002 -0.00007 -0.00006 2.76633 R16 3.44462 0.00002 0.00078 -0.00016 0.00053 3.44515 R17 2.10087 0.00009 0.00019 0.00039 0.00058 2.10145 R18 2.09974 -0.00003 -0.00029 0.00017 -0.00012 2.09961 R19 2.09777 -0.00018 -0.00052 -0.00034 -0.00085 2.09691 R20 2.09259 0.00014 0.00043 0.00038 0.00081 2.09340 A1 2.09273 -0.00002 0.00002 -0.00003 -0.00003 2.09270 A2 2.09579 0.00000 -0.00058 -0.00002 -0.00058 2.09521 A3 2.09466 0.00003 0.00055 0.00004 0.00061 2.09527 A4 2.10840 -0.00002 0.00006 0.00004 0.00015 2.10855 A5 2.08701 0.00000 -0.00060 0.00007 -0.00055 2.08645 A6 2.08778 0.00002 0.00053 -0.00010 0.00040 2.08818 A7 2.08103 0.00001 -0.00032 0.00014 -0.00019 2.08084 A8 2.05903 0.00010 0.00038 -0.00038 -0.00020 2.05883 A9 2.14293 -0.00011 -0.00005 0.00022 0.00039 2.14332 A10 2.08569 0.00006 0.00024 0.00004 0.00019 2.08589 A11 2.16104 -0.00003 -0.00081 -0.00012 -0.00053 2.16051 A12 2.03606 -0.00003 0.00058 0.00007 0.00035 2.03641 A13 2.10891 -0.00002 0.00002 -0.00013 -0.00003 2.10888 A14 2.08838 0.00002 0.00056 0.00008 0.00060 2.08899 A15 2.08589 -0.00001 -0.00058 0.00004 -0.00057 2.08532 A16 2.08960 -0.00001 -0.00003 -0.00006 -0.00009 2.08951 A17 2.09623 0.00002 0.00063 0.00000 0.00064 2.09687 A18 2.09735 -0.00001 -0.00060 0.00006 -0.00054 2.09681 A19 2.05957 -0.00003 0.00061 -0.00143 -0.00035 2.05922 A20 1.91785 0.00004 0.00105 -0.00098 0.00002 1.91787 A21 1.69293 -0.00007 0.00068 0.00047 0.00137 1.69430 A22 1.87847 0.00015 -0.00029 0.00061 0.00038 1.87885 A23 2.00490 0.00009 -0.00029 -0.00073 -0.00044 2.00446 A24 1.92796 0.00002 0.00016 0.00017 0.00021 1.92816 A25 1.95121 -0.00007 0.00005 0.00012 0.00002 1.95123 A26 1.87975 -0.00003 -0.00037 0.00105 0.00052 1.88027 A27 1.78386 -0.00004 0.00031 -0.00029 -0.00018 1.78368 A28 1.90930 0.00001 0.00014 -0.00031 -0.00013 1.90917 A29 1.97780 0.00007 0.00087 0.00159 0.00260 1.98041 A30 1.91332 0.00002 0.00069 -0.00036 0.00029 1.91361 A31 1.94019 -0.00006 -0.00035 -0.00127 -0.00165 1.93854 A32 1.87578 -0.00004 -0.00031 0.00008 -0.00024 1.87554 A33 1.89925 -0.00006 -0.00127 -0.00067 -0.00201 1.89724 A34 1.85220 0.00006 0.00032 0.00062 0.00095 1.85316 D1 -0.00005 0.00000 -0.00030 0.00028 -0.00003 -0.00008 D2 -3.13930 0.00001 0.00032 0.00004 0.00037 -3.13893 D3 3.13940 0.00000 -0.00027 -0.00001 -0.00029 3.13910 D4 0.00015 0.00001 0.00035 -0.00025 0.00010 0.00026 D5 0.00311 0.00000 0.00055 -0.00084 -0.00030 0.00281 D6 -3.14151 0.00000 0.00053 -0.00066 -0.00013 3.14155 D7 -3.13634 0.00000 0.00052 -0.00055 -0.00003 -3.13637 D8 0.00222 0.00000 0.00050 -0.00036 0.00014 0.00237 D9 -0.00217 0.00001 -0.00039 0.00100 0.00063 -0.00154 D10 3.11927 0.00001 0.00049 -0.00009 0.00042 3.11968 D11 3.13708 0.00000 -0.00102 0.00124 0.00023 3.13730 D12 -0.02468 -0.00001 -0.00013 0.00015 0.00002 -0.02466 D13 0.00133 -0.00001 0.00084 -0.00171 -0.00090 0.00043 D14 -3.10903 -0.00002 -0.00026 -0.00115 -0.00144 -3.11047 D15 -3.11909 -0.00001 -0.00008 -0.00056 -0.00067 -3.11976 D16 0.05374 -0.00002 -0.00118 0.00000 -0.00121 0.05253 D17 2.72551 0.00000 0.00348 0.00680 0.01021 2.73572 D18 -1.46228 0.00001 0.00414 0.00771 0.01184 -1.45044 D19 0.58001 0.00007 0.00477 0.00748 0.01220 0.59221 D20 -0.43701 0.00000 0.00438 0.00567 0.00999 -0.42702 D21 1.65839 0.00001 0.00504 0.00657 0.01161 1.67000 D22 -2.58251 0.00007 0.00567 0.00634 0.01198 -2.57053 D23 0.00173 0.00000 -0.00060 0.00117 0.00058 0.00231 D24 -3.13780 0.00001 -0.00055 0.00137 0.00081 -3.13699 D25 3.11429 0.00001 0.00038 0.00065 0.00107 3.11536 D26 -0.02525 0.00003 0.00043 0.00084 0.00130 -0.02395 D27 -0.20753 -0.00001 -0.00104 -0.00680 -0.00788 -0.21542 D28 1.92272 0.00004 -0.00160 -0.00583 -0.00736 1.91536 D29 -2.22994 0.00003 -0.00126 -0.00603 -0.00736 -2.23730 D30 2.96448 -0.00002 -0.00210 -0.00626 -0.00841 2.95607 D31 -1.18845 0.00003 -0.00266 -0.00528 -0.00788 -1.19634 D32 0.94207 0.00001 -0.00232 -0.00548 -0.00789 0.93419 D33 -0.00397 0.00000 -0.00010 0.00012 0.00002 -0.00394 D34 3.14066 0.00000 -0.00008 -0.00007 -0.00015 3.14050 D35 3.13557 -0.00001 -0.00014 -0.00008 -0.00020 3.13537 D36 -0.00299 -0.00001 -0.00012 -0.00026 -0.00038 -0.00337 D37 0.88494 0.00011 0.00255 -0.00035 0.00214 0.88708 D38 -1.06363 -0.00003 0.00227 -0.00095 0.00112 -1.06251 D39 0.82014 0.00010 0.00066 0.00662 0.00738 0.82752 D40 -1.33599 0.00003 0.00096 0.00610 0.00702 -1.32898 D41 2.93666 0.00005 0.00080 0.00618 0.00704 2.94370 D42 0.82364 0.00007 -0.00431 -0.00461 -0.00889 0.81475 D43 -1.29301 0.00002 -0.00551 -0.00521 -0.01073 -1.30374 D44 2.99158 0.00000 -0.00509 -0.00564 -0.01071 2.98087 D45 -1.15711 0.00001 -0.00565 -0.00390 -0.00956 -1.16667 D46 3.00943 -0.00004 -0.00686 -0.00451 -0.01140 2.99802 D47 1.01083 -0.00006 -0.00643 -0.00493 -0.01138 0.99944 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.032734 0.001800 NO RMS Displacement 0.006453 0.001200 NO Predicted change in Energy=-2.660312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280654 2.058721 -3.934516 2 6 0 -3.442835 0.941886 -3.116866 3 6 0 -3.081445 0.985307 -1.756343 4 6 0 -2.549822 2.172734 -1.225276 5 6 0 -2.389073 3.293403 -2.059142 6 6 0 -2.752828 3.241392 -3.403715 7 1 0 -3.562040 2.010622 -4.985226 8 1 0 -3.851660 0.024102 -3.536457 9 1 0 -1.973024 4.214485 -1.651312 10 1 0 -2.624478 4.115829 -4.038706 11 8 0 -2.486733 1.258903 1.070309 12 16 0 -2.243685 -0.325131 0.543434 13 8 0 -0.863062 -0.491461 0.086103 14 6 0 -2.094173 2.321228 0.201809 15 1 0 -0.986402 2.405995 0.249643 16 1 0 -2.553312 3.206599 0.691485 17 6 0 -3.308416 -0.236331 -0.933775 18 1 0 -4.362088 -0.261885 -0.586761 19 1 0 -3.159106 -1.154698 -1.535013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393619 0.000000 3 C 2.436461 1.408372 0.000000 4 C 2.808397 2.427049 1.405218 0.000000 5 C 2.415861 2.785466 2.428657 1.406084 0.000000 6 C 1.399664 2.417875 2.812782 2.434920 1.393879 7 H 1.088799 2.155731 3.421685 3.897190 3.403431 8 H 2.150389 1.088818 2.164706 3.413643 3.874268 9 H 3.401504 3.875318 3.415731 2.164012 1.089869 10 H 2.161739 3.404909 3.901047 3.420026 2.156496 11 O 5.130136 4.306630 2.901465 2.471594 3.733924 12 S 5.177846 4.054761 2.776340 3.075936 4.459633 13 O 5.339809 4.355309 3.239857 3.415086 4.610421 14 C 4.311129 3.838629 2.567830 1.505403 2.478707 15 H 4.784494 4.417133 3.229790 2.161962 2.843496 16 H 4.821466 4.519260 3.347376 2.177811 2.756893 17 C 3.777894 2.484381 1.490145 2.542446 3.817154 18 H 4.214519 2.948817 2.136224 3.101512 4.324438 19 H 4.012287 2.641671 2.152821 3.396906 4.544586 6 7 8 9 10 6 C 0.000000 7 H 2.161202 0.000000 8 H 3.402353 2.475697 0.000000 9 H 2.150795 4.300809 4.964107 0.000000 10 H 1.088268 2.491349 4.301216 2.476645 0.000000 11 O 4.900812 6.196037 4.960852 4.050504 5.855171 12 S 5.344090 6.144907 4.399211 5.049582 6.392428 13 O 5.448324 6.266042 4.724454 5.137758 6.429911 14 C 3.778933 5.399671 4.726540 2.652010 4.635060 15 H 4.143088 5.847571 5.312032 2.803157 4.898649 16 H 4.100205 5.888373 5.448806 2.615582 4.817309 17 C 4.301609 4.639761 2.671497 4.701903 5.389774 18 H 4.774714 5.015063 3.007163 5.184475 5.839485 19 H 4.794029 4.699529 2.423835 5.499858 5.859416 11 12 13 14 15 11 O 0.000000 12 S 1.686959 0.000000 13 O 2.582390 1.463877 0.000000 14 C 1.427211 2.672504 3.072498 0.000000 15 H 2.059200 3.020947 2.904688 1.112039 0.000000 16 H 1.985311 3.548366 4.110849 1.111068 1.814220 17 C 2.631965 1.823097 2.661765 3.050417 3.711350 18 H 2.928418 2.401868 3.570522 3.526720 4.383197 19 H 3.614589 2.417875 2.887857 4.028982 4.536979 16 17 18 19 16 H 0.000000 17 C 3.881420 0.000000 18 H 4.115333 1.109638 0.000000 19 H 4.934085 1.107781 1.772981 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 -2.953447 -0.861818 -0.132569 2 6 0 -1.714573 -1.443435 0.130276 3 6 0 -0.557027 -0.650687 0.253346 4 6 0 -0.661069 0.742911 0.106048 5 6 0 -1.915512 1.319535 -0.160316 6 6 0 -3.055904 0.526588 -0.277103 7 1 0 -3.839953 -1.486770 -0.227578 8 1 0 -1.641144 -2.524304 0.239151 9 1 0 -1.998805 2.399675 -0.279369 10 1 0 -4.021384 0.984858 -0.482444 11 8 0 1.715868 1.101350 0.680912 12 16 0 2.199316 -0.386920 0.050704 13 8 0 2.203505 -0.330547 -1.412081 14 6 0 0.512953 1.682403 0.178614 15 1 0 0.734920 2.105897 -0.825385 16 1 0 0.334585 2.510875 0.897148 17 6 0 0.729450 -1.335931 0.563105 18 1 0 0.807564 -1.505978 1.656850 19 1 0 0.770945 -2.337362 0.091308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1414904 0.7388109 0.6173358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1818268702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000623 0.000506 -0.000086 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780061639616E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9977 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 -0.000018713 -0.000158316 -0.000002749 2 6 -0.000063056 0.000089010 -0.000209997 3 6 0.000091160 0.000197714 0.000187148 4 6 -0.000018928 -0.000182077 0.000037371 5 6 -0.000012663 0.000066940 -0.000129843 6 6 0.000054295 0.000087241 0.000174855 7 1 -0.000006454 0.000027643 0.000000461 8 1 -0.000002928 -0.000015527 0.000007618 9 1 0.000005644 -0.000030922 0.000011754 10 1 -0.000000305 -0.000016587 -0.000015514 11 8 -0.000079550 0.000102559 -0.000020358 12 16 0.000096861 -0.000035931 -0.000047433 13 8 -0.000077566 -0.000015920 0.000009925 14 6 0.000053065 -0.000053513 -0.000073255 15 1 -0.000047026 0.000009587 -0.000009800 16 1 -0.000011134 0.000003600 0.000003556 17 6 -0.000033714 -0.000030404 0.000082100 18 1 0.000021952 -0.000009472 0.000016959 19 1 0.000049059 -0.000035627 -0.000022800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209997 RMS 0.000075874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172049 RMS 0.000037408 Search for a local minimum. Step number 20 out of a maximum of 111 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 14 16 17 18 19 20 DE= -2.93D-06 DEPred=-2.66D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.8591D+00 1.3403D-01 Trust test= 1.10D+00 RLast= 4.47D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00418 0.01461 0.01557 0.01652 Eigenvalues --- 0.02061 0.02097 0.02114 0.02118 0.02122 Eigenvalues --- 0.02140 0.04337 0.05434 0.05602 0.06722 Eigenvalues --- 0.07188 0.10223 0.11192 0.11941 0.12104 Eigenvalues --- 0.14132 0.15653 0.16001 0.16007 0.16031 Eigenvalues --- 0.19447 0.20756 0.21998 0.22577 0.23465 Eigenvalues --- 0.24378 0.24689 0.29358 0.31740 0.32487 Eigenvalues --- 0.32759 0.33036 0.33568 0.34894 0.34911 Eigenvalues --- 0.35005 0.35021 0.36081 0.37919 0.40367 Eigenvalues --- 0.42485 0.44692 0.45685 0.45951 0.47597 Eigenvalues --- 0.89587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.84671522D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45902 -0.78084 0.37855 -0.04961 -0.00712 Iteration 1 RMS(Cart)= 0.00673303 RMS(Int)= 0.00003221 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00001780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 -0.00007 0.00020 -0.00017 0.00003 2.63359 R2 2.64498 0.00009 -0.00016 0.00017 0.00002 2.64500 R3 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05752 R4 2.66144 0.00017 -0.00006 0.00029 0.00022 2.66166 R5 2.05757 0.00001 0.00004 0.00000 0.00004 2.05761 R6 2.65548 -0.00015 0.00001 -0.00017 -0.00018 2.65530 R7 2.81597 0.00008 0.00018 0.00024 0.00042 2.81638 R8 2.65711 0.00003 -0.00027 0.00020 -0.00007 2.65704 R9 2.84480 -0.00011 -0.00007 -0.00011 -0.00019 2.84461 R10 2.63405 -0.00012 0.00016 -0.00020 -0.00004 2.63401 R11 2.05955 -0.00002 0.00000 -0.00003 -0.00004 2.05952 R12 2.05653 0.00000 -0.00003 0.00000 -0.00003 2.05650 R13 3.18789 0.00005 0.00013 0.00016 0.00029 3.18818 R14 2.69704 -0.00004 -0.00035 0.00010 -0.00026 2.69678 R15 2.76633 -0.00007 0.00011 -0.00002 0.00010 2.76642 R16 3.44515 -0.00004 -0.00015 -0.00004 -0.00018 3.44497 R17 2.10145 -0.00005 0.00018 -0.00017 0.00001 2.10146 R18 2.09961 0.00001 -0.00006 0.00008 0.00001 2.09962 R19 2.09691 -0.00002 -0.00009 -0.00001 -0.00010 2.09681 R20 2.09340 0.00005 0.00027 0.00016 0.00044 2.09384 A1 2.09270 -0.00001 -0.00002 0.00002 0.00000 2.09270 A2 2.09521 0.00003 -0.00015 0.00012 -0.00003 2.09518 A3 2.09527 -0.00002 0.00017 -0.00014 0.00003 2.09530 A4 2.10855 -0.00002 0.00005 0.00002 0.00006 2.10861 A5 2.08645 0.00002 -0.00021 0.00010 -0.00011 2.08635 A6 2.08818 0.00000 0.00016 -0.00012 0.00005 2.08823 A7 2.08084 -0.00002 -0.00014 -0.00010 -0.00023 2.08061 A8 2.05883 0.00003 -0.00026 -0.00024 -0.00046 2.05837 A9 2.14332 -0.00001 0.00040 0.00035 0.00069 2.14401 A10 2.08589 0.00003 0.00016 0.00009 0.00026 2.08615 A11 2.16051 0.00003 -0.00034 -0.00001 -0.00041 2.16010 A12 2.03641 -0.00006 0.00016 -0.00006 0.00015 2.03656 A13 2.10888 0.00000 -0.00001 -0.00003 -0.00006 2.10882 A14 2.08899 -0.00003 0.00014 -0.00009 0.00005 2.08904 A15 2.08532 0.00002 -0.00013 0.00012 0.00000 2.08532 A16 2.08951 0.00001 -0.00004 0.00001 -0.00003 2.08948 A17 2.09687 -0.00003 0.00019 -0.00013 0.00005 2.09692 A18 2.09681 0.00002 -0.00015 0.00013 -0.00003 2.09678 A19 2.05922 -0.00003 -0.00191 -0.00019 -0.00215 2.05707 A20 1.91787 0.00002 -0.00081 -0.00002 -0.00082 1.91705 A21 1.69430 -0.00003 0.00027 0.00031 0.00053 1.69483 A22 1.87885 0.00000 0.00014 -0.00032 -0.00019 1.87866 A23 2.00446 0.00002 -0.00116 -0.00031 -0.00155 2.00291 A24 1.92816 0.00000 -0.00008 -0.00001 -0.00008 1.92809 A25 1.95123 -0.00002 0.00032 0.00015 0.00048 1.95171 A26 1.88027 0.00001 0.00117 0.00007 0.00125 1.88153 A27 1.78368 -0.00001 -0.00011 0.00017 0.00008 1.78376 A28 1.90917 0.00000 -0.00007 -0.00005 -0.00013 1.90905 A29 1.98041 -0.00001 0.00147 0.00058 0.00199 1.98240 A30 1.91361 0.00002 -0.00031 0.00015 -0.00015 1.91346 A31 1.93854 0.00001 -0.00058 -0.00037 -0.00093 1.93761 A32 1.87554 -0.00002 -0.00018 -0.00024 -0.00042 1.87512 A33 1.89724 -0.00001 -0.00056 -0.00033 -0.00087 1.89636 A34 1.85316 0.00001 0.00009 0.00020 0.00028 1.85344 D1 -0.00008 0.00000 -0.00018 -0.00007 -0.00025 -0.00033 D2 -3.13893 0.00000 0.00001 -0.00005 -0.00004 -3.13897 D3 3.13910 0.00000 -0.00019 0.00025 0.00007 3.13917 D4 0.00026 0.00001 0.00001 0.00027 0.00027 0.00053 D5 0.00281 0.00000 0.00001 -0.00003 -0.00002 0.00279 D6 3.14155 0.00000 -0.00006 0.00009 0.00003 3.14158 D7 -3.13637 -0.00001 0.00002 -0.00035 -0.00033 -3.13671 D8 0.00237 -0.00001 -0.00005 -0.00023 -0.00028 0.00208 D9 -0.00154 0.00001 0.00029 0.00015 0.00043 -0.00110 D10 3.11968 0.00001 -0.00014 0.00038 0.00024 3.11992 D11 3.13730 0.00000 0.00009 0.00014 0.00023 3.13753 D12 -0.02466 0.00001 -0.00034 0.00037 0.00003 -0.02463 D13 0.00043 -0.00001 -0.00021 -0.00014 -0.00035 0.00008 D14 -3.11047 -0.00002 0.00067 -0.00113 -0.00046 -3.11093 D15 -3.11976 -0.00002 0.00024 -0.00037 -0.00013 -3.11988 D16 0.05253 -0.00002 0.00112 -0.00136 -0.00024 0.05229 D17 2.73572 0.00000 0.00692 0.00319 0.01012 2.74585 D18 -1.45044 -0.00001 0.00744 0.00337 0.01081 -1.43963 D19 0.59221 0.00002 0.00702 0.00349 0.01051 0.60273 D20 -0.42702 0.00001 0.00647 0.00342 0.00991 -0.41711 D21 1.67000 -0.00001 0.00700 0.00360 0.01060 1.68060 D22 -2.57053 0.00003 0.00657 0.00372 0.01030 -2.56023 D23 0.00231 0.00001 0.00005 0.00004 0.00009 0.00240 D24 -3.13699 0.00001 0.00026 -0.00021 0.00005 -3.13694 D25 3.11536 0.00002 -0.00078 0.00096 0.00018 3.11553 D26 -0.02395 0.00002 -0.00057 0.00071 0.00014 -0.02381 D27 -0.21542 -0.00001 -0.00998 -0.00158 -0.01155 -0.22696 D28 1.91536 0.00002 -0.00935 -0.00172 -0.01108 1.90428 D29 -2.23730 0.00001 -0.00928 -0.00169 -0.01096 -2.24826 D30 2.95607 -0.00002 -0.00912 -0.00254 -0.01165 2.94441 D31 -1.19634 0.00001 -0.00850 -0.00269 -0.01119 -1.20752 D32 0.93419 0.00000 -0.00843 -0.00265 -0.01107 0.92312 D33 -0.00394 0.00000 0.00006 0.00004 0.00010 -0.00384 D34 3.14050 0.00000 0.00013 -0.00008 0.00005 3.14055 D35 3.13537 0.00000 -0.00016 0.00029 0.00013 3.13550 D36 -0.00337 0.00000 -0.00008 0.00017 0.00009 -0.00329 D37 0.88708 -0.00003 -0.00253 -0.00019 -0.00271 0.88437 D38 -1.06251 -0.00002 -0.00258 0.00003 -0.00252 -1.06503 D39 0.82752 0.00003 0.01003 0.00199 0.01201 0.83953 D40 -1.32898 0.00001 0.01004 0.00217 0.01222 -1.31676 D41 2.94370 0.00001 0.00972 0.00212 0.01183 2.95553 D42 0.81475 0.00000 -0.00530 -0.00264 -0.00795 0.80680 D43 -1.30374 -0.00001 -0.00571 -0.00302 -0.00873 -1.31247 D44 2.98087 -0.00001 -0.00544 -0.00296 -0.00842 2.97245 D45 -1.16667 -0.00001 -0.00457 -0.00265 -0.00723 -1.17390 D46 2.99802 -0.00002 -0.00498 -0.00304 -0.00801 2.99001 D47 0.99944 -0.00002 -0.00471 -0.00298 -0.00769 0.99175 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.030742 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-8.292478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283748 2.060324 -3.934317 2 6 0 -3.444054 0.942842 -3.117154 3 6 0 -3.080151 0.985341 -1.757149 4 6 0 -2.548479 2.172756 -1.226354 5 6 0 -2.389688 3.294128 -2.059584 6 6 0 -2.755602 3.242891 -3.403577 7 1 0 -3.567129 2.012867 -4.984514 8 1 0 -3.853194 0.025195 -3.536798 9 1 0 -1.973523 4.215139 -1.651761 10 1 0 -2.628721 4.117850 -4.038121 11 8 0 -2.495281 1.263470 1.069758 12 16 0 -2.251350 -0.322766 0.549461 13 8 0 -0.867644 -0.491749 0.102371 14 6 0 -2.090918 2.320237 0.200120 15 1 0 -0.982327 2.394038 0.247313 16 1 0 -2.540853 3.211191 0.688221 17 6 0 -3.305233 -0.237600 -0.935601 18 1 0 -4.361163 -0.269626 -0.596241 19 1 0 -3.145778 -1.154827 -1.536398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393636 0.000000 3 C 2.436617 1.408490 0.000000 4 C 2.808260 2.426905 1.405124 0.000000 5 C 2.415831 2.785442 2.428725 1.406044 0.000000 6 C 1.399674 2.417897 2.812932 2.434828 1.393857 7 H 1.088793 2.155721 3.421818 3.897047 3.403412 8 H 2.150358 1.088840 2.164861 3.413568 3.874266 9 H 3.401467 3.875276 3.415747 2.163994 1.089850 10 H 2.161769 3.404941 3.901184 3.419921 2.156448 11 O 5.128102 4.305021 2.900144 2.470175 3.731957 12 S 5.181624 4.058124 2.778220 3.077245 4.461857 13 O 5.352148 4.365923 3.245735 3.419109 4.617741 14 C 4.310913 3.838294 2.567379 1.505305 2.478707 15 H 4.784761 4.414262 3.225394 2.161827 2.848262 16 H 4.821229 4.521290 3.350387 2.178074 2.753209 17 C 3.777992 2.484329 1.490365 2.543036 3.817678 18 H 4.210967 2.943836 2.136268 3.106138 4.327635 19 H 4.013260 2.643478 2.152524 3.394953 4.542972 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402355 2.475592 0.000000 9 H 2.150761 4.300793 4.964086 0.000000 10 H 1.088255 2.491429 4.301218 2.476583 0.000000 11 O 4.898633 6.193922 4.959598 4.048611 5.852839 12 S 5.347400 6.149092 4.402782 5.051251 6.395888 13 O 5.459267 6.279866 4.735429 5.143417 6.441542 14 C 3.778853 5.399454 4.726245 2.652150 4.635012 15 H 4.146572 5.847949 5.307805 2.811647 4.903783 16 H 4.097553 5.888051 5.451935 2.608695 4.813322 17 C 4.301955 4.639708 2.671245 4.702470 5.390106 18 H 4.774593 5.009711 2.998637 5.189225 5.839335 19 H 4.793592 4.701205 2.427857 5.497638 5.858932 11 12 13 14 15 11 O 0.000000 12 S 1.687114 0.000000 13 O 2.581827 1.463928 0.000000 14 C 1.427073 2.670813 3.068097 0.000000 15 H 2.060008 3.013758 2.891700 1.112047 0.000000 16 H 1.985262 3.548509 4.105437 1.111074 1.814151 17 C 2.632622 1.823000 2.661544 3.050730 3.704146 18 H 2.933846 2.401410 3.569604 3.534910 4.384430 19 H 3.614327 2.417258 2.883597 4.025456 4.522897 16 17 18 19 16 H 0.000000 17 C 3.887832 0.000000 18 H 4.132730 1.109585 0.000000 19 H 4.937305 1.108011 1.773313 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 -2.955868 -0.860963 -0.131217 2 6 0 -1.716677 -1.443640 0.127847 3 6 0 -0.558127 -0.651776 0.248493 4 6 0 -0.661940 0.741945 0.103103 5 6 0 -1.916629 1.319733 -0.159340 6 6 0 -3.057818 0.527667 -0.274047 7 1 0 -3.843035 -1.485255 -0.224300 8 1 0 -1.643772 -2.524696 0.235436 9 1 0 -1.999533 2.400045 -0.276925 10 1 0 -4.023499 0.986808 -0.476402 11 8 0 1.711500 1.099685 0.686686 12 16 0 2.200607 -0.386307 0.055056 13 8 0 2.214099 -0.324264 -1.407495 14 6 0 0.512955 1.680317 0.173955 15 1 0 0.739920 2.096016 -0.832191 16 1 0 0.333050 2.514468 0.885510 17 6 0 0.728588 -1.338958 0.554002 18 1 0 0.804303 -1.520250 1.646055 19 1 0 0.771157 -2.335546 0.071624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1454950 0.7378723 0.6165057 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1590192247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000806 0.000418 -0.000073 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780073659190E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9977 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 -0.000045599 -0.000179010 0.000033342 2 6 -0.000028446 0.000078917 -0.000173021 3 6 0.000041674 0.000099026 0.000169060 4 6 -0.000036983 -0.000144542 0.000026788 5 6 -0.000015168 0.000078575 -0.000175407 6 6 0.000065136 0.000082725 0.000157609 7 1 0.000001557 0.000027408 -0.000003132 8 1 -0.000001291 -0.000004924 0.000025110 9 1 0.000006479 -0.000022930 0.000019131 10 1 -0.000003338 -0.000013992 -0.000024984 11 8 -0.000026687 0.000064724 0.000060913 12 16 0.000020108 -0.000063464 -0.000018221 13 8 -0.000041234 -0.000005160 -0.000009352 14 6 0.000068551 0.000045229 -0.000049954 15 1 -0.000036737 0.000009842 0.000014104 16 1 -0.000008194 -0.000009463 0.000000809 17 6 0.000032829 -0.000051043 -0.000049111 18 1 -0.000003782 -0.000005977 0.000002596 19 1 0.000011127 0.000014059 -0.000006280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179010 RMS 0.000065473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104903 RMS 0.000028216 Search for a local minimum. Step number 21 out of a maximum of 111 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 14 16 17 18 19 20 21 DE= -1.20D-06 DEPred=-8.29D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.8591D+00 1.4256D-01 Trust test= 1.45D+00 RLast= 4.75D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00038 0.00384 0.01303 0.01550 0.01652 Eigenvalues --- 0.02063 0.02096 0.02115 0.02117 0.02122 Eigenvalues --- 0.02141 0.04363 0.05425 0.05624 0.06658 Eigenvalues --- 0.07210 0.10302 0.11200 0.12005 0.12041 Eigenvalues --- 0.13937 0.15433 0.16001 0.16012 0.16014 Eigenvalues --- 0.19876 0.21191 0.21996 0.22588 0.23578 Eigenvalues --- 0.24487 0.24629 0.29714 0.31736 0.32597 Eigenvalues --- 0.32766 0.32996 0.33738 0.34794 0.34898 Eigenvalues --- 0.35004 0.35036 0.35260 0.37228 0.40039 Eigenvalues --- 0.42159 0.44603 0.45701 0.46169 0.50754 Eigenvalues --- 0.89253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.63235977D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93123 -1.07204 0.28755 -0.22426 0.07751 Iteration 1 RMS(Cart)= 0.00473844 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00010 -0.00011 -0.00016 -0.00027 2.63332 R2 2.64500 0.00008 0.00015 0.00009 0.00024 2.64524 R3 2.05752 0.00000 -0.00001 0.00001 0.00000 2.05752 R4 2.66166 0.00009 0.00026 0.00006 0.00032 2.66198 R5 2.05761 -0.00001 0.00002 -0.00002 0.00000 2.05761 R6 2.65530 -0.00008 -0.00024 -0.00010 -0.00034 2.65496 R7 2.81638 -0.00001 0.00020 -0.00014 0.00006 2.81644 R8 2.65704 0.00008 0.00013 0.00009 0.00023 2.65727 R9 2.84461 0.00000 -0.00011 0.00001 -0.00010 2.84451 R10 2.63401 -0.00010 -0.00015 -0.00011 -0.00026 2.63375 R11 2.05952 -0.00001 -0.00004 0.00000 -0.00004 2.05948 R12 2.05650 0.00000 -0.00001 0.00001 0.00000 2.05651 R13 3.18818 0.00009 0.00005 0.00011 0.00016 3.18834 R14 2.69678 0.00004 -0.00008 0.00004 -0.00004 2.69674 R15 2.76642 -0.00004 -0.00004 0.00005 0.00001 2.76643 R16 3.44497 -0.00001 -0.00006 0.00000 -0.00006 3.44491 R17 2.10146 -0.00004 -0.00002 -0.00006 -0.00007 2.10139 R18 2.09962 0.00000 0.00006 -0.00008 -0.00003 2.09960 R19 2.09681 0.00000 -0.00015 0.00004 -0.00011 2.09670 R20 2.09384 -0.00001 0.00031 -0.00002 0.00029 2.09413 A1 2.09270 0.00000 0.00001 -0.00001 0.00000 2.09271 A2 2.09518 0.00003 0.00007 0.00009 0.00016 2.09534 A3 2.09530 -0.00003 -0.00008 -0.00008 -0.00017 2.09513 A4 2.10861 -0.00001 0.00001 0.00003 0.00004 2.10865 A5 2.08635 0.00003 0.00006 0.00008 0.00014 2.08649 A6 2.08823 -0.00002 -0.00007 -0.00012 -0.00018 2.08804 A7 2.08061 0.00000 -0.00011 0.00000 -0.00011 2.08050 A8 2.05837 -0.00004 -0.00021 -0.00045 -0.00068 2.05770 A9 2.14401 0.00004 0.00032 0.00045 0.00079 2.14481 A10 2.08615 -0.00001 0.00016 -0.00004 0.00011 2.08626 A11 2.16010 0.00002 -0.00014 -0.00002 -0.00013 2.15997 A12 2.03656 -0.00001 0.00000 0.00005 0.00003 2.03659 A13 2.10882 0.00000 -0.00007 0.00003 -0.00003 2.10879 A14 2.08904 -0.00003 -0.00002 -0.00013 -0.00016 2.08888 A15 2.08532 0.00003 0.00009 0.00010 0.00019 2.08551 A16 2.08948 0.00001 0.00001 -0.00002 -0.00002 2.08947 A17 2.09692 -0.00003 -0.00008 -0.00009 -0.00017 2.09675 A18 2.09678 0.00003 0.00007 0.00011 0.00019 2.09696 A19 2.05707 -0.00003 -0.00075 -0.00022 -0.00094 2.05614 A20 1.91705 0.00000 -0.00025 -0.00016 -0.00041 1.91664 A21 1.69483 0.00000 0.00040 0.00058 0.00100 1.69583 A22 1.87866 -0.00003 -0.00010 -0.00034 -0.00043 1.87823 A23 2.00291 -0.00002 -0.00062 -0.00029 -0.00087 2.00204 A24 1.92809 0.00002 0.00003 0.00034 0.00036 1.92845 A25 1.95171 0.00000 0.00014 0.00001 0.00013 1.95185 A26 1.88153 0.00000 0.00046 0.00017 0.00063 1.88215 A27 1.78376 0.00000 0.00012 -0.00027 -0.00017 1.78359 A28 1.90905 -0.00001 -0.00011 0.00002 -0.00009 1.90896 A29 1.98240 -0.00002 0.00105 0.00040 0.00147 1.98387 A30 1.91346 0.00000 0.00011 -0.00010 0.00001 1.91347 A31 1.93761 0.00000 -0.00064 -0.00029 -0.00094 1.93667 A32 1.87512 0.00000 -0.00028 0.00005 -0.00023 1.87489 A33 1.89636 0.00002 -0.00066 -0.00001 -0.00068 1.89569 A34 1.85344 0.00000 0.00039 -0.00007 0.00032 1.85376 D1 -0.00033 0.00000 -0.00008 0.00017 0.00010 -0.00024 D2 -3.13897 0.00000 0.00005 0.00026 0.00031 -3.13866 D3 3.13917 0.00000 0.00019 -0.00022 -0.00003 3.13913 D4 0.00053 0.00000 0.00032 -0.00014 0.00018 0.00071 D5 0.00279 -0.00001 -0.00012 -0.00044 -0.00056 0.00224 D6 3.14158 -0.00001 -0.00002 -0.00045 -0.00047 3.14111 D7 -3.13671 0.00000 -0.00038 -0.00005 -0.00043 -3.13713 D8 0.00208 0.00000 -0.00028 -0.00006 -0.00034 0.00174 D9 -0.00110 0.00001 0.00035 0.00030 0.00065 -0.00045 D10 3.11992 0.00001 0.00046 0.00064 0.00111 3.12103 D11 3.13753 0.00000 0.00022 0.00022 0.00044 3.13797 D12 -0.02463 0.00001 0.00033 0.00056 0.00089 -0.02374 D13 0.00008 -0.00001 -0.00043 -0.00051 -0.00094 -0.00085 D14 -3.11093 -0.00001 -0.00120 -0.00011 -0.00131 -3.11224 D15 -3.11988 -0.00002 -0.00054 -0.00085 -0.00139 -3.12128 D16 0.05229 -0.00001 -0.00132 -0.00045 -0.00177 0.05052 D17 2.74585 0.00001 0.00536 0.00253 0.00789 2.75373 D18 -1.43963 0.00000 0.00578 0.00279 0.00858 -1.43105 D19 0.60273 0.00000 0.00594 0.00247 0.00842 0.61114 D20 -0.41711 0.00002 0.00548 0.00287 0.00835 -0.40877 D21 1.68060 0.00000 0.00590 0.00314 0.00904 1.68964 D22 -2.56023 0.00001 0.00606 0.00282 0.00887 -2.55136 D23 0.00240 0.00001 0.00024 0.00025 0.00049 0.00289 D24 -3.13694 0.00001 0.00013 0.00047 0.00060 -3.13634 D25 3.11553 0.00001 0.00096 -0.00012 0.00084 3.11637 D26 -0.02381 0.00001 0.00085 0.00010 0.00095 -0.02286 D27 -0.22696 -0.00001 -0.00410 -0.00208 -0.00619 -0.23315 D28 1.90428 0.00000 -0.00392 -0.00180 -0.00572 1.89857 D29 -2.24826 0.00001 -0.00394 -0.00154 -0.00548 -2.25374 D30 2.94441 -0.00001 -0.00486 -0.00169 -0.00655 2.93786 D31 -1.20752 0.00000 -0.00468 -0.00141 -0.00608 -1.21361 D32 0.92312 0.00001 -0.00470 -0.00115 -0.00585 0.91727 D33 -0.00384 0.00000 0.00003 0.00023 0.00026 -0.00358 D34 3.14055 0.00000 -0.00006 0.00024 0.00018 3.14073 D35 3.13550 0.00000 0.00014 0.00001 0.00015 3.13565 D36 -0.00329 0.00000 0.00005 0.00002 0.00006 -0.00322 D37 0.88437 -0.00003 -0.00042 0.00022 -0.00020 0.88417 D38 -1.06503 0.00000 -0.00042 0.00039 -0.00005 -1.06508 D39 0.83953 -0.00001 0.00455 0.00175 0.00631 0.84584 D40 -1.31676 -0.00002 0.00458 0.00138 0.00596 -1.31080 D41 2.95553 -0.00001 0.00447 0.00142 0.00589 2.96143 D42 0.80680 -0.00001 -0.00427 -0.00261 -0.00688 0.79992 D43 -1.31247 -0.00001 -0.00489 -0.00277 -0.00766 -1.32013 D44 2.97245 -0.00001 -0.00486 -0.00271 -0.00757 2.96488 D45 -1.17390 -0.00001 -0.00413 -0.00258 -0.00671 -1.18061 D46 2.99001 0.00000 -0.00475 -0.00274 -0.00749 2.98252 D47 0.99175 -0.00001 -0.00473 -0.00268 -0.00741 0.98435 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021719 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-3.883153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286567 2.061477 -3.933937 2 6 0 -3.445774 0.943823 -3.117037 3 6 0 -3.079509 0.985616 -1.757468 4 6 0 -2.547409 2.172804 -1.227061 5 6 0 -2.389355 3.294487 -2.060213 6 6 0 -2.757027 3.243751 -3.403604 7 1 0 -3.571676 2.014685 -4.983697 8 1 0 -3.855689 0.026330 -3.536265 9 1 0 -1.972269 4.215117 -1.652523 10 1 0 -2.630645 4.118703 -4.038262 11 8 0 -2.500284 1.266673 1.069625 12 16 0 -2.256829 -0.321141 0.553673 13 8 0 -0.871150 -0.493079 0.113864 14 6 0 -2.088983 2.320008 0.199108 15 1 0 -0.980053 2.387726 0.246540 16 1 0 -2.534024 3.214065 0.685991 17 6 0 -3.302602 -0.238596 -0.937217 18 1 0 -4.360151 -0.276291 -0.603721 19 1 0 -3.134840 -1.154457 -1.538121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393494 0.000000 3 C 2.436672 1.408660 0.000000 4 C 2.808190 2.426821 1.404947 0.000000 5 C 2.415812 2.785412 2.428755 1.406164 0.000000 6 C 1.399800 2.417884 2.812994 2.434792 1.393721 7 H 1.088794 2.155694 3.421953 3.896979 3.403313 8 H 2.150318 1.088841 2.164903 3.413410 3.874237 9 H 3.401528 3.875227 3.415650 2.163989 1.089831 10 H 2.161781 3.404843 3.901247 3.419986 2.156440 11 O 5.126947 4.304221 2.899473 2.469424 3.730980 12 S 5.184195 4.060521 2.779531 3.078183 4.463489 13 O 5.361408 4.374025 3.250426 3.422697 4.623550 14 C 4.310813 3.838174 2.567086 1.505251 2.478783 15 H 4.785691 4.413421 3.223301 2.162012 2.851220 16 H 4.820634 4.521980 3.351720 2.178112 2.751187 17 C 3.777688 2.483994 1.490395 2.543457 3.818090 18 H 4.208098 2.939646 2.136256 3.110089 4.330804 19 H 4.013127 2.644321 2.151996 3.393007 4.541083 6 7 8 9 10 6 C 0.000000 7 H 2.161238 0.000000 8 H 3.402419 2.475738 0.000000 9 H 2.150740 4.300782 4.964040 0.000000 10 H 1.088257 2.491241 4.301192 2.476793 0.000000 11 O 4.897401 6.192746 4.958809 4.047494 5.851630 12 S 5.349645 6.152022 4.405074 5.052318 6.398267 13 O 5.467451 6.290219 4.743490 5.147786 6.450156 14 C 3.778773 5.399359 4.726015 2.652094 4.635085 15 H 4.148972 5.849021 5.306136 2.816077 4.907165 16 H 4.095778 5.887325 5.453063 2.605057 4.811057 17 C 4.302030 4.639361 2.670419 4.702872 5.390182 18 H 4.774940 5.005442 2.990965 5.193718 5.839798 19 H 4.792391 4.701732 2.430321 5.495178 5.857570 11 12 13 14 15 11 O 0.000000 12 S 1.687196 0.000000 13 O 2.581527 1.463933 0.000000 14 C 1.427053 2.670123 3.066568 0.000000 15 H 2.060419 3.010390 2.885914 1.112007 0.000000 16 H 1.985106 3.548525 4.103095 1.111060 1.814050 17 C 2.633811 1.822967 2.661107 3.051320 3.700416 18 H 2.939375 2.401153 3.568621 3.541681 4.386911 19 H 3.614536 2.416799 2.879369 4.022895 4.513887 16 17 18 19 16 H 0.000000 17 C 3.891835 0.000000 18 H 4.144958 1.109528 0.000000 19 H 4.938789 1.108166 1.773603 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 -2.957544 -0.860503 -0.129802 2 6 0 -1.718255 -1.443694 0.126860 3 6 0 -0.558945 -0.652315 0.245363 4 6 0 -0.662608 0.741346 0.101016 5 6 0 -1.917551 1.319792 -0.159400 6 6 0 -3.059125 0.528293 -0.272512 7 1 0 -3.845264 -1.484246 -0.221286 8 1 0 -1.645453 -2.524794 0.234092 9 1 0 -1.999972 2.400153 -0.276699 10 1 0 -4.024991 0.987675 -0.473448 11 8 0 1.708707 1.098938 0.690127 12 16 0 2.201449 -0.385845 0.058259 13 8 0 2.222166 -0.320561 -1.404071 14 6 0 0.512622 1.679251 0.171381 15 1 0 0.742752 2.091204 -0.835542 16 1 0 0.331596 2.516108 0.879445 17 6 0 0.727805 -1.341207 0.546994 18 1 0 0.801995 -1.531696 1.637527 19 1 0 0.770782 -2.333691 0.055914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480703 0.7371734 0.6158557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1349505331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 0.000310 -0.000056 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) = -0.780080236925E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9977 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 -0.000024240 -0.000117881 0.000017910 2 6 -0.000012049 0.000043066 -0.000119461 3 6 0.000031963 0.000062305 0.000111363 4 6 -0.000020453 -0.000072137 0.000020441 5 6 -0.000007338 0.000044279 -0.000130006 6 6 0.000039379 0.000059246 0.000099587 7 1 -0.000000851 0.000020627 -0.000002765 8 1 -0.000006714 -0.000000283 0.000017683 9 1 0.000000696 -0.000007782 0.000017931 10 1 -0.000003944 -0.000008866 -0.000017414 11 8 -0.000007390 0.000012193 0.000046896 12 16 -0.000030342 -0.000046157 0.000018423 13 8 0.000007587 0.000001788 -0.000024259 14 6 0.000052647 0.000061027 -0.000016320 15 1 -0.000024419 0.000004167 0.000006312 16 1 -0.000005399 0.000008392 0.000000208 17 6 0.000057236 -0.000071646 -0.000056627 18 1 -0.000026717 -0.000011309 -0.000003523 19 1 -0.000019652 0.000018969 0.000013620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130006 RMS 0.000045353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069396 RMS 0.000020805 Search for a local minimum. Step number 22 out of a maximum of 111 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 14 16 17 18 19 20 21 22 DE= -6.58D-07 DEPred=-3.88D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.32D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00034 0.00317 0.01209 0.01555 0.01649 Eigenvalues --- 0.02068 0.02090 0.02114 0.02122 0.02125 Eigenvalues --- 0.02147 0.04374 0.05411 0.05621 0.06738 Eigenvalues --- 0.07221 0.10352 0.11187 0.11903 0.12074 Eigenvalues --- 0.13056 0.14683 0.15997 0.16001 0.16013 Eigenvalues --- 0.19769 0.21779 0.21920 0.22068 0.23717 Eigenvalues --- 0.24077 0.24761 0.26753 0.31990 0.32635 Eigenvalues --- 0.32737 0.32831 0.33893 0.34561 0.34897 Eigenvalues --- 0.34962 0.35010 0.35150 0.36581 0.39781 Eigenvalues --- 0.42145 0.44442 0.45699 0.46339 0.49930 Eigenvalues --- 0.89709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.53415221D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85551 -0.89895 -0.24740 0.40660 -0.11575 Iteration 1 RMS(Cart)= 0.00198287 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 -0.00006 -0.00034 -0.00002 -0.00036 2.63296 R2 2.64524 0.00006 0.00029 0.00008 0.00036 2.64560 R3 2.05752 0.00000 0.00001 0.00001 0.00001 2.05754 R4 2.66198 0.00007 0.00033 0.00013 0.00046 2.66244 R5 2.05761 0.00000 -0.00002 0.00001 -0.00001 2.05760 R6 2.65496 -0.00002 -0.00028 -0.00006 -0.00034 2.65463 R7 2.81644 0.00002 0.00004 0.00004 0.00008 2.81652 R8 2.65727 0.00006 0.00032 0.00007 0.00038 2.65765 R9 2.84451 0.00002 -0.00006 0.00004 -0.00002 2.84449 R10 2.63375 -0.00006 -0.00032 -0.00005 -0.00037 2.63338 R11 2.05948 0.00000 -0.00003 0.00002 -0.00001 2.05948 R12 2.05651 0.00000 0.00002 0.00000 0.00002 2.05652 R13 3.18834 0.00007 0.00040 -0.00016 0.00024 3.18858 R14 2.69674 0.00006 0.00014 0.00003 0.00016 2.69690 R15 2.76643 0.00001 0.00001 0.00003 0.00004 2.76647 R16 3.44491 0.00001 -0.00007 0.00008 0.00001 3.44492 R17 2.10139 -0.00002 -0.00021 0.00006 -0.00015 2.10124 R18 2.09960 0.00001 0.00000 0.00003 0.00003 2.09963 R19 2.09670 0.00002 0.00007 0.00000 0.00008 2.09678 R20 2.09413 -0.00003 0.00004 -0.00004 0.00000 2.09413 A1 2.09271 0.00000 0.00001 -0.00001 0.00000 2.09270 A2 2.09534 0.00002 0.00024 0.00007 0.00030 2.09565 A3 2.09513 -0.00002 -0.00025 -0.00006 -0.00030 2.09483 A4 2.10865 0.00000 0.00001 0.00000 0.00002 2.10867 A5 2.08649 0.00002 0.00023 0.00002 0.00025 2.08673 A6 2.08804 -0.00002 -0.00024 -0.00003 -0.00027 2.08778 A7 2.08050 0.00000 -0.00003 -0.00001 -0.00004 2.08045 A8 2.05770 -0.00004 -0.00051 -0.00003 -0.00055 2.05715 A9 2.14481 0.00004 0.00055 0.00003 0.00060 2.14540 A10 2.08626 -0.00001 0.00001 -0.00001 0.00000 2.08626 A11 2.15997 0.00001 0.00004 0.00003 0.00009 2.16006 A12 2.03659 0.00000 -0.00004 -0.00003 -0.00008 2.03651 A13 2.10879 0.00001 0.00000 0.00003 0.00003 2.10882 A14 2.08888 -0.00002 -0.00024 -0.00007 -0.00031 2.08857 A15 2.08551 0.00002 0.00025 0.00004 0.00029 2.08580 A16 2.08947 0.00000 0.00000 -0.00001 0.00000 2.08946 A17 2.09675 -0.00002 -0.00025 -0.00005 -0.00030 2.09645 A18 2.09696 0.00002 0.00025 0.00005 0.00030 2.09727 A19 2.05614 0.00000 -0.00019 0.00006 -0.00011 2.05603 A20 1.91664 -0.00001 -0.00012 -0.00003 -0.00015 1.91648 A21 1.69583 0.00002 0.00061 0.00006 0.00068 1.69651 A22 1.87823 -0.00003 -0.00052 0.00001 -0.00050 1.87773 A23 2.00204 -0.00003 -0.00036 -0.00005 -0.00039 2.00165 A24 1.92845 0.00001 0.00029 0.00001 0.00030 1.92875 A25 1.95185 0.00001 0.00006 -0.00008 -0.00002 1.95182 A26 1.88215 0.00001 0.00010 0.00008 0.00018 1.88233 A27 1.78359 0.00001 -0.00009 0.00004 -0.00005 1.78354 A28 1.90896 0.00000 -0.00002 0.00000 -0.00002 1.90893 A29 1.98387 -0.00003 0.00048 -0.00006 0.00043 1.98430 A30 1.91347 0.00000 0.00004 -0.00001 0.00002 1.91349 A31 1.93667 0.00001 -0.00038 0.00010 -0.00029 1.93638 A32 1.87489 0.00001 -0.00011 0.00014 0.00003 1.87492 A33 1.89569 0.00002 -0.00010 -0.00003 -0.00013 1.89555 A34 1.85376 -0.00001 0.00005 -0.00014 -0.00008 1.85368 D1 -0.00024 0.00000 0.00013 -0.00010 0.00003 -0.00021 D2 -3.13866 0.00000 0.00018 -0.00029 -0.00011 -3.13877 D3 3.13913 0.00000 0.00005 0.00015 0.00019 3.13933 D4 0.00071 0.00000 0.00010 -0.00004 0.00005 0.00077 D5 0.00224 0.00000 -0.00041 0.00006 -0.00035 0.00189 D6 3.14111 0.00000 -0.00033 0.00006 -0.00027 3.14084 D7 -3.13713 0.00000 -0.00033 -0.00019 -0.00052 -3.13765 D8 0.00174 0.00000 -0.00025 -0.00019 -0.00044 0.00130 D9 -0.00045 0.00000 0.00034 0.00018 0.00053 0.00008 D10 3.12103 0.00000 0.00086 -0.00004 0.00082 3.12185 D11 3.13797 0.00001 0.00029 0.00037 0.00067 3.13863 D12 -0.02374 0.00001 0.00081 0.00015 0.00096 -0.02278 D13 -0.00085 0.00000 -0.00053 -0.00022 -0.00075 -0.00160 D14 -3.11224 0.00000 -0.00096 -0.00025 -0.00121 -3.11345 D15 -3.12128 0.00000 -0.00105 0.00001 -0.00104 -3.12232 D16 0.05052 0.00000 -0.00149 -0.00002 -0.00151 0.04901 D17 2.75373 0.00001 0.00334 0.00031 0.00365 2.75738 D18 -1.43105 0.00000 0.00356 0.00044 0.00399 -1.42705 D19 0.61114 0.00000 0.00342 0.00032 0.00373 0.61488 D20 -0.40877 0.00001 0.00387 0.00008 0.00395 -0.40482 D21 1.68964 0.00000 0.00408 0.00021 0.00429 1.69393 D22 -2.55136 0.00000 0.00394 0.00009 0.00403 -2.54733 D23 0.00289 0.00000 0.00025 0.00017 0.00043 0.00332 D24 -3.13634 0.00000 0.00024 0.00001 0.00026 -3.13608 D25 3.11637 0.00000 0.00066 0.00021 0.00087 3.11724 D26 -0.02286 0.00000 0.00065 0.00005 0.00070 -0.02216 D27 -0.23315 0.00000 -0.00156 0.00004 -0.00152 -0.23467 D28 1.89857 0.00000 -0.00146 0.00012 -0.00134 1.89723 D29 -2.25374 0.00000 -0.00124 0.00007 -0.00117 -2.25492 D30 2.93786 0.00000 -0.00198 0.00000 -0.00198 2.93588 D31 -1.21361 0.00000 -0.00188 0.00009 -0.00179 -1.21540 D32 0.91727 0.00000 -0.00166 0.00004 -0.00163 0.91564 D33 -0.00358 0.00000 0.00022 -0.00009 0.00012 -0.00346 D34 3.14073 0.00000 0.00014 -0.00010 0.00004 3.14077 D35 3.13565 0.00000 0.00023 0.00007 0.00029 3.13595 D36 -0.00322 0.00000 0.00015 0.00006 0.00021 -0.00301 D37 0.88417 -0.00003 0.00019 0.00007 0.00026 0.88443 D38 -1.06508 0.00000 0.00053 0.00003 0.00055 -1.06452 D39 0.84584 -0.00002 0.00163 -0.00004 0.00159 0.84743 D40 -1.31080 -0.00001 0.00142 -0.00009 0.00134 -1.30946 D41 2.96143 -0.00001 0.00145 -0.00014 0.00132 2.96275 D42 0.79992 -0.00002 -0.00319 -0.00008 -0.00327 0.79665 D43 -1.32013 -0.00001 -0.00346 -0.00013 -0.00359 -1.32372 D44 2.96488 -0.00001 -0.00342 -0.00003 -0.00345 2.96143 D45 -1.18061 -0.00001 -0.00316 -0.00007 -0.00324 -1.18385 D46 2.98252 0.00000 -0.00344 -0.00012 -0.00356 2.97896 D47 0.98435 0.00000 -0.00340 -0.00001 -0.00341 0.98093 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009140 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-1.442280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287871 2.061872 -3.933694 2 6 0 -3.446757 0.944334 -3.116899 3 6 0 -3.079162 0.985787 -1.757426 4 6 0 -2.546753 2.172751 -1.227305 5 6 0 -2.388742 3.294537 -2.060670 6 6 0 -2.757257 3.244015 -3.403635 7 1 0 -3.574046 2.015697 -4.983198 8 1 0 -3.857531 0.026986 -3.535591 9 1 0 -1.971110 4.214880 -1.652903 10 1 0 -2.630990 4.118758 -4.038617 11 8 0 -2.501979 1.267979 1.069700 12 16 0 -2.259025 -0.320568 0.555358 13 8 0 -0.872647 -0.493895 0.118236 14 6 0 -2.088355 2.320231 0.198834 15 1 0 -0.979423 2.386236 0.246746 16 1 0 -2.532208 3.215268 0.685038 17 6 0 -3.301328 -0.239222 -0.938032 18 1 0 -4.359652 -0.279615 -0.607184 19 1 0 -3.130003 -1.154328 -1.539081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393302 0.000000 3 C 2.436732 1.408905 0.000000 4 C 2.808218 2.426846 1.404767 0.000000 5 C 2.415805 2.785402 2.428778 1.406367 0.000000 6 C 1.399991 2.417883 2.813045 2.434816 1.393525 7 H 1.088801 2.155712 3.422168 3.897016 3.403167 8 H 2.150293 1.088837 2.164955 3.413302 3.874225 9 H 3.401664 3.875215 3.415516 2.163976 1.089827 10 H 2.161778 3.404704 3.901308 3.420163 2.156455 11 O 5.126582 4.304063 2.899209 2.469180 3.730814 12 S 5.185184 4.061546 2.779956 3.078525 4.464237 13 O 5.365015 4.377287 3.252118 3.424049 4.625839 14 C 4.310844 3.838285 2.566981 1.505241 2.478883 15 H 4.786463 4.413720 3.222866 2.162158 2.852256 16 H 4.820169 4.521976 3.351921 2.178098 2.750596 17 C 3.777460 2.483831 1.490440 2.543752 3.818453 18 H 4.206774 2.937703 2.136341 3.112114 4.332629 19 H 4.012859 2.644660 2.151825 3.392173 4.540256 6 7 8 9 10 6 C 0.000000 7 H 2.161233 0.000000 8 H 3.402541 2.476066 0.000000 9 H 2.150738 4.300777 4.964027 0.000000 10 H 1.088265 2.490874 4.301167 2.477159 0.000000 11 O 4.897000 6.192413 4.958456 4.047050 5.851366 12 S 5.350524 6.153294 4.405891 5.052683 6.399264 13 O 5.470585 6.294461 4.746714 5.149380 6.453508 14 C 3.778702 5.399396 4.725980 2.651861 4.635207 15 H 4.149912 5.849931 5.306189 2.817100 4.908528 16 H 4.094963 5.886705 5.453011 2.603848 4.810298 17 C 4.302110 4.639225 2.669746 4.703142 5.390266 18 H 4.775330 5.003513 2.986922 5.196071 5.840265 19 H 4.791756 4.701934 2.431224 5.494032 5.856802 11 12 13 14 15 11 O 0.000000 12 S 1.687322 0.000000 13 O 2.581513 1.463954 0.000000 14 C 1.427140 2.670217 3.066553 0.000000 15 H 2.060565 3.009885 2.884973 1.111927 0.000000 16 H 1.985148 3.548743 4.102840 1.111076 1.813983 17 C 2.634692 1.822972 2.660648 3.051978 3.699726 18 H 2.942437 2.401211 3.568102 3.545089 4.388839 19 H 3.614931 2.416699 2.877243 4.022181 4.511071 16 17 18 19 16 H 0.000000 17 C 3.893507 0.000000 18 H 4.150132 1.109569 0.000000 19 H 4.939375 1.108166 1.773582 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 -2.958148 -0.860447 -0.129010 2 6 0 -1.718927 -1.443705 0.126784 3 6 0 -0.559160 -0.652388 0.244122 4 6 0 -0.662810 0.741125 0.100078 5 6 0 -1.918007 1.319753 -0.159804 6 6 0 -3.059600 0.528511 -0.272114 7 1 0 -3.846275 -1.483775 -0.219453 8 1 0 -1.645993 -2.524747 0.234459 9 1 0 -2.000051 2.400143 -0.277068 10 1 0 -4.025651 0.987696 -0.472650 11 8 0 1.707689 1.098834 0.691370 12 16 0 2.201808 -0.385655 0.059551 13 8 0 2.225310 -0.319302 -1.402710 14 6 0 0.512315 1.679124 0.170724 15 1 0 0.743586 2.090378 -0.836135 16 1 0 0.330651 2.516482 0.878057 17 6 0 0.727533 -1.342301 0.543874 18 1 0 0.801089 -1.537064 1.633736 19 1 0 0.770548 -2.332914 0.049033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488423 0.7368990 0.6155765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1202791022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000120 -0.000029 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082621451E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9977 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 -0.000007924 -0.000019101 0.000008600 2 6 0.000001581 0.000009840 -0.000008036 3 6 0.000004102 0.000009102 0.000011531 4 6 -0.000008359 -0.000006439 -0.000001100 5 6 -0.000007114 -0.000002059 -0.000020463 6 6 0.000007174 0.000008542 0.000014610 7 1 0.000003188 0.000001391 0.000000467 8 1 0.000000663 0.000001186 0.000002724 9 1 0.000002098 0.000001678 0.000003218 10 1 0.000000681 -0.000002667 -0.000001128 11 8 0.000008229 -0.000016113 -0.000011757 12 16 -0.000027337 0.000020296 0.000010894 13 8 0.000020547 0.000002222 -0.000007598 14 6 0.000005237 0.000002357 0.000009579 15 1 -0.000000193 -0.000001947 -0.000000130 16 1 -0.000000994 0.000001631 -0.000000881 17 6 0.000013337 -0.000008999 -0.000010601 18 1 -0.000004197 -0.000004963 -0.000007857 19 1 -0.000010717 0.000004043 0.000007927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027337 RMS 0.000009272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021464 RMS 0.000004799 Search for a local minimum. Step number 23 out of a maximum of 111 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 16 17 18 19 20 21 22 23 DE= -2.38D-07 DEPred=-1.44D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.41D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00310 0.01302 0.01571 0.01646 Eigenvalues --- 0.02068 0.02080 0.02113 0.02123 0.02124 Eigenvalues --- 0.02159 0.04372 0.05368 0.05537 0.06803 Eigenvalues --- 0.07214 0.10157 0.11200 0.11321 0.12161 Eigenvalues --- 0.12392 0.14416 0.15986 0.16001 0.16013 Eigenvalues --- 0.19187 0.20494 0.22001 0.22304 0.23819 Eigenvalues --- 0.24165 0.24804 0.26798 0.31922 0.32631 Eigenvalues --- 0.32736 0.32845 0.33605 0.34883 0.34906 Eigenvalues --- 0.34958 0.35011 0.35760 0.36490 0.39835 Eigenvalues --- 0.42334 0.44369 0.45689 0.46410 0.48122 Eigenvalues --- 0.90106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.34700120D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99494 0.07322 -0.08550 -0.00306 0.02040 Iteration 1 RMS(Cart)= 0.00015883 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00002 -0.00003 -0.00003 -0.00006 2.63290 R2 2.64560 0.00001 0.00003 0.00001 0.00004 2.64564 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66244 0.00000 0.00003 -0.00001 0.00002 2.66247 R5 2.05760 0.00000 0.00000 0.00000 -0.00001 2.05760 R6 2.65463 -0.00001 -0.00003 -0.00002 -0.00004 2.65458 R7 2.81652 0.00000 0.00000 -0.00001 -0.00001 2.81652 R8 2.65765 0.00000 0.00003 0.00000 0.00003 2.65768 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84450 R10 2.63338 -0.00001 -0.00003 -0.00002 -0.00005 2.63333 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05948 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18858 -0.00002 0.00005 -0.00008 -0.00002 3.18855 R14 2.69690 0.00000 0.00001 -0.00001 -0.00001 2.69690 R15 2.76647 0.00002 0.00000 0.00003 0.00003 2.76650 R16 3.44492 0.00000 -0.00001 0.00000 -0.00001 3.44491 R17 2.10124 0.00000 -0.00002 0.00001 -0.00001 2.10123 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 2.09678 0.00000 0.00001 0.00000 0.00001 2.09679 R20 2.09413 -0.00001 0.00000 -0.00002 -0.00003 2.09410 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09565 0.00000 0.00002 0.00001 0.00003 2.09568 A3 2.09483 0.00000 -0.00002 -0.00001 -0.00003 2.09480 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A5 2.08673 0.00000 0.00002 0.00001 0.00003 2.08676 A6 2.08778 0.00000 -0.00002 -0.00001 -0.00003 2.08775 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05715 -0.00001 -0.00003 -0.00004 -0.00007 2.05708 A9 2.14540 0.00001 0.00003 0.00004 0.00007 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00001 -0.00001 0.00000 2.16006 A12 2.03651 0.00000 -0.00001 0.00001 0.00000 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10882 A14 2.08857 0.00000 -0.00002 -0.00001 -0.00004 2.08853 A15 2.08580 0.00000 0.00002 0.00001 0.00003 2.08583 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09645 0.00000 -0.00002 0.00000 -0.00003 2.09642 A18 2.09727 0.00000 0.00002 0.00001 0.00004 2.09730 A19 2.05603 0.00000 -0.00002 -0.00002 -0.00004 2.05598 A20 1.91648 -0.00001 -0.00001 -0.00005 -0.00006 1.91642 A21 1.69651 0.00001 0.00003 0.00003 0.00006 1.69657 A22 1.87773 0.00000 -0.00003 -0.00002 -0.00005 1.87768 A23 2.00165 -0.00001 -0.00002 -0.00006 -0.00008 2.00157 A24 1.92875 0.00000 0.00002 0.00000 0.00002 1.92876 A25 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A26 1.88233 0.00000 0.00001 0.00001 0.00002 1.88235 A27 1.78354 0.00000 -0.00001 0.00002 0.00002 1.78355 A28 1.90893 0.00000 0.00000 0.00002 0.00002 1.90895 A29 1.98430 -0.00001 0.00001 -0.00002 -0.00001 1.98429 A30 1.91349 0.00000 0.00000 -0.00001 -0.00002 1.91347 A31 1.93638 0.00001 -0.00001 0.00004 0.00003 1.93641 A32 1.87492 0.00001 0.00000 0.00006 0.00006 1.87498 A33 1.89555 0.00000 0.00001 0.00001 0.00002 1.89557 A34 1.85368 -0.00001 0.00000 -0.00009 -0.00009 1.85359 D1 -0.00021 0.00000 0.00001 -0.00002 -0.00001 -0.00022 D2 -3.13877 0.00000 0.00001 0.00003 0.00004 -3.13873 D3 3.13933 0.00000 0.00000 -0.00009 -0.00009 3.13924 D4 0.00077 0.00000 0.00001 -0.00004 -0.00004 0.00073 D5 0.00189 0.00000 -0.00003 -0.00002 -0.00005 0.00183 D6 3.14084 0.00000 -0.00003 -0.00005 -0.00008 3.14076 D7 -3.13765 0.00000 -0.00002 0.00005 0.00003 -3.13763 D8 0.00130 0.00000 -0.00002 0.00001 0.00000 0.00130 D9 0.00008 0.00000 0.00002 0.00005 0.00007 0.00014 D10 3.12185 0.00000 0.00006 0.00007 0.00013 3.12198 D11 3.13863 0.00000 0.00002 0.00000 0.00002 3.13865 D12 -0.02278 0.00000 0.00005 0.00002 0.00008 -0.02270 D13 -0.00160 0.00000 -0.00004 -0.00003 -0.00007 -0.00167 D14 -3.11345 0.00000 -0.00005 0.00006 0.00002 -3.11343 D15 -3.12232 0.00000 -0.00007 -0.00005 -0.00012 -3.12244 D16 0.04901 0.00000 -0.00008 0.00004 -0.00004 0.04897 D17 2.75738 0.00000 0.00014 0.00012 0.00025 2.75764 D18 -1.42705 0.00000 0.00014 0.00018 0.00031 -1.42674 D19 0.61488 0.00000 0.00012 0.00009 0.00021 0.61509 D20 -0.40482 0.00000 0.00017 0.00014 0.00031 -0.40451 D21 1.69393 0.00000 0.00017 0.00020 0.00037 1.69430 D22 -2.54733 0.00000 0.00016 0.00011 0.00027 -2.54706 D23 0.00332 0.00000 0.00002 -0.00001 0.00001 0.00332 D24 -3.13608 0.00000 0.00002 0.00005 0.00007 -3.13602 D25 3.11724 0.00000 0.00003 -0.00010 -0.00007 3.11717 D26 -0.02216 0.00000 0.00003 -0.00004 -0.00001 -0.02217 D27 -0.23467 0.00000 -0.00005 -0.00021 -0.00026 -0.23493 D28 1.89723 0.00000 -0.00004 -0.00024 -0.00028 1.89695 D29 -2.25492 0.00000 -0.00003 -0.00021 -0.00024 -2.25515 D30 2.93588 0.00000 -0.00006 -0.00012 -0.00018 2.93570 D31 -1.21540 0.00000 -0.00005 -0.00015 -0.00020 -1.21560 D32 0.91564 0.00000 -0.00004 -0.00012 -0.00016 0.91548 D33 -0.00346 0.00000 0.00002 0.00004 0.00005 -0.00340 D34 3.14077 0.00000 0.00001 0.00007 0.00008 3.14086 D35 3.13595 0.00000 0.00001 -0.00002 -0.00001 3.13594 D36 -0.00301 0.00000 0.00001 0.00001 0.00002 -0.00298 D37 0.88443 0.00000 -0.00001 -0.00009 -0.00010 0.88433 D38 -1.06452 0.00000 0.00001 -0.00007 -0.00005 -1.06458 D39 0.84743 0.00000 0.00006 0.00020 0.00027 0.84770 D40 -1.30946 0.00000 0.00004 0.00024 0.00029 -1.30918 D41 2.96275 0.00000 0.00005 0.00021 0.00025 2.96300 D42 0.79665 0.00000 -0.00013 -0.00012 -0.00025 0.79640 D43 -1.32372 0.00000 -0.00013 -0.00014 -0.00027 -1.32399 D44 2.96143 0.00000 -0.00013 -0.00007 -0.00021 2.96122 D45 -1.18385 0.00000 -0.00012 -0.00008 -0.00020 -1.18404 D46 2.97896 0.00000 -0.00012 -0.00009 -0.00021 2.97875 D47 0.98093 0.00000 -0.00012 -0.00003 -0.00015 0.98078 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-6.129161D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.823 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0718 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5611 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2011 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.866 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.534 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7622 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8262 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6661 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5076 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7173 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1178 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1646 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8016 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.8063 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2027 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5861 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6861 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5091 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8312 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8496 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1892 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3738 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6921 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6349 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9463 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4252 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6072 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.208 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0121 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8383 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8702 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0439 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.108 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.957 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7743 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0747 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0044 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8688 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8305 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.305 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0917 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3877 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8958 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8083 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 157.9864 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7642 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2298 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1944 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.055 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9511 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.19 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6844 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.6045 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2698 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4456 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.7032 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.1971 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.2137 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6375 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4622 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.198 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9531 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6765 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1723 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6739 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9926 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5542 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -75.0267 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7528 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6449 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8437 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6774 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8294 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6821 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 56.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287871 2.061872 -3.933694 2 6 0 -3.446757 0.944334 -3.116899 3 6 0 -3.079162 0.985787 -1.757426 4 6 0 -2.546753 2.172751 -1.227305 5 6 0 -2.388742 3.294537 -2.060670 6 6 0 -2.757257 3.244015 -3.403635 7 1 0 -3.574046 2.015697 -4.983198 8 1 0 -3.857531 0.026986 -3.535591 9 1 0 -1.971110 4.214880 -1.652903 10 1 0 -2.630990 4.118758 -4.038617 11 8 0 -2.501979 1.267979 1.069700 12 16 0 -2.259025 -0.320568 0.555358 13 8 0 -0.872647 -0.493895 0.118236 14 6 0 -2.088355 2.320231 0.198834 15 1 0 -0.979423 2.386236 0.246746 16 1 0 -2.532208 3.215268 0.685038 17 6 0 -3.301328 -0.239222 -0.938032 18 1 0 -4.359652 -0.279615 -0.607184 19 1 0 -3.130003 -1.154328 -1.539081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393302 0.000000 3 C 2.436732 1.408905 0.000000 4 C 2.808218 2.426846 1.404767 0.000000 5 C 2.415805 2.785402 2.428778 1.406367 0.000000 6 C 1.399991 2.417883 2.813045 2.434816 1.393525 7 H 1.088801 2.155712 3.422168 3.897016 3.403167 8 H 2.150293 1.088837 2.164955 3.413302 3.874225 9 H 3.401664 3.875215 3.415516 2.163976 1.089827 10 H 2.161778 3.404704 3.901308 3.420163 2.156455 11 O 5.126582 4.304063 2.899209 2.469180 3.730814 12 S 5.185184 4.061546 2.779956 3.078525 4.464237 13 O 5.365015 4.377287 3.252118 3.424049 4.625839 14 C 4.310844 3.838285 2.566981 1.505241 2.478883 15 H 4.786463 4.413720 3.222866 2.162158 2.852256 16 H 4.820169 4.521976 3.351921 2.178098 2.750596 17 C 3.777460 2.483831 1.490440 2.543752 3.818453 18 H 4.206774 2.937703 2.136341 3.112114 4.332629 19 H 4.012859 2.644660 2.151825 3.392173 4.540256 6 7 8 9 10 6 C 0.000000 7 H 2.161233 0.000000 8 H 3.402541 2.476066 0.000000 9 H 2.150738 4.300777 4.964027 0.000000 10 H 1.088265 2.490874 4.301167 2.477159 0.000000 11 O 4.897000 6.192413 4.958456 4.047050 5.851366 12 S 5.350524 6.153294 4.405891 5.052683 6.399264 13 O 5.470585 6.294461 4.746714 5.149380 6.453508 14 C 3.778702 5.399396 4.725980 2.651861 4.635207 15 H 4.149912 5.849931 5.306189 2.817100 4.908528 16 H 4.094963 5.886705 5.453011 2.603848 4.810298 17 C 4.302110 4.639225 2.669746 4.703142 5.390266 18 H 4.775330 5.003513 2.986922 5.196071 5.840265 19 H 4.791756 4.701934 2.431224 5.494032 5.856802 11 12 13 14 15 11 O 0.000000 12 S 1.687322 0.000000 13 O 2.581513 1.463954 0.000000 14 C 1.427140 2.670217 3.066553 0.000000 15 H 2.060565 3.009885 2.884973 1.111927 0.000000 16 H 1.985148 3.548743 4.102840 1.111076 1.813983 17 C 2.634692 1.822972 2.660648 3.051978 3.699726 18 H 2.942437 2.401211 3.568102 3.545089 4.388839 19 H 3.614931 2.416699 2.877243 4.022181 4.511071 16 17 18 19 16 H 0.000000 17 C 3.893507 0.000000 18 H 4.150132 1.109569 0.000000 19 H 4.939375 1.108166 1.773582 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 -2.958148 -0.860447 -0.129010 2 6 0 -1.718927 -1.443705 0.126784 3 6 0 -0.559160 -0.652388 0.244122 4 6 0 -0.662810 0.741125 0.100078 5 6 0 -1.918007 1.319753 -0.159804 6 6 0 -3.059600 0.528511 -0.272114 7 1 0 -3.846275 -1.483775 -0.219453 8 1 0 -1.645993 -2.524747 0.234459 9 1 0 -2.000051 2.400143 -0.277068 10 1 0 -4.025651 0.987696 -0.472650 11 8 0 1.707689 1.098834 0.691370 12 16 0 2.201808 -0.385655 0.059551 13 8 0 2.225310 -0.319302 -1.402710 14 6 0 0.512315 1.679124 0.170724 15 1 0 0.743586 2.090378 -0.836135 16 1 0 0.330651 2.516482 0.878057 17 6 0 0.727533 -1.342301 0.543874 18 1 0 0.801089 -1.537064 1.633736 19 1 0 0.770548 -2.332914 0.049033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488423 0.7368990 0.6155765 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847927 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850819 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784089 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691561 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019434 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852907 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805160 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807120 Mulliken charges: 1 1 C -0.119038 2 C -0.201229 3 C 0.103061 4 C -0.092846 5 C -0.142146 6 C -0.158017 7 H 0.145600 8 H 0.152073 9 H 0.147640 10 H 0.149181 11 O -0.572260 12 S 1.215911 13 O -0.691561 14 C -0.019434 15 H 0.147093 16 H 0.155222 17 C -0.606970 18 H 0.194840 19 H 0.192880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049156 3 C 0.103061 4 C -0.092846 5 C 0.005494 6 C -0.008836 11 O -0.572260 12 S 1.215911 13 O -0.691561 14 C 0.282881 17 C -0.219250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9227 Z= 2.6669 Tot= 3.1696 N-N= 3.431202791022D+02 E-N=-6.145711956427D+02 KE=-3.440779426464D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|ZWL115|23-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-3.287871425,2.0618718972,-3.9336939365|C ,-3.4467567383,0.9443340619,-3.1168990999|C,-3.0791617134,0.9857865901 ,-1.7574256773|C,-2.5467526099,2.1727507011,-1.2273052659|C,-2.3887415 665,3.2945365777,-2.0606703853|C,-2.7572570128,3.244014656,-3.40363526 55|H,-3.5740462775,2.0156974104,-4.9831983006|H,-3.8575305983,0.026985 9154,-3.5355910957|H,-1.9711095507,4.2148803433,-1.6529025768|H,-2.630 9900646,4.1187579839,-4.0386168785|O,-2.501979028,1.2679791502,1.06969 96954|S,-2.2590249026,-0.3205681178,0.5553578691|O,-0.8726471603,-0.49 38954246,0.1182356623|C,-2.0883546662,2.320231317,0.1988337874|H,-0.97 94225962,2.3862355246,0.2467463064|H,-2.5322079096,3.2152675728,0.6850 379585|C,-3.3013278216,-0.2392220434,-0.9380320149|H,-4.3596519899,-0. 2796152067,-0.6071836142|H,-3.1300029286,-1.1543280893,-1.5390809881|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=2.407e-009|RMSF= 9.272e-006|Dipole=-1.2030918,0.1628774,-0.2847806|PG=C01 [X(C8H8O2S1)] ||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 12:51:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.287871425,2.0618718972,-3.9336939365 C,0,-3.4467567383,0.9443340619,-3.1168990999 C,0,-3.0791617134,0.9857865901,-1.7574256773 C,0,-2.5467526099,2.1727507011,-1.2273052659 C,0,-2.3887415665,3.2945365777,-2.0606703853 C,0,-2.7572570128,3.244014656,-3.4036352655 H,0,-3.5740462775,2.0156974104,-4.9831983006 H,0,-3.8575305983,0.0269859154,-3.5355910957 H,0,-1.9711095507,4.2148803433,-1.6529025768 H,0,-2.6309900646,4.1187579839,-4.0386168785 O,0,-2.501979028,1.2679791502,1.0696996954 S,0,-2.2590249026,-0.3205681178,0.5553578691 O,0,-0.8726471603,-0.4938954246,0.1182356623 C,0,-2.0883546662,2.320231317,0.1988337874 H,0,-0.9794225962,2.3862355246,0.2467463064 H,0,-2.5322079096,3.2152675728,0.6850379585 C,0,-3.3013278216,-0.2392220434,-0.9380320149 H,0,-4.3596519899,-0.2796152067,-0.6071836142 H,0,-3.1300029286,-1.1543280893,-1.5390809881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.823 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9031 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0718 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.025 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8179 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5611 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6209 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2011 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.866 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9225 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.534 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7622 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8262 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6661 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5076 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7173 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1178 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1646 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.8016 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.8063 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.2027 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5861 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6861 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5091 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8312 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8496 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1892 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3738 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.6921 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6349 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9463 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4252 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6072 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.208 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0121 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8383 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8702 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0439 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.108 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.957 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7743 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0747 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0044 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8688 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8305 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.305 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0917 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.3877 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.8958 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8083 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 157.9864 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.7642 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2298 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1944 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.055 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.9511 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.19 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6844 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.6045 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2698 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -13.4456 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.7032 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.1971 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 168.2137 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6375 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4622 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.198 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9531 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6765 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1723 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6739 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -60.9926 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 48.5542 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -75.0267 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.7528 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 45.6449 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -75.8437 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 169.6774 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -67.8294 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 170.6821 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 56.2032 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287871 2.061872 -3.933694 2 6 0 -3.446757 0.944334 -3.116899 3 6 0 -3.079162 0.985787 -1.757426 4 6 0 -2.546753 2.172751 -1.227305 5 6 0 -2.388742 3.294537 -2.060670 6 6 0 -2.757257 3.244015 -3.403635 7 1 0 -3.574046 2.015697 -4.983198 8 1 0 -3.857531 0.026986 -3.535591 9 1 0 -1.971110 4.214880 -1.652903 10 1 0 -2.630990 4.118758 -4.038617 11 8 0 -2.501979 1.267979 1.069700 12 16 0 -2.259025 -0.320568 0.555358 13 8 0 -0.872647 -0.493895 0.118236 14 6 0 -2.088355 2.320231 0.198834 15 1 0 -0.979423 2.386236 0.246746 16 1 0 -2.532208 3.215268 0.685038 17 6 0 -3.301328 -0.239222 -0.938032 18 1 0 -4.359652 -0.279615 -0.607184 19 1 0 -3.130003 -1.154328 -1.539081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393302 0.000000 3 C 2.436732 1.408905 0.000000 4 C 2.808218 2.426846 1.404767 0.000000 5 C 2.415805 2.785402 2.428778 1.406367 0.000000 6 C 1.399991 2.417883 2.813045 2.434816 1.393525 7 H 1.088801 2.155712 3.422168 3.897016 3.403167 8 H 2.150293 1.088837 2.164955 3.413302 3.874225 9 H 3.401664 3.875215 3.415516 2.163976 1.089827 10 H 2.161778 3.404704 3.901308 3.420163 2.156455 11 O 5.126582 4.304063 2.899209 2.469180 3.730814 12 S 5.185184 4.061546 2.779956 3.078525 4.464237 13 O 5.365015 4.377287 3.252118 3.424049 4.625839 14 C 4.310844 3.838285 2.566981 1.505241 2.478883 15 H 4.786463 4.413720 3.222866 2.162158 2.852256 16 H 4.820169 4.521976 3.351921 2.178098 2.750596 17 C 3.777460 2.483831 1.490440 2.543752 3.818453 18 H 4.206774 2.937703 2.136341 3.112114 4.332629 19 H 4.012859 2.644660 2.151825 3.392173 4.540256 6 7 8 9 10 6 C 0.000000 7 H 2.161233 0.000000 8 H 3.402541 2.476066 0.000000 9 H 2.150738 4.300777 4.964027 0.000000 10 H 1.088265 2.490874 4.301167 2.477159 0.000000 11 O 4.897000 6.192413 4.958456 4.047050 5.851366 12 S 5.350524 6.153294 4.405891 5.052683 6.399264 13 O 5.470585 6.294461 4.746714 5.149380 6.453508 14 C 3.778702 5.399396 4.725980 2.651861 4.635207 15 H 4.149912 5.849931 5.306189 2.817100 4.908528 16 H 4.094963 5.886705 5.453011 2.603848 4.810298 17 C 4.302110 4.639225 2.669746 4.703142 5.390266 18 H 4.775330 5.003513 2.986922 5.196071 5.840265 19 H 4.791756 4.701934 2.431224 5.494032 5.856802 11 12 13 14 15 11 O 0.000000 12 S 1.687322 0.000000 13 O 2.581513 1.463954 0.000000 14 C 1.427140 2.670217 3.066553 0.000000 15 H 2.060565 3.009885 2.884973 1.111927 0.000000 16 H 1.985148 3.548743 4.102840 1.111076 1.813983 17 C 2.634692 1.822972 2.660648 3.051978 3.699726 18 H 2.942437 2.401211 3.568102 3.545089 4.388839 19 H 3.614931 2.416699 2.877243 4.022181 4.511071 16 17 18 19 16 H 0.000000 17 C 3.893507 0.000000 18 H 4.150132 1.109569 0.000000 19 H 4.939375 1.108166 1.773582 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 -2.958148 -0.860447 -0.129010 2 6 0 -1.718927 -1.443705 0.126784 3 6 0 -0.559160 -0.652388 0.244122 4 6 0 -0.662810 0.741125 0.100078 5 6 0 -1.918007 1.319753 -0.159804 6 6 0 -3.059600 0.528511 -0.272114 7 1 0 -3.846275 -1.483775 -0.219453 8 1 0 -1.645993 -2.524747 0.234459 9 1 0 -2.000051 2.400143 -0.277068 10 1 0 -4.025651 0.987696 -0.472650 11 8 0 1.707689 1.098834 0.691370 12 16 0 2.201808 -0.385655 0.059551 13 8 0 2.225310 -0.319302 -1.402710 14 6 0 0.512315 1.679124 0.170724 15 1 0 0.743586 2.090378 -0.836135 16 1 0 0.330651 2.516482 0.878057 17 6 0 0.727533 -1.342301 0.543874 18 1 0 0.801089 -1.537064 1.633736 19 1 0 0.770548 -2.332914 0.049033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488423 0.7368990 0.6155765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1202791022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082621496E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847927 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850819 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784089 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691561 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019434 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852907 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805160 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807120 Mulliken charges: 1 1 C -0.119038 2 C -0.201229 3 C 0.103061 4 C -0.092846 5 C -0.142146 6 C -0.158017 7 H 0.145600 8 H 0.152073 9 H 0.147640 10 H 0.149181 11 O -0.572260 12 S 1.215911 13 O -0.691561 14 C -0.019434 15 H 0.147093 16 H 0.155222 17 C -0.606970 18 H 0.194840 19 H 0.192880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049156 3 C 0.103061 4 C -0.092846 5 C 0.005494 6 C -0.008836 11 O -0.572260 12 S 1.215911 13 O -0.691561 14 C 0.282881 17 C -0.219250 APT charges: 1 1 C -0.133469 2 C -0.242705 3 C 0.192392 4 C -0.109824 5 C -0.124408 6 C -0.241847 7 H 0.180706 8 H 0.178509 9 H 0.170480 10 H 0.188374 11 O -0.781158 12 S 1.564374 13 O -0.775196 14 C 0.083874 15 H 0.113367 16 H 0.131713 17 C -0.813793 18 H 0.200772 19 H 0.217850 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047237 2 C -0.064196 3 C 0.192392 4 C -0.109824 5 C 0.046072 6 C -0.053472 11 O -0.781158 12 S 1.564374 13 O -0.775196 14 C 0.328954 17 C -0.395172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9227 Z= 2.6669 Tot= 3.1696 N-N= 3.431202791022D+02 E-N=-6.145711956466D+02 KE=-3.440779426367D+01 Exact polarizability: 119.851 0.596 102.528 1.168 -0.674 50.090 Approx polarizability: 87.928 -0.840 93.852 2.988 -0.605 44.291 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 --- -1.2735 -0.4542 -0.0841 0.1698 1.2010 1.8220 Low frequencies --- 27.8916 97.2270 141.3018 Diagonal vibrational polarizability: 184.8404994 48.9539758 59.0277079 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 -- 27.8915 97.2270 141.3018 Red. masses -- 4.1165 5.3653 2.9701 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.7017 9.0872 11.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.13 -0.01 0.02 0.14 0.04 0.00 -0.07 2 6 -0.05 0.01 0.02 -0.04 0.01 0.22 0.04 -0.02 -0.12 3 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 0.03 -0.01 -0.03 4 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 0.03 -0.01 -0.02 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 0.02 0.01 0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 0.02 0.01 0.09 7 1 -0.09 0.04 0.22 -0.05 0.05 0.28 0.05 -0.01 -0.15 8 1 -0.06 0.01 0.02 -0.09 0.02 0.41 0.05 -0.03 -0.21 9 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 0.01 0.02 0.18 10 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 0.02 0.19 11 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 -0.02 -0.01 0.06 12 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 13 8 0.25 0.06 0.08 -0.14 0.29 -0.03 -0.18 0.11 0.03 14 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 0.08 -0.05 -0.22 15 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 0.17 -0.39 -0.34 16 1 -0.01 0.11 -0.37 0.00 -0.03 -0.05 0.10 0.19 -0.50 17 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 0.01 0.01 0.11 18 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 -0.04 0.16 0.14 19 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 0.03 -0.06 0.25 4 5 6 A A A Frequencies -- 225.5075 254.8625 294.3743 Red. masses -- 3.1033 3.3802 7.3370 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3594 3.3154 19.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 2 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 4 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 7 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 8 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 9 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 10 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 11 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 12 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 13 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 14 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 15 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 16 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 17 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 18 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 19 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 7 8 9 A A A Frequencies -- 338.9553 392.9988 410.1052 Red. masses -- 5.8821 9.0050 2.4855 Frc consts -- 0.3982 0.8194 0.2463 IR Inten -- 20.3375 26.3066 12.1110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 -0.19 -0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 -0.05 -0.01 -0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 -0.22 0.02 -0.09 0.05 -0.13 -0.03 0.03 0.18 4 6 0.01 -0.21 0.03 -0.12 0.04 0.00 -0.05 0.03 0.20 5 6 0.11 -0.02 0.02 -0.20 -0.03 0.02 0.00 -0.01 -0.15 6 6 0.02 0.14 -0.01 -0.20 -0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 0.24 -0.04 -0.17 -0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 -0.06 -0.03 -0.10 0.06 0.09 0.09 -0.04 -0.55 9 1 0.28 -0.01 0.05 -0.25 -0.03 0.11 0.06 -0.05 -0.54 10 1 0.08 0.26 -0.02 -0.18 -0.07 -0.24 -0.03 -0.01 0.05 11 8 -0.09 0.02 0.16 0.25 -0.01 0.01 0.02 0.00 0.00 12 16 0.07 0.19 -0.06 0.31 0.01 0.07 0.01 0.00 -0.01 13 8 0.02 -0.16 -0.08 -0.22 -0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 -0.13 -0.01 0.09 -0.17 0.05 0.01 -0.03 0.00 15 1 -0.04 -0.26 -0.07 0.09 -0.24 0.01 -0.05 -0.26 -0.12 16 1 -0.20 -0.02 -0.18 0.16 -0.14 0.03 0.12 0.14 -0.17 17 6 0.10 0.00 0.05 0.02 0.20 -0.10 0.00 0.00 0.00 18 1 0.18 0.19 0.08 -0.12 0.14 -0.10 0.11 -0.19 -0.05 19 1 0.26 -0.04 0.18 0.07 0.24 -0.19 -0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0406 454.8227 568.7194 Red. masses -- 6.2546 2.7000 6.2541 Frc consts -- 0.7039 0.3291 1.1918 IR Inten -- 21.7269 1.4274 1.5835 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.08 0.02 0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 0.03 0.06 -0.01 -0.08 -0.03 0.31 -0.07 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 0.18 0.00 0.05 4 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 0.14 0.01 -0.03 5 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 0.05 0.02 -0.19 -0.25 -0.03 -0.08 7 1 0.17 0.06 -0.25 -0.04 0.08 0.57 -0.09 -0.17 0.13 8 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 -0.05 0.28 -0.11 9 1 0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 -0.26 0.17 10 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 11 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 12 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 13 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 14 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 15 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 16 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 17 6 0.16 -0.11 0.05 0.03 -0.03 0.00 0.10 -0.21 0.10 18 1 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 19 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 13 14 15 A A A Frequencies -- 613.9004 639.1845 663.1519 Red. masses -- 6.2134 3.4233 5.8152 Frc consts -- 1.3797 0.8240 1.5067 IR Inten -- 36.0380 26.3245 68.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.01 0.02 0.01 0.08 0.02 0.00 0.06 2 6 0.15 0.04 0.05 0.03 -0.01 -0.08 -0.02 -0.10 -0.06 3 6 0.14 -0.03 -0.09 -0.03 0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 -0.06 -0.02 0.00 -0.02 -0.22 -0.01 -0.04 -0.19 5 6 -0.18 0.07 -0.07 -0.05 0.05 0.07 -0.02 0.07 0.05 6 6 -0.19 0.10 -0.02 -0.01 0.00 -0.08 0.05 0.02 -0.05 7 1 0.28 -0.02 0.01 0.00 0.01 0.22 -0.05 0.09 0.12 8 1 0.02 0.05 0.24 0.09 -0.04 -0.36 0.01 -0.12 -0.34 9 1 -0.07 0.08 -0.04 -0.10 0.07 0.39 -0.05 0.09 0.32 10 1 -0.30 -0.09 0.10 -0.02 -0.06 -0.20 0.04 -0.04 -0.13 11 8 0.21 0.17 0.10 0.07 -0.14 -0.04 -0.03 0.32 0.17 12 16 -0.13 -0.02 -0.02 -0.05 0.10 0.01 0.09 -0.18 -0.05 13 8 0.05 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.05 14 6 -0.03 -0.24 0.07 0.06 -0.12 -0.04 -0.08 0.08 -0.03 15 1 -0.03 -0.48 -0.05 0.19 0.14 0.10 -0.03 0.23 0.06 16 1 -0.13 -0.07 -0.18 0.00 -0.32 0.19 -0.46 0.01 -0.02 17 6 0.08 -0.08 0.01 -0.03 0.00 0.10 -0.01 0.03 0.02 18 1 0.05 -0.07 0.02 0.11 -0.34 0.00 0.13 -0.21 -0.04 19 1 0.12 -0.12 0.07 -0.06 0.15 -0.23 -0.17 0.10 -0.20 16 17 18 A A A Frequencies -- 746.9290 792.7653 828.0868 Red. masses -- 4.9302 1.2671 4.6021 Frc consts -- 1.6206 0.4692 1.8594 IR Inten -- 22.7526 47.8385 13.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 2 6 -0.03 -0.05 -0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 3 6 -0.03 0.01 -0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 -0.06 0.08 0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 5 6 -0.06 0.16 -0.05 -0.03 0.02 0.04 0.06 0.12 0.02 6 6 0.06 -0.03 0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 7 1 -0.07 0.02 0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 8 1 -0.03 -0.03 0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 9 1 -0.17 0.15 0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 10 1 -0.03 -0.13 0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 11 8 0.03 0.03 0.02 0.01 0.00 0.01 -0.02 0.06 0.00 12 16 0.12 0.08 -0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 13 8 0.02 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 14 6 0.01 0.06 0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 15 1 0.02 -0.06 -0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 16 1 0.11 0.15 -0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 17 6 -0.21 -0.38 0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 18 1 -0.31 -0.39 0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 1 -0.22 -0.32 0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8601 873.4827 897.5030 Red. masses -- 1.9682 2.7166 1.4066 Frc consts -- 0.8474 1.2212 0.6675 IR Inten -- 41.2731 16.6239 10.1654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.10 0.03 0.01 0.02 -0.01 -0.06 2 6 -0.03 0.01 0.02 0.06 0.09 0.04 0.02 0.01 -0.09 3 6 0.00 -0.02 0.09 -0.02 0.09 0.05 -0.01 0.01 0.05 4 6 -0.04 0.03 -0.02 0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 -0.05 0.06 -0.15 -0.02 -0.02 0.01 0.09 6 6 0.05 -0.04 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 0.01 0.11 0.16 -0.07 0.05 -0.05 0.02 0.43 8 1 0.00 -0.02 -0.20 0.19 0.07 -0.25 -0.06 0.06 0.51 9 1 -0.16 0.12 0.26 0.11 -0.10 0.32 0.09 -0.05 -0.53 10 1 -0.03 -0.03 0.31 -0.03 0.08 0.26 0.03 -0.02 -0.18 11 8 0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 0.02 12 16 -0.02 0.01 0.01 0.04 0.03 0.00 0.00 0.01 0.00 13 8 -0.02 -0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 0.02 0.01 -0.06 -0.11 0.00 0.01 -0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 -0.08 -0.01 0.04 0.19 0.05 16 1 0.05 0.04 -0.01 -0.16 -0.12 0.01 -0.11 -0.19 0.12 17 6 0.10 -0.10 -0.15 -0.22 -0.03 -0.11 -0.02 -0.02 -0.05 18 1 0.38 0.47 -0.03 -0.22 0.38 -0.02 0.12 0.18 -0.02 19 1 0.02 -0.33 0.40 -0.43 -0.16 0.22 -0.12 -0.10 0.11 22 23 24 A A A Frequencies -- 943.8501 971.1572 984.4290 Red. masses -- 1.6090 1.7347 1.7161 Frc consts -- 0.8445 0.9640 0.9798 IR Inten -- 2.2861 8.7326 0.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 2 6 -0.02 0.01 0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 3 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 -0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 0.15 7 1 -0.04 0.01 0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 8 1 0.08 -0.04 -0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 9 1 0.03 -0.01 -0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 10 1 -0.09 0.03 0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 11 8 0.00 0.01 0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 -0.03 -0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 15 1 0.05 0.35 0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 16 1 -0.12 -0.29 0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 17 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.10 0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 19 1 0.15 0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0282 1070.2496 1092.9116 Red. masses -- 2.3402 5.3175 1.7061 Frc consts -- 1.5435 3.5886 1.2007 IR Inten -- 94.3408 125.2180 40.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 2 6 -0.08 -0.04 0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 3 6 0.06 0.07 -0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 0.05 -0.05 0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 5 6 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 6 6 0.01 0.08 -0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 -0.12 0.14 -0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 8 1 0.13 -0.04 -0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 9 1 0.15 0.01 -0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 10 1 -0.07 -0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 11 8 -0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 12 16 0.00 0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 -0.01 -0.01 0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 15 1 -0.03 0.01 -0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 16 1 -0.06 -0.01 -0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 17 6 0.00 0.01 0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 18 1 0.66 -0.12 -0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 19 1 -0.58 0.05 -0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 28 29 30 A A A Frequencies -- 1114.5455 1151.5078 1155.3845 Red. masses -- 5.7766 1.2209 1.3541 Frc consts -- 4.2278 0.9538 1.0650 IR Inten -- 37.1160 4.8679 4.0724 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 2 6 0.02 0.11 -0.01 0.00 0.04 0.00 0.05 -0.05 0.01 3 6 0.05 -0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 -0.10 0.04 -0.01 -0.06 -0.03 -0.03 0.01 0.01 5 6 0.01 0.00 -0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.05 0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 1 0.08 -0.05 0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 8 1 -0.24 0.07 -0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 9 1 -0.07 -0.01 0.03 0.28 0.07 0.01 0.39 0.09 0.06 10 1 0.07 -0.07 0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 11 8 0.28 -0.18 0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 16 1 -0.61 0.10 -0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 17 6 -0.09 0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 18 1 0.05 0.05 -0.01 0.04 0.06 0.00 0.09 0.00 0.00 19 1 -0.03 0.10 -0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.5040 1204.4503 1235.0126 Red. masses -- 1.3674 1.1580 1.1518 Frc consts -- 1.0887 0.9898 1.0351 IR Inten -- 22.2002 39.4027 43.9512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 0.01 -0.01 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.06 -0.01 -0.01 4 6 -0.02 0.06 -0.03 0.02 0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 -0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 0.38 -0.08 -0.06 0.12 -0.02 -0.14 0.21 -0.04 8 1 0.27 -0.03 0.05 0.27 0.04 0.02 0.35 0.05 0.05 9 1 -0.26 -0.09 -0.05 -0.05 -0.01 -0.01 0.28 0.01 0.04 10 1 0.24 0.48 -0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 11 8 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 13 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.07 -0.01 -0.04 -0.01 -0.01 0.00 -0.02 0.01 -0.01 15 1 -0.42 0.00 -0.11 0.02 0.01 0.01 0.04 -0.08 -0.03 16 1 0.29 -0.07 0.13 -0.03 0.01 -0.02 -0.01 -0.05 0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 0.04 -0.04 0.04 -0.02 18 1 -0.02 -0.05 0.00 0.40 0.48 0.08 0.24 -0.42 -0.12 19 1 0.10 -0.04 0.06 0.45 0.22 -0.46 0.27 -0.16 0.39 34 35 36 A A A Frequencies -- 1242.6933 1245.3230 1275.8161 Red. masses -- 1.1655 1.2200 1.4349 Frc consts -- 1.0605 1.1147 1.3761 IR Inten -- 19.2114 4.0983 45.5718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.05 -0.04 0.01 2 6 0.05 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.05 0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 0.01 7 1 -0.24 0.32 -0.07 0.22 -0.28 0.06 -0.02 0.06 -0.01 8 1 0.14 0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 0.27 0.02 0.04 -0.29 -0.03 -0.05 0.20 -0.01 0.04 10 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 11 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 0.01 0.00 0.01 0.00 15 1 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 16 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 17 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 0.02 -0.02 18 1 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 19 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.1294 1304.3009 1347.7685 Red. masses -- 2.0793 1.3126 4.2151 Frc consts -- 2.0139 1.3157 4.5111 IR Inten -- 33.0657 16.5018 1.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 -0.01 2 6 -0.01 -0.06 0.00 0.06 0.00 0.01 0.14 -0.11 0.03 3 6 -0.06 0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 0.05 4 6 0.05 0.16 -0.01 -0.04 0.01 -0.01 0.21 0.05 0.03 5 6 0.03 -0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 -0.03 7 1 0.06 -0.10 0.02 -0.17 0.21 -0.05 -0.32 0.16 -0.07 8 1 -0.60 -0.10 -0.09 -0.34 -0.03 -0.05 -0.42 -0.15 -0.05 9 1 0.65 0.02 0.11 0.33 0.04 0.05 -0.45 0.10 -0.08 10 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 -0.03 11 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 -0.03 0.11 0.02 0.03 -0.13 -0.06 -0.02 15 1 0.05 0.01 0.03 -0.50 0.07 -0.09 0.14 -0.09 0.01 16 1 0.09 -0.04 0.02 -0.52 0.05 -0.20 0.14 -0.07 0.09 17 6 0.09 -0.07 0.02 -0.06 0.01 -0.01 -0.17 0.07 -0.03 18 1 -0.01 0.10 0.04 0.12 -0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 0.01 -0.09 0.18 0.00 0.04 0.13 0.03 0.03 40 41 42 A A A Frequencies -- 1477.8514 1535.3518 1645.0687 Red. masses -- 4.6880 4.9086 10.4043 Frc consts -- 6.0325 6.8175 16.5895 IR Inten -- 18.4964 35.5259 0.9047 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.19 0.00 2 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 8 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.03 -0.04 0.01 9 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 10 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 16 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 17 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.6171 2647.9746 2663.5421 Red. masses -- 10.6693 1.0840 1.0861 Frc consts -- 17.0647 4.4783 4.5398 IR Inten -- 16.7706 51.2217 102.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 -0.01 16 1 0.15 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 0.08 18 1 0.06 -0.02 -0.03 0.00 0.00 0.01 -0.06 0.16 -0.71 19 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 -0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6312 2732.0633 2747.7622 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6092 4.7578 IR Inten -- 65.6165 102.8461 25.9207 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 8 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.36 -0.04 9 1 0.00 0.05 -0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 -0.20 0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 16 1 0.15 -0.62 -0.51 -0.01 0.03 0.02 0.00 0.02 0.02 17 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 19 1 0.00 -0.03 -0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.4925 2757.7544 2767.2869 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.3049 206.1608 130.5423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.50 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 8 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 9 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.34 0.04 10 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.866732449.102602931.79027 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73690 0.61558 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03397 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.89 203.30 324.45 366.69 (Kelvin) 423.54 487.68 565.44 590.05 628.80 654.39 818.26 883.26 919.64 954.13 1074.66 1140.61 1191.43 1229.95 1256.75 1291.31 1357.99 1397.28 1416.37 1522.26 1539.85 1572.45 1603.58 1656.76 1662.34 1672.58 1732.93 1776.91 1787.96 1791.74 1835.61 1844.70 1876.60 1939.14 2126.30 2209.03 2366.88 2370.55 3809.84 3832.24 3901.43 3930.82 3953.41 3960.22 3967.79 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137648D-45 -45.861230 -105.599385 Total V=0 0.294462D+17 16.469029 37.921340 Vib (Bot) 0.182909D-59 -59.737766 -137.551289 Vib (Bot) 1 0.742408D+01 0.870642 2.004728 Vib (Bot) 2 0.211193D+01 0.324679 0.747601 Vib (Bot) 3 0.143851D+01 0.157913 0.363608 Vib (Bot) 4 0.875103D+00 -0.057941 -0.133414 Vib (Bot) 5 0.764014D+00 -0.116899 -0.269169 Vib (Bot) 6 0.648068D+00 -0.188379 -0.433760 Vib (Bot) 7 0.548177D+00 -0.261079 -0.601157 Vib (Bot) 8 0.455841D+00 -0.341187 -0.785611 Vib (Bot) 9 0.431373D+00 -0.365147 -0.840782 Vib (Bot) 10 0.396479D+00 -0.401779 -0.925131 Vib (Bot) 11 0.375563D+00 -0.425318 -0.979330 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239748D+00 -0.620245 -1.428168 Vib (V=0) 0.391285D+03 2.592493 5.969436 Vib (V=0) 1 0.794089D+01 0.899869 2.072026 Vib (V=0) 2 0.267031D+01 0.426561 0.982194 Vib (V=0) 3 0.202293D+01 0.305981 0.704546 Vib (V=0) 4 0.150787D+01 0.178364 0.410699 Vib (V=0) 5 0.141308D+01 0.150167 0.345773 Vib (V=0) 6 0.131853D+01 0.120090 0.276518 Vib (V=0) 7 0.124196D+01 0.094106 0.216687 Vib (V=0) 8 0.117660D+01 0.070630 0.162631 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056188 0.129377 Vib (V=0) 11 0.112534D+01 0.051283 0.118083 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023050 0.053074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879066D+06 5.944022 13.686615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007924 -0.000019102 0.000008601 2 6 0.000001580 0.000009840 -0.000008036 3 6 0.000004102 0.000009102 0.000011530 4 6 -0.000008359 -0.000006439 -0.000001100 5 6 -0.000007113 -0.000002059 -0.000020463 6 6 0.000007174 0.000008542 0.000014610 7 1 0.000003188 0.000001391 0.000000467 8 1 0.000000663 0.000001186 0.000002724 9 1 0.000002098 0.000001678 0.000003218 10 1 0.000000680 -0.000002667 -0.000001128 11 8 0.000008229 -0.000016114 -0.000011757 12 16 -0.000027336 0.000020295 0.000010894 13 8 0.000020546 0.000002222 -0.000007598 14 6 0.000005237 0.000002357 0.000009578 15 1 -0.000000194 -0.000001947 -0.000000130 16 1 -0.000000994 0.000001631 -0.000000881 17 6 0.000013338 -0.000008998 -0.000010601 18 1 -0.000004197 -0.000004963 -0.000007857 19 1 -0.000010718 0.000004043 0.000007927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027336 RMS 0.000009272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021463 RMS 0.000004799 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09385 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19256 0.20705 0.24242 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35815 0.37866 0.40881 Eigenvalues --- 0.48208 0.49703 0.52472 0.53130 0.53989 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00002 0.00000 -0.00006 -0.00006 2.63290 R2 2.64560 0.00001 0.00000 0.00005 0.00005 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66244 0.00000 0.00000 0.00004 0.00004 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65463 -0.00001 0.00000 -0.00004 -0.00004 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65765 0.00000 0.00000 0.00004 0.00004 2.65769 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63338 -0.00001 0.00000 -0.00006 -0.00006 2.63332 R11 2.05948 0.00000 0.00000 0.00002 0.00002 2.05949 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 3.18858 -0.00002 0.00000 -0.00010 -0.00010 3.18848 R14 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R15 2.76647 0.00002 0.00000 0.00006 0.00006 2.76654 R16 3.44492 0.00000 0.00000 -0.00002 -0.00002 3.44490 R17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R20 2.09413 -0.00001 0.00000 -0.00004 -0.00004 2.09409 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09565 0.00000 0.00000 0.00004 0.00004 2.09569 A3 2.09483 0.00000 0.00000 -0.00004 -0.00004 2.09479 A4 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A5 2.08673 0.00000 0.00000 0.00003 0.00003 2.08676 A6 2.08778 0.00000 0.00000 -0.00004 -0.00004 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05715 -0.00001 0.00000 -0.00007 -0.00007 2.05707 A9 2.14540 0.00001 0.00000 0.00008 0.00008 2.14548 A10 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16006 0.00000 0.00000 0.00001 0.00001 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08857 0.00000 0.00000 -0.00005 -0.00005 2.08852 A15 2.08580 0.00000 0.00000 0.00004 0.00004 2.08584 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09645 0.00000 0.00000 -0.00003 -0.00003 2.09642 A18 2.09727 0.00000 0.00000 0.00004 0.00004 2.09731 A19 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A20 1.91648 -0.00001 0.00000 -0.00010 -0.00010 1.91639 A21 1.69651 0.00001 0.00000 0.00008 0.00008 1.69659 A22 1.87773 0.00000 0.00000 -0.00006 -0.00006 1.87767 A23 2.00165 -0.00001 0.00000 -0.00008 -0.00008 2.00157 A24 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A25 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A26 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A27 1.78354 0.00000 0.00000 0.00003 0.00003 1.78357 A28 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A29 1.98430 -0.00001 0.00000 -0.00005 -0.00005 1.98425 A30 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A31 1.93638 0.00001 0.00000 0.00007 0.00007 1.93645 A32 1.87492 0.00001 0.00000 0.00011 0.00011 1.87503 A33 1.89555 0.00000 0.00000 0.00004 0.00004 1.89559 A34 1.85368 -0.00001 0.00000 -0.00016 -0.00016 1.85352 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13933 0.00000 0.00000 -0.00009 -0.00009 3.13924 D4 0.00077 0.00000 0.00000 -0.00007 -0.00007 0.00070 D5 0.00189 0.00000 0.00000 -0.00003 -0.00003 0.00185 D6 3.14084 0.00000 0.00000 -0.00006 -0.00006 3.14078 D7 -3.13765 0.00000 0.00000 0.00003 0.00003 -3.13762 D8 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D9 0.00008 0.00000 0.00000 0.00006 0.00006 0.00014 D10 3.12185 0.00000 0.00000 0.00010 0.00010 3.12195 D11 3.13863 0.00000 0.00000 0.00004 0.00004 3.13867 D12 -0.02278 0.00000 0.00000 0.00008 0.00008 -0.02270 D13 -0.00160 0.00000 0.00000 -0.00004 -0.00004 -0.00164 D14 -3.11345 0.00000 0.00000 0.00005 0.00005 -3.11340 D15 -3.12232 0.00000 0.00000 -0.00008 -0.00008 -3.12240 D16 0.04901 0.00000 0.00000 0.00001 0.00001 0.04902 D17 2.75738 0.00000 0.00000 0.00016 0.00016 2.75754 D18 -1.42705 0.00000 0.00000 0.00026 0.00026 -1.42680 D19 0.61488 0.00000 0.00000 0.00009 0.00009 0.61497 D20 -0.40482 0.00000 0.00000 0.00020 0.00020 -0.40462 D21 1.69393 0.00000 0.00000 0.00030 0.00030 1.69423 D22 -2.54733 0.00000 0.00000 0.00013 0.00013 -2.54719 D23 0.00332 0.00000 0.00000 -0.00002 -0.00002 0.00330 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11724 0.00000 0.00000 -0.00010 -0.00010 3.11714 D26 -0.02216 0.00000 0.00000 -0.00006 -0.00006 -0.02222 D27 -0.23467 0.00000 0.00000 -0.00016 -0.00016 -0.23484 D28 1.89723 0.00000 0.00000 -0.00021 -0.00021 1.89702 D29 -2.25492 0.00000 0.00000 -0.00016 -0.00016 -2.25507 D30 2.93588 0.00000 0.00000 -0.00008 -0.00008 2.93580 D31 -1.21540 0.00000 0.00000 -0.00012 -0.00012 -1.21553 D32 0.91564 0.00000 0.00000 -0.00007 -0.00007 0.91557 D33 -0.00346 0.00000 0.00000 0.00005 0.00005 -0.00340 D34 3.14077 0.00000 0.00000 0.00008 0.00008 3.14086 D35 3.13595 0.00000 0.00000 0.00001 0.00001 3.13596 D36 -0.00301 0.00000 0.00000 0.00004 0.00004 -0.00297 D37 0.88443 0.00000 0.00000 -0.00007 -0.00007 0.88435 D38 -1.06452 0.00000 0.00000 -0.00002 -0.00002 -1.06454 D39 0.84743 0.00000 0.00000 0.00014 0.00014 0.84757 D40 -1.30946 0.00000 0.00000 0.00018 0.00018 -1.30928 D41 2.96275 0.00000 0.00000 0.00013 0.00013 2.96287 D42 0.79665 0.00000 0.00000 -0.00019 -0.00019 0.79646 D43 -1.32372 0.00000 0.00000 -0.00022 -0.00022 -1.32395 D44 2.96143 0.00000 0.00000 -0.00011 -0.00011 2.96132 D45 -1.18385 0.00000 0.00000 -0.00010 -0.00010 -1.18395 D46 2.97896 0.00000 0.00000 -0.00014 -0.00014 2.97883 D47 0.98093 0.00000 0.00000 -0.00002 -0.00002 0.98091 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-8.764500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.823 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0718 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5611 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2011 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.866 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.534 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7622 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8262 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6661 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5076 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7173 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1178 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1646 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8016 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.8063 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2027 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5861 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6861 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5091 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8312 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8496 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1892 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3738 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6921 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6349 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9463 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4252 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6072 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.208 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0121 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8383 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8702 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0439 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.108 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.957 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7743 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0747 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0044 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8688 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8305 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.305 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0917 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3877 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8958 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8083 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 157.9864 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7642 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2298 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1944 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.055 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9511 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.19 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6844 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.6045 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2698 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4456 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.7032 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.1971 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.2137 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6375 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4622 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.198 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9531 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6765 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1723 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6739 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9926 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5542 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -75.0267 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7528 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6449 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8437 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6774 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8294 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6821 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 12:51:07 2018.