Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 structures\Exercise_3_endo_product_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39319 0.04644 0. C -0.16161 -0.27394 0.57175 C 0.88857 0.65868 0.55905 C -0.54464 2.22666 -0.61897 C -1.58616 1.29823 -0.59576 H 2.31429 -0.76049 1.35949 H -2.20377 -0.68084 0.01193 H -0.01197 -1.25285 1.0234 C 2.21295 0.31628 1.13798 C 1.78137 2.95411 -0.06295 H -0.69662 3.19515 -1.09441 H -2.54548 1.54462 -1.04694 H 1.75383 3.57679 0.8571 O 3.232 0.13732 -1.31213 S 3.50948 0.82751 -0.05734 O 3.12499 2.45386 -0.10888 H 1.7105 3.61251 -0.95459 H 2.38603 0.84839 2.09199 C 0.69573 1.91819 -0.03979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,5) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,9) 1.4854 estimate D2E/DX2 ! ! R7 R(3,19) 1.4079 estimate D2E/DX2 ! ! R8 R(4,5) 1.3954 estimate D2E/DX2 ! ! R9 R(4,11) 1.0895 estimate D2E/DX2 ! ! R10 R(4,19) 1.4033 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,9) 1.104 estimate D2E/DX2 ! ! R13 R(9,15) 1.8361 estimate D2E/DX2 ! ! R14 R(9,18) 1.106 estimate D2E/DX2 ! ! R15 R(10,13) 1.1113 estimate D2E/DX2 ! ! R16 R(10,16) 1.4345 estimate D2E/DX2 ! ! R17 R(10,17) 1.1106 estimate D2E/DX2 ! ! R18 R(10,19) 1.5008 estimate D2E/DX2 ! ! R19 R(14,15) 1.4587 estimate D2E/DX2 ! ! R20 R(15,16) 1.672 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.1004 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9464 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2559 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8656 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8773 estimate D2E/DX2 ! ! A7 A(2,3,9) 120.6677 estimate D2E/DX2 ! ! A8 A(2,3,19) 119.6986 estimate D2E/DX2 ! ! A9 A(9,3,19) 119.6123 estimate D2E/DX2 ! ! A10 A(5,4,11) 119.6402 estimate D2E/DX2 ! ! A11 A(5,4,19) 120.4383 estimate D2E/DX2 ! ! A12 A(11,4,19) 119.921 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9474 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0276 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0234 estimate D2E/DX2 ! ! A16 A(3,9,6) 112.6364 estimate D2E/DX2 ! ! A17 A(3,9,15) 108.1606 estimate D2E/DX2 ! ! A18 A(3,9,18) 111.3961 estimate D2E/DX2 ! ! A19 A(6,9,15) 109.7175 estimate D2E/DX2 ! ! A20 A(6,9,18) 106.3688 estimate D2E/DX2 ! ! A21 A(15,9,18) 108.4869 estimate D2E/DX2 ! ! A22 A(13,10,16) 104.1891 estimate D2E/DX2 ! ! A23 A(13,10,17) 109.3235 estimate D2E/DX2 ! ! A24 A(13,10,19) 110.8587 estimate D2E/DX2 ! ! A25 A(16,10,17) 103.9337 estimate D2E/DX2 ! ! A26 A(16,10,19) 115.9354 estimate D2E/DX2 ! ! A27 A(17,10,19) 112.0509 estimate D2E/DX2 ! ! A28 A(9,15,14) 107.0943 estimate D2E/DX2 ! ! A29 A(9,15,16) 97.3844 estimate D2E/DX2 ! ! A30 A(14,15,16) 112.9533 estimate D2E/DX2 ! ! A31 A(10,16,15) 123.6166 estimate D2E/DX2 ! ! A32 A(3,19,4) 119.5571 estimate D2E/DX2 ! ! A33 A(3,19,10) 121.6676 estimate D2E/DX2 ! ! A34 A(4,19,10) 118.7715 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.3191 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -179.266 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9488 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3637 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 179.6191 estimate D2E/DX2 ! ! D7 D(7,1,5,4) -179.5683 estimate D2E/DX2 ! ! D8 D(7,1,5,12) -0.0106 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -178.6215 estimate D2E/DX2 ! ! D10 D(1,2,3,19) -0.3127 estimate D2E/DX2 ! ! D11 D(8,2,3,9) 0.9636 estimate D2E/DX2 ! ! D12 D(8,2,3,19) 179.2723 estimate D2E/DX2 ! ! D13 D(2,3,9,6) 11.7958 estimate D2E/DX2 ! ! D14 D(2,3,9,15) 133.2282 estimate D2E/DX2 ! ! D15 D(2,3,9,18) -107.6324 estimate D2E/DX2 ! ! D16 D(19,3,9,6) -166.5144 estimate D2E/DX2 ! ! D17 D(19,3,9,15) -45.082 estimate D2E/DX2 ! ! D18 D(19,3,9,18) 74.0574 estimate D2E/DX2 ! ! D19 D(2,3,19,4) -0.0711 estimate D2E/DX2 ! ! D20 D(2,3,19,10) 179.2097 estimate D2E/DX2 ! ! D21 D(9,3,19,4) 178.2557 estimate D2E/DX2 ! ! D22 D(9,3,19,10) -2.4635 estimate D2E/DX2 ! ! D23 D(11,4,5,1) 179.2808 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -0.2769 estimate D2E/DX2 ! ! D25 D(19,4,5,1) -0.4485 estimate D2E/DX2 ! ! D26 D(19,4,5,12) 179.9938 estimate D2E/DX2 ! ! D27 D(5,4,19,3) 0.4518 estimate D2E/DX2 ! ! D28 D(5,4,19,10) -178.8499 estimate D2E/DX2 ! ! D29 D(11,4,19,3) -179.2767 estimate D2E/DX2 ! ! D30 D(11,4,19,10) 1.4216 estimate D2E/DX2 ! ! D31 D(3,9,15,14) -57.5429 estimate D2E/DX2 ! ! D32 D(3,9,15,16) 59.2825 estimate D2E/DX2 ! ! D33 D(6,9,15,14) 65.6766 estimate D2E/DX2 ! ! D34 D(6,9,15,16) -177.4979 estimate D2E/DX2 ! ! D35 D(18,9,15,14) -178.507 estimate D2E/DX2 ! ! D36 D(18,9,15,16) -61.6815 estimate D2E/DX2 ! ! D37 D(13,10,16,15) 118.8449 estimate D2E/DX2 ! ! D38 D(17,10,16,15) -126.6742 estimate D2E/DX2 ! ! D39 D(19,10,16,15) -3.2529 estimate D2E/DX2 ! ! D40 D(13,10,19,3) -87.5199 estimate D2E/DX2 ! ! D41 D(13,10,19,4) 91.7664 estimate D2E/DX2 ! ! D42 D(16,10,19,3) 30.9701 estimate D2E/DX2 ! ! D43 D(16,10,19,4) -149.7436 estimate D2E/DX2 ! ! D44 D(17,10,19,3) 150.0412 estimate D2E/DX2 ! ! D45 D(17,10,19,4) -30.6725 estimate D2E/DX2 ! ! D46 D(9,15,16,10) -37.3711 estimate D2E/DX2 ! ! D47 D(14,15,16,10) 74.7631 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 -1.393189 0.046440 0.000000 2 6 0 -0.161611 -0.273935 0.571752 3 6 0 0.888573 0.658685 0.559052 4 6 0 -0.544643 2.226664 -0.618966 5 6 0 -1.586156 1.298232 -0.595763 6 1 0 2.314289 -0.760486 1.359485 7 1 0 -2.203772 -0.680844 0.011929 8 1 0 -0.011971 -1.252853 1.023396 9 6 0 2.212951 0.316277 1.137979 10 6 0 1.781367 2.954108 -0.062952 11 1 0 -0.696622 3.195152 -1.094411 12 1 0 -2.545482 1.544619 -1.046942 13 1 0 1.753828 3.576794 0.857099 14 8 0 3.232003 0.137316 -1.312129 15 16 0 3.509475 0.827511 -0.057337 16 8 0 3.124987 2.453858 -0.108878 17 1 0 1.710501 3.612515 -0.954591 18 1 0 2.386034 0.848392 2.091995 19 6 0 0.695727 1.918191 -0.039790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427719 1.404574 0.000000 4 C 2.420026 2.795983 2.429072 0.000000 5 C 1.399697 2.421596 2.804800 1.395447 0.000000 6 H 4.030474 2.643357 2.165042 4.583757 4.824395 7 H 1.089096 2.156246 3.414129 3.406514 2.160435 8 H 2.154824 1.088419 2.163463 3.884344 3.407018 9 C 3.791049 2.511475 1.485388 3.786919 4.289908 10 C 4.305381 3.820769 2.540263 2.499730 3.790254 11 H 3.405485 3.885473 3.417667 1.089548 2.153654 12 H 2.160650 3.407367 3.893177 2.156781 1.088382 13 H 4.806426 4.310272 3.058244 3.047062 4.296294 14 O 4.808570 3.903172 3.043815 4.371373 5.007551 15 S 4.964824 3.884045 2.697696 4.325382 5.145574 16 O 5.120686 4.325025 2.944541 3.711872 4.875182 17 H 4.822969 4.575917 3.419326 2.668127 4.043836 18 H 4.393415 3.171948 2.151347 4.223483 4.817125 19 C 2.805103 2.431960 1.407891 1.403253 2.429083 6 7 8 9 10 6 H 0.000000 7 H 4.715414 0.000000 8 H 2.401430 2.480776 0.000000 9 C 1.103971 4.665799 2.724991 0.000000 10 C 4.013171 5.394425 4.700504 2.930299 0.000000 11 H 5.543849 4.303352 4.973792 4.662306 2.694891 12 H 5.892518 2.488104 4.304745 5.378233 4.655805 13 H 4.402102 5.874044 5.145016 3.304642 1.111301 14 O 2.964080 5.654217 4.232093 2.659610 3.405746 15 S 2.440817 5.909410 4.230423 1.836060 2.740220 16 O 3.625649 6.183577 4.986207 2.637369 1.434459 17 H 4.984240 5.889705 5.527309 3.936558 1.110649 18 H 1.769239 5.266076 3.362672 1.106007 3.073021 19 C 3.428268 3.894195 3.418585 2.501047 1.500758 11 12 13 14 15 11 H 0.000000 12 H 2.478870 0.000000 13 H 3.155748 5.122419 0.000000 14 O 4.983157 5.952324 4.326726 0.000000 15 S 4.936851 6.177060 3.387779 1.458720 0.000000 16 O 4.015655 5.819012 2.018458 2.612591 1.671973 17 H 2.447035 4.732665 1.812560 3.810487 3.434766 18 H 5.016297 5.887063 3.060854 3.579016 2.425321 19 C 2.163675 3.414579 2.162164 3.350083 3.017792 16 17 18 19 16 O 0.000000 17 H 2.014569 0.000000 18 H 2.822661 4.168742 0.000000 19 C 2.488577 2.176548 2.923374 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 2.823331 -0.914203 0.155682 2 6 0 1.608918 -1.421589 -0.307013 3 6 0 0.509615 -0.567215 -0.492499 4 6 0 1.859724 1.302782 0.269544 5 6 0 2.950103 0.449601 0.443986 6 1 0 -0.839718 -2.205087 -0.921543 7 1 0 3.672223 -1.581373 0.298494 8 1 0 1.511093 -2.484747 -0.518625 9 6 0 -0.796288 -1.102497 -0.955606 10 6 0 -0.504429 1.760095 -0.401496 11 1 0 1.960539 2.361422 0.506678 12 1 0 3.896252 0.843091 0.810788 13 1 0 -0.514166 2.154175 -1.440532 14 8 0 -1.795125 -0.763936 1.485956 15 16 0 -2.114317 -0.397411 0.110587 16 8 0 -1.818673 1.214674 -0.219969 17 1 0 -0.466217 2.609297 0.313303 18 1 0 -1.001547 -0.814704 -2.003601 19 6 0 0.635858 0.804789 -0.202973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719983 0.7881947 0.6594014 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 344.5176261864 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) = -0.772083159114E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125178 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164455 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810778 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846203 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.609071 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010963 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860776 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.675143 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777257 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853546 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807124 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.111340 Mulliken charges: 1 1 C -0.111141 2 C -0.194252 3 C 0.100498 4 C -0.125178 5 C -0.164455 6 H 0.189222 7 H 0.145569 8 H 0.153797 9 C -0.609071 10 C -0.010963 11 H 0.147115 12 H 0.149910 13 H 0.139224 14 O -0.675143 15 S 1.222743 16 O -0.585864 17 H 0.146454 18 H 0.192876 19 C -0.111340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034429 2 C -0.040455 3 C 0.100498 4 C 0.021937 5 C -0.014545 9 C -0.226973 10 C 0.274715 14 O -0.675143 15 S 1.222743 16 O -0.585864 19 C -0.111340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 0.1606 Z= -3.7751 Tot= 3.8287 N-N= 3.445176261864D+02 E-N=-6.173572467223D+02 KE=-3.445381664762D+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 -0.000059342 0.000034749 0.000099062 2 6 -0.000042835 0.000026775 0.000033241 3 6 -0.000020593 -0.000042918 -0.000045818 4 6 -0.000027816 -0.000038498 -0.000018117 5 6 -0.000034209 0.000033608 0.000064691 6 1 -0.000001949 0.000006202 -0.000018031 7 1 0.000002766 0.000014128 0.000014392 8 1 -0.000003340 0.000005334 0.000004490 9 6 -0.000014189 -0.000083564 -0.000065814 10 6 0.000134016 0.000024616 -0.000185022 11 1 -0.000001879 -0.000005712 -0.000002804 12 1 0.000000725 0.000005059 0.000010870 13 1 0.000020986 -0.000099087 -0.000211197 14 8 0.000109207 0.000198827 -0.000022585 15 16 0.000074001 -0.000019976 0.000052210 16 8 -0.000216326 0.000117676 0.000249787 17 1 0.000058499 -0.000153811 0.000127128 18 1 -0.000004852 -0.000022457 -0.000016085 19 6 0.000027130 -0.000000952 -0.000070398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249787 RMS 0.000082203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263659 RMS 0.000093826 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21044 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33027 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39567 0.40418 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.14273399D-05 EMin= 1.07691698D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690485 RMS(Int)= 0.00002385 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R7 2.66053 -0.00002 0.00000 0.00021 0.00021 2.66074 R8 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R9 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R10 2.65176 0.00003 0.00000 0.00012 0.00012 2.65188 R11 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R12 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 R13 3.46965 0.00010 0.00000 0.00051 0.00051 3.47016 R14 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R15 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R16 2.71074 -0.00023 0.00000 -0.00075 -0.00075 2.70999 R17 2.09882 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R19 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R20 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 A1 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09886 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.10605 0.00008 0.00000 -0.00063 -0.00063 2.10542 A8 2.08914 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A9 2.08763 -0.00007 0.00000 0.00101 0.00100 2.08862 A10 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A11 2.10204 0.00001 0.00000 0.00029 0.00028 2.10233 A12 2.09302 0.00000 0.00000 -0.00011 -0.00011 2.09290 A13 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09337 A14 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A15 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A16 1.96588 -0.00005 0.00000 -0.00012 -0.00012 1.96576 A17 1.88776 0.00022 0.00000 0.00292 0.00291 1.89067 A18 1.94423 -0.00007 0.00000 -0.00113 -0.00113 1.94310 A19 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A20 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A21 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A22 1.81844 -0.00017 0.00000 -0.00132 -0.00132 1.81713 A23 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A24 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A25 1.81398 -0.00003 0.00000 0.00006 0.00007 1.81405 A26 2.02345 0.00023 0.00000 0.00176 0.00175 2.02521 A27 1.95566 0.00004 0.00000 0.00049 0.00049 1.95615 A28 1.86915 0.00026 0.00000 0.00176 0.00176 1.87090 A29 1.69968 -0.00009 0.00000 0.00057 0.00056 1.70024 A30 1.97141 -0.00016 0.00000 -0.00119 -0.00119 1.97022 A31 2.15752 0.00002 0.00000 0.00046 0.00045 2.15796 A32 2.08667 0.00000 0.00000 -0.00016 -0.00016 2.08650 A33 2.12350 -0.00007 0.00000 0.00072 0.00071 2.12421 A34 2.07295 0.00007 0.00000 -0.00061 -0.00061 2.07235 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12878 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00005 0.00006 -0.00013 D9 -3.11753 -0.00008 0.00000 -0.00622 -0.00621 -3.12375 D10 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D11 0.01682 -0.00002 0.00000 -0.00306 -0.00305 0.01376 D12 3.12889 0.00002 0.00000 0.00180 0.00180 3.13069 D13 0.20588 0.00006 0.00000 0.00932 0.00932 0.21519 D14 2.32527 0.00024 0.00000 0.01170 0.01170 2.33697 D15 -1.87854 0.00011 0.00000 0.01085 0.01085 -1.86769 D16 -2.90622 0.00002 0.00000 0.00449 0.00449 -2.90174 D17 -0.78683 0.00020 0.00000 0.00687 0.00687 -0.77996 D18 1.29255 0.00007 0.00000 0.00603 0.00602 1.29857 D19 -0.00124 -0.00003 0.00000 -0.00136 -0.00136 -0.00260 D20 3.12780 -0.00008 0.00000 -0.00626 -0.00626 3.12154 D21 3.11115 0.00001 0.00000 0.00342 0.00342 3.11457 D22 -0.04300 -0.00004 0.00000 -0.00149 -0.00149 -0.04448 D23 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D24 -0.00483 0.00002 0.00000 0.00123 0.00122 -0.00361 D25 -0.00783 -0.00005 0.00000 -0.00191 -0.00191 -0.00973 D26 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D27 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D28 -3.12152 0.00013 0.00000 0.00775 0.00775 -3.11377 D29 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D30 0.02481 0.00005 0.00000 0.00410 0.00410 0.02891 D31 -1.00431 -0.00001 0.00000 -0.00426 -0.00427 -1.00858 D32 1.03468 -0.00014 0.00000 -0.00480 -0.00480 1.02988 D33 1.14627 0.00011 0.00000 -0.00231 -0.00231 1.14396 D34 -3.09792 -0.00003 0.00000 -0.00284 -0.00284 -3.10077 D35 -3.11553 0.00006 0.00000 -0.00366 -0.00366 -3.11919 D36 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D37 2.07423 0.00010 0.00000 0.00755 0.00754 2.08178 D38 -2.21088 0.00004 0.00000 0.00684 0.00684 -2.20404 D39 -0.05677 0.00021 0.00000 0.00860 0.00860 -0.04817 D40 -1.52751 -0.00003 0.00000 -0.00560 -0.00560 -1.53311 D41 1.60163 -0.00009 0.00000 -0.01046 -0.01046 1.59117 D42 0.54053 -0.00017 0.00000 -0.00679 -0.00679 0.53374 D43 -2.61352 -0.00022 0.00000 -0.01166 -0.01166 -2.62518 D44 2.61871 -0.00001 0.00000 -0.00503 -0.00503 2.61368 D45 -0.53534 -0.00006 0.00000 -0.00990 -0.00990 -0.54523 D46 -0.65225 -0.00001 0.00000 -0.00281 -0.00280 -0.65505 D47 1.30486 0.00019 0.00000 -0.00090 -0.00090 1.30396 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036109 0.001800 NO RMS Displacement 0.006904 0.001200 NO Predicted change in Energy=-1.074656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396360 0.048347 0.004271 2 6 0 -0.162968 -0.274408 0.570728 3 6 0 0.889121 0.656095 0.554098 4 6 0 -0.544731 2.225177 -0.621750 5 6 0 -1.588546 1.299543 -0.592856 6 1 0 2.314524 -0.764987 1.351937 7 1 0 -2.208811 -0.676726 0.021092 8 1 0 -0.014258 -1.252701 1.024019 9 6 0 2.212669 0.312604 1.134817 10 6 0 1.780787 2.953156 -0.066027 11 1 0 -0.696731 3.193830 -1.096840 12 1 0 -2.549162 1.547820 -1.040224 13 1 0 1.746066 3.578828 0.851296 14 8 0 3.251111 0.146398 -1.310080 15 16 0 3.515616 0.832326 -0.050222 16 8 0 3.125955 2.457294 -0.100396 17 1 0 1.714312 3.608236 -0.960053 18 1 0 2.381111 0.840157 2.092145 19 6 0 0.696588 1.915641 -0.045027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.427980 1.404636 0.000000 4 C 2.419868 2.795653 2.429109 0.000000 5 C 1.399638 2.421471 2.805060 1.395416 0.000000 6 H 4.030927 2.643657 2.165131 4.583870 4.824776 7 H 1.089078 2.156254 3.414336 3.406384 2.160393 8 H 2.154719 1.088413 2.163428 3.884018 3.406848 9 C 3.791181 2.511261 1.485597 3.787706 4.290471 10 C 4.305475 3.821100 2.540888 2.499363 3.790038 11 H 3.405288 3.885147 3.417693 1.089542 2.153522 12 H 2.160634 3.407287 3.893434 2.156775 1.088376 13 H 4.801728 4.309358 3.060238 3.041379 4.289564 14 O 4.830747 3.920516 3.051876 4.382185 5.026573 15 S 4.974445 3.891326 2.700877 4.330485 5.154146 16 O 5.124969 4.327772 2.945523 3.714784 4.879490 17 H 4.824832 4.576286 3.418879 2.670314 4.046451 18 H 4.388105 3.166908 2.150698 4.224223 4.814400 19 C 2.805289 2.431935 1.408004 1.403316 2.429307 6 7 8 9 10 6 H 0.000000 7 H 4.715877 0.000000 8 H 2.401796 2.480659 0.000000 9 C 1.103956 4.665688 2.724273 0.000000 10 C 4.014982 5.394490 4.701023 2.932757 0.000000 11 H 5.544042 4.303181 4.973475 4.663300 2.694178 12 H 5.892958 2.488139 4.304620 5.378810 4.655372 13 H 4.409367 5.868563 5.145119 3.311544 1.110925 14 O 2.965494 5.679815 4.250663 2.661486 3.404029 15 S 2.441327 5.920421 4.238083 1.836328 2.740037 16 O 3.626401 6.188422 4.988918 2.638093 1.434063 17 H 4.983034 5.891896 5.527495 3.936753 1.110329 18 H 1.768849 5.259047 3.355405 1.105966 3.079425 19 C 3.428555 3.894365 3.418560 2.502051 1.500788 11 12 13 14 15 11 H 0.000000 12 H 2.478721 0.000000 13 H 3.148129 5.113886 0.000000 14 O 4.991771 5.973272 4.326463 0.000000 15 S 4.941254 6.186564 3.389295 1.458665 0.000000 16 O 4.018497 5.823862 2.016841 2.611367 1.671788 17 H 2.450219 4.735922 1.811865 3.803761 3.431934 18 H 5.018218 5.883886 3.072996 3.579572 2.424231 19 C 2.163659 3.414763 2.161248 3.355021 3.020019 16 17 18 19 16 O 0.000000 17 H 2.014054 0.000000 18 H 2.824386 4.174061 0.000000 19 C 2.489633 2.176675 2.926053 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 2.828974 -0.912974 0.154428 2 6 0 1.612951 -1.422982 -0.301073 3 6 0 0.511641 -0.570581 -0.484182 4 6 0 1.861980 1.302245 0.270589 5 6 0 2.954718 0.451277 0.440775 6 1 0 -0.836934 -2.211084 -0.905952 7 1 0 3.679777 -1.578475 0.293477 8 1 0 1.516241 -2.486419 -0.511770 9 6 0 -0.793322 -1.108763 -0.947249 10 6 0 -0.501924 1.757915 -0.401076 11 1 0 1.962585 2.361578 0.504673 12 1 0 3.901998 0.846927 0.802276 13 1 0 -0.504901 2.153301 -1.439254 14 8 0 -1.811942 -0.754177 1.485895 15 16 0 -2.118274 -0.395821 0.105517 16 8 0 -1.817837 1.214116 -0.230214 17 1 0 -0.468003 2.606010 0.314756 18 1 0 -0.993943 -0.828604 -1.998164 19 6 0 0.637281 0.802263 -0.197841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766428 0.7856923 0.6574268 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 344.4177989069 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001482 0.000731 0.000226 Ang= 0.19 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) = -0.772245890154E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000002401 -0.000041522 -0.000033108 2 6 -0.000027364 0.000083198 0.000170117 3 6 0.000059784 0.000052683 -0.000008934 4 6 -0.000023471 0.000087687 0.000164733 5 6 -0.000006313 0.000004499 -0.000017756 6 1 0.000010507 -0.000004282 -0.000103770 7 1 -0.000001931 0.000008222 0.000021224 8 1 0.000020039 -0.000028007 -0.000050391 9 6 -0.000012127 0.000057547 -0.000311081 10 6 0.000099359 -0.000059547 -0.000288548 11 1 0.000028060 -0.000022230 -0.000076834 12 1 0.000002584 0.000002715 -0.000004108 13 1 -0.000040247 0.000079755 0.000000475 14 8 -0.000010162 0.000130781 0.000043086 15 16 -0.000024792 -0.000134042 0.000082913 16 8 -0.000088682 0.000007425 0.000296615 17 1 -0.000031684 -0.000086821 -0.000048295 18 1 -0.000006929 0.000012652 0.000061871 19 6 0.000050967 -0.000150715 0.000101793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311081 RMS 0.000093647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178586 RMS 0.000057184 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1277D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21103 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37594 0.39522 0.40649 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45038658D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08198 -1.08198 Iteration 1 RMS(Cart)= 0.01384526 RMS(Int)= 0.00010901 Iteration 2 RMS(Cart)= 0.00012948 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00004 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R7 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66066 R8 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R9 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R10 2.65188 -0.00002 0.00013 -0.00004 0.00008 2.65197 R11 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R12 2.08617 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R13 3.47016 -0.00018 0.00055 -0.00172 -0.00116 3.46900 R14 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R15 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R16 2.70999 -0.00007 -0.00081 -0.00048 -0.00129 2.70870 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R19 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R20 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09361 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.10542 -0.00001 -0.00068 -0.00153 -0.00217 2.10325 A8 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A9 2.08862 -0.00002 0.00108 0.00168 0.00268 2.09131 A10 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A11 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A12 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A13 2.09337 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A14 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A15 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A16 1.96576 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A17 1.89067 0.00015 0.00315 0.00352 0.00662 1.89729 A18 1.94310 -0.00004 -0.00122 -0.00052 -0.00174 1.94137 A19 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A20 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A21 1.89181 -0.00007 -0.00178 -0.00066 -0.00243 1.88939 A22 1.81713 -0.00004 -0.00143 -0.00016 -0.00156 1.81557 A23 1.90786 0.00002 -0.00021 -0.00001 -0.00023 1.90762 A24 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A25 1.81405 0.00006 0.00007 0.00063 0.00074 1.81479 A26 2.02521 0.00004 0.00190 0.00149 0.00328 2.02849 A27 1.95615 -0.00003 0.00053 -0.00083 -0.00028 1.95587 A28 1.87090 0.00005 0.00190 0.00050 0.00241 1.87331 A29 1.70024 -0.00002 0.00061 0.00036 0.00090 1.70114 A30 1.97022 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A31 2.15796 -0.00002 0.00048 0.00031 0.00069 2.15865 A32 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08625 A33 2.12421 0.00003 0.00077 0.00185 0.00253 2.12674 A34 2.07235 -0.00005 -0.00066 -0.00176 -0.00236 2.06999 D1 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00321 0.00247 -3.12701 D3 -3.14040 -0.00001 0.00226 -0.00104 0.00122 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00104 -0.00098 -0.00111 D9 -3.12375 0.00004 -0.00672 0.00196 -0.00475 -3.12850 D10 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D11 0.01376 0.00000 -0.00330 -0.00225 -0.00554 0.00822 D12 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D13 0.21519 0.00005 0.01008 0.00925 0.01934 0.23454 D14 2.33697 0.00008 0.01266 0.00908 0.02176 2.35873 D15 -1.86769 0.00005 0.01174 0.01018 0.02192 -1.84577 D16 -2.90174 0.00007 0.00486 0.00919 0.01405 -2.88768 D17 -0.77996 0.00010 0.00744 0.00902 0.01647 -0.76348 D18 1.29857 0.00008 0.00652 0.01012 0.01663 1.31520 D19 -0.00260 -0.00002 -0.00147 -0.00154 -0.00301 -0.00561 D20 3.12154 -0.00001 -0.00678 -0.00116 -0.00793 3.11361 D21 3.11457 -0.00004 0.00370 -0.00150 0.00221 3.11678 D22 -0.04448 -0.00003 -0.00161 -0.00111 -0.00272 -0.04720 D23 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D24 -0.00361 -0.00003 0.00133 -0.00291 -0.00159 -0.00519 D25 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D26 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D27 0.01088 0.00001 0.00324 0.00000 0.00325 0.01413 D28 -3.11377 0.00000 0.00838 -0.00041 0.00796 -3.10581 D29 -3.12962 0.00005 -0.00071 0.00450 0.00379 -3.12583 D30 0.02891 0.00004 0.00443 0.00409 0.00851 0.03742 D31 -1.00858 0.00004 -0.00462 -0.00301 -0.00764 -1.01622 D32 1.02988 -0.00007 -0.00519 -0.00488 -0.01010 1.01977 D33 1.14396 0.00006 -0.00250 -0.00316 -0.00566 1.13831 D34 -3.10077 -0.00006 -0.00308 -0.00503 -0.00812 -3.10889 D35 -3.11919 0.00005 -0.00396 -0.00406 -0.00800 -3.12719 D36 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D37 2.08178 0.00008 0.00816 0.01743 0.02558 2.10736 D38 -2.20404 0.00012 0.00740 0.01760 0.02501 -2.17903 D39 -0.04817 0.00015 0.00931 0.01794 0.02726 -0.02091 D40 -1.53311 -0.00008 -0.00605 -0.01347 -0.01952 -1.55262 D41 1.59117 -0.00007 -0.01132 -0.01307 -0.02438 1.56679 D42 0.53374 -0.00014 -0.00735 -0.01342 -0.02079 0.51295 D43 -2.62518 -0.00013 -0.01262 -0.01302 -0.02565 -2.65083 D44 2.61368 -0.00005 -0.00544 -0.01213 -0.01759 2.59609 D45 -0.54523 -0.00003 -0.01071 -0.01173 -0.02245 -0.56769 D46 -0.65505 0.00000 -0.00303 -0.00872 -0.01173 -0.66678 D47 1.30396 0.00001 -0.00098 -0.00860 -0.00958 1.29438 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058142 0.001800 NO RMS Displacement 0.013840 0.001200 NO Predicted change in Energy=-1.622402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401413 0.051945 0.012527 2 6 0 -0.165818 -0.273823 0.572347 3 6 0 0.889677 0.652726 0.548580 4 6 0 -0.544985 2.223684 -0.623393 5 6 0 -1.592073 1.302076 -0.587140 6 1 0 2.314101 -0.775912 1.331544 7 1 0 -2.216438 -0.670001 0.036164 8 1 0 -0.017697 -1.252238 1.025608 9 6 0 2.212116 0.304356 1.128579 10 6 0 1.779698 2.952071 -0.072512 11 1 0 -0.695397 3.191002 -1.101756 12 1 0 -2.553859 1.552681 -1.030665 13 1 0 1.729283 3.590005 0.835350 14 8 0 3.281879 0.167567 -1.306428 15 16 0 3.525642 0.841232 -0.036007 16 8 0 3.127360 2.463875 -0.079605 17 1 0 1.722448 3.594469 -0.975910 18 1 0 2.373982 0.818684 2.094381 19 6 0 0.697786 1.912229 -0.050736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395069 0.000000 3 C 2.428453 1.404681 0.000000 4 C 2.419569 2.794836 2.428927 0.000000 5 C 1.399564 2.421171 2.805458 1.395374 0.000000 6 H 4.028672 2.641680 2.164029 4.581891 4.822611 7 H 1.089050 2.156269 3.414693 3.406198 2.160423 8 H 2.154506 1.088430 2.163278 3.883204 3.406484 9 C 3.790367 2.509633 1.485465 3.788778 4.290803 10 C 4.305512 3.821946 2.542613 2.497633 3.788953 11 H 3.404962 3.884339 3.417443 1.089568 2.153346 12 H 2.160692 3.407126 3.893825 2.156777 1.088370 13 H 4.795432 4.311583 3.068352 3.027715 4.276623 14 O 4.866850 3.951105 3.065789 4.397618 5.055678 15 S 4.990110 3.903885 2.706582 4.338917 5.167894 16 O 5.131830 4.331865 2.946541 3.720150 4.886759 17 H 4.825453 4.574531 3.416348 2.672934 4.048735 18 H 4.378997 3.156064 2.149466 4.228557 4.811841 19 C 2.805583 2.431639 1.407959 1.403360 2.429705 6 7 8 9 10 6 H 0.000000 7 H 4.713281 0.000000 8 H 2.399534 2.480417 0.000000 9 C 1.103890 4.664208 2.721333 0.000000 10 C 4.019305 5.394472 4.702415 2.939388 0.000000 11 H 5.542060 4.302996 4.972659 4.664842 2.691194 12 H 5.890620 2.488432 4.304411 5.379142 4.653608 13 H 4.432770 5.861320 5.151258 3.333857 1.110728 14 O 2.964058 5.721500 4.282690 2.663149 3.395961 15 S 2.439914 5.938057 4.250281 1.835714 2.739579 16 O 3.626148 6.196028 4.992231 2.638352 1.433380 17 H 4.977412 5.892778 5.524921 3.936178 1.109991 18 H 1.768683 5.246370 3.339329 1.106123 3.098377 19 C 3.427721 3.894633 3.418228 2.503844 1.500760 11 12 13 14 15 11 H 0.000000 12 H 2.478514 0.000000 13 H 3.129002 5.096862 0.000000 14 O 5.000177 6.004200 4.325604 0.000000 15 S 4.947162 6.201277 3.397341 1.458497 0.000000 16 O 4.023304 5.831898 2.014928 2.608064 1.671376 17 H 2.454505 4.739061 1.811279 3.779514 3.422754 18 H 5.026358 5.881180 3.111433 3.579627 2.421855 19 C 2.163530 3.415073 2.159646 3.361271 3.023908 16 17 18 19 16 O 0.000000 17 H 2.013799 0.000000 18 H 2.828507 4.190008 0.000000 19 C 2.491582 2.176192 2.933769 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 2.838362 -0.910132 0.152970 2 6 0 1.620505 -1.424802 -0.292180 3 6 0 0.515291 -0.576490 -0.471054 4 6 0 1.865240 1.302055 0.269482 5 6 0 2.961735 0.455116 0.435201 6 1 0 -0.830762 -2.223850 -0.867750 7 1 0 3.692119 -1.572728 0.287501 8 1 0 1.525109 -2.489429 -0.497480 9 6 0 -0.788103 -1.122483 -0.928945 10 6 0 -0.498519 1.754139 -0.398674 11 1 0 1.963640 2.362019 0.501759 12 1 0 3.909910 0.854700 0.789949 13 1 0 -0.487288 2.159322 -1.432800 14 8 0 -1.838738 -0.732052 1.486855 15 16 0 -2.124684 -0.394123 0.097160 16 8 0 -1.816951 1.210989 -0.252718 17 1 0 -0.473369 2.595260 0.325180 18 1 0 -0.982194 -0.862213 -1.986345 19 6 0 0.639371 0.797829 -0.191411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851720 0.7817080 0.6543043 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 344.2783263249 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003196 0.001194 0.000247 Ang= 0.39 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) = -0.772478353349E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000034726 -0.000079134 -0.000082061 2 6 -0.000043451 -0.000062742 0.000017151 3 6 0.000015037 0.000243997 -0.000054875 4 6 -0.000061000 0.000117674 0.000029456 5 6 0.000019348 0.000000587 -0.000065931 6 1 0.000041437 -0.000140842 -0.000087084 7 1 -0.000006423 0.000005788 0.000021863 8 1 -0.000009620 -0.000020319 0.000010131 9 6 0.000189965 0.000197358 -0.000252799 10 6 0.000064684 -0.000062327 -0.000391871 11 1 -0.000008485 0.000018433 -0.000010610 12 1 -0.000000649 0.000004851 0.000004478 13 1 0.000011115 0.000234254 0.000174239 14 8 -0.000153083 -0.000113259 -0.000054500 15 16 -0.000102921 -0.000116883 0.000013232 16 8 0.000059619 0.000058267 0.000518401 17 1 -0.000128203 0.000020378 -0.000265286 18 1 -0.000031242 0.000032462 0.000137620 19 6 0.000109146 -0.000338543 0.000338446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518401 RMS 0.000145799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307564 RMS 0.000085263 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 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6973D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21217 0.21716 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25804 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35604 0.38689 0.39690 0.40803 Eigenvalues --- 0.41478 0.44519 0.45348 0.45804 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47173833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78707 -0.76229 -0.02478 Iteration 1 RMS(Cart)= 0.01693298 RMS(Int)= 0.00019070 Iteration 2 RMS(Cart)= 0.00022056 RMS(Int)= 0.00006087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R7 2.66066 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R8 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R9 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R10 2.65197 0.00008 0.00007 0.00044 0.00050 2.65246 R11 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R12 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08656 R13 3.46900 -0.00031 -0.00090 -0.00149 -0.00235 3.46664 R14 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R15 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R16 2.70870 0.00007 -0.00103 -0.00040 -0.00145 2.70724 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R19 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R20 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09361 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10059 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09153 A7 2.10325 -0.00005 -0.00172 -0.00112 -0.00272 2.10053 A8 2.08847 0.00003 -0.00034 -0.00016 -0.00048 2.08798 A9 2.09131 0.00002 0.00214 0.00128 0.00326 2.09457 A10 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08728 A11 2.10290 -0.00002 0.00046 0.00027 0.00068 2.10358 A12 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A13 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A14 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A15 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A16 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A17 1.89729 -0.00007 0.00528 0.00138 0.00658 1.90386 A18 1.94137 0.00001 -0.00139 -0.00030 -0.00169 1.93968 A19 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A20 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A21 1.88939 0.00009 -0.00195 0.00039 -0.00156 1.88783 A22 1.81557 0.00001 -0.00126 -0.00132 -0.00250 1.81306 A23 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A24 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A25 1.81479 0.00016 0.00058 0.00126 0.00194 1.81673 A26 2.02849 -0.00015 0.00263 0.00084 0.00319 2.03168 A27 1.95587 -0.00010 -0.00021 -0.00094 -0.00109 1.95478 A28 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87517 A29 1.70114 0.00011 0.00072 -0.00005 0.00051 1.70165 A30 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96366 A31 2.15865 -0.00008 0.00055 -0.00060 -0.00035 2.15830 A32 2.08625 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A33 2.12674 0.00016 0.00201 0.00213 0.00394 2.13067 A34 2.06999 -0.00017 -0.00187 -0.00190 -0.00362 2.06638 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12611 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00892 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00248 D6 3.13318 0.00001 -0.00114 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D8 -0.00111 -0.00001 -0.00077 -0.00043 -0.00120 -0.00231 D9 -3.12850 0.00007 -0.00389 -0.00034 -0.00421 -3.13271 D10 -0.00625 0.00001 0.00042 -0.00074 -0.00033 -0.00658 D11 0.00822 0.00004 -0.00444 0.00159 -0.00283 0.00539 D12 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D13 0.23454 0.00004 0.01545 0.00678 0.02224 0.25678 D14 2.35873 -0.00008 0.01742 0.00600 0.02346 2.38219 D15 -1.84577 0.00000 0.01752 0.00717 0.02468 -1.82109 D16 -2.88768 0.00009 0.01117 0.00720 0.01839 -2.86929 D17 -0.76348 -0.00003 0.01314 0.00642 0.01960 -0.74388 D18 1.31520 0.00005 0.01324 0.00759 0.02083 1.33603 D19 -0.00561 0.00002 -0.00240 -0.00018 -0.00258 -0.00819 D20 3.11361 0.00008 -0.00640 0.00092 -0.00547 3.10814 D21 3.11678 -0.00004 0.00182 -0.00061 0.00122 3.11799 D22 -0.04720 0.00002 -0.00217 0.00049 -0.00167 -0.04886 D23 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D24 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D25 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D26 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D27 0.01413 -0.00003 0.00263 0.00097 0.00361 0.01774 D28 -3.10581 -0.00010 0.00646 -0.00015 0.00629 -3.09952 D29 -3.12583 0.00001 0.00297 -0.00064 0.00234 -3.12349 D30 0.03742 -0.00005 0.00680 -0.00175 0.00502 0.04244 D31 -1.01622 0.00003 -0.00612 -0.00055 -0.00668 -1.02290 D32 1.01977 0.00004 -0.00807 -0.00137 -0.00950 1.01027 D33 1.13831 -0.00004 -0.00451 -0.00109 -0.00559 1.13271 D34 -3.10889 -0.00003 -0.00646 -0.00192 -0.00841 -3.11730 D35 -3.12719 0.00000 -0.00639 -0.00122 -0.00758 -3.13477 D36 -1.09120 0.00001 -0.00834 -0.00205 -0.01040 -1.10160 D37 2.10736 0.00011 0.02032 0.02016 0.04045 2.14781 D38 -2.17903 0.00019 0.01985 0.02032 0.04018 -2.13885 D39 -0.02091 0.00009 0.02167 0.02060 0.04227 0.02136 D40 -1.55262 -0.00006 -0.01550 -0.01343 -0.02892 -1.58154 D41 1.56679 0.00000 -0.01945 -0.01232 -0.03173 1.53506 D42 0.51295 -0.00009 -0.01653 -0.01456 -0.03114 0.48181 D43 -2.65083 -0.00002 -0.02048 -0.01345 -0.03395 -2.68478 D44 2.59609 -0.00007 -0.01397 -0.01300 -0.02703 2.56906 D45 -0.56769 -0.00001 -0.01792 -0.01189 -0.02984 -0.59753 D46 -0.66678 -0.00007 -0.00930 -0.01266 -0.02190 -0.68868 D47 1.29438 -0.00022 -0.00756 -0.01302 -0.02058 1.27380 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056084 0.001800 NO RMS Displacement 0.016919 0.001200 NO Predicted change in Energy=-1.451531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406369 0.055437 0.020803 2 6 0 -0.168556 -0.273762 0.573572 3 6 0 0.890449 0.649035 0.543582 4 6 0 -0.544933 2.222149 -0.624345 5 6 0 -1.595433 1.304834 -0.580778 6 1 0 2.314410 -0.789602 1.306462 7 1 0 -2.224336 -0.662832 0.052073 8 1 0 -0.021670 -1.252069 1.027598 9 6 0 2.211899 0.294233 1.122187 10 6 0 1.778951 2.951333 -0.080978 11 1 0 -0.694217 3.188772 -1.104606 12 1 0 -2.558667 1.558509 -1.019360 13 1 0 1.709124 3.608246 0.812116 14 8 0 3.311557 0.194809 -1.302039 15 16 0 3.535529 0.851484 -0.019193 16 8 0 3.128629 2.471953 -0.050342 17 1 0 1.734104 3.574046 -0.998771 18 1 0 2.366416 0.791435 2.098533 19 6 0 0.699404 1.908620 -0.055588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395030 0.000000 3 C 2.429204 1.404971 0.000000 4 C 2.419283 2.793964 2.428799 0.000000 5 C 1.399513 2.420840 2.806041 1.395319 0.000000 6 H 4.026315 2.639761 2.163175 4.579793 4.820291 7 H 1.089017 2.156286 3.415327 3.406031 2.160493 8 H 2.154205 1.088485 2.163430 3.882385 3.406076 9 C 3.789715 2.508019 1.485563 3.790430 4.291524 10 C 4.306139 3.823932 2.545602 2.495474 3.787773 11 H 3.404628 3.883521 3.417302 1.089630 2.153092 12 H 2.160776 3.406946 3.894398 2.156752 1.088359 13 H 4.791130 4.318862 3.082089 3.010890 4.262154 14 O 4.901853 3.981037 3.078051 4.409296 5.082413 15 S 5.005762 3.916350 2.711854 4.346850 5.181474 16 O 5.139146 4.335856 2.947071 3.726518 4.894925 17 H 4.825217 4.571434 3.412668 2.676160 4.050908 18 H 4.369504 3.144238 2.148634 4.235205 4.810253 19 C 2.806137 2.431458 1.407856 1.403623 2.430361 6 7 8 9 10 6 H 0.000000 7 H 4.710602 0.000000 8 H 2.397688 2.480037 0.000000 9 C 1.104158 4.662756 2.718240 0.000000 10 C 4.025705 5.395015 4.705291 2.948768 0.000000 11 H 5.540085 4.302792 4.971889 4.667169 2.687145 12 H 5.888120 2.488795 4.304154 5.379863 4.651392 13 H 4.466746 5.855927 5.163791 3.366246 1.110868 14 O 2.961021 5.763269 4.316372 2.663832 3.382055 15 S 2.437552 5.956028 4.263141 1.834468 2.738385 16 O 3.625137 6.204160 4.995466 2.637742 1.432611 17 H 4.969133 5.892763 5.520897 3.934962 1.110012 18 H 1.769113 5.232389 3.320507 1.106498 3.124187 19 C 3.426927 3.895152 3.418069 2.506201 1.501105 11 12 13 14 15 11 H 0.000000 12 H 2.478144 0.000000 13 H 3.102552 5.076394 0.000000 14 O 5.004899 6.033168 4.323077 0.000000 15 S 4.952957 6.216064 3.409775 1.458450 0.000000 16 O 4.029820 5.841122 2.012458 2.604917 1.671065 17 H 2.460972 4.742436 1.811383 3.741600 3.408379 18 H 5.037340 5.879295 3.165648 3.579545 2.419751 19 C 2.163655 3.415620 2.158975 3.363649 3.026957 16 17 18 19 16 O 0.000000 17 H 2.014653 0.000000 18 H 2.832450 4.211418 0.000000 19 C 2.493694 2.175740 2.944023 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 2.848319 -0.906112 0.151111 2 6 0 1.628613 -1.426576 -0.281952 3 6 0 0.518777 -0.583049 -0.457080 4 6 0 1.867703 1.302485 0.266954 5 6 0 2.968668 0.460500 0.427741 6 1 0 -0.824424 -2.239133 -0.821116 7 1 0 3.705822 -1.564954 0.279853 8 1 0 1.535615 -2.492458 -0.482069 9 6 0 -0.783093 -1.139130 -0.907421 10 6 0 -0.496708 1.750371 -0.393614 11 1 0 1.963893 2.363568 0.495307 12 1 0 3.917996 0.865143 0.773524 13 1 0 -0.468951 2.172903 -1.420612 14 8 0 -1.863254 -0.704888 1.488552 15 16 0 -2.130730 -0.393393 0.089085 16 8 0 -1.816928 1.205513 -0.281707 17 1 0 -0.482967 2.579261 0.344546 18 1 0 -0.970598 -0.903691 -1.972197 19 6 0 0.640511 0.792951 -0.185298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944051 0.7778984 0.6512865 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 344.1475285522 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 0.001093 0.000054 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) = -0.772709169365E-01 A.U. after 14 cycles NFock= 13 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 0.000112026 -0.000103332 -0.000060494 2 6 -0.000049333 -0.000031500 0.000018715 3 6 -0.000020773 0.000324662 -0.000177546 4 6 -0.000102694 0.000142799 0.000083083 5 6 0.000085721 0.000041571 -0.000101495 6 1 0.000017133 -0.000144496 -0.000040503 7 1 0.000005534 -0.000013361 -0.000024155 8 1 0.000002385 -0.000004790 0.000002327 9 6 0.000200004 0.000212111 -0.000076274 10 6 -0.000100328 -0.000078804 -0.000460270 11 1 -0.000007142 0.000016692 0.000017525 12 1 0.000004753 -0.000008960 -0.000019471 13 1 0.000041933 0.000283445 0.000194182 14 8 -0.000238461 -0.000332590 -0.000194113 15 16 -0.000046096 -0.000050934 -0.000112095 16 8 0.000166445 0.000136020 0.000737149 17 1 -0.000193630 0.000016773 -0.000332068 18 1 -0.000069381 0.000004798 0.000094010 19 6 0.000191905 -0.000410103 0.000451494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737149 RMS 0.000190629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370724 RMS 0.000127029 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6838D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21482 0.21773 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32946 Eigenvalues --- 0.33126 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35599 0.39246 0.40253 0.41469 Eigenvalues --- 0.41944 0.44717 0.45346 0.45805 0.46625 Eigenvalues --- 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15195448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93186 -0.26149 -0.94985 0.27948 Iteration 1 RMS(Cart)= 0.03152466 RMS(Int)= 0.00071934 Iteration 2 RMS(Cart)= 0.00082074 RMS(Int)= 0.00025865 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 2.05782 R4 2.65501 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80771 R7 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65960 R8 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R9 2.05910 0.00001 0.00015 0.00002 0.00017 2.05927 R10 2.65246 0.00005 0.00049 0.00043 0.00085 2.65331 R11 2.05670 0.00000 -0.00002 -0.00002 -0.00004 2.05666 R12 2.08656 0.00014 0.00040 0.00066 0.00106 2.08762 R13 3.46664 -0.00025 -0.00311 -0.00110 -0.00404 3.46261 R14 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R15 2.09924 0.00032 0.00020 0.00029 0.00049 2.09972 R16 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R17 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R18 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R19 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 R20 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09153 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.10053 -0.00012 -0.00381 -0.00160 -0.00491 2.09562 A8 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A9 2.09457 0.00007 0.00456 0.00175 0.00574 2.10031 A10 2.08728 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A11 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A12 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A13 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A14 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A15 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A16 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95986 A17 1.90386 -0.00021 0.00975 0.00153 0.01098 1.91484 A18 1.93968 0.00002 -0.00242 -0.00087 -0.00328 1.93639 A19 1.91243 -0.00004 -0.00249 -0.00040 -0.00272 1.90971 A20 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A21 1.88783 0.00021 -0.00262 0.00046 -0.00216 1.88567 A22 1.81306 0.00003 -0.00301 -0.00225 -0.00494 1.80812 A23 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A24 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A25 1.81673 0.00021 0.00229 0.00208 0.00483 1.82157 A26 2.03168 -0.00023 0.00468 0.00123 0.00466 2.03634 A27 1.95478 -0.00017 -0.00134 -0.00147 -0.00256 1.95221 A28 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87816 A29 1.70165 0.00014 0.00092 -0.00079 -0.00055 1.70110 A30 1.96366 0.00014 -0.00493 -0.00029 -0.00512 1.95854 A31 2.15830 -0.00015 0.00001 -0.00136 -0.00268 2.15562 A32 2.08587 0.00002 -0.00048 -0.00025 -0.00056 2.08531 A33 2.13067 0.00024 0.00517 0.00293 0.00726 2.13794 A34 2.06638 -0.00026 -0.00478 -0.00265 -0.00678 2.05960 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12611 0.00000 0.00267 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00305 -0.00009 0.00296 -3.13321 D4 0.00892 0.00001 0.00317 -0.00091 0.00227 0.01119 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00011 -0.00119 3.13153 D7 -3.13752 0.00000 -0.00242 -0.00011 -0.00251 -3.14003 D8 -0.00231 0.00000 -0.00179 0.00007 -0.00172 -0.00402 D9 -3.13271 0.00011 -0.00537 -0.00060 -0.00593 -3.13864 D10 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00601 D11 0.00539 0.00003 -0.00550 0.00022 -0.00524 0.00015 D12 3.13152 -0.00002 0.00033 0.00096 0.00126 3.13278 D13 0.25678 -0.00001 0.03109 0.00875 0.03989 0.29668 D14 2.38219 -0.00019 0.03318 0.00887 0.04221 2.42439 D15 -1.82109 -0.00004 0.03466 0.00988 0.04451 -1.77658 D16 -2.86929 0.00005 0.02531 0.00802 0.03341 -2.83588 D17 -0.74388 -0.00013 0.02739 0.00814 0.03572 -0.70816 D18 1.33603 0.00002 0.02887 0.00915 0.03802 1.37404 D19 -0.00819 0.00004 -0.00404 0.00005 -0.00399 -0.01218 D20 3.10814 0.00012 -0.00866 0.00125 -0.00735 3.10079 D21 3.11799 -0.00002 0.00166 0.00076 0.00243 3.12043 D22 -0.04886 0.00006 -0.00296 0.00196 -0.00093 -0.04979 D23 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D24 -0.00643 -0.00002 -0.00256 0.00081 -0.00175 -0.00818 D25 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01392 D26 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D27 0.01774 -0.00009 0.00470 -0.00026 0.00447 0.02221 D28 -3.09952 -0.00018 0.00903 -0.00149 0.00748 -3.09204 D29 -3.12349 0.00000 0.00491 -0.00099 0.00394 -3.11954 D30 0.04244 -0.00009 0.00924 -0.00222 0.00695 0.04939 D31 -1.02290 0.00000 -0.01016 -0.00056 -0.01078 -1.03368 D32 1.01027 0.00012 -0.01428 -0.00117 -0.01569 0.99459 D33 1.13271 -0.00011 -0.00836 -0.00065 -0.00897 1.12374 D34 -3.11730 0.00000 -0.01249 -0.00127 -0.01388 -3.13118 D35 -3.13477 -0.00003 -0.01141 -0.00069 -0.01199 3.13643 D36 -1.10160 0.00008 -0.01553 -0.00130 -0.01690 -1.11849 D37 2.14781 0.00014 0.05273 0.03026 0.08280 2.23061 D38 -2.13885 0.00026 0.05229 0.03043 0.08273 -2.05612 D39 0.02136 0.00006 0.05526 0.03092 0.08615 0.10750 D40 -1.58154 -0.00005 -0.03847 -0.02015 -0.05855 -1.64009 D41 1.53506 0.00004 -0.04299 -0.01894 -0.06178 1.47328 D42 0.48181 -0.00004 -0.04105 -0.02210 -0.06332 0.41849 D43 -2.68478 0.00004 -0.04557 -0.02088 -0.06655 -2.75133 D44 2.56906 -0.00007 -0.03557 -0.01956 -0.05538 2.51368 D45 -0.59753 0.00002 -0.04009 -0.01835 -0.05861 -0.65614 D46 -0.68868 -0.00012 -0.02748 -0.01926 -0.04649 -0.73517 D47 1.27380 -0.00037 -0.02535 -0.01963 -0.04499 1.22880 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108358 0.001800 NO RMS Displacement 0.031453 0.001200 NO Predicted change in Energy=-2.516335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414490 0.061553 0.035282 2 6 0 -0.173232 -0.273474 0.576292 3 6 0 0.891755 0.642643 0.535393 4 6 0 -0.545163 2.220357 -0.623575 5 6 0 -1.601050 1.310167 -0.568656 6 1 0 2.315428 -0.813563 1.260503 7 1 0 -2.236854 -0.650983 0.077966 8 1 0 -0.028122 -1.251939 1.030719 9 6 0 2.211649 0.276024 1.110726 10 6 0 1.778084 2.949239 -0.097054 11 1 0 -0.692526 3.186043 -1.106503 12 1 0 -2.566426 1.568962 -0.999416 13 1 0 1.672875 3.643625 0.763969 14 8 0 3.360968 0.246722 -1.293473 15 16 0 3.551649 0.870168 0.011256 16 8 0 3.128388 2.486378 0.006998 17 1 0 1.758422 3.531198 -1.042174 18 1 0 2.352773 0.741085 2.105431 19 6 0 0.702164 1.902423 -0.062756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394868 0.000000 3 C 2.430338 1.405397 0.000000 4 C 2.418730 2.792347 2.428399 0.000000 5 C 1.399493 2.420225 2.806883 1.395120 0.000000 6 H 4.022347 2.636905 2.161750 4.575740 4.816103 7 H 1.088950 2.156242 3.416271 3.405667 2.160665 8 H 2.153641 1.088556 2.163553 3.880832 3.405361 9 C 3.788333 2.505040 1.485778 3.793184 4.292604 10 C 4.306829 3.827128 2.550677 2.491179 3.785171 11 H 3.404018 3.881974 3.416819 1.089718 2.152581 12 H 2.160981 3.406583 3.895219 2.156636 1.088339 13 H 4.784773 4.334397 3.109387 2.978366 4.235505 14 O 4.960330 4.032020 3.098147 4.427398 5.126197 15 S 5.031597 3.937247 2.720574 4.360033 5.203864 16 O 5.149593 4.340687 2.946367 3.736758 4.907385 17 H 4.823559 4.563578 3.403466 2.683288 4.055028 18 H 4.351960 3.122227 2.146924 4.246617 4.807007 19 C 2.806891 2.430890 1.407400 1.404073 2.431357 6 7 8 9 10 6 H 0.000000 7 H 4.706176 0.000000 8 H 2.395245 2.479392 0.000000 9 C 1.104718 4.659948 2.712499 0.000000 10 C 4.036134 5.395551 4.710005 2.965264 0.000000 11 H 5.536005 4.302404 4.970396 4.671033 2.679362 12 H 5.883550 2.489483 4.303710 5.380929 4.646956 13 H 4.530557 5.848098 5.189518 3.428010 1.111126 14 O 2.956374 5.832866 4.374218 2.664951 3.352692 15 S 2.433888 5.985409 4.284554 1.832332 2.734922 16 O 3.622400 6.215616 4.998657 2.635201 1.431219 17 H 4.948689 5.891314 5.510628 3.928938 1.110097 18 H 1.769810 5.207029 3.285698 1.107084 3.171302 19 C 3.424940 3.895833 3.417456 2.510136 1.501535 11 12 13 14 15 11 H 0.000000 12 H 2.477483 0.000000 13 H 3.050110 5.038396 0.000000 14 O 5.010527 6.080197 4.315284 0.000000 15 S 4.962427 6.240242 3.433429 1.458548 0.000000 16 O 4.040891 5.855376 2.007671 2.600265 1.670719 17 H 2.475968 4.749370 1.811659 3.663208 3.377345 18 H 5.056500 5.875711 3.269025 3.579581 2.416513 19 C 2.163850 3.416461 2.158134 3.365301 3.031599 16 17 18 19 16 O 0.000000 17 H 2.017231 0.000000 18 H 2.837436 4.247988 0.000000 19 C 2.496484 2.174362 2.962137 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 2.864963 -0.898653 0.147567 2 6 0 1.642510 -1.429206 -0.264476 3 6 0 0.524519 -0.594296 -0.432287 4 6 0 1.871542 1.303755 0.260572 5 6 0 2.979997 0.470513 0.413525 6 1 0 -0.813654 -2.264645 -0.736242 7 1 0 3.728490 -1.551112 0.267697 8 1 0 1.553578 -2.497319 -0.454683 9 6 0 -0.774754 -1.168486 -0.867871 10 6 0 -0.494965 1.743234 -0.381668 11 1 0 1.963689 2.366852 0.481524 12 1 0 3.930923 0.883962 0.744103 13 1 0 -0.437692 2.202433 -1.391844 14 8 0 -1.903805 -0.654623 1.490762 15 16 0 -2.140621 -0.392775 0.075589 16 8 0 -1.815576 1.193395 -0.336373 17 1 0 -0.503994 2.545191 0.385859 18 1 0 -0.950440 -0.978513 -1.944291 19 6 0 0.641866 0.784366 -0.174807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111523 0.7717532 0.6464550 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 343.9601186488 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006947 0.001806 -0.000008 Ang= 0.82 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) = -0.773078848652E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.000186976 -0.000135867 -0.000058638 2 6 -0.000088033 -0.000108153 -0.000053364 3 6 0.000008791 0.000395965 -0.000248290 4 6 -0.000200116 0.000163959 0.000038310 5 6 0.000143417 0.000071276 -0.000150600 6 1 -0.000014958 -0.000104121 0.000013486 7 1 0.000006557 -0.000030028 -0.000069104 8 1 0.000004806 0.000014487 0.000027861 9 6 0.000206346 0.000070034 0.000188902 10 6 -0.000301417 0.000029440 -0.000635712 11 1 -0.000017394 0.000036937 0.000087044 12 1 0.000000201 -0.000025591 -0.000030622 13 1 0.000091677 0.000375544 0.000214807 14 8 -0.000341615 -0.000616736 -0.000388765 15 16 0.000082010 -0.000040758 -0.000262821 16 8 0.000350393 0.000334063 0.001080887 17 1 -0.000251886 0.000002187 -0.000434871 18 1 -0.000083528 -0.000020891 0.000036265 19 6 0.000217772 -0.000411746 0.000645226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080887 RMS 0.000272761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656045 RMS 0.000198443 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1953D-01 7.2588D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02241 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08801 0.09672 0.10479 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17565 Eigenvalues --- 0.21598 0.21999 0.22249 0.22767 0.23694 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35179 0.39262 0.40627 0.41461 Eigenvalues --- 0.43592 0.44789 0.45440 0.45816 0.47075 Eigenvalues --- 0.94772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40579870D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80153 9.21170 -2.68126 -2.77470 1.04577 Iteration 1 RMS(Cart)= 0.05427364 RMS(Int)= 0.00241268 Iteration 2 RMS(Cart)= 0.00269664 RMS(Int)= 0.00100917 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00100916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64477 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.80771 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R7 2.65960 -0.00021 0.00292 -0.00200 0.00020 2.65980 R8 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63739 R9 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R10 2.65331 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R11 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R12 2.08762 0.00010 -0.00304 0.00180 -0.00124 2.08637 R13 3.46261 -0.00015 0.00647 -0.00196 0.00522 3.46782 R14 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R15 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R16 2.70461 0.00046 0.00477 -0.00171 0.00255 2.70716 R17 2.09778 0.00038 -0.00107 0.00082 -0.00024 2.09754 R18 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R19 2.75626 0.00066 -0.00171 0.00042 -0.00130 2.75496 R20 3.15720 0.00058 -0.00043 -0.00120 -0.00146 3.15574 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09406 A4 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A5 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.09562 -0.00022 0.00850 -0.00028 0.01016 2.10578 A8 2.08722 0.00005 0.00107 0.00010 0.00136 2.08857 A9 2.10031 0.00017 -0.00959 0.00019 -0.01160 2.08871 A10 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A11 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A12 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A13 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A14 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A15 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09464 A16 1.95986 0.00008 0.00460 -0.00061 0.00451 1.96437 A17 1.91484 -0.00040 -0.01531 0.00036 -0.01601 1.89883 A18 1.93639 0.00007 0.00650 -0.00110 0.00541 1.94180 A19 1.90971 -0.00001 0.00284 -0.00100 0.00252 1.91224 A20 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A21 1.88567 0.00034 0.00100 0.00221 0.00315 1.88882 A22 1.80812 0.00004 0.01137 -0.00173 0.01080 1.81893 A23 1.90758 0.00001 -0.00038 0.00061 -0.00007 1.90750 A24 1.92851 0.00028 0.00032 0.00034 0.00173 1.93025 A25 1.82157 0.00029 -0.01343 0.00259 -0.00895 1.81262 A26 2.03634 -0.00035 -0.00450 -0.00016 -0.00947 2.02687 A27 1.95221 -0.00024 0.00651 -0.00151 0.00601 1.95822 A28 1.87816 -0.00053 -0.00387 0.00017 -0.00350 1.87466 A29 1.70110 0.00024 0.00582 -0.00202 0.00124 1.70234 A30 1.95854 0.00028 0.00566 -0.00042 0.00560 1.96414 A31 2.15562 -0.00026 0.01206 -0.00192 0.00485 2.16047 A32 2.08531 0.00000 0.00075 0.00024 0.00165 2.08696 A33 2.13794 0.00035 -0.01388 0.00208 -0.01500 2.12293 A34 2.05960 -0.00034 0.01316 -0.00240 0.01327 2.07287 D1 0.01442 -0.00013 -0.00138 0.00002 -0.00127 0.01315 D2 -3.12437 -0.00003 0.00052 -0.00059 0.00002 -3.12435 D3 -3.13321 -0.00011 -0.00099 -0.00061 -0.00157 -3.13477 D4 0.01119 0.00000 0.00091 -0.00122 -0.00028 0.01091 D5 -0.00447 0.00004 0.00234 -0.00088 0.00147 -0.00301 D6 3.13153 0.00003 0.00159 -0.00066 0.00086 3.13240 D7 -3.14003 0.00002 0.00195 -0.00024 0.00177 -3.13826 D8 -0.00402 0.00001 0.00120 -0.00003 0.00117 -0.00286 D9 -3.13864 0.00015 0.00815 -0.00166 0.00671 -3.13193 D10 -0.00601 0.00008 -0.00181 0.00064 -0.00126 -0.00727 D11 0.00015 0.00005 0.00625 -0.00105 0.00542 0.00557 D12 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D13 0.29668 -0.00008 -0.06976 0.00959 -0.05997 0.23671 D14 2.42439 -0.00031 -0.07382 0.00816 -0.06499 2.35941 D15 -1.77658 -0.00011 -0.07831 0.01044 -0.06797 -1.84455 D16 -2.83588 0.00000 -0.05968 0.00728 -0.05206 -2.88794 D17 -0.70816 -0.00024 -0.06375 0.00585 -0.05708 -0.76525 D18 1.37404 -0.00003 -0.06824 0.00812 -0.06006 1.31398 D19 -0.01218 0.00007 0.00397 -0.00044 0.00354 -0.00864 D20 3.10079 0.00020 0.00400 -0.00371 0.00065 3.10144 D21 3.12043 -0.00001 -0.00607 0.00186 -0.00424 3.11619 D22 -0.04979 0.00012 -0.00604 -0.00141 -0.00713 -0.05692 D23 3.12783 -0.00002 -0.00181 0.00143 -0.00048 3.12735 D24 -0.00818 -0.00001 -0.00106 0.00122 0.00012 -0.00806 D25 -0.01392 0.00010 -0.00012 0.00108 0.00087 -0.01305 D26 3.13325 0.00011 0.00063 0.00087 0.00147 3.13472 D27 0.02221 -0.00016 -0.00307 -0.00041 -0.00338 0.01883 D28 -3.09204 -0.00030 -0.00251 0.00264 -0.00011 -3.09215 D29 -3.11954 -0.00003 -0.00137 -0.00077 -0.00203 -3.12157 D30 0.04939 -0.00017 -0.00081 0.00229 0.00124 0.05063 D31 -1.03368 -0.00004 0.01352 0.00324 0.01651 -1.01716 D32 0.99459 0.00021 0.02097 0.00199 0.02208 1.01667 D33 1.12374 -0.00021 0.01106 0.00205 0.01327 1.13701 D34 -3.13118 0.00004 0.01850 0.00080 0.01884 -3.11234 D35 3.13643 -0.00009 0.01412 0.00301 0.01753 -3.12923 D36 -1.11849 0.00016 0.02156 0.00176 0.02309 -1.09540 D37 2.23061 0.00020 -0.18287 0.02274 -0.16081 2.06980 D38 -2.05612 0.00033 -0.18395 0.02373 -0.16015 -2.21627 D39 0.10750 0.00002 -0.18907 0.02369 -0.16530 -0.05780 D40 -1.64009 -0.00005 0.12573 -0.01150 0.11443 -1.52566 D41 1.47328 0.00009 0.12551 -0.01468 0.11139 1.58466 D42 0.41849 -0.00003 0.13787 -0.01363 0.12340 0.54189 D43 -2.75133 0.00011 0.13766 -0.01681 0.12035 -2.63097 D44 2.51368 -0.00010 0.12156 -0.01148 0.10911 2.62278 D45 -0.65614 0.00004 0.12135 -0.01466 0.10606 -0.55008 D46 -0.73517 -0.00019 0.10932 -0.01734 0.09284 -0.64233 D47 1.22880 -0.00057 0.10965 -0.01828 0.09127 1.32008 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.194578 0.001800 NO RMS Displacement 0.054474 0.001200 NO Predicted change in Energy=-1.653862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403223 0.053335 0.015024 2 6 0 -0.166715 -0.272992 0.573280 3 6 0 0.889400 0.652367 0.545588 4 6 0 -0.543196 2.220601 -0.631913 5 6 0 -1.592203 1.300996 -0.590271 6 1 0 2.316799 -0.770561 1.333044 7 1 0 -2.220173 -0.666166 0.045307 8 1 0 -0.019311 -1.250545 1.028729 9 6 0 2.212417 0.308964 1.126452 10 6 0 1.778732 2.950357 -0.066363 11 1 0 -0.691699 3.185356 -1.116174 12 1 0 -2.554140 1.552002 -1.033207 13 1 0 1.733485 3.569350 0.854937 14 8 0 3.286481 0.161620 -1.306361 15 16 0 3.526030 0.841365 -0.039110 16 8 0 3.124957 2.461432 -0.095968 17 1 0 1.716428 3.611487 -0.955776 18 1 0 2.374160 0.827635 2.090411 19 6 0 0.698062 1.910026 -0.056701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428262 1.404434 0.000000 4 C 2.419755 2.795038 2.428620 0.000000 5 C 1.399554 2.421427 2.805218 1.395645 0.000000 6 H 4.031692 2.644363 2.163858 4.581231 4.823980 7 H 1.089040 2.156394 3.414419 3.406510 2.160563 8 H 2.154742 1.088471 2.163390 3.883432 3.406686 9 C 3.791235 2.510964 1.485160 3.786767 4.290267 10 C 4.303974 3.818886 2.538928 2.498747 3.789205 11 H 3.405206 3.884590 3.417215 1.089639 2.153670 12 H 2.160880 3.407522 3.893572 2.156840 1.088357 13 H 4.786100 4.295775 3.052371 3.035313 4.277179 14 O 4.873511 3.955566 3.068639 4.400080 5.060881 15 S 4.992140 3.905532 2.707289 4.337316 5.168302 16 O 5.129880 4.331291 2.946528 3.714914 4.882883 17 H 4.830644 4.579675 3.419716 2.673079 4.052037 18 H 4.378972 3.157390 2.149816 4.226390 4.810630 19 C 2.804968 2.431108 1.407504 1.402871 2.429183 6 7 8 9 10 6 H 0.000000 7 H 4.717338 0.000000 8 H 2.404247 2.480406 0.000000 9 C 1.104061 4.665577 2.724376 0.000000 10 C 4.011620 5.392862 4.698911 2.930503 0.000000 11 H 5.540669 4.303428 4.972920 4.662284 2.694505 12 H 5.892325 2.488975 4.304789 5.378600 4.654456 13 H 4.404960 5.850343 5.131655 3.306541 1.110852 14 O 2.962382 5.730225 4.286621 2.663438 3.404109 15 S 2.437900 5.941265 4.252742 1.835093 2.738913 16 O 3.625049 6.194534 4.993010 2.638212 1.432567 17 H 4.980110 5.898925 5.530860 3.935522 1.109968 18 H 1.769498 5.246122 3.342859 1.106525 3.084179 19 C 3.425967 3.894005 3.417893 2.501304 1.500076 11 12 13 14 15 11 H 0.000000 12 H 2.478591 0.000000 13 H 3.148690 5.100834 0.000000 14 O 5.000507 6.010045 4.323844 0.000000 15 S 4.944048 6.201751 3.384442 1.457861 0.000000 16 O 4.016436 5.827318 2.016903 2.603897 1.669944 17 H 2.450795 4.741859 1.811284 3.806515 3.433440 18 H 5.023996 5.879612 3.074713 3.579659 2.421126 19 C 2.163420 3.414464 2.157902 3.364296 3.023202 16 17 18 19 16 O 0.000000 17 H 2.011430 0.000000 18 H 2.830767 4.178720 0.000000 19 C 2.489058 2.177240 2.931035 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 2.839793 -0.909771 0.151108 2 6 0 1.621323 -1.424836 -0.292886 3 6 0 0.515960 -0.576678 -0.469620 4 6 0 1.863854 1.300919 0.276042 5 6 0 2.961758 0.454628 0.437974 6 1 0 -0.833480 -2.219822 -0.871327 7 1 0 3.695015 -1.571562 0.280098 8 1 0 1.526487 -2.489321 -0.499399 9 6 0 -0.788020 -1.118263 -0.930080 10 6 0 -0.496550 1.750842 -0.409379 11 1 0 1.960587 2.359946 0.513567 12 1 0 3.909849 0.854616 0.792452 13 1 0 -0.488437 2.132990 -1.452399 14 8 0 -1.844451 -0.735777 1.484782 15 16 0 -2.125167 -0.392482 0.096003 16 8 0 -1.813713 1.212968 -0.241985 17 1 0 -0.467857 2.607863 0.295406 18 1 0 -0.981198 -0.854490 -1.987200 19 6 0 0.639719 0.796821 -0.188098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871240 0.7813176 0.6543088 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 344.3121665215 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011068 -0.002657 0.000100 Ang= -1.30 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) = -0.772018941414E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000193651 -0.000042684 -0.000044596 2 6 -0.000173422 -0.000199382 -0.000045308 3 6 0.000010353 -0.000123329 0.000174995 4 6 -0.000388200 0.000122486 -0.000160973 5 6 0.000120779 0.000003801 -0.000084274 6 1 -0.000055485 -0.000117157 0.000022308 7 1 0.000013968 -0.000007405 -0.000050395 8 1 -0.000004189 0.000029464 0.000021997 9 6 0.000285426 -0.000277210 0.000180922 10 6 -0.000168083 0.000374820 -0.000642500 11 1 -0.000017121 0.000012713 0.000069910 12 1 0.000009806 -0.000036544 -0.000021996 13 1 0.000085827 0.000263562 0.000138899 14 8 -0.000240460 -0.000540871 -0.000421301 15 16 0.000181039 -0.000180191 0.000018860 16 8 0.000681546 0.000673557 0.000611820 17 1 -0.000183970 0.000041756 -0.000275945 18 1 -0.000125713 -0.000099409 -0.000001818 19 6 -0.000225749 0.000102024 0.000509395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681546 RMS 0.000251805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908656 RMS 0.000208362 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07607 0.09512 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23489 Eigenvalues --- 0.24444 0.24729 0.32347 0.32504 0.32884 Eigenvalues --- 0.33130 0.33204 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37450 0.39719 0.41453 Eigenvalues --- 0.43782 0.45080 0.45795 0.46228 0.57847 Eigenvalues --- 0.92274 Eigenvalue 1 is 6.06D-05 Eigenvector: D39 D37 D38 D42 D43 1 0.37908 0.37396 0.37112 -0.27477 -0.26479 D40 D41 D44 D45 D46 1 -0.25733 -0.24736 -0.24425 -0.23428 -0.22882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94824855D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.131D+01 DidBck=T Rises=F En-DIIS coefs: 0.32986 0.00000 0.00000 0.00000 0.67014 Iteration 1 RMS(Cart)= 0.11430594 RMS(Int)= 0.24424719 Iteration 2 RMS(Cart)= 0.09661556 RMS(Int)= 0.17445559 Iteration 3 RMS(Cart)= 0.06954348 RMS(Int)= 0.11032219 Iteration 4 RMS(Cart)= 0.06654258 RMS(Int)= 0.05577821 Iteration 5 RMS(Cart)= 0.03831200 RMS(Int)= 0.03370030 Iteration 6 RMS(Cart)= 0.00726818 RMS(Int)= 0.03326032 Iteration 7 RMS(Cart)= 0.00024728 RMS(Int)= 0.03325990 Iteration 8 RMS(Cart)= 0.00001076 RMS(Int)= 0.03325989 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.03325989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64477 0.00003 0.00011 -0.00044 0.01248 2.65725 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01346 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.80655 0.00011 0.00055 0.00527 0.03847 2.84502 R7 2.65980 0.00056 0.00063 -0.00396 -0.01120 2.64860 R8 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R9 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R10 2.65104 0.00033 0.00056 0.01708 0.00915 2.66019 R11 2.05670 -0.00001 0.00002 0.00008 0.00011 2.05680 R12 2.08637 0.00011 -0.00013 0.00573 0.00560 2.09197 R13 3.46782 0.00014 0.00156 -0.03628 -0.00853 3.45929 R14 2.09103 -0.00007 -0.00071 0.00425 0.00354 2.09457 R15 2.09921 0.00026 0.00009 0.00285 0.00294 2.10215 R16 2.70716 0.00072 0.00189 -0.00973 -0.03735 2.66981 R17 2.09754 0.00026 0.00046 0.00230 0.00276 2.10029 R18 2.83473 0.00059 0.00090 0.01977 -0.00662 2.82812 R19 2.75496 0.00066 0.00102 0.01327 0.01428 2.76924 R20 3.15574 0.00091 0.00234 0.01813 0.00761 3.16334 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00600 0.00297 2.09635 A3 2.09406 -0.00007 -0.00030 0.00211 -0.00131 2.09274 A4 2.09947 -0.00002 -0.00020 0.01721 0.00587 2.10534 A5 2.09144 0.00002 0.00031 -0.00679 -0.00092 2.09052 A6 2.09227 0.00000 -0.00010 -0.01040 -0.00494 2.08732 A7 2.10578 -0.00018 -0.00024 -0.07533 -0.02852 2.07726 A8 2.08857 -0.00001 0.00021 -0.00733 -0.00932 2.07925 A9 2.08871 0.00019 -0.00006 0.08329 0.03769 2.12640 A10 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A11 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 A12 2.09304 0.00002 -0.00009 -0.01045 -0.00070 2.09234 A13 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A14 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A15 2.09464 -0.00003 0.00014 0.00439 0.00356 2.09821 A16 1.96437 0.00007 0.00093 -0.02674 -0.01177 1.95260 A17 1.89883 -0.00032 -0.00547 0.08472 0.05923 1.95806 A18 1.94180 -0.00001 0.00087 -0.03062 -0.03401 1.90779 A19 1.91224 0.00009 0.00204 -0.00906 0.00177 1.91401 A20 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A21 1.88882 0.00024 0.00200 -0.01498 -0.00963 1.87919 A22 1.81893 -0.00001 -0.00121 -0.08521 -0.02992 1.78900 A23 1.90750 -0.00002 0.00024 0.00029 -0.00783 1.89967 A24 1.93025 0.00020 0.00248 -0.00353 0.05632 1.98657 A25 1.81262 0.00024 0.00096 0.06088 0.11165 1.92427 A26 2.02687 -0.00027 -0.00112 0.08326 -0.08366 1.94321 A27 1.95822 -0.00013 -0.00139 -0.05649 -0.04092 1.91730 A28 1.87466 -0.00040 -0.00252 0.01476 0.00171 1.87637 A29 1.70234 0.00044 -0.00140 -0.01999 -0.11283 1.58950 A30 1.96414 0.00011 0.00408 -0.02133 -0.00632 1.95782 A31 2.16047 -0.00031 -0.00168 -0.02443 -0.18490 1.97557 A32 2.08696 -0.00014 -0.00031 -0.01460 0.00985 2.09681 A33 2.12293 0.00025 0.00085 0.11966 0.01451 2.13745 A34 2.07287 -0.00011 -0.00035 -0.10412 -0.02405 2.04882 D1 0.01315 -0.00007 -0.00343 -0.01220 -0.01599 -0.00283 D2 -3.12435 0.00000 -0.00343 -0.01888 -0.02369 3.13515 D3 -3.13477 -0.00007 -0.00377 -0.00970 -0.01312 3.13530 D4 0.01091 0.00000 -0.00378 -0.01638 -0.02082 -0.00991 D5 -0.00301 0.00002 0.00217 0.00210 0.00497 0.00197 D6 3.13240 0.00000 0.00148 0.00528 0.00717 3.13957 D7 -3.13826 0.00002 0.00251 -0.00041 0.00209 -3.13617 D8 -0.00286 0.00000 0.00183 0.00277 0.00429 0.00143 D9 -3.13193 0.00016 0.00548 -0.03358 -0.03118 3.12008 D10 -0.00727 0.00005 0.00030 0.01081 0.01018 0.00291 D11 0.00557 0.00008 0.00549 -0.02688 -0.02348 -0.01791 D12 3.13023 -0.00002 0.00031 0.01751 0.01788 -3.13508 D13 0.23671 -0.00007 -0.01442 0.35247 0.34099 0.57770 D14 2.35941 -0.00013 -0.01503 0.38255 0.37792 2.73733 D15 -1.84455 -0.00004 -0.01551 0.39932 0.38185 -1.46270 D16 -2.88794 0.00004 -0.00924 0.30895 0.29893 -2.58901 D17 -0.76525 -0.00002 -0.00986 0.33904 0.33587 -0.42938 D18 1.31398 0.00007 -0.01033 0.35580 0.33980 1.65378 D19 -0.00864 0.00003 0.00405 0.00076 0.00649 -0.00214 D20 3.10144 0.00022 0.01347 0.03402 0.05400 -3.12774 D21 3.11619 -0.00008 -0.00108 0.04317 0.04840 -3.11859 D22 -0.05692 0.00011 0.00834 0.07643 0.09591 0.03899 D23 3.12735 -0.00003 0.00229 0.01869 0.02026 -3.13557 D24 -0.00806 -0.00001 0.00298 0.01553 0.01808 0.01002 D25 -0.01305 0.00006 0.00222 0.00937 0.01183 -0.00122 D26 3.13472 0.00008 0.00291 0.00621 0.00965 -3.13881 D27 0.01883 -0.00008 -0.00533 -0.01076 -0.01750 0.00133 D28 -3.09215 -0.00028 -0.01449 -0.04708 -0.06331 3.12772 D29 -3.12157 0.00001 -0.00540 -0.02011 -0.02595 3.13567 D30 0.05063 -0.00018 -0.01456 -0.05642 -0.07175 -0.02112 D31 -1.01716 -0.00012 0.00575 -0.04955 -0.04878 -1.06595 D32 1.01667 0.00006 0.00885 -0.07667 -0.09841 0.91826 D33 1.13701 -0.00019 0.00466 -0.03343 -0.02191 1.11510 D34 -3.11234 -0.00001 0.00776 -0.06055 -0.07154 3.09931 D35 -3.12923 -0.00007 0.00673 -0.05348 -0.03655 3.11740 D36 -1.09540 0.00011 0.00983 -0.08060 -0.08618 -1.18158 D37 2.06980 0.00015 0.00803 1.19809 1.16836 -3.04503 D38 -2.21627 0.00022 0.00820 1.18929 1.19145 -1.02482 D39 -0.05780 0.00007 0.00645 1.21497 1.16565 1.10785 D40 -1.52566 -0.00010 -0.00499 -0.82403 -0.81393 -2.33960 D41 1.58466 0.00009 0.00436 -0.78950 -0.76709 0.81757 D42 0.54189 -0.00015 -0.00546 -0.88079 -0.87003 -0.32815 D43 -2.63097 0.00004 0.00388 -0.84626 -0.82319 2.82902 D44 2.62278 -0.00013 -0.00610 -0.78217 -0.81425 1.80854 D45 -0.55008 0.00006 0.00325 -0.74764 -0.76740 -1.31748 D46 -0.64233 -0.00011 -0.00853 -0.73336 -0.68031 -1.32264 D47 1.32008 -0.00030 -0.01080 -0.73350 -0.73291 0.58717 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460805 0.001800 NO RMS Displacement 0.347880 0.001200 NO Predicted change in Energy=-8.140327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460516 0.094411 0.113809 2 6 0 -0.199608 -0.280009 0.578836 3 6 0 0.893233 0.604878 0.482313 4 6 0 -0.575832 2.247374 -0.552786 5 6 0 -1.650662 1.366433 -0.454599 6 1 0 2.390959 -0.915291 0.906552 7 1 0 -2.297469 -0.597918 0.187197 8 1 0 -0.057464 -1.263616 1.023908 9 6 0 2.231465 0.174185 1.021043 10 6 0 1.808196 2.862525 -0.240206 11 1 0 -0.724503 3.235356 -0.988198 12 1 0 -2.633587 1.658714 -0.819389 13 1 0 1.539285 3.892757 0.081913 14 8 0 3.582937 0.792929 -1.193278 15 16 0 3.615652 1.084589 0.242451 16 8 0 2.896320 2.551839 0.605651 17 1 0 2.141348 2.893269 -1.300079 18 1 0 2.268953 0.372749 2.110867 19 6 0 0.697585 1.871456 -0.085075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395109 0.000000 3 C 2.436495 1.409483 0.000000 4 C 2.421211 2.794598 2.434620 0.000000 5 C 1.406159 2.425761 2.815878 1.393182 0.000000 6 H 4.059779 2.687382 2.175793 4.575366 4.836703 7 H 1.088667 2.157653 3.422629 3.406948 2.165395 8 H 2.154315 1.088934 2.165275 3.883519 3.411952 9 C 3.802652 2.512361 1.505520 3.828312 4.320866 10 C 4.297936 3.818065 2.540897 2.481875 3.774646 11 H 3.409057 3.884444 3.420364 1.089861 2.152992 12 H 2.166563 3.411442 3.904287 2.156839 1.088413 13 H 4.840171 4.547819 3.374589 2.753879 4.104378 14 O 5.256693 4.312682 3.174504 4.452078 5.316494 15 S 5.173440 4.065894 2.774747 4.421878 5.319716 16 O 5.026220 4.195814 2.796110 3.672944 4.817091 17 H 4.775575 4.368077 3.157760 2.891141 4.174375 18 H 4.239653 2.977752 2.144453 4.324589 4.788779 19 C 2.802650 2.423744 1.401580 1.407714 2.430198 6 7 8 9 10 6 H 0.000000 7 H 4.753899 0.000000 8 H 2.475859 2.482108 0.000000 9 C 1.107025 4.669334 2.703049 0.000000 10 C 3.990809 5.386448 4.701457 2.999513 0.000000 11 H 5.524858 4.306944 4.973355 4.705908 2.667032 12 H 5.903426 2.493708 4.309776 5.409228 4.638324 13 H 4.952040 5.907447 5.479520 3.897289 1.112408 14 O 2.957721 6.198333 4.732632 2.666934 2.888127 15 S 2.437298 6.148079 4.429054 1.830578 2.580874 16 O 3.516664 6.088639 4.843292 2.503562 1.412804 17 H 4.408703 5.839818 5.245511 3.576192 1.111426 18 H 1.767571 5.049249 3.044895 1.108400 3.455260 19 C 3.408343 3.891309 3.410076 2.541065 1.496575 11 12 13 14 15 11 H 0.000000 12 H 2.481713 0.000000 13 H 2.588832 4.818315 0.000000 14 O 4.955961 6.287650 3.925756 0.000000 15 S 4.997724 6.364756 3.496123 1.465420 0.000000 16 O 4.014712 5.779991 1.978360 2.607940 1.673970 17 H 2.902998 4.955321 1.808689 2.549709 2.797194 18 H 5.172959 5.854486 4.127896 3.580569 2.410662 19 C 2.167531 3.417775 2.195906 3.273620 3.039991 16 17 18 19 16 O 0.000000 17 H 2.078067 0.000000 18 H 2.721708 4.243095 0.000000 19 C 2.403010 2.145877 3.088281 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 2.950133 -0.833782 0.133020 2 6 0 1.719413 -1.441614 -0.116375 3 6 0 0.547526 -0.667703 -0.236306 4 6 0 1.876334 1.336256 0.145524 5 6 0 3.029867 0.564018 0.263712 6 1 0 -0.803910 -2.365291 -0.075401 7 1 0 3.849091 -1.440145 0.229943 8 1 0 1.662456 -2.523819 -0.222981 9 6 0 -0.756696 -1.358578 -0.533443 10 6 0 -0.565123 1.616367 -0.201654 11 1 0 1.939063 2.420093 0.241217 12 1 0 3.989286 1.038952 0.460164 13 1 0 -0.409326 2.510712 -0.844558 14 8 0 -2.096987 -0.188197 1.453104 15 16 0 -2.200785 -0.369528 0.002656 16 8 0 -1.641536 0.962952 -0.842277 17 1 0 -0.868285 1.952400 0.813453 18 1 0 -0.845810 -1.518863 -1.626565 19 6 0 0.633241 0.725098 -0.105208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708827 0.7489513 0.6345911 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 344.9145332842 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 0.074038 0.012252 -0.001808 Ang= 8.61 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) = -0.741042055717E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 0.001629996 0.003640635 -0.001395405 2 6 0.000103711 0.001012489 -0.000141212 3 6 0.006083495 -0.005844691 0.003663150 4 6 -0.000194834 -0.001988880 0.001281498 5 6 0.000842399 -0.004216554 0.001440416 6 1 -0.001401872 0.001218211 -0.000934469 7 1 0.000227863 0.000303518 0.000094462 8 1 -0.000107834 0.000212856 -0.000448412 9 6 -0.006463337 -0.005001539 -0.003267875 10 6 -0.007659980 0.009672377 -0.003729454 11 1 0.000314126 -0.000552078 -0.000100976 12 1 0.000257078 -0.000261273 0.000313996 13 1 -0.001900678 -0.001105311 -0.000217362 14 8 0.000730487 0.003129390 -0.000165501 15 16 0.002906319 -0.017543740 0.006927781 16 8 0.012298306 0.014043450 -0.000954333 17 1 0.001491390 0.001379279 -0.001433521 18 1 0.000082668 0.000599962 -0.000134512 19 6 -0.009239304 0.001301902 -0.000798271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543740 RMS 0.004591736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014041771 RMS 0.002973332 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.20D-03 DEPred=-8.14D-03 R=-3.94D-01 Trust test=-3.94D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -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 -0.51985. Iteration 1 RMS(Cart)= 0.09266856 RMS(Int)= 0.06934927 Iteration 2 RMS(Cart)= 0.06309408 RMS(Int)= 0.01342722 Iteration 3 RMS(Cart)= 0.01327508 RMS(Int)= 0.00616829 Iteration 4 RMS(Cart)= 0.00022778 RMS(Int)= 0.00616527 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00616527 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65725 -0.00503 -0.00655 0.00000 -0.00881 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.84502 -0.00606 -0.01939 0.00000 -0.02455 2.82047 R7 2.64860 0.00679 0.00572 0.00000 0.00735 2.65596 R8 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R9 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R10 2.66019 -0.00147 -0.00358 0.00000 -0.00213 2.65806 R11 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R12 2.09197 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R13 3.45929 0.00133 0.00172 0.00000 -0.00211 3.45718 R14 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R15 2.10215 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R16 2.66981 0.01397 0.01809 0.00000 0.02329 2.69311 R17 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09898 R18 2.82812 0.00996 0.00487 0.00000 0.00925 2.83737 R19 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R20 3.16334 0.01404 -0.00319 0.00000 -0.00224 3.16111 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A3 2.09274 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A5 2.09052 -0.00044 -0.00012 0.00000 -0.00115 2.08937 A6 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A7 2.07726 -0.00437 0.00955 0.00000 0.00088 2.07814 A8 2.07925 -0.00060 0.00414 0.00000 0.00427 2.08352 A9 2.12640 0.00497 -0.01357 0.00000 -0.00489 2.12151 A10 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A11 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A12 2.09234 -0.00049 -0.00024 0.00000 -0.00195 2.09039 A13 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A14 2.09500 -0.00065 0.00041 0.00000 0.00059 2.09558 A15 2.09821 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A16 1.95260 -0.00092 0.00377 0.00000 0.00148 1.95408 A17 1.95806 0.00145 -0.02247 0.00000 -0.01892 1.93914 A18 1.90779 -0.00093 0.01487 0.00000 0.01542 1.92321 A19 1.91401 0.00049 -0.00223 0.00000 -0.00471 1.90930 A20 1.84743 0.00078 0.00401 0.00000 0.00443 1.85187 A21 1.87919 -0.00093 0.00337 0.00000 0.00376 1.88295 A22 1.78900 0.00216 0.00994 0.00000 -0.00041 1.78859 A23 1.89967 -0.00031 0.00411 0.00000 0.00613 1.90581 A24 1.98657 0.00106 -0.03018 0.00000 -0.03841 1.94816 A25 1.92427 0.00071 -0.05339 0.00000 -0.06293 1.86134 A26 1.94321 -0.00359 0.04841 0.00000 0.07971 2.02292 A27 1.91730 0.00012 0.01815 0.00000 0.01175 1.92905 A28 1.87637 0.00013 0.00093 0.00000 0.00200 1.87837 A29 1.58950 0.00323 0.05801 0.00000 0.07484 1.66434 A30 1.95782 -0.00413 0.00037 0.00000 -0.00142 1.95640 A31 1.97557 0.00052 0.09360 0.00000 0.12724 2.10281 A32 2.09681 -0.00252 -0.00598 0.00000 -0.01013 2.08668 A33 2.13745 0.00020 0.00025 0.00000 0.01864 2.15609 A34 2.04882 0.00230 0.00560 0.00000 -0.00843 2.04038 D1 -0.00283 0.00007 0.00897 0.00000 0.00890 0.00607 D2 3.13515 0.00022 0.01230 0.00000 0.01267 -3.13537 D3 3.13530 0.00003 0.00763 0.00000 0.00743 -3.14046 D4 -0.00991 0.00018 0.01097 0.00000 0.01119 0.00128 D5 0.00197 -0.00004 -0.00335 0.00000 -0.00363 -0.00166 D6 3.13957 -0.00008 -0.00418 0.00000 -0.00416 3.13540 D7 -3.13617 0.00000 -0.00201 0.00000 -0.00215 -3.13831 D8 0.00143 -0.00004 -0.00284 0.00000 -0.00268 -0.00125 D9 3.12008 0.00016 0.01272 0.00000 0.01360 3.13368 D10 0.00291 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D11 -0.01791 0.00001 0.00939 0.00000 0.00984 -0.00807 D12 -3.13508 -0.00014 -0.00797 0.00000 -0.00784 3.14027 D13 0.57770 -0.00028 -0.14609 0.00000 -0.14710 0.43060 D14 2.73733 0.00076 -0.16268 0.00000 -0.16617 2.57116 D15 -1.46270 -0.00010 -0.16317 0.00000 -0.16336 -1.62606 D16 -2.58901 -0.00020 -0.12834 0.00000 -0.12888 -2.71789 D17 -0.42938 0.00084 -0.14493 0.00000 -0.14795 -0.57733 D18 1.65378 -0.00003 -0.14542 0.00000 -0.14514 1.50865 D19 -0.00214 -0.00013 -0.00522 0.00000 -0.00588 -0.00803 D20 -3.12774 0.00082 -0.02841 0.00000 -0.03046 3.12498 D21 -3.11859 -0.00015 -0.02296 0.00000 -0.02411 3.14048 D22 0.03899 0.00080 -0.04615 0.00000 -0.04869 -0.00970 D23 -3.13557 -0.00036 -0.01029 0.00000 -0.00969 3.13792 D24 0.01002 -0.00032 -0.00946 0.00000 -0.00916 0.00086 D25 -0.00122 -0.00008 -0.00660 0.00000 -0.00644 -0.00766 D26 -3.13881 -0.00004 -0.00578 0.00000 -0.00591 3.13846 D27 0.00133 0.00016 0.01085 0.00000 0.01119 0.01252 D28 3.12772 -0.00075 0.03297 0.00000 0.03441 -3.12105 D29 3.13567 0.00045 0.01454 0.00000 0.01444 -3.13308 D30 -0.02112 -0.00047 0.03665 0.00000 0.03766 0.01654 D31 -1.06595 0.00043 0.01678 0.00000 0.01800 -1.04795 D32 0.91826 -0.00279 0.03968 0.00000 0.04484 0.96310 D33 1.11510 0.00064 0.00449 0.00000 0.00317 1.11826 D34 3.09931 -0.00258 0.02739 0.00000 0.03001 3.12932 D35 3.11740 0.00131 0.00989 0.00000 0.00799 3.12539 D36 -1.18158 -0.00191 0.03279 0.00000 0.03483 -1.14674 D37 -3.04503 -0.00501 -0.52378 0.00000 -0.51970 2.71846 D38 -1.02482 -0.00395 -0.53613 0.00000 -0.53827 -1.56309 D39 1.10785 -0.00575 -0.52003 0.00000 -0.51528 0.59257 D40 -2.33960 -0.00125 0.36364 0.00000 0.36058 -1.97901 D41 0.81757 -0.00028 0.34087 0.00000 0.33663 1.15421 D42 -0.32815 -0.00025 0.38814 0.00000 0.38771 0.05956 D43 2.82902 0.00071 0.36537 0.00000 0.36375 -3.09041 D44 1.80854 -0.00169 0.36657 0.00000 0.37090 2.17944 D45 -1.31748 -0.00073 0.34380 0.00000 0.34695 -0.97053 D46 -1.32264 0.00473 0.30540 0.00000 0.29616 -1.02648 D47 0.58717 0.00562 0.33356 0.00000 0.33214 0.91930 Item Value Threshold Converged? Maximum Force 0.014042 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.713035 0.001800 NO RMS Displacement 0.158943 0.001200 NO Predicted change in Energy=-3.836701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435342 0.076792 0.074523 2 6 0 -0.184624 -0.276739 0.579041 3 6 0 0.896165 0.622891 0.512932 4 6 0 -0.556764 2.230791 -0.586138 5 6 0 -1.622701 1.335881 -0.511813 6 1 0 2.334152 -0.887622 1.092151 7 1 0 -2.265114 -0.625883 0.131465 8 1 0 -0.041774 -1.258026 1.028505 9 6 0 2.217126 0.211828 1.073048 10 6 0 1.786105 2.925516 -0.170665 11 1 0 -0.706072 3.207455 -1.045996 12 1 0 -2.596700 1.611797 -0.911505 13 1 0 1.561003 3.813505 0.459235 14 8 0 3.481658 0.486865 -1.256883 15 16 0 3.594448 0.952991 0.124059 16 8 0 3.072813 2.532655 0.299481 17 1 0 1.917810 3.249524 -1.224897 18 1 0 2.308244 0.548838 2.124312 19 6 0 0.705857 1.887570 -0.069926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394209 0.000000 3 C 2.434410 1.407768 0.000000 4 C 2.418281 2.789952 2.429876 0.000000 5 C 1.401499 2.420449 2.811252 1.393775 0.000000 6 H 4.021783 2.642100 2.164475 4.571493 4.813870 7 H 1.088814 2.156540 3.420327 3.404996 2.162180 8 H 2.152638 1.088737 2.164116 3.878677 3.405916 9 C 3.788905 2.500228 1.492528 3.810981 4.303434 10 C 4.307327 3.834093 2.561519 2.478769 3.776676 11 H 3.404181 3.879724 3.417219 1.089787 2.151359 12 H 2.162694 3.406818 3.899623 2.156468 1.088374 13 H 4.805113 4.448782 3.259587 2.843014 4.149401 14 O 5.110547 4.170771 3.136164 4.449722 5.227852 15 S 5.105778 4.000079 2.746074 4.401104 5.269685 16 O 5.138612 4.310655 2.903542 3.748236 4.913076 17 H 4.795659 4.484300 3.311043 2.751244 4.087264 18 H 4.294053 3.046938 2.143828 4.287630 4.798012 19 C 2.807938 2.428651 1.405472 1.406587 2.433476 6 7 8 9 10 6 H 0.000000 7 H 4.705812 0.000000 8 H 2.405467 2.479420 0.000000 9 C 1.105826 4.656051 2.695382 0.000000 10 C 4.054021 5.395933 4.720295 3.016074 0.000000 11 H 5.530306 4.302500 4.968437 4.691398 2.656434 12 H 5.880054 2.490974 4.304321 5.391779 4.635050 13 H 4.806136 5.869819 5.349149 3.712054 1.111741 14 O 2.953633 6.015904 4.547771 2.665195 3.162561 15 S 2.431750 6.068556 4.350717 1.829459 2.692178 16 O 3.587791 6.204680 4.959979 2.591687 1.425130 17 H 4.760045 5.861343 5.407014 3.820698 1.110735 18 H 1.769024 5.125135 3.160402 1.107716 3.344868 19 C 3.421032 3.896752 3.414715 2.529512 1.501472 11 12 13 14 15 11 H 0.000000 12 H 2.477637 0.000000 13 H 2.787947 4.900301 0.000000 14 O 4.998316 6.191219 4.207198 0.000000 15 S 4.994608 6.311635 3.525590 1.461847 0.000000 16 O 4.067633 5.870081 1.987880 2.602822 1.672787 17 H 2.630310 4.812605 1.811542 3.174733 3.147199 18 H 5.119101 5.865539 3.740174 3.579556 2.412192 19 C 2.165260 3.419238 2.172674 3.328049 3.042208 16 17 18 19 16 O 0.000000 17 H 2.042465 0.000000 18 H 2.801803 4.320108 0.000000 19 C 2.480943 2.158172 3.028948 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 2.910336 -0.871338 0.138571 2 6 0 1.681439 -1.436731 -0.199009 3 6 0 0.536392 -0.630713 -0.343963 4 6 0 1.881659 1.316158 0.207622 5 6 0 3.011391 0.511343 0.343953 6 1 0 -0.792074 -2.337664 -0.424265 7 1 0 3.790248 -1.503366 0.247255 8 1 0 1.605977 -2.512022 -0.351995 9 6 0 -0.759132 -1.271576 -0.716191 10 6 0 -0.514564 1.704742 -0.293791 11 1 0 1.964100 2.390375 0.371621 12 1 0 3.968474 0.954127 0.613200 13 1 0 -0.369385 2.393908 -1.153989 14 8 0 -1.998878 -0.441902 1.492414 15 16 0 -2.171800 -0.390206 0.041751 16 8 0 -1.775715 1.108858 -0.586053 17 1 0 -0.651674 2.301349 0.633028 18 1 0 -0.894646 -1.249658 -1.815368 19 6 0 0.639897 0.756546 -0.143588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759481 0.7572519 0.6365311 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 343.9022540173 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 0.004428 -0.000689 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.034265 -0.005758 0.001007 Ang= -3.98 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) = -0.776496713099E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000531109 0.000885959 -0.000443119 2 6 0.000024623 0.000319227 -0.000126896 3 6 0.001827056 -0.001048500 0.000618901 4 6 0.000023435 -0.000356065 0.000568957 5 6 0.000334708 -0.001156303 0.000252401 6 1 -0.000372483 0.000264378 -0.000349269 7 1 0.000068342 0.000080054 0.000028723 8 1 -0.000031416 0.000015850 -0.000136289 9 6 -0.002010280 -0.000663311 -0.001302115 10 6 -0.000703203 0.001542091 -0.002176731 11 1 0.000105440 -0.000120484 -0.000074489 12 1 0.000077812 -0.000059417 0.000081466 13 1 -0.000285829 -0.000199549 0.000246061 14 8 0.000213325 0.000610065 -0.000109280 15 16 -0.000530806 -0.004160212 0.001276594 16 8 0.002231706 0.003900807 0.000232867 17 1 0.000355227 0.000424622 -0.000734215 18 1 0.000069673 0.000291372 0.000071241 19 6 -0.001928438 -0.000570584 0.002075191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160212 RMS 0.001121843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003610472 RMS 0.000724795 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 Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01720 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02514 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21728 0.22001 0.22683 0.23064 Eigenvalues --- 0.24277 0.24713 0.32492 0.32537 0.32887 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38365 0.39551 0.41448 Eigenvalues --- 0.43922 0.45746 0.46104 0.46436 0.50117 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86575243D-04 EMin= 2.77550440D-04 Quartic linear search produced a step of -0.10491. Iteration 1 RMS(Cart)= 0.01803413 RMS(Int)= 0.00054132 Iteration 2 RMS(Cart)= 0.00027596 RMS(Int)= 0.00049880 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63310 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65948 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.82047 -0.00284 -0.00134 -0.00424 -0.00602 2.81445 R7 2.65596 0.00042 0.00038 -0.00254 -0.00205 2.65390 R8 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R9 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R10 2.65806 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R11 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R12 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R13 3.45718 -0.00032 0.00057 -0.00260 -0.00236 3.45481 R14 2.09328 0.00016 -0.00013 0.00080 0.00067 2.09395 R15 2.10089 0.00004 -0.00012 0.00027 0.00014 2.10103 R16 2.69311 0.00235 0.00121 0.00110 0.00275 2.69586 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10121 R18 2.83737 0.00249 0.00001 0.00322 0.00358 2.84095 R19 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76290 R20 3.16111 0.00361 -0.00041 0.00730 0.00703 3.16814 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09292 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09597 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08937 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.07814 -0.00100 0.00183 -0.00553 -0.00437 2.07377 A8 2.08352 0.00015 0.00039 0.00000 0.00043 2.08394 A9 2.12151 0.00085 -0.00222 0.00550 0.00391 2.12542 A10 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A11 2.10629 0.00020 -0.00017 0.00083 0.00095 2.10723 A12 2.09039 -0.00016 0.00016 -0.00088 -0.00088 2.08951 A13 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09062 A14 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A15 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A16 1.95408 -0.00040 0.00061 -0.00325 -0.00283 1.95125 A17 1.93914 0.00004 -0.00255 0.00629 0.00401 1.94315 A18 1.92321 0.00011 0.00138 -0.00282 -0.00137 1.92184 A19 1.90930 0.00027 0.00004 0.00035 0.00023 1.90954 A20 1.85187 0.00023 0.00034 0.00162 0.00200 1.85387 A21 1.88295 -0.00024 0.00029 -0.00243 -0.00214 1.88080 A22 1.78859 0.00003 0.00205 -0.00394 -0.00272 1.78588 A23 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A24 1.94816 -0.00011 -0.00206 0.00198 -0.00078 1.94737 A25 1.86134 0.00054 -0.00417 0.00966 0.00469 1.86603 A26 2.02292 -0.00096 0.00141 -0.00823 -0.00430 2.01862 A27 1.92905 0.00050 0.00243 -0.00052 0.00143 1.93049 A28 1.87837 0.00017 -0.00002 0.00121 0.00126 1.87964 A29 1.66434 0.00129 0.00386 -0.00108 0.00417 1.66851 A30 1.95640 -0.00078 0.00022 -0.00442 -0.00436 1.95203 A31 2.10281 -0.00162 0.00554 -0.01725 -0.00894 2.09388 A32 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08548 A33 2.15609 0.00081 -0.00190 0.00432 0.00381 2.15990 A34 2.04038 -0.00012 0.00202 -0.00348 -0.00262 2.03776 D1 0.00607 0.00001 0.00088 -0.00339 -0.00252 0.00355 D2 -3.13537 0.00015 0.00115 -0.00270 -0.00153 -3.13690 D3 -3.14046 -0.00003 0.00076 -0.00207 -0.00132 3.14140 D4 0.00128 0.00010 0.00104 -0.00138 -0.00033 0.00095 D5 -0.00166 -0.00003 -0.00030 0.00156 0.00125 -0.00041 D6 3.13540 -0.00005 -0.00041 0.00130 0.00090 3.13630 D7 -3.13831 0.00001 -0.00018 0.00023 0.00004 -3.13827 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 3.13368 0.00030 0.00114 -0.00398 -0.00280 3.13088 D10 -0.00117 0.00003 -0.00051 0.00108 0.00060 -0.00058 D11 -0.00807 0.00016 0.00086 -0.00467 -0.00378 -0.01185 D12 3.14027 -0.00010 -0.00079 0.00039 -0.00039 3.13988 D13 0.43060 -0.00003 -0.01405 0.02543 0.01132 0.44192 D14 2.57116 0.00007 -0.01540 0.02812 0.01250 2.58366 D15 -1.62606 -0.00013 -0.01579 0.02728 0.01150 -1.61456 D16 -2.71789 0.00024 -0.01238 0.02023 0.00783 -2.71006 D17 -0.57733 0.00034 -0.01373 0.02292 0.00901 -0.56832 D18 1.50865 0.00014 -0.01412 0.02208 0.00800 1.51665 D19 -0.00803 -0.00005 -0.00044 0.00303 0.00257 -0.00546 D20 3.12498 0.00048 -0.00254 0.02388 0.02123 -3.13698 D21 3.14048 -0.00032 -0.00210 0.00826 0.00610 -3.13661 D22 -0.00970 0.00022 -0.00421 0.02912 0.02476 0.01506 D23 3.13792 -0.00018 -0.00106 -0.00346 -0.00448 3.13344 D24 0.00086 -0.00015 -0.00095 -0.00320 -0.00413 -0.00327 D25 -0.00766 0.00000 -0.00066 0.00259 0.00195 -0.00572 D26 3.13846 0.00003 -0.00055 0.00285 0.00230 3.14076 D27 0.01252 0.00003 0.00102 -0.00488 -0.00386 0.00866 D28 -3.12105 -0.00047 0.00304 -0.02441 -0.02127 3.14087 D29 -3.13308 0.00021 0.00142 0.00118 0.00258 -3.13049 D30 0.01654 -0.00029 0.00345 -0.01835 -0.01483 0.00172 D31 -1.04795 0.00027 0.00150 -0.01266 -0.01108 -1.05903 D32 0.96310 -0.00002 0.00330 -0.01756 -0.01382 0.94928 D33 1.11826 -0.00001 0.00057 -0.01223 -0.01177 1.10650 D34 3.12932 -0.00030 0.00238 -0.01713 -0.01450 3.11481 D35 3.12539 0.00027 0.00116 -0.01145 -0.01044 3.11495 D36 -1.14674 -0.00002 0.00296 -0.01634 -0.01318 -1.15992 D37 2.71846 -0.00084 -0.05118 0.08778 0.03697 2.75543 D38 -1.56309 -0.00060 -0.05173 0.09147 0.03965 -1.52344 D39 0.59257 -0.00018 -0.05089 0.09273 0.04225 0.63481 D40 -1.97901 -0.00035 0.03556 -0.08145 -0.04612 -2.02514 D41 1.15421 0.00016 0.03348 -0.06110 -0.02793 1.12628 D42 0.05956 -0.00106 0.03766 -0.09081 -0.05319 0.00637 D43 -3.09041 -0.00055 0.03557 -0.07046 -0.03499 -3.12540 D44 2.17944 -0.00066 0.03507 -0.08440 -0.04897 2.13047 D45 -0.97053 -0.00014 0.03298 -0.06405 -0.03077 -1.00130 D46 -1.02648 0.00044 0.03056 -0.04124 -0.01141 -1.03789 D47 0.91930 0.00104 0.03247 -0.04155 -0.00919 0.91012 Item Value Threshold Converged? Maximum Force 0.003610 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.085155 0.001800 NO RMS Displacement 0.018016 0.001200 NO Predicted change in Energy=-9.283361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434937 0.076463 0.075038 2 6 0 -0.183395 -0.277777 0.574689 3 6 0 0.896100 0.622938 0.511444 4 6 0 -0.560887 2.235230 -0.570861 5 6 0 -1.625316 1.338708 -0.500852 6 1 0 2.327894 -0.892894 1.072931 7 1 0 -2.263415 -0.627834 0.128715 8 1 0 -0.038397 -1.261654 1.017656 9 6 0 2.212241 0.206530 1.070476 10 6 0 1.788090 2.924320 -0.186082 11 1 0 -0.711417 3.213507 -1.026679 12 1 0 -2.600550 1.615981 -0.896281 13 1 0 1.557862 3.831418 0.414173 14 8 0 3.505238 0.505208 -1.241201 15 16 0 3.596679 0.960967 0.145001 16 8 0 3.066724 2.542069 0.318033 17 1 0 1.933179 3.214448 -1.249622 18 1 0 2.296575 0.528959 2.127241 19 6 0 0.704026 1.890040 -0.062889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393374 0.000000 3 C 2.433683 1.407337 0.000000 4 C 2.416904 2.787470 2.427690 0.000000 5 C 1.400413 2.418460 2.809735 1.393436 0.000000 6 H 4.011775 2.633095 2.159409 4.564237 4.804655 7 H 1.088712 2.155902 3.419568 3.403696 2.161207 8 H 2.151606 1.088696 2.163613 3.876155 3.403831 9 C 3.782818 2.493879 1.489342 3.807866 4.298575 10 C 4.308871 3.836529 2.564868 2.478022 3.776849 11 H 3.402691 3.877144 3.414818 1.089704 2.150948 12 H 2.161535 3.404807 3.897997 2.156292 1.088267 13 H 4.813683 4.465784 3.277459 2.829700 4.145298 14 O 5.130461 4.185276 3.145350 4.469418 5.250279 15 S 5.109247 4.001010 2.746211 4.406990 5.275325 16 O 5.138405 4.310531 2.903805 3.747511 4.912626 17 H 4.790185 4.472542 3.300426 2.764045 4.091692 18 H 4.282577 3.035044 2.140318 4.284413 4.789968 19 C 2.807712 2.427644 1.404386 1.406128 2.433437 6 7 8 9 10 6 H 0.000000 7 H 4.694882 0.000000 8 H 2.395490 2.478437 0.000000 9 C 1.105493 4.649147 2.687699 0.000000 10 C 4.055567 5.397369 4.723073 3.024107 0.000000 11 H 5.523432 4.301109 4.965816 4.689109 2.652879 12 H 5.870418 2.489776 4.302158 5.386802 4.634253 13 H 4.831773 5.879505 5.371370 3.741491 1.111817 14 O 2.948903 6.036374 4.558683 2.665502 3.148647 15 S 2.430570 6.071677 4.349179 1.828209 2.689863 16 O 3.593705 6.204394 4.959794 2.598279 1.426587 17 H 4.735009 5.854430 5.391025 3.808977 1.111910 18 H 1.770372 5.111339 3.144768 1.108073 3.368645 19 C 3.416395 3.896423 3.413495 2.528524 1.503365 11 12 13 14 15 11 H 0.000000 12 H 2.477482 0.000000 13 H 2.758168 4.890587 0.000000 14 O 5.016082 6.215580 4.194783 0.000000 15 S 5.000646 6.318146 3.531107 1.462065 0.000000 16 O 4.066131 5.869428 1.987039 2.602366 1.676507 17 H 2.653976 4.820233 1.813761 3.132319 3.128959 18 H 5.118791 5.857058 3.792958 3.578803 2.409601 19 C 2.164240 3.419046 2.173838 3.339606 3.045298 16 17 18 19 16 O 0.000000 17 H 2.048063 0.000000 18 H 2.814067 4.329793 0.000000 19 C 2.480440 2.161760 3.030746 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 2.912427 -0.871077 0.141869 2 6 0 1.682775 -1.436956 -0.188628 3 6 0 0.538058 -0.631557 -0.335432 4 6 0 1.886077 1.316422 0.195515 5 6 0 3.015321 0.512096 0.335266 6 1 0 -0.782322 -2.339233 -0.394488 7 1 0 3.791874 -1.503109 0.253234 8 1 0 1.606073 -2.513196 -0.333831 9 6 0 -0.752304 -1.278085 -0.703000 10 6 0 -0.516250 1.705720 -0.271248 11 1 0 1.968975 2.391291 0.354385 12 1 0 3.973519 0.955940 0.598295 13 1 0 -0.368685 2.421461 -1.109148 14 8 0 -2.019905 -0.432506 1.484026 15 16 0 -2.173064 -0.391715 0.030578 16 8 0 -1.770819 1.109901 -0.597138 17 1 0 -0.662944 2.272023 0.674334 18 1 0 -0.881701 -1.271947 -1.803474 19 6 0 0.642234 0.755946 -0.144951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818908 0.7561674 0.6347644 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 343.8695107529 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000916 0.000906 0.000080 Ang= 0.15 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) = -0.777915370319E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.000116141 0.000212353 -0.000173891 2 6 -0.000181734 -0.000351647 0.000161422 3 6 0.000732429 -0.000681470 0.000558040 4 6 -0.000104301 0.000103980 -0.000060493 5 6 -0.000175369 -0.000360802 -0.000014606 6 1 0.000032419 -0.000104636 -0.000172766 7 1 -0.000014614 -0.000036458 0.000006282 8 1 -0.000023814 -0.000089385 -0.000085688 9 6 -0.000163459 -0.000508348 -0.000618911 10 6 -0.000371838 0.000752352 -0.001042759 11 1 -0.000023993 0.000042561 0.000024849 12 1 -0.000014209 0.000039108 0.000032009 13 1 -0.000242074 -0.000154346 -0.000000191 14 8 0.000064433 0.000626089 -0.000072848 15 16 0.000028317 -0.003187023 0.001149766 16 8 0.001136281 0.002958695 -0.000399502 17 1 0.000219168 -0.000018382 0.000059659 18 1 0.000137839 0.000131085 0.000222510 19 6 -0.000919340 0.000626272 0.000427118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187023 RMS 0.000701140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626562 RMS 0.000418524 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 8 9 DE= -1.42D-04 DEPred=-9.28D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.6048D-01 4.1453D-01 Trust test= 1.53D+00 RLast= 1.38D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00844 0.01158 0.01614 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05921 0.06312 0.06744 Eigenvalues --- 0.07102 0.09928 0.10723 0.12135 0.12338 Eigenvalues --- 0.14937 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19914 0.21150 0.22000 0.22701 0.22961 Eigenvalues --- 0.24432 0.24701 0.31941 0.32500 0.32652 Eigenvalues --- 0.33169 0.33299 0.33808 0.34867 0.34936 Eigenvalues --- 0.34998 0.35039 0.37177 0.39711 0.41560 Eigenvalues --- 0.42612 0.44728 0.45814 0.46173 0.54816 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55013776D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97879 -0.97879 Iteration 1 RMS(Cart)= 0.03967647 RMS(Int)= 0.00103879 Iteration 2 RMS(Cart)= 0.00124595 RMS(Int)= 0.00032502 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00032502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00148 -0.00040 2.64600 R3 2.05737 0.00004 -0.00019 0.00037 0.00018 2.05755 R4 2.65948 0.00048 -0.00080 0.00322 0.00237 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.81445 -0.00014 -0.00589 0.00407 -0.00165 2.81280 R7 2.65390 0.00132 -0.00201 0.00232 0.00003 2.65394 R8 2.63321 0.00029 -0.00063 0.00106 0.00049 2.63370 R9 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R10 2.65720 0.00029 -0.00085 0.00163 0.00071 2.65790 R11 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R12 2.08908 0.00011 -0.00062 0.00147 0.00085 2.08993 R13 3.45481 -0.00019 -0.00231 -0.00304 -0.00507 3.44975 R14 2.09395 0.00026 0.00066 0.00197 0.00263 2.09659 R15 2.10103 -0.00008 0.00014 0.00012 0.00026 2.10129 R16 2.69586 0.00131 0.00270 0.00085 0.00336 2.69922 R17 2.10121 -0.00003 0.00217 -0.00114 0.00103 2.10224 R18 2.84095 0.00128 0.00350 0.00076 0.00393 2.84488 R19 2.76290 -0.00013 0.00040 0.00011 0.00051 2.76341 R20 3.16814 0.00263 0.00688 0.00773 0.01471 3.18285 A1 2.09292 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09597 -0.00009 0.00032 -0.00029 0.00001 2.09599 A3 2.09429 -0.00006 0.00014 0.00016 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00060 0.00097 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08784 A6 2.08808 0.00005 -0.00013 0.00020 0.00015 2.08823 A7 2.07377 -0.00019 -0.00427 -0.00158 -0.00523 2.06855 A8 2.08394 -0.00015 0.00042 -0.00156 -0.00107 2.08287 A9 2.12542 0.00034 0.00383 0.00313 0.00624 2.13166 A10 2.08644 -0.00006 -0.00006 -0.00044 -0.00041 2.08603 A11 2.10723 0.00010 0.00093 0.00040 0.00111 2.10835 A12 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A13 2.09062 0.00013 -0.00020 -0.00022 -0.00041 2.09021 A14 2.09543 -0.00005 -0.00015 0.00061 0.00045 2.09588 A15 2.09713 -0.00009 0.00035 -0.00039 -0.00005 2.09708 A16 1.95125 -0.00003 -0.00277 0.00015 -0.00252 1.94872 A17 1.94315 0.00000 0.00393 0.00725 0.01077 1.95392 A18 1.92184 0.00011 -0.00134 -0.00067 -0.00187 1.91997 A19 1.90954 0.00007 0.00023 -0.00366 -0.00316 1.90637 A20 1.85387 0.00007 0.00196 -0.00010 0.00180 1.85567 A21 1.88080 -0.00022 -0.00210 -0.00351 -0.00563 1.87517 A22 1.78588 -0.00002 -0.00266 0.00120 -0.00103 1.78485 A23 1.90767 0.00006 0.00182 0.00149 0.00321 1.91088 A24 1.94737 -0.00012 -0.00077 0.00014 -0.00013 1.94725 A25 1.86603 0.00013 0.00459 0.00116 0.00634 1.87237 A26 2.01862 -0.00015 -0.00421 -0.00091 -0.00678 2.01184 A27 1.93049 0.00011 0.00140 -0.00262 -0.00097 1.92952 A28 1.87964 0.00019 0.00124 0.00095 0.00218 1.88182 A29 1.66851 0.00082 0.00408 0.00484 0.00819 1.67670 A30 1.95203 -0.00077 -0.00427 -0.01037 -0.01444 1.93759 A31 2.09388 -0.00079 -0.00875 -0.00703 -0.01688 2.07699 A32 2.08548 -0.00025 -0.00118 0.00068 -0.00029 2.08519 A33 2.15990 0.00020 0.00373 0.00140 0.00375 2.16365 A34 2.03776 0.00005 -0.00257 -0.00212 -0.00388 2.03388 D1 0.00355 0.00003 -0.00247 -0.00175 -0.00420 -0.00065 D2 -3.13690 0.00010 -0.00150 0.00065 -0.00083 -3.13773 D3 3.14140 0.00000 -0.00129 -0.00042 -0.00171 3.13970 D4 0.00095 0.00007 -0.00032 0.00198 0.00166 0.00261 D5 -0.00041 0.00001 0.00122 0.00377 0.00499 0.00458 D6 3.13630 -0.00001 0.00088 0.00357 0.00444 3.14074 D7 -3.13827 0.00004 0.00004 0.00245 0.00250 -3.13577 D8 -0.00156 0.00003 -0.00030 0.00225 0.00195 0.00039 D9 3.13088 0.00016 -0.00274 -0.00472 -0.00740 3.12348 D10 -0.00058 -0.00003 0.00059 -0.00298 -0.00242 -0.00300 D11 -0.01185 0.00009 -0.00370 -0.00712 -0.01077 -0.02262 D12 3.13988 -0.00010 -0.00038 -0.00538 -0.00579 3.13408 D13 0.44192 0.00006 0.01108 0.02286 0.03404 0.47596 D14 2.58366 0.00012 0.01224 0.02349 0.03594 2.61960 D15 -1.61456 -0.00008 0.01125 0.02331 0.03457 -1.57999 D16 -2.71006 0.00026 0.00766 0.02104 0.02887 -2.68119 D17 -0.56832 0.00032 0.00882 0.02167 0.03077 -0.53755 D18 1.51665 0.00012 0.00783 0.02149 0.02940 1.54605 D19 -0.00546 -0.00001 0.00251 0.00563 0.00816 0.00270 D20 -3.13698 0.00025 0.02078 0.01078 0.03175 -3.10523 D21 -3.13661 -0.00020 0.00597 0.00746 0.01339 -3.12321 D22 0.01506 0.00006 0.02424 0.01261 0.03698 0.05204 D23 3.13344 -0.00005 -0.00439 0.00020 -0.00420 3.12924 D24 -0.00327 -0.00003 -0.00404 0.00039 -0.00365 -0.00692 D25 -0.00572 -0.00005 0.00190 -0.00106 0.00083 -0.00489 D26 3.14076 -0.00003 0.00225 -0.00087 0.00138 -3.14105 D27 0.00866 0.00005 -0.00378 -0.00366 -0.00744 0.00122 D28 3.14087 -0.00019 -0.02082 -0.00843 -0.02926 3.11161 D29 -3.13049 0.00004 0.00253 -0.00492 -0.00240 -3.13289 D30 0.00172 -0.00020 -0.01451 -0.00969 -0.02422 -0.02250 D31 -1.05903 0.00023 -0.01085 -0.01336 -0.02420 -1.08323 D32 0.94928 -0.00023 -0.01353 -0.02240 -0.03597 0.91331 D33 1.10650 0.00023 -0.01152 -0.01077 -0.02224 1.08426 D34 3.11481 -0.00023 -0.01420 -0.01980 -0.03402 3.08080 D35 3.11495 0.00024 -0.01022 -0.01467 -0.02475 3.09020 D36 -1.15992 -0.00023 -0.01290 -0.02370 -0.03653 -1.19645 D37 2.75543 -0.00051 0.03619 0.04089 0.07670 2.83213 D38 -1.52344 -0.00041 0.03881 0.04351 0.08226 -1.44118 D39 0.63481 -0.00026 0.04135 0.04038 0.08127 0.71608 D40 -2.02514 -0.00035 -0.04515 -0.04837 -0.09347 -2.11861 D41 1.12628 -0.00010 -0.02733 -0.04337 -0.07054 1.05574 D42 0.00637 -0.00057 -0.05206 -0.04733 -0.09948 -0.09311 D43 -3.12540 -0.00032 -0.03425 -0.04232 -0.07654 3.08124 D44 2.13047 -0.00042 -0.04793 -0.04854 -0.09681 2.03366 D45 -1.00130 -0.00017 -0.03012 -0.04354 -0.07387 -1.07517 D46 -1.03789 0.00032 -0.01117 -0.00809 -0.01882 -1.05670 D47 0.91012 0.00071 -0.00899 -0.00750 -0.01644 0.89367 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.184949 0.001800 NO RMS Displacement 0.039590 0.001200 NO Predicted change in Energy=-1.000312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440077 0.078296 0.079293 2 6 0 -0.185225 -0.280749 0.567443 3 6 0 0.895708 0.620339 0.506196 4 6 0 -0.569829 2.243908 -0.547631 5 6 0 -1.634900 1.347667 -0.478659 6 1 0 2.330126 -0.904402 1.026886 7 1 0 -2.267953 -0.627058 0.130278 8 1 0 -0.037808 -1.270364 0.997140 9 6 0 2.208572 0.194238 1.063304 10 6 0 1.790903 2.917576 -0.216752 11 1 0 -0.722946 3.226646 -0.993213 12 1 0 -2.613452 1.630972 -0.861533 13 1 0 1.544682 3.861857 0.316302 14 8 0 3.564655 0.554211 -1.203053 15 16 0 3.606964 0.982928 0.194387 16 8 0 3.049625 2.563855 0.358337 17 1 0 1.968775 3.134662 -1.293225 18 1 0 2.277838 0.480315 2.133013 19 6 0 0.700634 1.891735 -0.057585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393505 0.000000 3 C 2.435560 1.408591 0.000000 4 C 2.416659 2.786610 2.427823 0.000000 5 C 1.400204 2.418186 2.811214 1.393693 0.000000 6 H 4.009746 2.631924 2.157199 4.560778 4.802074 7 H 1.088808 2.156108 3.421414 3.403767 2.161273 8 H 2.151206 1.088904 2.165003 3.875496 3.403348 9 C 3.780788 2.490333 1.488470 3.809957 4.298875 10 C 4.311425 3.840485 2.569304 2.477169 3.777477 11 H 3.402448 3.876416 3.414836 1.089845 2.151043 12 H 2.161658 3.404840 3.899522 2.156530 1.088310 13 H 4.824967 4.496314 3.311294 2.799161 4.130721 14 O 5.188280 4.230060 3.170044 4.514267 5.309396 15 S 5.128765 4.014567 2.753108 4.425636 5.297468 16 O 5.139386 4.312743 2.904905 3.744808 4.911665 17 H 4.779692 4.445991 3.272798 2.791750 4.104065 18 H 4.266413 3.016108 2.139257 4.290142 4.783581 19 C 2.808904 2.427981 1.404404 1.406502 2.434755 6 7 8 9 10 6 H 0.000000 7 H 4.692884 0.000000 8 H 2.396231 2.477669 0.000000 9 C 1.105944 4.645896 2.682473 0.000000 10 C 4.055233 5.399924 4.728273 3.038020 0.000000 11 H 5.519747 4.301199 4.965281 4.692394 2.649123 12 H 5.867983 2.490333 4.301902 5.387126 4.633512 13 H 4.882529 5.892467 5.413642 3.801342 1.111953 14 O 2.936706 6.098564 4.598658 2.665504 3.115201 15 S 2.425981 6.091865 4.359599 1.825527 2.685140 16 O 3.604642 6.205689 4.964025 2.611405 1.428365 17 H 4.671995 5.841812 5.355036 3.775821 1.112456 18 H 1.773046 5.089346 3.117258 1.109466 3.420343 19 C 3.413167 3.897708 3.414178 2.532147 1.505447 11 12 13 14 15 11 H 0.000000 12 H 2.477403 0.000000 13 H 2.694524 4.863561 0.000000 14 O 5.056626 6.280530 4.162842 0.000000 15 S 5.019241 6.342595 3.543459 1.462336 0.000000 16 O 4.061806 5.867606 1.987821 2.596509 1.684291 17 H 2.709951 4.841927 1.816382 3.035406 3.086521 18 H 5.130334 5.849448 3.908041 3.576407 2.403636 19 C 2.164248 3.420161 2.175682 3.362095 3.055515 16 17 18 19 16 O 0.000000 17 H 2.054680 0.000000 18 H 2.843637 4.345133 0.000000 19 C 2.478405 2.163297 3.046046 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 2.923491 -0.869910 0.146188 2 6 0 1.690615 -1.440551 -0.164043 3 6 0 0.542726 -0.637700 -0.312059 4 6 0 1.897246 1.317860 0.173104 5 6 0 3.028765 0.516323 0.313054 6 1 0 -0.776569 -2.344439 -0.315749 7 1 0 3.803772 -1.500517 0.259951 8 1 0 1.613116 -2.519451 -0.289267 9 6 0 -0.744163 -1.296193 -0.666808 10 6 0 -0.516726 1.701537 -0.229257 11 1 0 1.981337 2.395120 0.315239 12 1 0 3.989964 0.965118 0.556154 13 1 0 -0.359026 2.469241 -1.018054 14 8 0 -2.072824 -0.400460 1.463271 15 16 0 -2.181056 -0.392531 0.004967 16 8 0 -1.755861 1.110896 -0.624120 17 1 0 -0.686878 2.203803 0.748666 18 1 0 -0.860396 -1.332951 -1.769556 19 6 0 0.648221 0.752149 -0.140191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0976969 0.7512824 0.6292424 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 343.6286210652 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003593 0.002124 0.000559 Ang= 0.48 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) = -0.779164559133E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.000114833 0.000141790 0.000213607 2 6 0.000060042 0.000121114 -0.000050500 3 6 -0.000642418 -0.000568532 0.000413267 4 6 -0.000130529 -0.000197174 -0.000224292 5 6 0.000084090 0.000054275 0.000050629 6 1 0.000044869 -0.000160093 -0.000028244 7 1 0.000047689 -0.000015720 -0.000038033 8 1 0.000004544 0.000101812 -0.000008959 9 6 0.000641077 0.000022927 -0.000034107 10 6 0.000236776 -0.000351674 0.000547100 11 1 -0.000062543 0.000013883 0.000139599 12 1 0.000019400 0.000022499 0.000036335 13 1 0.000099039 -0.000274154 -0.000242513 14 8 -0.000002967 0.000321166 -0.000264013 15 16 0.000125971 -0.000787664 0.000808206 16 8 -0.000142791 0.001123505 -0.000841114 17 1 0.000031312 -0.000127264 0.000515091 18 1 -0.000158155 -0.000192155 -0.000042004 19 6 -0.000370239 0.000751458 -0.000950052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123505 RMS 0.000365927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644890 RMS 0.000188845 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= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 4.3808D-01 8.5705D-01 Trust test= 1.25D+00 RLast= 2.86D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00672 0.01233 0.01610 0.01741 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05693 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12157 0.12310 Eigenvalues --- 0.14749 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19661 0.21345 0.22000 0.22726 0.23086 Eigenvalues --- 0.24530 0.24664 0.31707 0.32506 0.32751 Eigenvalues --- 0.33174 0.33447 0.34801 0.34878 0.34934 Eigenvalues --- 0.35005 0.35039 0.38005 0.41438 0.41538 Eigenvalues --- 0.42666 0.44539 0.45834 0.46281 0.55611 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.66385516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37145 -0.43921 0.06775 Iteration 1 RMS(Cart)= 0.02844877 RMS(Int)= 0.00053312 Iteration 2 RMS(Cart)= 0.00062521 RMS(Int)= 0.00018573 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00020 -0.00110 -0.00085 2.63250 R2 2.64600 -0.00001 -0.00001 -0.00055 -0.00047 2.64553 R3 2.05755 -0.00003 0.00008 -0.00024 -0.00016 2.05739 R4 2.66185 -0.00035 0.00094 -0.00169 -0.00079 2.66106 R5 2.05773 -0.00010 0.00015 -0.00038 -0.00023 2.05750 R6 2.81280 0.00059 -0.00020 0.00041 0.00029 2.81309 R7 2.65394 0.00064 0.00015 -0.00050 -0.00050 2.65344 R8 2.63370 -0.00017 0.00022 -0.00092 -0.00066 2.63304 R9 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R10 2.65790 0.00002 0.00032 -0.00050 -0.00023 2.65767 R11 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R12 2.08993 0.00016 0.00036 0.00075 0.00111 2.09104 R13 3.44975 0.00004 -0.00172 -0.00135 -0.00293 3.44681 R14 2.09659 -0.00010 0.00093 0.00010 0.00103 2.09761 R15 2.10129 -0.00037 0.00009 -0.00057 -0.00049 2.10080 R16 2.69922 -0.00038 0.00106 -0.00221 -0.00124 2.69798 R17 2.10224 -0.00052 0.00023 -0.00069 -0.00046 2.10178 R18 2.84488 0.00002 0.00122 -0.00044 0.00062 2.84550 R19 2.76341 0.00016 0.00016 0.00042 0.00058 2.76400 R20 3.18285 0.00053 0.00499 0.00181 0.00684 3.18969 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09280 A2 2.09599 -0.00009 -0.00002 -0.00030 -0.00033 2.09565 A3 2.09458 -0.00004 0.00010 0.00008 0.00016 2.09474 A4 2.10712 0.00000 0.00032 0.00015 0.00037 2.10749 A5 2.08784 0.00003 -0.00039 0.00015 -0.00020 2.08764 A6 2.08823 -0.00003 0.00006 -0.00029 -0.00018 2.08805 A7 2.06855 0.00008 -0.00165 -0.00157 -0.00282 2.06573 A8 2.08287 -0.00006 -0.00043 -0.00017 -0.00056 2.08231 A9 2.13166 -0.00001 0.00205 0.00171 0.00332 2.13499 A10 2.08603 0.00000 -0.00015 0.00004 -0.00005 2.08598 A11 2.10835 -0.00008 0.00035 -0.00035 -0.00013 2.10821 A12 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08897 A13 2.09021 0.00005 -0.00014 -0.00013 -0.00026 2.08995 A14 2.09588 0.00000 0.00018 0.00015 0.00033 2.09621 A15 2.09708 -0.00004 -0.00004 -0.00002 -0.00007 2.09701 A16 1.94872 0.00000 -0.00075 -0.00220 -0.00286 1.94587 A17 1.95392 0.00004 0.00373 0.00546 0.00886 1.96278 A18 1.91997 -0.00010 -0.00060 -0.00270 -0.00321 1.91676 A19 1.90637 0.00006 -0.00119 -0.00128 -0.00231 1.90406 A20 1.85567 -0.00004 0.00053 -0.00062 -0.00013 1.85554 A21 1.87517 0.00004 -0.00195 0.00114 -0.00078 1.87440 A22 1.78485 -0.00024 -0.00020 -0.00070 -0.00065 1.78420 A23 1.91088 0.00001 0.00107 -0.00020 0.00081 1.91169 A24 1.94725 -0.00002 0.00001 0.00159 0.00187 1.94912 A25 1.87237 -0.00021 0.00204 0.00164 0.00400 1.87636 A26 2.01184 0.00056 -0.00223 -0.00056 -0.00372 2.00813 A27 1.92952 -0.00012 -0.00046 -0.00165 -0.00196 1.92756 A28 1.88182 0.00014 0.00073 0.00072 0.00140 1.88322 A29 1.67670 0.00017 0.00276 0.00154 0.00385 1.68055 A30 1.93759 -0.00042 -0.00507 -0.00577 -0.01071 1.92688 A31 2.07699 -0.00016 -0.00567 -0.00583 -0.01212 2.06488 A32 2.08519 -0.00004 -0.00003 0.00027 0.00038 2.08558 A33 2.16365 -0.00033 0.00114 -0.00075 -0.00033 2.16333 A34 2.03388 0.00038 -0.00126 0.00056 -0.00019 2.03370 D1 -0.00065 0.00007 -0.00139 0.00139 0.00001 -0.00064 D2 -3.13773 0.00001 -0.00020 -0.00013 -0.00032 -3.13806 D3 3.13970 0.00003 -0.00054 0.00055 0.00001 3.13971 D4 0.00261 -0.00003 0.00064 -0.00096 -0.00032 0.00229 D5 0.00458 0.00000 0.00177 -0.00040 0.00137 0.00595 D6 3.14074 0.00001 0.00159 0.00091 0.00249 -3.13995 D7 -3.13577 0.00004 0.00093 0.00043 0.00137 -3.13440 D8 0.00039 0.00005 0.00075 0.00175 0.00249 0.00289 D9 3.12348 -0.00003 -0.00256 -0.00347 -0.00601 3.11747 D10 -0.00300 -0.00007 -0.00094 -0.00159 -0.00255 -0.00555 D11 -0.02262 0.00003 -0.00374 -0.00196 -0.00568 -0.02830 D12 3.13408 -0.00001 -0.00213 -0.00007 -0.00221 3.13187 D13 0.47596 0.00006 0.01188 0.02135 0.03329 0.50925 D14 2.61960 0.00017 0.01250 0.02207 0.03466 2.65426 D15 -1.57999 0.00018 0.01206 0.02521 0.03726 -1.54273 D16 -2.68119 0.00011 0.01019 0.01939 0.02968 -2.65151 D17 -0.53755 0.00022 0.01082 0.02011 0.03105 -0.50650 D18 1.54605 0.00022 0.01038 0.02325 0.03364 1.57969 D19 0.00270 0.00001 0.00286 0.00081 0.00368 0.00638 D20 -3.10523 -0.00006 0.01036 -0.00223 0.00817 -3.09706 D21 -3.12321 -0.00004 0.00456 0.00280 0.00734 -3.11587 D22 0.05204 -0.00011 0.01206 -0.00025 0.01183 0.06388 D23 3.12924 0.00008 -0.00126 0.00261 0.00134 3.13057 D24 -0.00692 0.00007 -0.00108 0.00129 0.00021 -0.00671 D25 -0.00489 -0.00006 0.00018 -0.00036 -0.00020 -0.00508 D26 -3.14105 -0.00007 0.00036 -0.00167 -0.00132 3.14082 D27 0.00122 0.00006 -0.00250 0.00015 -0.00235 -0.00112 D28 3.11161 0.00011 -0.00943 0.00295 -0.00652 3.10509 D29 -3.13289 -0.00008 -0.00107 -0.00282 -0.00388 -3.13677 D30 -0.02250 -0.00003 -0.00799 -0.00002 -0.00805 -0.03055 D31 -1.08323 0.00013 -0.00824 -0.00974 -0.01796 -1.10119 D32 0.91331 -0.00022 -0.01243 -0.01518 -0.02765 0.88566 D33 1.08426 0.00020 -0.00746 -0.00969 -0.01713 1.06712 D34 3.08080 -0.00015 -0.01165 -0.01513 -0.02682 3.05397 D35 3.09020 0.00020 -0.00849 -0.01047 -0.01887 3.07133 D36 -1.19645 -0.00015 -0.01268 -0.01591 -0.02856 -1.22501 D37 2.83213 0.00000 0.02599 0.02841 0.05421 2.88634 D38 -1.44118 -0.00017 0.02787 0.02851 0.05637 -1.38481 D39 0.71608 -0.00011 0.02733 0.02724 0.05435 0.77043 D40 -2.11861 -0.00012 -0.03160 -0.02580 -0.05734 -2.17595 D41 1.05574 -0.00018 -0.02431 -0.02876 -0.05298 1.00276 D42 -0.09311 -0.00007 -0.03335 -0.02594 -0.05933 -0.15244 D43 3.08124 -0.00013 -0.02606 -0.02891 -0.05497 3.02627 D44 2.03366 -0.00004 -0.03264 -0.02549 -0.05829 1.97537 D45 -1.07517 -0.00009 -0.02536 -0.02845 -0.05393 -1.12910 D46 -1.05670 0.00025 -0.00622 -0.00692 -0.01280 -1.06951 D47 0.89367 0.00037 -0.00549 -0.00697 -0.01239 0.88128 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.122440 0.001800 NO RMS Displacement 0.028415 0.001200 NO Predicted change in Energy=-2.692006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444731 0.082237 0.087602 2 6 0 -0.187510 -0.280920 0.565224 3 6 0 0.894831 0.617488 0.499303 4 6 0 -0.574529 2.246925 -0.539896 5 6 0 -1.641147 1.353574 -0.464664 6 1 0 2.334761 -0.911524 0.985122 7 1 0 -2.273414 -0.621747 0.142462 8 1 0 -0.039339 -1.272086 0.990757 9 6 0 2.207096 0.185478 1.053678 10 6 0 1.792711 2.909964 -0.234758 11 1 0 -0.729106 3.231900 -0.979948 12 1 0 -2.622303 1.641147 -0.837334 13 1 0 1.534230 3.875675 0.251510 14 8 0 3.609564 0.597894 -1.175498 15 16 0 3.614505 1.002602 0.230031 16 8 0 3.032806 2.578964 0.390503 17 1 0 1.997456 3.080437 -1.314588 18 1 0 2.261546 0.438886 2.133003 19 6 0 0.698866 1.889736 -0.061579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.435065 1.408171 0.000000 4 C 2.415964 2.785871 2.427760 0.000000 5 C 1.399956 2.417706 2.811092 1.393345 0.000000 6 H 4.009695 2.633595 2.155758 4.556912 4.800041 7 H 1.088724 2.155432 3.420646 3.403103 2.161078 8 H 2.150582 1.088780 2.164415 3.874632 3.402666 9 C 3.778862 2.488022 1.488624 3.811362 4.298695 10 C 4.310567 3.839660 2.569140 2.477207 3.777113 11 H 3.401788 3.875666 3.414748 1.089823 2.150684 12 H 2.161570 3.404369 3.899322 2.156111 1.088232 13 H 4.826101 4.509999 3.329567 2.779571 4.117878 14 O 5.235191 4.268513 3.189846 4.542019 5.352224 15 S 5.144241 4.026798 2.759972 4.437244 5.312970 16 O 5.135536 4.310441 2.903474 3.740155 4.907008 17 H 4.775353 4.427923 3.251477 2.812472 4.116292 18 H 4.248217 2.995651 2.137471 4.296128 4.776561 19 C 2.807902 2.426992 1.404139 1.406381 2.434257 6 7 8 9 10 6 H 0.000000 7 H 4.693540 0.000000 8 H 2.401330 2.476618 0.000000 9 C 1.106532 4.642940 2.678605 0.000000 10 C 4.047925 5.398949 4.727350 3.042138 0.000000 11 H 5.515137 4.300615 4.964408 4.694422 2.649247 12 H 5.866000 2.490465 4.301226 5.386835 4.633070 13 H 4.908800 5.893798 5.433420 3.835854 1.111695 14 O 2.927754 6.150933 4.637239 2.665751 3.087332 15 S 2.423177 6.108500 4.370753 1.823975 2.678244 16 O 3.608926 6.201778 4.962758 2.617321 1.427708 17 H 4.619329 5.836909 5.329880 3.746121 1.112212 18 H 1.773866 5.064885 3.086458 1.110010 3.454320 19 C 3.408635 3.896618 3.413133 2.534373 1.505773 11 12 13 14 15 11 H 0.000000 12 H 2.476899 0.000000 13 H 2.655866 4.843084 0.000000 14 O 5.079398 6.327630 4.133669 0.000000 15 S 5.029987 6.359621 3.547189 1.462643 0.000000 16 O 4.056654 5.862367 1.986583 2.590299 1.687910 17 H 2.751193 4.862253 1.816492 2.963320 3.052555 18 H 5.141535 5.841259 3.985037 3.576117 2.401994 19 C 2.164234 3.419613 2.177111 3.373698 3.061534 16 17 18 19 16 O 0.000000 17 H 2.056882 0.000000 18 H 2.865498 4.351255 0.000000 19 C 2.475215 2.161976 3.059922 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 2.932857 -0.866159 0.144576 2 6 0 1.698298 -1.441850 -0.147063 3 6 0 0.547429 -0.643241 -0.290835 4 6 0 1.902865 1.319171 0.162766 5 6 0 3.037416 0.521548 0.296932 6 1 0 -0.773025 -2.346662 -0.245555 7 1 0 3.815230 -1.494268 0.255104 8 1 0 1.621849 -2.521921 -0.261274 9 6 0 -0.738215 -1.310908 -0.633388 10 6 0 -0.518009 1.693031 -0.206225 11 1 0 1.986574 2.398022 0.292338 12 1 0 4.000542 0.974773 0.523262 13 1 0 -0.352559 2.491336 -0.962004 14 8 0 -2.113287 -0.369253 1.447163 15 16 0 -2.187105 -0.392620 -0.013429 16 8 0 -1.741888 1.106273 -0.649152 17 1 0 -0.708836 2.155277 0.787218 18 1 0 -0.840627 -1.387221 -1.736025 19 6 0 0.651681 0.747810 -0.130480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1137393 0.7476151 0.6256749 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 343.5495952988 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003801 0.001678 0.000221 Ang= 0.48 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) = -0.779556103602E-01 A.U. after 15 cycles NFock= 14 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 -0.000293998 -0.000034781 0.000086482 2 6 0.000027491 -0.000276565 0.000162818 3 6 -0.000253209 -0.000261845 0.000298717 4 6 -0.000004476 0.000052578 -0.000211128 5 6 -0.000227693 0.000081113 0.000019822 6 1 0.000060675 -0.000104866 0.000003215 7 1 -0.000041357 -0.000039349 -0.000033539 8 1 -0.000012301 -0.000002660 0.000066225 9 6 0.000728136 -0.000114621 0.000198399 10 6 0.000053551 -0.000249847 0.000676139 11 1 -0.000019116 0.000019235 0.000066482 12 1 -0.000039266 -0.000002728 -0.000018290 13 1 0.000089182 -0.000209179 -0.000225817 14 8 0.000005967 0.000045219 -0.000352673 15 16 0.000124992 0.000136938 0.000739816 16 8 0.000123000 0.000185895 -0.000592523 17 1 -0.000014645 0.000035786 0.000293276 18 1 -0.000102777 -0.000237397 -0.000145568 19 6 -0.000204156 0.000977073 -0.001031853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031853 RMS 0.000299446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868474 RMS 0.000184276 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 9 10 11 DE= -3.92D-05 DEPred=-2.69D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 7.3676D-01 5.9458D-01 Trust test= 1.45D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00311 0.01349 0.01612 0.01736 Eigenvalues --- 0.02016 0.02102 0.02119 0.02121 0.02139 Eigenvalues --- 0.02551 0.04187 0.05423 0.05984 0.06801 Eigenvalues --- 0.07151 0.10124 0.10843 0.12086 0.12296 Eigenvalues --- 0.14809 0.15989 0.16001 0.16003 0.16018 Eigenvalues --- 0.19586 0.21442 0.22000 0.22752 0.23102 Eigenvalues --- 0.24147 0.24667 0.31598 0.32557 0.32781 Eigenvalues --- 0.33194 0.33643 0.34855 0.34918 0.34996 Eigenvalues --- 0.35023 0.35441 0.38187 0.40624 0.41541 Eigenvalues --- 0.42648 0.44289 0.45840 0.46411 0.58193 Eigenvalues --- 0.92197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.02113320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31265 0.09481 -0.75642 0.34896 Iteration 1 RMS(Cart)= 0.01425678 RMS(Int)= 0.00018808 Iteration 2 RMS(Cart)= 0.00015124 RMS(Int)= 0.00013249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00040 0.00039 -0.00026 0.00016 2.63266 R2 2.64553 0.00028 0.00041 -0.00123 -0.00075 2.64478 R3 2.05739 0.00006 0.00009 -0.00001 0.00008 2.05747 R4 2.66106 0.00034 0.00100 -0.00113 -0.00016 2.66090 R5 2.05750 0.00003 0.00011 -0.00019 -0.00007 2.05742 R6 2.81309 0.00086 0.00152 -0.00197 -0.00043 2.81266 R7 2.65344 0.00087 0.00057 0.00118 0.00167 2.65510 R8 2.63304 0.00030 0.00022 0.00013 0.00037 2.63341 R9 2.05947 -0.00001 0.00015 -0.00014 0.00001 2.05947 R10 2.65767 0.00022 0.00052 -0.00063 -0.00015 2.65753 R11 2.05646 0.00004 0.00006 -0.00006 0.00000 2.05646 R12 2.09104 0.00011 0.00091 0.00039 0.00130 2.09235 R13 3.44681 0.00013 -0.00216 -0.00138 -0.00350 3.44331 R14 2.09761 -0.00020 0.00116 -0.00062 0.00054 2.09815 R15 2.10080 -0.00030 -0.00010 -0.00077 -0.00087 2.09993 R16 2.69798 -0.00007 0.00002 0.00094 0.00094 2.69892 R17 2.10178 -0.00028 -0.00050 -0.00039 -0.00089 2.10088 R18 2.84550 -0.00002 0.00055 0.00051 0.00101 2.84651 R19 2.76400 0.00033 0.00025 -0.00036 -0.00011 2.76388 R20 3.18969 -0.00004 0.00568 -0.00064 0.00506 3.19475 A1 2.09280 0.00006 0.00010 -0.00004 0.00008 2.09288 A2 2.09565 -0.00001 -0.00021 -0.00013 -0.00035 2.09530 A3 2.09474 -0.00004 0.00012 0.00016 0.00027 2.09500 A4 2.10749 -0.00003 0.00032 0.00010 0.00035 2.10784 A5 2.08764 0.00001 -0.00038 -0.00008 -0.00042 2.08722 A6 2.08805 0.00002 0.00005 -0.00002 0.00007 2.08812 A7 2.06573 0.00013 -0.00149 -0.00101 -0.00218 2.06355 A8 2.08231 -0.00008 -0.00076 0.00043 -0.00029 2.08202 A9 2.13499 -0.00005 0.00222 0.00058 0.00244 2.13743 A10 2.08598 -0.00001 -0.00016 -0.00035 -0.00046 2.08552 A11 2.10821 0.00001 0.00008 0.00051 0.00050 2.10871 A12 2.08897 0.00000 0.00007 -0.00015 -0.00003 2.08894 A13 2.08995 0.00007 -0.00017 0.00008 -0.00008 2.08987 A14 2.09621 -0.00005 0.00034 0.00000 0.00033 2.09654 A15 2.09701 -0.00002 -0.00017 -0.00008 -0.00025 2.09677 A16 1.94587 0.00006 -0.00093 -0.00202 -0.00281 1.94305 A17 1.96278 0.00004 0.00576 0.00265 0.00805 1.97083 A18 1.91676 -0.00009 -0.00129 -0.00027 -0.00150 1.91526 A19 1.90406 0.00003 -0.00209 -0.00176 -0.00371 1.90036 A20 1.85554 -0.00006 0.00000 -0.00058 -0.00064 1.85490 A21 1.87440 0.00002 -0.00179 0.00194 0.00020 1.87460 A22 1.78420 -0.00013 0.00033 -0.00010 0.00041 1.78461 A23 1.91169 -0.00006 0.00091 -0.00067 0.00021 1.91190 A24 1.94912 -0.00002 0.00081 -0.00414 -0.00316 1.94595 A25 1.87636 -0.00019 0.00220 -0.00642 -0.00405 1.87231 A26 2.00813 0.00044 -0.00242 0.00934 0.00637 2.01450 A27 1.92756 -0.00007 -0.00151 0.00148 0.00007 1.92762 A28 1.88322 0.00002 0.00089 0.00058 0.00150 1.88472 A29 1.68055 0.00008 0.00309 0.01016 0.01280 1.69335 A30 1.92688 -0.00020 -0.00771 -0.00406 -0.01170 1.91518 A31 2.06488 0.00013 -0.00755 0.01141 0.00336 2.06824 A32 2.08558 -0.00002 0.00042 -0.00108 -0.00057 2.08500 A33 2.16333 -0.00041 0.00010 0.00073 0.00043 2.16376 A34 2.03370 0.00043 -0.00072 0.00064 0.00029 2.03399 D1 -0.00064 0.00004 -0.00083 0.00247 0.00166 0.00102 D2 -3.13806 -0.00002 0.00010 0.00142 0.00151 -3.13654 D3 3.13971 0.00002 -0.00023 0.00134 0.00112 3.14083 D4 0.00229 -0.00004 0.00069 0.00029 0.00098 0.00327 D5 0.00595 -0.00001 0.00203 -0.00199 0.00004 0.00599 D6 -3.13995 -0.00001 0.00228 -0.00113 0.00113 -3.13882 D7 -3.13440 0.00002 0.00143 -0.00086 0.00058 -3.13382 D8 0.00289 0.00002 0.00168 0.00000 0.00167 0.00456 D9 3.11747 -0.00004 -0.00392 -0.00012 -0.00404 3.11343 D10 -0.00555 -0.00003 -0.00199 -0.00015 -0.00215 -0.00770 D11 -0.02830 0.00002 -0.00484 0.00094 -0.00390 -0.03220 D12 3.13187 0.00003 -0.00292 0.00091 -0.00201 3.12986 D13 0.50925 0.00007 0.02033 0.00282 0.02320 0.53245 D14 2.65426 0.00018 0.02112 0.00097 0.02216 2.67642 D15 -1.54273 0.00017 0.02172 0.00495 0.02664 -1.51609 D16 -2.65151 0.00005 0.01831 0.00285 0.02121 -2.63030 D17 -0.50650 0.00016 0.01910 0.00099 0.02017 -0.48632 D18 1.57969 0.00016 0.01971 0.00497 0.02465 1.60435 D19 0.00638 -0.00001 0.00358 -0.00263 0.00095 0.00733 D20 -3.09706 -0.00011 0.00808 -0.01242 -0.00432 -3.10138 D21 -3.11587 0.00000 0.00562 -0.00265 0.00298 -3.11289 D22 0.06388 -0.00009 0.01013 -0.01243 -0.00229 0.06158 D23 3.13057 0.00005 0.00027 0.00087 0.00112 3.13169 D24 -0.00671 0.00006 0.00002 0.00002 0.00003 -0.00668 D25 -0.00508 -0.00004 -0.00040 -0.00082 -0.00124 -0.00632 D26 3.14082 -0.00003 -0.00065 -0.00167 -0.00233 3.13849 D27 -0.00112 0.00005 -0.00242 0.00314 0.00073 -0.00040 D28 3.10509 0.00012 -0.00654 0.01221 0.00562 3.11072 D29 -3.13677 -0.00004 -0.00309 0.00144 -0.00163 -3.13840 D30 -0.03055 0.00002 -0.00721 0.01052 0.00326 -0.02729 D31 -1.10119 -0.00002 -0.01161 -0.00935 -0.02097 -1.12216 D32 0.88566 -0.00020 -0.01848 -0.00951 -0.02808 0.85758 D33 1.06712 0.00011 -0.01031 -0.01139 -0.02170 1.04542 D34 3.05397 -0.00007 -0.01718 -0.01155 -0.02882 3.02515 D35 3.07133 0.00006 -0.01234 -0.01194 -0.02421 3.04712 D36 -1.22501 -0.00012 -0.01921 -0.01210 -0.03132 -1.25633 D37 2.88634 0.00007 0.03530 -0.04994 -0.01475 2.87159 D38 -1.38481 -0.00013 0.03730 -0.05323 -0.01590 -1.40071 D39 0.77043 -0.00006 0.03536 -0.04981 -0.01457 0.75586 D40 -2.17595 -0.00006 -0.03992 0.03331 -0.00655 -2.18251 D41 1.00276 -0.00014 -0.03556 0.02383 -0.01167 0.99109 D42 -0.15244 0.00006 -0.04052 0.03649 -0.00403 -0.15647 D43 3.02627 -0.00002 -0.03616 0.02701 -0.00915 3.01713 D44 1.97537 0.00008 -0.04058 0.03597 -0.00469 1.97069 D45 -1.12910 0.00000 -0.03623 0.02649 -0.00980 -1.13890 D46 -1.06951 0.00016 -0.00769 0.03654 0.02913 -1.04037 D47 0.88128 0.00016 -0.00737 0.04061 0.03323 0.91451 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.075492 0.001800 NO RMS Displacement 0.014244 0.001200 NO Predicted change in Energy=-2.817737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448697 0.085192 0.094564 2 6 0 -0.189546 -0.280010 0.565752 3 6 0 0.894167 0.616184 0.494268 4 6 0 -0.577100 2.246600 -0.541368 5 6 0 -1.645432 1.355659 -0.458582 6 1 0 2.336241 -0.915082 0.958724 7 1 0 -2.278311 -0.617308 0.154966 8 1 0 -0.041305 -1.271366 0.990718 9 6 0 2.205536 0.180807 1.047515 10 6 0 1.791724 2.909438 -0.243148 11 1 0 -0.732687 3.231463 -0.981321 12 1 0 -2.628175 1.645436 -0.825320 13 1 0 1.526938 3.875995 0.236954 14 8 0 3.649513 0.607722 -1.151992 15 16 0 3.620939 1.009700 0.253978 16 8 0 3.034457 2.589960 0.384002 17 1 0 1.999642 3.075025 -1.322646 18 1 0 2.250381 0.412689 2.132399 19 6 0 0.698007 1.888527 -0.068534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.435308 1.408086 0.000000 4 C 2.415735 2.785618 2.428049 0.000000 5 C 1.399558 2.417494 2.811460 1.393543 0.000000 6 H 4.009124 2.633884 2.154083 4.553467 4.797785 7 H 1.088767 2.155332 3.420708 3.403082 2.160920 8 H 2.150370 1.088742 2.164351 3.874332 3.402199 9 C 3.777654 2.486134 1.488396 3.812494 4.298669 10 C 4.311699 3.840876 2.570682 2.477825 3.778185 11 H 3.401356 3.875420 3.415216 1.089826 2.150581 12 H 2.161416 3.404311 3.899687 2.156139 1.088233 13 H 4.821293 4.508525 3.330612 2.772668 4.110936 14 O 5.274342 4.298498 3.209700 4.574171 5.392279 15 S 5.155709 4.034892 2.765480 4.448149 5.325607 16 O 5.143570 4.320180 2.913553 3.744002 4.912719 17 H 4.778978 4.428866 3.251023 2.817141 4.121818 18 H 4.235942 2.981184 2.136399 4.301965 4.772812 19 C 2.808372 2.427472 1.405020 1.406302 2.434705 6 7 8 9 10 6 H 0.000000 7 H 4.693484 0.000000 8 H 2.404306 2.475979 0.000000 9 C 1.107221 4.640960 2.675878 0.000000 10 C 4.045732 5.400150 4.728800 3.046717 0.000000 11 H 5.511436 4.300365 4.964113 4.696363 2.649764 12 H 5.863829 2.490658 4.300887 5.386781 4.633803 13 H 4.912264 5.888668 5.433495 3.843425 1.111234 14 O 2.915259 6.192571 4.663080 2.665550 3.094394 15 S 2.419070 6.120303 4.376994 1.822123 2.683685 16 O 3.619824 6.210035 4.973756 2.632751 1.428205 17 H 4.608568 5.841022 5.329937 3.746539 1.111739 18 H 1.774221 5.047790 3.064523 1.110295 3.476686 19 C 3.405773 3.897131 3.413725 2.536635 1.506310 11 12 13 14 15 11 H 0.000000 12 H 2.476427 0.000000 13 H 2.646794 4.834126 0.000000 14 O 5.110462 6.371258 4.137161 0.000000 15 S 5.041453 6.373419 3.549757 1.462585 0.000000 16 O 4.057956 5.866855 1.986989 2.582022 1.690588 17 H 2.758005 4.869060 1.815862 2.973009 3.062665 18 H 5.151644 5.836786 4.013797 3.575309 2.400691 19 C 2.164149 3.419839 2.174966 3.394957 3.069183 16 17 18 19 16 O 0.000000 17 H 2.053967 0.000000 18 H 2.900375 4.369009 0.000000 19 C 2.481088 2.162135 3.071167 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 2.940003 -0.866662 0.141876 2 6 0 1.703337 -1.443150 -0.139492 3 6 0 0.551564 -0.645219 -0.278892 4 6 0 1.909922 1.318353 0.162320 5 6 0 3.045640 0.521005 0.290153 6 1 0 -0.770842 -2.343992 -0.204820 7 1 0 3.822928 -1.494838 0.247958 8 1 0 1.626336 -2.523621 -0.249093 9 6 0 -0.733491 -1.316472 -0.615607 10 6 0 -0.512595 1.693484 -0.198658 11 1 0 1.995172 2.397574 0.287768 12 1 0 4.010416 0.975165 0.507402 13 1 0 -0.341303 2.492048 -0.952182 14 8 0 -2.149300 -0.364638 1.432478 15 16 0 -2.191108 -0.393632 -0.029222 16 8 0 -1.740795 1.115802 -0.643157 17 1 0 -0.704944 2.154428 0.794567 18 1 0 -0.825926 -1.418222 -1.717359 19 6 0 0.656728 0.747037 -0.121910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1205066 0.7439576 0.6215735 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 343.2977383238 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000573 0.001264 0.000417 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779558928761E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.000299272 -0.000259616 0.000049045 2 6 0.000035897 -0.000237176 0.000116042 3 6 -0.000409487 0.000580749 -0.000212660 4 6 0.000117973 0.000113962 -0.000109528 5 6 -0.000161757 0.000283247 -0.000038994 6 1 0.000060136 -0.000077259 0.000064664 7 1 -0.000053714 -0.000025132 -0.000021971 8 1 -0.000017668 -0.000018900 0.000126252 9 6 0.000641582 0.000024350 0.000449411 10 6 0.000348180 -0.000751441 0.000417698 11 1 0.000009098 0.000020284 0.000001780 12 1 -0.000039962 -0.000018254 -0.000065266 13 1 0.000226692 0.000060314 -0.000085263 14 8 -0.000018226 -0.000582472 -0.000368916 15 16 -0.000023964 0.002173754 -0.000245306 16 8 -0.000722924 -0.001433557 0.000459083 17 1 -0.000147658 0.000052576 -0.000038989 18 1 -0.000068640 -0.000229410 -0.000197101 19 6 0.000523712 0.000323981 -0.000299982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173754 RMS 0.000442221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389630 RMS 0.000248745 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 9 10 11 12 DE= -2.83D-07 DEPred=-2.82D-05 R= 1.00D-02 Trust test= 1.00D-02 RLast= 1.05D-01 DXMaxT set to 2.97D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00571 0.01505 0.01616 0.01758 Eigenvalues --- 0.02018 0.02109 0.02119 0.02121 0.02136 Eigenvalues --- 0.02532 0.04374 0.05737 0.06432 0.06871 Eigenvalues --- 0.07187 0.10185 0.10910 0.12107 0.12339 Eigenvalues --- 0.15133 0.15990 0.16002 0.16003 0.16019 Eigenvalues --- 0.19671 0.21533 0.22001 0.22757 0.23018 Eigenvalues --- 0.24147 0.24673 0.32177 0.32595 0.32836 Eigenvalues --- 0.33192 0.33626 0.34860 0.34922 0.34998 Eigenvalues --- 0.35024 0.36240 0.38236 0.40219 0.41636 Eigenvalues --- 0.43905 0.45339 0.45846 0.46432 0.57136 Eigenvalues --- 0.92254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.31443569D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36050 1.41574 -0.72275 -0.41516 0.36166 Iteration 1 RMS(Cart)= 0.01854785 RMS(Int)= 0.00027593 Iteration 2 RMS(Cart)= 0.00033075 RMS(Int)= 0.00004260 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00040 -0.00018 0.00074 0.00057 2.63323 R2 2.64478 0.00040 0.00084 0.00001 0.00087 2.64565 R3 2.05747 0.00006 -0.00010 0.00015 0.00005 2.05753 R4 2.66090 0.00039 -0.00009 0.00076 0.00065 2.66155 R5 2.05742 0.00006 -0.00008 0.00020 0.00012 2.05754 R6 2.81266 0.00074 0.00259 0.00024 0.00278 2.81545 R7 2.65510 -0.00018 -0.00071 0.00037 -0.00036 2.65475 R8 2.63341 0.00021 -0.00049 0.00075 0.00027 2.63368 R9 2.05947 0.00002 0.00003 -0.00006 -0.00002 2.05945 R10 2.65753 0.00008 0.00027 -0.00013 0.00013 2.65765 R11 2.05646 0.00005 -0.00004 0.00010 0.00006 2.05652 R12 2.09235 0.00008 0.00030 0.00004 0.00034 2.09269 R13 3.44331 0.00017 0.00055 -0.00018 0.00031 3.44362 R14 2.09815 -0.00024 0.00035 -0.00065 -0.00030 2.09785 R15 2.09993 -0.00004 0.00014 -0.00032 -0.00018 2.09975 R16 2.69892 -0.00075 -0.00238 -0.00007 -0.00241 2.69650 R17 2.10088 0.00002 -0.00054 0.00096 0.00042 2.10131 R18 2.84651 -0.00073 -0.00125 0.00011 -0.00109 2.84542 R19 2.76388 0.00051 0.00040 0.00059 0.00099 2.76488 R20 3.19475 -0.00139 0.00032 -0.00076 -0.00042 3.19433 A1 2.09288 -0.00009 0.00024 -0.00029 -0.00004 2.09283 A2 2.09530 0.00007 -0.00015 0.00038 0.00022 2.09553 A3 2.09500 0.00002 -0.00008 -0.00009 -0.00018 2.09482 A4 2.10784 -0.00007 -0.00008 0.00011 0.00002 2.10786 A5 2.08722 0.00003 0.00020 -0.00018 0.00004 2.08726 A6 2.08812 0.00003 -0.00013 0.00007 -0.00005 2.08807 A7 2.06355 0.00024 0.00051 -0.00132 -0.00072 2.06282 A8 2.08202 0.00003 -0.00046 0.00002 -0.00042 2.08160 A9 2.13743 -0.00027 -0.00006 0.00127 0.00111 2.13854 A10 2.08552 0.00001 0.00026 0.00009 0.00037 2.08589 A11 2.10871 0.00001 -0.00070 0.00036 -0.00036 2.10836 A12 2.08894 -0.00002 0.00044 -0.00046 -0.00001 2.08894 A13 2.08987 -0.00002 -0.00010 0.00004 -0.00005 2.08982 A14 2.09654 0.00000 0.00012 -0.00032 -0.00020 2.09634 A15 2.09677 0.00002 -0.00002 0.00028 0.00026 2.09702 A16 1.94305 0.00013 0.00047 -0.00148 -0.00094 1.94212 A17 1.97083 -0.00010 0.00086 0.00280 0.00345 1.97428 A18 1.91526 -0.00006 -0.00114 -0.00095 -0.00206 1.91320 A19 1.90036 0.00001 0.00032 -0.00039 -0.00003 1.90033 A20 1.85490 -0.00010 -0.00032 -0.00063 -0.00098 1.85392 A21 1.87460 0.00011 -0.00026 0.00052 0.00033 1.87493 A22 1.78461 -0.00016 0.00016 -0.00098 -0.00080 1.78381 A23 1.91190 -0.00008 0.00000 -0.00126 -0.00126 1.91064 A24 1.94595 0.00004 0.00375 0.00012 0.00383 1.94979 A25 1.87231 -0.00005 0.00434 0.00237 0.00668 1.87900 A26 2.01450 0.00028 -0.00577 -0.00109 -0.00683 2.00766 A27 1.92762 -0.00005 -0.00213 0.00074 -0.00136 1.92627 A28 1.88472 -0.00021 -0.00021 -0.00031 -0.00058 1.88414 A29 1.69335 -0.00025 -0.00627 0.00110 -0.00523 1.68812 A30 1.91518 0.00043 -0.00003 -0.00014 -0.00016 1.91502 A31 2.06824 0.00034 -0.00923 -0.00165 -0.01086 2.05738 A32 2.08500 0.00014 0.00108 -0.00023 0.00087 2.08588 A33 2.16376 -0.00017 -0.00171 -0.00069 -0.00233 2.16143 A34 2.03399 0.00004 0.00041 0.00093 0.00143 2.03542 D1 0.00102 -0.00002 -0.00036 -0.00036 -0.00072 0.00029 D2 -3.13654 -0.00006 -0.00071 -0.00063 -0.00134 -3.13788 D3 3.14083 -0.00001 -0.00032 -0.00078 -0.00110 3.13973 D4 0.00327 -0.00005 -0.00067 -0.00104 -0.00171 0.00156 D5 0.00599 -0.00001 0.00085 -0.00144 -0.00059 0.00540 D6 -3.13882 -0.00002 0.00112 -0.00167 -0.00054 -3.13936 D7 -3.13382 -0.00001 0.00081 -0.00103 -0.00022 -3.13404 D8 0.00456 -0.00002 0.00108 -0.00125 -0.00017 0.00438 D9 3.11343 -0.00003 -0.00146 0.00127 -0.00021 3.11322 D10 -0.00770 0.00003 -0.00095 0.00260 0.00165 -0.00605 D11 -0.03220 0.00001 -0.00112 0.00153 0.00040 -0.03180 D12 3.12986 0.00007 -0.00060 0.00286 0.00226 3.13212 D13 0.53245 0.00003 0.00873 0.01358 0.02233 0.55478 D14 2.67642 0.00006 0.01014 0.01402 0.02414 2.70056 D15 -1.51609 0.00010 0.00957 0.01585 0.02539 -1.49071 D16 -2.63030 -0.00003 0.00819 0.01219 0.02039 -2.60991 D17 -0.48632 0.00000 0.00959 0.01263 0.02219 -0.46413 D18 1.60435 0.00004 0.00903 0.01446 0.02344 1.62779 D19 0.00733 -0.00002 0.00175 -0.00301 -0.00125 0.00608 D20 -3.10138 -0.00010 0.00313 -0.00365 -0.00057 -3.10195 D21 -3.11289 0.00004 0.00230 -0.00159 0.00071 -3.11218 D22 0.06158 -0.00004 0.00368 -0.00223 0.00140 0.06298 D23 3.13169 0.00003 0.00172 -0.00043 0.00128 3.13297 D24 -0.00668 0.00003 0.00144 -0.00021 0.00123 -0.00545 D25 -0.00632 0.00002 -0.00002 0.00100 0.00097 -0.00535 D26 3.13849 0.00003 -0.00029 0.00122 0.00093 3.13942 D27 -0.00040 0.00000 -0.00129 0.00124 -0.00004 -0.00044 D28 3.11072 0.00007 -0.00253 0.00180 -0.00075 3.10997 D29 -3.13840 -0.00001 -0.00303 0.00268 -0.00034 -3.13875 D30 -0.02729 0.00006 -0.00427 0.00324 -0.00105 -0.02834 D31 -1.12216 -0.00027 0.00218 -0.00997 -0.00777 -1.12993 D32 0.85758 0.00004 -0.00043 -0.00976 -0.01022 0.84735 D33 1.04542 -0.00017 0.00364 -0.01021 -0.00658 1.03884 D34 3.02515 0.00015 0.00103 -0.01001 -0.00903 3.01613 D35 3.04712 -0.00022 0.00329 -0.01088 -0.00757 3.03955 D36 -1.25633 0.00010 0.00068 -0.01067 -0.01002 -1.26635 D37 2.87159 0.00040 0.04224 0.01134 0.05364 2.92523 D38 -1.40071 0.00022 0.04399 0.01041 0.05447 -1.34624 D39 0.75586 0.00031 0.04057 0.01246 0.05316 0.80901 D40 -2.18251 0.00012 -0.02864 -0.00932 -0.03792 -2.22042 D41 0.99109 0.00004 -0.02734 -0.00992 -0.03725 0.95384 D42 -0.15647 0.00014 -0.02956 -0.01124 -0.04078 -0.19725 D43 3.01713 0.00005 -0.02826 -0.01184 -0.04011 2.97702 D44 1.97069 0.00023 -0.02972 -0.00831 -0.03799 1.93270 D45 -1.13890 0.00015 -0.02842 -0.00891 -0.03732 -1.17622 D46 -1.04037 -0.00026 -0.02545 -0.00218 -0.02748 -1.06785 D47 0.91451 -0.00047 -0.02842 -0.00208 -0.03044 0.88407 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.078004 0.001800 NO RMS Displacement 0.018581 0.001200 NO Predicted change in Energy=-2.975629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452667 0.088104 0.101316 2 6 0 -0.192063 -0.279453 0.567659 3 6 0 0.893715 0.614279 0.490121 4 6 0 -0.579141 2.247831 -0.539502 5 6 0 -1.649027 1.358964 -0.452228 6 1 0 2.343057 -0.918313 0.930512 7 1 0 -2.283591 -0.612568 0.165335 8 1 0 -0.044392 -1.270372 0.993999 9 6 0 2.207242 0.175326 1.039375 10 6 0 1.793698 2.902916 -0.250771 11 1 0 -0.734263 3.233206 -0.978444 12 1 0 -2.632651 1.650188 -0.815538 13 1 0 1.522247 3.883541 0.195676 14 8 0 3.667777 0.642234 -1.140970 15 16 0 3.624191 1.024942 0.270528 16 8 0 3.016554 2.595482 0.417235 17 1 0 2.023760 3.038062 -1.330247 18 1 0 2.244743 0.385571 2.128773 19 6 0 0.697104 1.886690 -0.071899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393447 0.000000 3 C 2.435885 1.408433 0.000000 4 C 2.416219 2.786180 2.428564 0.000000 5 C 1.400019 2.418124 2.812137 1.393685 0.000000 6 H 4.013472 2.639439 2.154849 4.552434 4.799447 7 H 1.088795 2.155765 3.421391 3.403502 2.161248 8 H 2.150716 1.088804 2.164682 3.874963 3.402916 9 C 3.779219 2.487168 1.489870 3.814717 4.300778 10 C 4.311149 3.839341 2.568413 2.478480 3.778455 11 H 3.402007 3.875975 3.415520 1.089815 2.150925 12 H 2.161733 3.404881 3.900399 2.156450 1.088265 13 H 4.823314 4.517493 3.342129 2.762583 4.104905 14 O 5.298045 4.320565 3.218176 4.579959 5.408925 15 S 5.165345 4.043950 2.769904 4.451922 5.332990 16 O 5.134265 4.310812 2.904638 3.737008 4.904344 17 H 4.778825 4.417898 3.235037 2.832814 4.132753 18 H 4.227281 2.969403 2.136063 4.308367 4.771845 19 C 2.808278 2.427308 1.404832 1.406370 2.434640 6 7 8 9 10 6 H 0.000000 7 H 4.699452 0.000000 8 H 2.414102 2.476572 0.000000 9 C 1.107403 4.642446 2.676183 0.000000 10 C 4.037203 5.399634 4.726982 3.045528 0.000000 11 H 5.509003 4.301003 4.964743 4.698370 2.651261 12 H 5.865455 2.490787 4.301533 5.388922 4.634744 13 H 4.926613 5.890698 5.445594 3.864183 1.111138 14 O 2.912255 6.220912 4.690027 2.665534 3.068437 15 S 2.419323 6.131428 4.387526 1.822284 2.673807 16 O 3.614388 6.200530 4.964562 2.626633 1.426929 17 H 4.567919 5.840988 5.314318 3.720757 1.111963 18 H 1.773587 5.035591 3.044667 1.110134 3.493236 19 C 3.403238 3.897064 3.413648 2.538546 1.505732 11 12 13 14 15 11 H 0.000000 12 H 2.477168 0.000000 13 H 2.625516 4.824272 0.000000 14 O 5.110529 6.388839 4.110474 0.000000 15 S 5.043063 6.381109 3.548994 1.463110 0.000000 16 O 4.052560 5.858910 1.985230 2.582106 1.690367 17 H 2.787209 4.886029 1.815157 2.911805 3.029276 18 H 5.161230 5.835854 4.061362 3.575210 2.400990 19 C 2.164195 3.419970 2.177125 3.393595 3.070457 16 17 18 19 16 O 0.000000 17 H 2.057963 0.000000 18 H 2.899786 4.364558 0.000000 19 C 2.474164 2.160814 3.080828 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 2.946234 -0.862353 0.138731 2 6 0 1.709031 -1.443382 -0.132246 3 6 0 0.553652 -0.649050 -0.265729 4 6 0 1.910094 1.320343 0.157920 5 6 0 3.048960 0.526574 0.281503 6 1 0 -0.771571 -2.344811 -0.158256 7 1 0 3.831717 -1.487545 0.241352 8 1 0 1.634494 -2.524391 -0.238823 9 6 0 -0.732488 -1.326630 -0.591985 10 6 0 -0.517034 1.684252 -0.187745 11 1 0 1.992875 2.400380 0.277769 12 1 0 4.013932 0.983982 0.491094 13 1 0 -0.342629 2.504054 -0.917222 14 8 0 -2.166235 -0.338344 1.426116 15 16 0 -2.194708 -0.392174 -0.035727 16 8 0 -1.727375 1.103017 -0.670823 17 1 0 -0.727638 2.118189 0.814156 18 1 0 -0.818066 -1.454385 -1.691419 19 6 0 0.656732 0.743900 -0.115342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1314806 0.7422285 0.6205878 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 343.3362114618 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003383 0.000791 -0.000087 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779877391396E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.000001928 0.000030889 -0.000042173 2 6 0.000015650 -0.000017173 0.000038214 3 6 -0.000040280 0.000107398 0.000096687 4 6 0.000022636 -0.000136951 -0.000034390 5 6 0.000030549 0.000005487 0.000077406 6 1 -0.000018973 0.000008283 -0.000034626 7 1 -0.000001573 0.000012798 0.000006576 8 1 -0.000022818 0.000032366 0.000061437 9 6 -0.000004006 -0.000253270 0.000123751 10 6 -0.000199660 -0.000047298 0.000125613 11 1 0.000002966 -0.000013681 0.000005147 12 1 0.000005874 -0.000017486 -0.000029371 13 1 0.000044300 0.000040156 -0.000060096 14 8 0.000013771 -0.000339829 -0.000274506 15 16 -0.000024467 0.001135671 0.000254376 16 8 0.000223760 -0.000774971 0.000062866 17 1 0.000014034 0.000096065 -0.000001413 18 1 0.000006151 -0.000132450 -0.000138457 19 6 -0.000069842 0.000263996 -0.000237041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135671 RMS 0.000212975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594957 RMS 0.000096570 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.18D-05 DEPred=-2.98D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.9998D-01 4.5738D-01 Trust test= 1.07D+00 RLast= 1.52D-01 DXMaxT set to 4.57D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00472 0.01233 0.01613 0.01759 Eigenvalues --- 0.02002 0.02102 0.02120 0.02120 0.02128 Eigenvalues --- 0.02498 0.04364 0.05813 0.06394 0.06651 Eigenvalues --- 0.07080 0.10143 0.10991 0.11991 0.12312 Eigenvalues --- 0.14868 0.15996 0.16002 0.16003 0.16020 Eigenvalues --- 0.19519 0.21201 0.22001 0.22511 0.22769 Eigenvalues --- 0.23979 0.24682 0.32087 0.32241 0.32623 Eigenvalues --- 0.33052 0.33211 0.34134 0.34865 0.34936 Eigenvalues --- 0.34999 0.35054 0.37293 0.40511 0.41743 Eigenvalues --- 0.43717 0.45582 0.45845 0.46465 0.56401 Eigenvalues --- 0.91652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.61935309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44418 -0.14220 -0.35862 -0.07380 0.13043 Iteration 1 RMS(Cart)= 0.01087751 RMS(Int)= 0.00010846 Iteration 2 RMS(Cart)= 0.00008027 RMS(Int)= 0.00008671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00001 0.00032 -0.00023 0.00006 2.63330 R2 2.64565 -0.00005 0.00024 -0.00041 -0.00021 2.64544 R3 2.05753 -0.00001 0.00003 -0.00006 -0.00003 2.05750 R4 2.66155 -0.00001 -0.00002 -0.00014 -0.00015 2.66140 R5 2.05754 -0.00001 -0.00001 -0.00005 -0.00005 2.05749 R6 2.81545 0.00010 0.00131 0.00005 0.00129 2.81674 R7 2.65475 0.00012 0.00037 0.00002 0.00045 2.65520 R8 2.63368 -0.00003 0.00021 -0.00027 -0.00007 2.63361 R9 2.05945 -0.00001 -0.00004 -0.00003 -0.00007 2.05938 R10 2.65765 -0.00007 -0.00007 -0.00036 -0.00041 2.65725 R11 2.05652 0.00000 0.00003 -0.00003 -0.00001 2.05652 R12 2.09269 -0.00001 0.00037 0.00014 0.00051 2.09320 R13 3.44362 0.00016 -0.00009 0.00019 0.00000 3.44362 R14 2.09785 -0.00016 -0.00037 -0.00020 -0.00058 2.09727 R15 2.09975 0.00000 -0.00035 0.00019 -0.00016 2.09959 R16 2.69650 0.00016 -0.00116 0.00033 -0.00076 2.69575 R17 2.10131 0.00002 -0.00019 0.00019 0.00000 2.10130 R18 2.84542 -0.00009 -0.00073 -0.00036 -0.00098 2.84444 R19 2.76488 0.00035 0.00031 0.00041 0.00071 2.76559 R20 3.19433 -0.00059 -0.00096 -0.00097 -0.00194 3.19239 A1 2.09283 0.00001 0.00003 -0.00004 -0.00002 2.09281 A2 2.09553 0.00000 0.00001 -0.00001 0.00001 2.09554 A3 2.09482 -0.00001 -0.00005 0.00005 0.00001 2.09483 A4 2.10786 -0.00002 -0.00003 0.00017 0.00018 2.10803 A5 2.08726 0.00000 0.00005 -0.00020 -0.00017 2.08709 A6 2.08807 0.00001 -0.00001 0.00003 0.00000 2.08806 A7 2.06282 -0.00006 -0.00014 -0.00137 -0.00166 2.06116 A8 2.08160 0.00000 -0.00010 -0.00020 -0.00030 2.08129 A9 2.13854 0.00006 0.00023 0.00160 0.00198 2.14052 A10 2.08589 -0.00001 0.00008 -0.00013 -0.00008 2.08581 A11 2.10836 0.00002 -0.00015 0.00020 0.00011 2.10847 A12 2.08894 -0.00001 0.00007 -0.00007 -0.00003 2.08891 A13 2.08982 0.00002 0.00002 -0.00005 -0.00004 2.08978 A14 2.09634 -0.00002 -0.00007 0.00008 0.00001 2.09635 A15 2.09702 -0.00001 0.00005 -0.00002 0.00003 2.09705 A16 1.94212 0.00005 -0.00077 -0.00099 -0.00177 1.94034 A17 1.97428 -0.00006 0.00206 0.00156 0.00370 1.97798 A18 1.91320 -0.00002 -0.00094 0.00036 -0.00063 1.91258 A19 1.90033 0.00005 -0.00059 -0.00053 -0.00116 1.89917 A20 1.85392 -0.00003 -0.00086 -0.00014 -0.00098 1.85294 A21 1.87493 0.00001 0.00099 -0.00035 0.00064 1.87557 A22 1.78381 0.00004 -0.00006 0.00026 0.00007 1.78389 A23 1.91064 -0.00008 -0.00096 -0.00052 -0.00145 1.90919 A24 1.94979 0.00004 0.00066 0.00039 0.00090 1.95069 A25 1.87900 -0.00007 0.00069 0.00039 0.00091 1.87991 A26 2.00766 0.00000 -0.00002 -0.00135 -0.00090 2.00677 A27 1.92627 0.00007 -0.00035 0.00078 0.00037 1.92663 A28 1.88414 -0.00018 -0.00017 -0.00120 -0.00135 1.88279 A29 1.68812 -0.00001 0.00026 0.00139 0.00181 1.68993 A30 1.91502 0.00017 -0.00111 0.00104 -0.00013 1.91489 A31 2.05738 0.00018 -0.00092 0.00016 -0.00047 2.05691 A32 2.08588 -0.00004 0.00023 -0.00007 0.00008 2.08596 A33 2.16143 -0.00012 -0.00137 -0.00011 -0.00115 2.16028 A34 2.03542 0.00016 0.00124 0.00018 0.00117 2.03659 D1 0.00029 -0.00001 0.00073 -0.00014 0.00057 0.00087 D2 -3.13788 -0.00003 -0.00001 -0.00026 -0.00027 -3.13815 D3 3.13973 0.00000 0.00007 0.00023 0.00030 3.14003 D4 0.00156 -0.00002 -0.00066 0.00012 -0.00055 0.00101 D5 0.00540 -0.00001 -0.00098 -0.00052 -0.00149 0.00391 D6 -3.13936 -0.00001 -0.00062 -0.00071 -0.00132 -3.14069 D7 -3.13404 -0.00002 -0.00033 -0.00089 -0.00122 -3.13526 D8 0.00438 -0.00002 0.00003 -0.00108 -0.00105 0.00333 D9 3.11322 0.00001 -0.00001 0.00304 0.00302 3.11624 D10 -0.00605 0.00002 0.00054 0.00137 0.00192 -0.00413 D11 -0.03180 0.00003 0.00073 0.00316 0.00387 -0.02793 D12 3.13212 0.00005 0.00128 0.00148 0.00277 3.13489 D13 0.55478 0.00003 0.01060 0.00902 0.01961 0.57439 D14 2.70056 0.00009 0.01076 0.00873 0.01946 2.72002 D15 -1.49071 0.00005 0.01270 0.00957 0.02227 -1.46844 D16 -2.60991 0.00001 0.01001 0.01073 0.02071 -2.58920 D17 -0.46413 0.00007 0.01018 0.01044 0.02056 -0.44357 D18 1.62779 0.00003 0.01212 0.01127 0.02337 1.65115 D19 0.00608 -0.00003 -0.00154 -0.00192 -0.00347 0.00261 D20 -3.10195 -0.00004 -0.00616 -0.00156 -0.00774 -3.10969 D21 -3.11218 -0.00001 -0.00094 -0.00363 -0.00457 -3.11674 D22 0.06298 -0.00002 -0.00557 -0.00327 -0.00883 0.05415 D23 3.13297 0.00001 0.00138 0.00021 0.00160 3.13456 D24 -0.00545 0.00002 0.00102 0.00040 0.00143 -0.00403 D25 -0.00535 0.00000 -0.00004 -0.00006 -0.00009 -0.00544 D26 3.13942 0.00001 -0.00040 0.00013 -0.00026 3.13916 D27 -0.00044 0.00001 0.00130 0.00129 0.00259 0.00215 D28 3.10997 0.00002 0.00555 0.00095 0.00652 3.11649 D29 -3.13875 0.00001 -0.00011 0.00102 0.00090 -3.13785 D30 -0.02834 0.00002 0.00413 0.00067 0.00483 -0.02351 D31 -1.12993 -0.00019 -0.00561 -0.01006 -0.01568 -1.14561 D32 0.84735 -0.00006 -0.00676 -0.00869 -0.01546 0.83189 D33 1.03884 -0.00012 -0.00560 -0.01064 -0.01625 1.02259 D34 3.01613 0.00000 -0.00676 -0.00927 -0.01603 3.00010 D35 3.03955 -0.00013 -0.00637 -0.01124 -0.01765 3.02190 D36 -1.26635 0.00000 -0.00753 -0.00988 -0.01743 -1.28378 D37 2.92523 0.00010 0.00630 0.00611 0.01252 2.93775 D38 -1.34624 0.00000 0.00547 0.00580 0.01129 -1.33496 D39 0.80901 0.00003 0.00553 0.00618 0.01185 0.82086 D40 -2.22042 0.00004 -0.00338 -0.00508 -0.00848 -2.22891 D41 0.95384 0.00002 -0.00787 -0.00472 -0.01262 0.94122 D42 -0.19725 0.00011 -0.00300 -0.00537 -0.00835 -0.20559 D43 2.97702 0.00010 -0.00748 -0.00501 -0.01249 2.96453 D44 1.93270 0.00006 -0.00236 -0.00523 -0.00750 1.92519 D45 -1.17622 0.00005 -0.00685 -0.00487 -0.01165 -1.18787 D46 -1.06785 -0.00002 -0.00023 0.00030 -0.00006 -1.06791 D47 0.88407 -0.00018 -0.00064 -0.00012 -0.00079 0.88328 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.047950 0.001800 NO RMS Displacement 0.010877 0.001200 NO Predicted change in Energy=-7.481124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455571 0.091127 0.108272 2 6 0 -0.194186 -0.276925 0.572204 3 6 0 0.893102 0.614217 0.487795 4 6 0 -0.580027 2.246574 -0.543524 5 6 0 -1.651070 1.359759 -0.450386 6 1 0 2.346051 -0.920757 0.905138 7 1 0 -2.287665 -0.607593 0.177951 8 1 0 -0.047413 -1.266114 1.002782 9 6 0 2.207966 0.170906 1.032183 10 6 0 1.792949 2.901605 -0.253523 11 1 0 -0.734897 3.230777 -0.985090 12 1 0 -2.634973 1.650939 -0.812961 13 1 0 1.517352 3.885499 0.182869 14 8 0 3.688231 0.655863 -1.129616 15 16 0 3.627268 1.033946 0.282877 16 8 0 3.009435 2.599579 0.427596 17 1 0 2.031924 3.029992 -1.331886 18 1 0 2.241437 0.361484 2.125014 19 6 0 0.696380 1.885752 -0.076765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393481 0.000000 3 C 2.435965 1.408352 0.000000 4 C 2.416065 2.785996 2.428645 0.000000 5 C 1.399909 2.418044 2.812263 1.393646 0.000000 6 H 4.013881 2.641623 2.154387 4.548905 4.797413 7 H 1.088781 2.155790 3.421418 3.403355 2.161142 8 H 2.150619 1.088776 2.164584 3.874754 3.402737 9 C 3.779085 2.486457 1.490554 3.816301 4.301574 10 C 4.310750 3.838435 2.567376 2.478745 3.778532 11 H 3.401795 3.875758 3.415575 1.089779 2.150810 12 H 2.161637 3.404818 3.900522 2.156428 1.088262 13 H 4.820902 4.517380 3.344243 2.759116 4.101131 14 O 5.320714 4.340443 3.229628 4.592591 5.428163 15 S 5.172490 4.050384 2.773776 4.455865 5.338977 16 O 5.131333 4.307944 2.902439 3.735228 4.901868 17 H 4.782636 4.417785 3.231737 2.838581 4.138981 18 H 4.219978 2.958216 2.135970 4.316864 4.772928 19 C 2.808169 2.427229 1.405072 1.406155 2.434498 6 7 8 9 10 6 H 0.000000 7 H 4.700872 0.000000 8 H 2.420222 2.476434 0.000000 9 C 1.107672 4.641817 2.674439 0.000000 10 C 4.032229 5.399264 4.726004 3.046636 0.000000 11 H 5.504583 4.300794 4.964503 4.700280 2.652084 12 H 5.863113 2.490682 4.301348 5.389723 4.635044 13 H 4.930367 5.887789 5.446087 3.872530 1.111053 14 O 2.902998 6.246390 4.711279 2.664534 3.066430 15 S 2.418593 6.139389 4.394522 1.822284 2.672190 16 O 3.613985 6.197382 4.961727 2.627990 1.426528 17 H 4.550974 5.845552 5.313270 3.714052 1.111962 18 H 1.772902 5.024234 3.024452 1.109829 3.508674 19 C 3.400300 3.896944 3.413635 2.540738 1.505212 11 12 13 14 15 11 H 0.000000 12 H 2.477055 0.000000 13 H 2.620194 4.819413 0.000000 14 O 5.120072 6.408850 4.106810 0.000000 15 S 5.046017 6.387269 3.548676 1.463489 0.000000 16 O 4.051434 5.856471 1.984892 2.581416 1.689339 17 H 2.795690 4.893976 1.814156 2.901854 3.022710 18 H 5.173408 5.837274 4.088387 3.573861 2.401292 19 C 2.163955 3.419801 2.177245 3.401808 3.073275 16 17 18 19 16 O 0.000000 17 H 2.058291 0.000000 18 H 2.912064 4.372069 0.000000 19 C 2.472681 2.160623 3.091670 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 2.950643 -0.861029 0.134790 2 6 0 1.712806 -1.443325 -0.130689 3 6 0 0.555800 -0.650502 -0.258060 4 6 0 1.912065 1.320273 0.160156 5 6 0 3.052271 0.527741 0.278781 6 1 0 -0.771166 -2.342191 -0.121200 7 1 0 3.837385 -1.485212 0.232410 8 1 0 1.639347 -2.524260 -0.238476 9 6 0 -0.731129 -1.332517 -0.574951 10 6 0 -0.515760 1.681428 -0.185403 11 1 0 1.994332 2.400373 0.279470 12 1 0 4.017475 0.986044 0.485306 13 1 0 -0.338367 2.505519 -0.909174 14 8 0 -2.185117 -0.328659 1.419524 15 16 0 -2.197337 -0.390410 -0.042611 16 8 0 -1.720776 1.099747 -0.679940 17 1 0 -0.733923 2.110913 0.816799 18 1 0 -0.812126 -1.483125 -1.671526 19 6 0 0.658566 0.742896 -0.109375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375848 0.7403755 0.6190173 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 343.2739207836 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001445 0.000739 0.000161 Ang= 0.19 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) = -0.779985358467E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000002209 -0.000014929 -0.000055155 2 6 -0.000030030 -0.000044685 0.000059232 3 6 0.000309069 0.000131446 0.000000330 4 6 -0.000023398 0.000003963 0.000028154 5 6 -0.000034365 -0.000043293 -0.000004152 6 1 -0.000032008 0.000034605 -0.000082668 7 1 -0.000006657 0.000002744 0.000014886 8 1 -0.000014881 -0.000005808 0.000031364 9 6 -0.000343096 -0.000234956 0.000015469 10 6 -0.000211794 0.000222595 -0.000321661 11 1 0.000008057 0.000008538 -0.000033179 12 1 -0.000001995 -0.000008062 -0.000026034 13 1 -0.000006526 0.000061685 0.000030000 14 8 0.000001747 -0.000251122 -0.000083647 15 16 -0.000056700 0.000729996 0.000079877 16 8 0.000363817 -0.000512970 0.000227041 17 1 0.000037800 0.000076223 -0.000074431 18 1 0.000057703 -0.000026992 -0.000035298 19 6 -0.000018951 -0.000128980 0.000229871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729996 RMS 0.000170796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360853 RMS 0.000079632 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.08D-05 DEPred=-7.48D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 7.6921D-01 2.2633D-01 Trust test= 1.44D+00 RLast= 7.54D-02 DXMaxT set to 4.57D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00348 0.01356 0.01615 0.01740 Eigenvalues --- 0.01986 0.02089 0.02118 0.02122 0.02132 Eigenvalues --- 0.02573 0.04414 0.05761 0.06127 0.06761 Eigenvalues --- 0.07120 0.10246 0.11006 0.12007 0.12220 Eigenvalues --- 0.14424 0.15995 0.16002 0.16004 0.16021 Eigenvalues --- 0.19557 0.21681 0.22001 0.22581 0.22795 Eigenvalues --- 0.24263 0.24640 0.32070 0.32328 0.32679 Eigenvalues --- 0.32980 0.33206 0.34365 0.34875 0.34933 Eigenvalues --- 0.34999 0.35055 0.37855 0.41574 0.41911 Eigenvalues --- 0.44604 0.45845 0.46315 0.48563 0.58103 Eigenvalues --- 0.91219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.47554553D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74918 -0.79757 -0.00106 0.15088 -0.10143 Iteration 1 RMS(Cart)= 0.01364058 RMS(Int)= 0.00012314 Iteration 2 RMS(Cart)= 0.00013475 RMS(Int)= 0.00005967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00000 -0.00007 0.00034 0.00029 2.63358 R2 2.64544 -0.00001 -0.00021 0.00024 0.00007 2.64551 R3 2.05750 0.00000 -0.00004 0.00009 0.00005 2.05755 R4 2.66140 0.00008 -0.00022 0.00065 0.00042 2.66182 R5 2.05749 0.00002 -0.00007 0.00014 0.00007 2.05756 R6 2.81674 -0.00025 0.00088 -0.00030 0.00058 2.81732 R7 2.65520 -0.00001 0.00022 -0.00005 0.00012 2.65532 R8 2.63361 0.00005 -0.00015 0.00040 0.00026 2.63387 R9 2.05938 0.00002 -0.00005 0.00014 0.00009 2.05947 R10 2.65725 0.00006 -0.00033 0.00035 0.00001 2.65726 R11 2.05652 0.00001 -0.00002 0.00009 0.00006 2.05658 R12 2.09320 -0.00003 0.00041 0.00013 0.00054 2.09374 R13 3.44362 0.00012 -0.00014 0.00018 0.00004 3.44366 R14 2.09727 -0.00004 -0.00034 0.00007 -0.00027 2.09701 R15 2.09959 0.00007 -0.00012 0.00010 -0.00002 2.09957 R16 2.69575 0.00036 -0.00062 0.00059 -0.00003 2.69572 R17 2.10130 0.00009 -0.00002 0.00019 0.00017 2.10147 R18 2.84444 0.00018 -0.00067 0.00041 -0.00028 2.84416 R19 2.76559 0.00015 0.00055 0.00021 0.00076 2.76635 R20 3.19239 -0.00032 -0.00099 -0.00043 -0.00139 3.19100 A1 2.09281 -0.00001 0.00000 -0.00010 -0.00010 2.09272 A2 2.09554 0.00000 -0.00002 0.00003 0.00000 2.09554 A3 2.09483 0.00000 0.00002 0.00008 0.00009 2.09492 A4 2.10803 0.00001 0.00015 0.00020 0.00031 2.10834 A5 2.08709 -0.00001 -0.00013 -0.00023 -0.00033 2.08675 A6 2.08806 0.00001 -0.00002 0.00002 0.00002 2.08809 A7 2.06116 -0.00011 -0.00139 -0.00097 -0.00220 2.05897 A8 2.08129 0.00002 -0.00025 -0.00017 -0.00040 2.08090 A9 2.14052 0.00010 0.00165 0.00114 0.00260 2.14313 A10 2.08581 -0.00001 -0.00006 -0.00006 -0.00010 2.08570 A11 2.10847 0.00003 0.00006 0.00019 0.00022 2.10869 A12 2.08891 -0.00002 0.00000 -0.00013 -0.00011 2.08879 A13 2.08978 0.00000 -0.00005 -0.00013 -0.00017 2.08962 A14 2.09635 0.00000 0.00003 0.00010 0.00013 2.09648 A15 2.09705 0.00000 0.00001 0.00003 0.00004 2.09709 A16 1.94034 0.00001 -0.00143 -0.00093 -0.00230 1.93804 A17 1.97798 -0.00005 0.00310 0.00113 0.00404 1.98202 A18 1.91258 0.00003 -0.00062 0.00062 0.00003 1.91261 A19 1.89917 0.00003 -0.00092 -0.00075 -0.00158 1.89759 A20 1.85294 0.00001 -0.00067 0.00034 -0.00036 1.85258 A21 1.87557 -0.00004 0.00037 -0.00045 -0.00004 1.87553 A22 1.78389 0.00007 0.00001 -0.00029 -0.00021 1.78368 A23 1.90919 -0.00004 -0.00095 0.00003 -0.00094 1.90825 A24 1.95069 0.00004 0.00084 0.00015 0.00105 1.95173 A25 1.87991 0.00002 0.00097 0.00094 0.00198 1.88189 A26 2.00677 -0.00019 -0.00103 -0.00165 -0.00291 2.00386 A27 1.92663 0.00010 0.00014 0.00081 0.00099 1.92762 A28 1.88279 -0.00018 -0.00092 -0.00112 -0.00205 1.88073 A29 1.68993 0.00008 0.00136 0.00141 0.00259 1.69251 A30 1.91489 0.00013 -0.00060 0.00051 -0.00004 1.91485 A31 2.05691 0.00004 -0.00123 -0.00056 -0.00195 2.05496 A32 2.08596 -0.00004 0.00009 0.00002 0.00014 2.08610 A33 2.16028 0.00004 -0.00080 0.00014 -0.00086 2.15942 A34 2.03659 0.00000 0.00077 -0.00020 0.00074 2.03734 D1 0.00087 -0.00002 0.00038 -0.00074 -0.00036 0.00051 D2 -3.13815 -0.00001 -0.00025 -0.00010 -0.00035 -3.13850 D3 3.14003 -0.00001 0.00022 -0.00062 -0.00039 3.13964 D4 0.00101 0.00000 -0.00041 0.00002 -0.00039 0.00063 D5 0.00391 -0.00001 -0.00095 -0.00069 -0.00164 0.00227 D6 -3.14069 -0.00001 -0.00077 -0.00051 -0.00128 3.14122 D7 -3.13526 -0.00002 -0.00079 -0.00081 -0.00160 -3.13685 D8 0.00333 -0.00002 -0.00061 -0.00063 -0.00124 0.00209 D9 3.11624 0.00003 0.00186 0.00155 0.00341 3.11964 D10 -0.00413 0.00003 0.00121 0.00165 0.00285 -0.00127 D11 -0.02793 0.00002 0.00249 0.00091 0.00340 -0.02453 D12 3.13489 0.00002 0.00184 0.00101 0.00285 3.13774 D13 0.57439 0.00004 0.01584 0.00817 0.02404 0.59843 D14 2.72002 0.00005 0.01583 0.00731 0.02318 2.74321 D15 -1.46844 -0.00001 0.01791 0.00793 0.02583 -1.44261 D16 -2.58920 0.00003 0.01649 0.00804 0.02457 -2.56463 D17 -0.44357 0.00004 0.01648 0.00719 0.02372 -0.41985 D18 1.65115 -0.00001 0.01857 0.00780 0.02636 1.67752 D19 0.00261 -0.00002 -0.00221 -0.00114 -0.00334 -0.00073 D20 -3.10969 0.00003 -0.00473 0.00050 -0.00421 -3.11389 D21 -3.11674 -0.00001 -0.00286 -0.00101 -0.00386 -3.12060 D22 0.05415 0.00003 -0.00537 0.00063 -0.00473 0.04942 D23 3.13456 -0.00002 0.00121 -0.00019 0.00102 3.13558 D24 -0.00403 -0.00001 0.00103 -0.00037 0.00066 -0.00337 D25 -0.00544 0.00002 -0.00007 0.00119 0.00112 -0.00432 D26 3.13916 0.00003 -0.00026 0.00102 0.00076 3.13992 D27 0.00215 -0.00001 0.00167 -0.00027 0.00140 0.00354 D28 3.11649 -0.00005 0.00398 -0.00179 0.00218 3.11866 D29 -3.13785 0.00003 0.00038 0.00112 0.00149 -3.13635 D30 -0.02351 -0.00001 0.00269 -0.00041 0.00227 -0.02124 D31 -1.14561 -0.00013 -0.01216 -0.00772 -0.01987 -1.16549 D32 0.83189 0.00000 -0.01250 -0.00690 -0.01943 0.81246 D33 1.02259 -0.00013 -0.01252 -0.00869 -0.02121 1.00138 D34 3.00010 0.00000 -0.01287 -0.00787 -0.02076 2.97933 D35 3.02190 -0.00011 -0.01358 -0.00890 -0.02244 2.99946 D36 -1.28378 0.00001 -0.01392 -0.00808 -0.02199 -1.30577 D37 2.93775 -0.00001 0.01301 0.00605 0.01902 2.95677 D38 -1.33496 -0.00002 0.01232 0.00631 0.01865 -1.31631 D39 0.82086 -0.00001 0.01254 0.00694 0.01944 0.84030 D40 -2.22891 0.00003 -0.01001 -0.00665 -0.01664 -2.24555 D41 0.94122 0.00007 -0.01245 -0.00506 -0.01748 0.92375 D42 -0.20559 0.00002 -0.01010 -0.00802 -0.01811 -0.22371 D43 2.96453 0.00006 -0.01254 -0.00643 -0.01895 2.94559 D44 1.92519 -0.00002 -0.00946 -0.00735 -0.01685 1.90834 D45 -1.18787 0.00002 -0.01190 -0.00576 -0.01769 -1.20555 D46 -1.06791 -0.00003 -0.00145 -0.00020 -0.00153 -1.06944 D47 0.88328 -0.00015 -0.00202 -0.00068 -0.00267 0.88061 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.058939 0.001800 NO RMS Displacement 0.013638 0.001200 NO Predicted change in Energy=-4.814635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458871 0.094137 0.115573 2 6 0 -0.196446 -0.274385 0.576748 3 6 0 0.892554 0.614326 0.485375 4 6 0 -0.581896 2.246407 -0.544862 5 6 0 -1.653981 1.361145 -0.446983 6 1 0 2.349383 -0.922895 0.873949 7 1 0 -2.291897 -0.602973 0.190442 8 1 0 -0.050314 -1.262259 1.010645 9 6 0 2.208276 0.165726 1.024166 10 6 0 1.792517 2.899841 -0.259258 11 1 0 -0.736630 3.229716 -0.988573 12 1 0 -2.638258 1.652442 -0.808548 13 1 0 1.512612 3.889487 0.161069 14 8 0 3.713108 0.672498 -1.113520 15 16 0 3.630277 1.045386 0.299655 16 8 0 2.999943 2.605535 0.441057 17 1 0 2.043248 3.014962 -1.336541 18 1 0 2.237400 0.332218 2.120907 19 6 0 0.695268 1.885314 -0.080371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393632 0.000000 3 C 2.436504 1.408572 0.000000 4 C 2.416097 2.785852 2.428802 0.000000 5 C 1.399944 2.418138 2.812805 1.393785 0.000000 6 H 4.014012 2.643887 2.153227 4.544216 4.794645 7 H 1.088807 2.155950 3.421919 3.403490 2.161251 8 H 2.150581 1.088815 2.164828 3.874651 3.402745 9 C 3.778709 2.485270 1.490860 3.817872 4.302364 10 C 4.310916 3.838044 2.566708 2.479189 3.779044 11 H 3.401856 3.875661 3.415703 1.089824 2.150909 12 H 2.161774 3.405019 3.901097 2.156606 1.088295 13 H 4.820421 4.520121 3.349078 2.754090 4.097506 14 O 5.347386 4.363279 3.242742 4.609514 5.451986 15 S 5.180559 4.057386 2.777667 4.460724 5.346078 16 O 5.127775 4.304561 2.899649 3.732369 4.898584 17 H 4.785884 4.415507 3.225915 2.847598 4.146797 18 H 4.211944 2.945505 2.136155 4.326531 4.774473 19 C 2.808385 2.427191 1.405134 1.406161 2.434775 6 7 8 9 10 6 H 0.000000 7 H 4.702235 0.000000 8 H 2.427427 2.476305 0.000000 9 C 1.107958 4.640857 2.672182 0.000000 10 C 4.025862 5.399479 4.725649 3.048839 0.000000 11 H 5.498785 4.300981 4.964448 4.702300 2.652791 12 H 5.860011 2.490953 4.301442 5.390553 4.635676 13 H 4.936334 5.887049 5.450230 3.885264 1.111044 14 O 2.890511 6.275925 4.734840 2.662900 3.062596 15 S 2.417567 6.148265 4.401986 1.822307 2.669972 16 O 3.613922 6.193618 4.958662 2.630478 1.426512 17 H 4.526223 5.849326 5.309134 3.703824 1.112051 18 H 1.772781 5.011567 3.001445 1.109688 3.529276 19 C 3.396006 3.897187 3.413711 2.542868 1.505064 11 12 13 14 15 11 H 0.000000 12 H 2.477174 0.000000 13 H 2.610759 4.813964 0.000000 14 O 5.133726 6.433751 4.100704 0.000000 15 S 5.049822 6.394620 3.548608 1.463889 0.000000 16 O 4.049126 5.853137 1.984711 2.581075 1.688603 17 H 2.809791 4.904257 1.813616 2.885361 3.012479 18 H 5.187409 5.839241 4.125583 3.571417 2.401181 19 C 2.163927 3.420069 2.177855 3.412576 3.076390 16 17 18 19 16 O 0.000000 17 H 2.059794 0.000000 18 H 2.927684 4.380497 0.000000 19 C 2.470249 2.161277 3.104174 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 2.955693 -0.859846 0.130934 2 6 0 1.716934 -1.443426 -0.128137 3 6 0 0.557962 -0.652046 -0.248875 4 6 0 1.914886 1.320381 0.160235 5 6 0 3.056521 0.529045 0.274667 6 1 0 -0.770552 -2.337794 -0.076566 7 1 0 3.843600 -1.483148 0.223759 8 1 0 1.644428 -2.524452 -0.236037 9 6 0 -0.729215 -1.339234 -0.554834 10 6 0 -0.514817 1.678651 -0.178239 11 1 0 1.996648 2.400693 0.278380 12 1 0 4.022061 0.988426 0.477367 13 1 0 -0.334707 2.511259 -0.891501 14 8 0 -2.208071 -0.318502 1.410396 15 16 0 -2.200127 -0.388350 -0.051804 16 8 0 -1.712390 1.096833 -0.690335 17 1 0 -0.742407 2.097329 0.826534 18 1 0 -0.805371 -1.517057 -1.647531 19 6 0 0.660706 0.741758 -0.103422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1447822 0.7382733 0.6171004 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 343.1937629175 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001480 0.000889 0.000197 Ang= 0.20 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) = -0.780046866655E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000151973 0.000024079 -0.000026993 2 6 -0.000125787 0.000049888 -0.000031683 3 6 0.000252965 0.000082916 0.000007568 4 6 -0.000089650 -0.000061364 0.000031547 5 6 0.000091083 -0.000021201 0.000017785 6 1 -0.000020837 0.000029253 -0.000078746 7 1 0.000014998 0.000017110 0.000010728 8 1 -0.000001969 0.000009692 -0.000002411 9 6 -0.000415626 -0.000198167 -0.000016744 10 6 -0.000212157 0.000309205 -0.000386182 11 1 0.000008089 -0.000007200 -0.000007470 12 1 0.000024664 -0.000011444 -0.000004077 13 1 -0.000043405 0.000035949 0.000050590 14 8 -0.000011782 -0.000117092 0.000058425 15 16 -0.000017456 0.000374504 -0.000021931 16 8 0.000367618 -0.000285170 0.000146995 17 1 0.000037774 0.000014442 -0.000023928 18 1 0.000047279 0.000027373 -0.000001878 19 6 -0.000057775 -0.000272775 0.000278407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415626 RMS 0.000145715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351865 RMS 0.000074187 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.15D-06 DEPred=-4.81D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 7.6921D-01 2.9164D-01 Trust test= 1.28D+00 RLast= 9.72D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00280 0.01497 0.01616 0.01702 Eigenvalues --- 0.01974 0.02077 0.02119 0.02122 0.02131 Eigenvalues --- 0.02514 0.04377 0.05435 0.05985 0.06796 Eigenvalues --- 0.07180 0.10286 0.10986 0.11875 0.12105 Eigenvalues --- 0.14042 0.15987 0.16001 0.16004 0.16021 Eigenvalues --- 0.19560 0.21668 0.22001 0.22525 0.22835 Eigenvalues --- 0.24394 0.24667 0.31779 0.32272 0.32765 Eigenvalues --- 0.33037 0.33205 0.34358 0.34874 0.34932 Eigenvalues --- 0.35001 0.35045 0.37841 0.41042 0.41580 Eigenvalues --- 0.44548 0.45849 0.45891 0.46569 0.60938 Eigenvalues --- 0.91642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.04005514D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01405 -1.19101 -0.19143 0.23638 0.13200 Iteration 1 RMS(Cart)= 0.00612680 RMS(Int)= 0.00006126 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00005584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 -0.00019 0.00005 -0.00042 -0.00039 2.63320 R2 2.64551 -0.00011 -0.00012 -0.00010 -0.00025 2.64526 R3 2.05755 -0.00002 0.00002 -0.00006 -0.00004 2.05751 R4 2.66182 -0.00004 0.00023 0.00003 0.00027 2.66208 R5 2.05756 -0.00001 0.00005 -0.00004 0.00001 2.05757 R6 2.81732 -0.00032 -0.00061 0.00002 -0.00061 2.81671 R7 2.65532 -0.00011 -0.00005 -0.00029 -0.00030 2.65502 R8 2.63387 -0.00013 0.00013 -0.00043 -0.00031 2.63356 R9 2.05947 0.00000 0.00011 -0.00007 0.00003 2.05950 R10 2.65726 -0.00002 0.00006 -0.00007 0.00000 2.65726 R11 2.05658 -0.00002 0.00004 -0.00010 -0.00006 2.05652 R12 2.09374 -0.00002 0.00016 0.00014 0.00030 2.09404 R13 3.44366 0.00012 0.00039 0.00049 0.00086 3.44452 R14 2.09701 0.00000 -0.00013 -0.00002 -0.00015 2.09686 R15 2.09957 0.00006 0.00019 -0.00005 0.00015 2.09971 R16 2.69572 0.00035 0.00087 0.00010 0.00099 2.69671 R17 2.10147 0.00003 0.00013 -0.00024 -0.00011 2.10136 R18 2.84416 0.00019 0.00016 -0.00005 0.00014 2.84430 R19 2.76635 -0.00003 0.00029 -0.00005 0.00024 2.76659 R20 3.19100 -0.00015 -0.00158 -0.00026 -0.00186 3.18914 A1 2.09272 0.00001 -0.00009 0.00006 -0.00003 2.09268 A2 2.09554 -0.00001 -0.00003 -0.00001 -0.00004 2.09550 A3 2.09492 -0.00001 0.00012 -0.00005 0.00007 2.09500 A4 2.10834 0.00001 0.00023 0.00002 0.00028 2.10862 A5 2.08675 -0.00001 -0.00027 0.00006 -0.00022 2.08653 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.05897 -0.00009 -0.00138 -0.00007 -0.00158 2.05739 A8 2.08090 0.00000 -0.00015 -0.00017 -0.00034 2.08056 A9 2.14313 0.00010 0.00156 0.00024 0.00194 2.14507 A10 2.08570 0.00000 -0.00016 0.00009 -0.00009 2.08561 A11 2.10869 0.00000 0.00027 -0.00008 0.00022 2.10891 A12 2.08879 -0.00001 -0.00010 -0.00001 -0.00014 2.08866 A13 2.08962 0.00001 -0.00013 0.00002 -0.00012 2.08949 A14 2.09648 0.00000 0.00016 -0.00003 0.00013 2.09661 A15 2.09709 0.00000 -0.00003 0.00001 -0.00001 2.09708 A16 1.93804 0.00000 -0.00130 -0.00006 -0.00140 1.93664 A17 1.98202 -0.00004 0.00111 0.00031 0.00155 1.98357 A18 1.91261 0.00003 0.00110 -0.00011 0.00098 1.91359 A19 1.89759 0.00002 -0.00090 -0.00035 -0.00131 1.89628 A20 1.85258 0.00003 0.00026 0.00026 0.00053 1.85312 A21 1.87553 -0.00004 -0.00031 -0.00006 -0.00039 1.87514 A22 1.78368 0.00008 0.00002 0.00003 -0.00004 1.78364 A23 1.90825 0.00000 -0.00026 0.00045 0.00020 1.90845 A24 1.95173 0.00002 -0.00009 0.00006 -0.00010 1.95164 A25 1.88189 0.00003 -0.00008 0.00023 0.00008 1.88197 A26 2.00386 -0.00020 -0.00112 -0.00051 -0.00138 2.00248 A27 1.92762 0.00006 0.00143 -0.00019 0.00119 1.92880 A28 1.88073 -0.00014 -0.00183 -0.00054 -0.00235 1.87838 A29 1.69251 0.00008 0.00254 0.00053 0.00322 1.69573 A30 1.91485 0.00007 0.00159 -0.00006 0.00150 1.91635 A31 2.05496 -0.00002 0.00166 -0.00036 0.00153 2.05649 A32 2.08610 -0.00003 -0.00012 0.00015 -0.00001 2.08609 A33 2.15942 0.00010 0.00013 0.00022 0.00054 2.15996 A34 2.03734 -0.00007 -0.00002 -0.00037 -0.00054 2.03679 D1 0.00051 -0.00001 -0.00041 -0.00016 -0.00058 -0.00007 D2 -3.13850 0.00000 -0.00001 -0.00023 -0.00024 -3.13874 D3 3.13964 0.00000 -0.00020 -0.00003 -0.00023 3.13941 D4 0.00063 0.00001 0.00021 -0.00009 0.00011 0.00074 D5 0.00227 0.00000 -0.00118 0.00053 -0.00066 0.00162 D6 3.14122 0.00000 -0.00101 0.00016 -0.00085 3.14037 D7 -3.13685 -0.00001 -0.00140 0.00039 -0.00101 -3.13786 D8 0.00209 -0.00001 -0.00123 0.00003 -0.00120 0.00089 D9 3.11964 0.00002 0.00353 -0.00028 0.00327 3.12291 D10 -0.00127 0.00001 0.00223 -0.00052 0.00172 0.00044 D11 -0.02453 0.00001 0.00313 -0.00021 0.00293 -0.02160 D12 3.13774 0.00000 0.00183 -0.00046 0.00137 3.13911 D13 0.59843 0.00003 0.00962 0.00239 0.01198 0.61041 D14 2.74321 0.00002 0.00825 0.00211 0.01033 2.75353 D15 -1.44261 -0.00003 0.00938 0.00217 0.01156 -1.43105 D16 -2.56463 0.00003 0.01094 0.00264 0.01356 -2.55107 D17 -0.41985 0.00003 0.00957 0.00236 0.01191 -0.40794 D18 1.67752 -0.00002 0.01071 0.00242 0.01315 1.69066 D19 -0.00073 0.00000 -0.00244 0.00084 -0.00161 -0.00235 D20 -3.11389 0.00005 -0.00212 0.00102 -0.00111 -3.11500 D21 -3.12060 0.00000 -0.00377 0.00058 -0.00320 -3.12381 D22 0.04942 0.00004 -0.00344 0.00077 -0.00270 0.04672 D23 3.13558 -0.00002 0.00013 0.00017 0.00031 3.13589 D24 -0.00337 -0.00001 -0.00004 0.00054 0.00050 -0.00286 D25 -0.00432 0.00001 0.00095 -0.00021 0.00074 -0.00358 D26 3.13992 0.00002 0.00078 0.00016 0.00094 3.14085 D27 0.00354 -0.00001 0.00088 -0.00048 0.00040 0.00395 D28 3.11866 -0.00005 0.00059 -0.00065 -0.00005 3.11861 D29 -3.13635 0.00002 0.00170 -0.00086 0.00084 -3.13552 D30 -0.02124 -0.00002 0.00141 -0.00103 0.00038 -0.02085 D31 -1.16549 -0.00007 -0.01175 -0.00246 -0.01421 -1.17969 D32 0.81246 0.00000 -0.00949 -0.00247 -0.01193 0.80054 D33 1.00138 -0.00008 -0.01334 -0.00258 -0.01593 0.98546 D34 2.97933 -0.00001 -0.01109 -0.00259 -0.01365 2.96569 D35 2.99946 -0.00006 -0.01365 -0.00249 -0.01616 2.98331 D36 -1.30577 0.00001 -0.01139 -0.00249 -0.01388 -1.31965 D37 2.95677 -0.00007 -0.00074 0.00249 0.00178 2.95855 D38 -1.31631 -0.00002 -0.00105 0.00310 0.00201 -1.31430 D39 0.84030 -0.00005 -0.00005 0.00267 0.00266 0.84296 D40 -2.24555 0.00001 -0.00054 -0.00313 -0.00370 -2.24925 D41 0.92375 0.00005 -0.00023 -0.00295 -0.00322 0.92053 D42 -0.22371 0.00000 -0.00134 -0.00339 -0.00475 -0.22846 D43 2.94559 0.00004 -0.00102 -0.00321 -0.00426 2.94132 D44 1.90834 -0.00005 -0.00115 -0.00361 -0.00473 1.90361 D45 -1.20555 -0.00001 -0.00083 -0.00343 -0.00425 -1.20980 D46 -1.06944 0.00002 0.00473 0.00004 0.00465 -1.06479 D47 0.88061 -0.00008 0.00426 -0.00034 0.00389 0.88450 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.030521 0.001800 NO RMS Displacement 0.006128 0.001200 NO Predicted change in Energy=-1.432997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459845 0.095500 0.118656 2 6 0 -0.197390 -0.272555 0.579507 3 6 0 0.892315 0.615225 0.485351 4 6 0 -0.582788 2.246283 -0.545241 5 6 0 -1.654903 1.361482 -0.445893 6 1 0 2.349937 -0.923602 0.857797 7 1 0 -2.293063 -0.601119 0.195638 8 1 0 -0.051536 -1.259697 1.015179 9 6 0 2.207876 0.163218 1.020791 10 6 0 1.791357 2.900477 -0.262216 11 1 0 -0.737529 3.229011 -0.990277 12 1 0 -2.639074 1.652315 -0.808026 13 1 0 1.509968 3.891424 0.154240 14 8 0 3.726225 0.674438 -1.104049 15 16 0 3.631452 1.050538 0.307655 16 8 0 2.997258 2.608614 0.442800 17 1 0 2.045066 3.012056 -1.339116 18 1 0 2.236318 0.317371 2.119271 19 6 0 0.694647 1.885649 -0.081140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393427 0.000000 3 C 2.436644 1.408715 0.000000 4 C 2.415752 2.785343 2.428662 0.000000 5 C 1.399813 2.417823 2.812905 1.393619 0.000000 6 H 4.012398 2.643895 2.152061 4.540657 4.791655 7 H 1.088787 2.155727 3.421997 3.403182 2.161160 8 H 2.150266 1.088822 2.164926 3.874150 3.402367 9 C 3.777645 2.483935 1.490539 3.818301 4.302099 10 C 4.310833 3.838196 2.567004 2.478838 3.778750 11 H 3.401524 3.875170 3.415515 1.089842 2.150719 12 H 2.161712 3.404732 3.901165 2.156425 1.088264 13 H 4.819761 4.520470 3.350314 2.752343 4.095995 14 O 5.359617 4.373317 3.249729 4.620666 5.464589 15 S 5.183543 4.060111 2.779198 4.462853 5.348838 16 O 5.127043 4.304137 2.899343 3.731519 4.897725 17 H 4.787045 4.415698 3.225261 2.849958 4.148736 18 H 4.208717 2.939697 2.136529 4.332169 4.776174 19 C 2.808271 2.426938 1.404977 1.406160 2.434786 6 7 8 9 10 6 H 0.000000 7 H 4.701054 0.000000 8 H 2.429980 2.475847 0.000000 9 C 1.108118 4.639347 2.670142 0.000000 10 C 4.023683 5.399379 4.725996 3.051587 0.000000 11 H 5.494727 4.300695 4.963964 4.703073 2.652032 12 H 5.856668 2.490990 4.301076 5.390261 4.635142 13 H 4.938118 5.886230 5.451014 3.890695 1.111121 14 O 2.880406 6.288725 4.743783 2.661141 3.067189 15 S 2.417056 6.151455 4.404789 1.822764 2.670763 16 O 3.614940 6.192816 4.958486 2.633849 1.427035 17 H 4.517607 5.850630 5.309078 3.702910 1.111994 18 H 1.773200 5.005924 2.990056 1.109608 3.541456 19 C 3.393152 3.897055 3.413489 2.543793 1.505137 11 12 13 14 15 11 H 0.000000 12 H 2.476905 0.000000 13 H 2.607672 4.811873 0.000000 14 O 5.144306 6.446775 4.104154 0.000000 15 S 5.051571 6.397373 3.548924 1.464016 0.000000 16 O 4.048115 5.852121 1.985170 2.581699 1.687621 17 H 2.812755 4.906335 1.813761 2.888946 3.012645 18 H 5.195258 5.841284 4.142800 3.568909 2.401225 19 C 2.163858 3.420016 2.177908 3.421087 3.077888 16 17 18 19 16 O 0.000000 17 H 2.060257 0.000000 18 H 2.939282 4.388433 0.000000 19 C 2.469657 2.162158 3.110957 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 2.957287 -0.860279 0.129340 2 6 0 1.718267 -1.443415 -0.128384 3 6 0 0.558789 -0.652098 -0.246301 4 6 0 1.916902 1.319736 0.160883 5 6 0 3.058448 0.528366 0.273934 6 1 0 -0.769994 -2.334190 -0.055859 7 1 0 3.845253 -1.483761 0.220125 8 1 0 1.645739 -2.524359 -0.237162 9 6 0 -0.728065 -1.341621 -0.546752 10 6 0 -0.512653 1.679503 -0.174475 11 1 0 1.998947 2.400002 0.279413 12 1 0 4.024097 0.987548 0.476397 13 1 0 -0.331329 2.513949 -0.885397 14 8 0 -2.220035 -0.319575 1.405457 15 16 0 -2.201189 -0.386411 -0.056911 16 8 0 -1.709392 1.098344 -0.690711 17 1 0 -0.742349 2.095447 0.830891 18 1 0 -0.803099 -1.532654 -1.637213 19 6 0 0.662222 0.741549 -0.101344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1470631 0.7373352 0.6160526 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 343.1364855330 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000434 0.000196 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780078710717E-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 0.000042427 -0.000075724 0.000052462 2 6 -0.000080343 -0.000016661 -0.000007966 3 6 0.000102234 0.000055050 -0.000044696 4 6 -0.000091203 0.000052677 -0.000023683 5 6 -0.000004275 0.000070448 -0.000054688 6 1 0.000012940 0.000013009 -0.000025132 7 1 -0.000008898 -0.000001435 -0.000005339 8 1 0.000017544 -0.000005020 -0.000003533 9 6 -0.000114222 -0.000017857 0.000034866 10 6 0.000017994 0.000095287 -0.000126036 11 1 0.000004988 0.000007635 0.000001804 12 1 -0.000008204 -0.000004657 0.000005820 13 1 -0.000002515 -0.000011125 0.000022292 14 8 -0.000012748 -0.000003653 0.000080499 15 16 -0.000021229 0.000125367 -0.000090579 16 8 0.000062046 -0.000102917 0.000031514 17 1 0.000002675 -0.000026344 0.000015863 18 1 -0.000001085 0.000016618 -0.000009300 19 6 0.000081873 -0.000170699 0.000145829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170699 RMS 0.000059117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109959 RMS 0.000026601 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 10 11 12 13 14 15 16 DE= -3.18D-06 DEPred=-1.43D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 7.6921D-01 1.4615D-01 Trust test= 2.22D+00 RLast= 4.87D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00327 0.01403 0.01618 0.01719 Eigenvalues --- 0.01970 0.02082 0.02117 0.02124 0.02128 Eigenvalues --- 0.02465 0.04313 0.05238 0.05976 0.06770 Eigenvalues --- 0.07158 0.10227 0.10982 0.11655 0.12054 Eigenvalues --- 0.13618 0.16001 0.16003 0.16013 0.16023 Eigenvalues --- 0.19614 0.21380 0.22002 0.22525 0.22768 Eigenvalues --- 0.24029 0.24717 0.31132 0.32265 0.32769 Eigenvalues --- 0.32945 0.33210 0.34358 0.34874 0.34932 Eigenvalues --- 0.35000 0.35048 0.37737 0.38646 0.41845 Eigenvalues --- 0.43235 0.45429 0.45872 0.46656 0.58153 Eigenvalues --- 0.91928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.42257012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08522 0.16010 -0.45027 0.23374 -0.02879 Iteration 1 RMS(Cart)= 0.00338745 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00002 0.00004 -0.00015 -0.00011 2.63309 R2 2.64526 0.00008 0.00006 0.00011 0.00018 2.64544 R3 2.05751 0.00001 0.00002 0.00000 0.00001 2.05752 R4 2.66208 0.00005 0.00018 0.00002 0.00019 2.66228 R5 2.05757 0.00001 0.00003 -0.00002 0.00002 2.05759 R6 2.81671 -0.00008 -0.00009 -0.00007 -0.00016 2.81655 R7 2.65502 -0.00008 -0.00010 -0.00015 -0.00025 2.65477 R8 2.63356 0.00000 0.00006 -0.00012 -0.00005 2.63350 R9 2.05950 0.00001 0.00004 -0.00002 0.00002 2.05952 R10 2.65726 0.00010 0.00009 0.00014 0.00023 2.65748 R11 2.05652 0.00000 0.00001 -0.00001 0.00000 2.05652 R12 2.09404 -0.00001 0.00006 0.00003 0.00010 2.09414 R13 3.44452 0.00003 0.00009 0.00011 0.00021 3.44473 R14 2.09686 -0.00001 0.00003 -0.00006 -0.00003 2.09682 R15 2.09971 0.00000 0.00004 -0.00005 -0.00002 2.09970 R16 2.69671 0.00002 0.00016 -0.00002 0.00014 2.69685 R17 2.10136 -0.00002 0.00004 -0.00013 -0.00009 2.10128 R18 2.84430 0.00006 0.00011 0.00008 0.00018 2.84448 R19 2.76659 -0.00008 0.00009 -0.00004 0.00005 2.76663 R20 3.18914 -0.00011 -0.00011 -0.00017 -0.00028 3.18886 A1 2.09268 0.00000 -0.00002 0.00003 0.00001 2.09269 A2 2.09550 0.00001 0.00000 0.00003 0.00004 2.09554 A3 2.09500 -0.00001 0.00002 -0.00007 -0.00004 2.09495 A4 2.10862 0.00001 0.00006 0.00001 0.00007 2.10870 A5 2.08653 0.00001 -0.00007 0.00011 0.00005 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.05739 0.00000 -0.00035 -0.00005 -0.00040 2.05699 A8 2.08056 0.00001 -0.00008 -0.00003 -0.00011 2.08045 A9 2.14507 -0.00001 0.00043 0.00008 0.00050 2.14557 A10 2.08561 0.00001 -0.00001 0.00008 0.00007 2.08569 A11 2.10891 -0.00001 0.00004 -0.00007 -0.00004 2.10888 A12 2.08866 0.00000 -0.00003 -0.00001 -0.00004 2.08862 A13 2.08949 -0.00001 -0.00005 -0.00001 -0.00006 2.08943 A14 2.09661 0.00000 0.00004 -0.00006 -0.00002 2.09659 A15 2.09708 0.00001 0.00001 0.00007 0.00008 2.09716 A16 1.93664 0.00000 -0.00035 -0.00004 -0.00039 1.93625 A17 1.98357 0.00000 0.00046 0.00031 0.00077 1.98434 A18 1.91359 0.00000 0.00016 -0.00018 -0.00001 1.91358 A19 1.89628 -0.00001 -0.00026 -0.00029 -0.00055 1.89573 A20 1.85312 0.00002 0.00013 0.00014 0.00027 1.85338 A21 1.87514 0.00000 -0.00017 0.00005 -0.00011 1.87503 A22 1.78364 0.00000 -0.00009 0.00002 -0.00007 1.78357 A23 1.90845 0.00002 0.00005 0.00024 0.00029 1.90873 A24 1.95164 0.00000 0.00017 0.00005 0.00023 1.95187 A25 1.88197 0.00001 0.00050 0.00003 0.00053 1.88250 A26 2.00248 -0.00003 -0.00084 -0.00017 -0.00104 2.00143 A27 1.92880 0.00000 0.00023 -0.00014 0.00010 1.92890 A28 1.87838 -0.00004 -0.00044 -0.00018 -0.00063 1.87776 A29 1.69573 0.00002 0.00039 0.00033 0.00071 1.69644 A30 1.91635 0.00002 0.00014 -0.00024 -0.00009 1.91626 A31 2.05649 -0.00002 -0.00056 -0.00028 -0.00087 2.05562 A32 2.08609 0.00001 0.00004 0.00007 0.00012 2.08621 A33 2.15996 0.00003 0.00000 0.00000 -0.00001 2.15994 A34 2.03679 -0.00005 -0.00006 -0.00008 -0.00012 2.03667 D1 -0.00007 0.00000 -0.00028 0.00009 -0.00019 -0.00025 D2 -3.13874 0.00000 -0.00009 -0.00001 -0.00010 -3.13884 D3 3.13941 0.00000 -0.00021 0.00003 -0.00018 3.13924 D4 0.00074 0.00000 -0.00002 -0.00007 -0.00009 0.00065 D5 0.00162 0.00000 -0.00017 0.00009 -0.00008 0.00154 D6 3.14037 0.00000 -0.00013 0.00022 0.00008 3.14046 D7 -3.13786 0.00000 -0.00023 0.00015 -0.00009 -3.13795 D8 0.00089 0.00000 -0.00020 0.00027 0.00007 0.00097 D9 3.12291 -0.00001 0.00049 -0.00061 -0.00012 3.12279 D10 0.00044 0.00000 0.00050 -0.00029 0.00021 0.00066 D11 -0.02160 -0.00001 0.00030 -0.00051 -0.00021 -0.02181 D12 3.13911 0.00000 0.00031 -0.00018 0.00013 3.13924 D13 0.61041 0.00002 0.00354 0.00179 0.00533 0.61574 D14 2.75353 0.00000 0.00327 0.00160 0.00488 2.75841 D15 -1.43105 0.00000 0.00349 0.00175 0.00524 -1.42580 D16 -2.55107 0.00001 0.00353 0.00144 0.00497 -2.54610 D17 -0.40794 0.00000 0.00326 0.00126 0.00452 -0.40342 D18 1.69066 -0.00001 0.00347 0.00141 0.00489 1.69555 D19 -0.00235 0.00001 -0.00028 0.00031 0.00002 -0.00232 D20 -3.11500 0.00002 0.00044 0.00035 0.00080 -3.11421 D21 -3.12381 0.00001 -0.00026 0.00065 0.00039 -3.12342 D22 0.04672 0.00002 0.00046 0.00070 0.00116 0.04788 D23 3.13589 0.00000 -0.00001 0.00023 0.00022 3.13611 D24 -0.00286 0.00000 -0.00005 0.00011 0.00005 -0.00281 D25 -0.00358 0.00000 0.00038 -0.00006 0.00032 -0.00326 D26 3.14085 0.00000 0.00035 -0.00019 0.00016 3.14101 D27 0.00395 -0.00001 -0.00016 -0.00013 -0.00029 0.00366 D28 3.11861 -0.00002 -0.00083 -0.00018 -0.00101 3.11760 D29 -3.13552 0.00000 0.00024 -0.00043 -0.00019 -3.13571 D30 -0.02085 -0.00001 -0.00043 -0.00047 -0.00091 -0.02176 D31 -1.17969 -0.00001 -0.00310 -0.00127 -0.00436 -1.18406 D32 0.80054 0.00001 -0.00291 -0.00144 -0.00435 0.79618 D33 0.98546 -0.00001 -0.00342 -0.00132 -0.00474 0.98072 D34 2.96569 0.00001 -0.00323 -0.00149 -0.00473 2.96096 D35 2.98331 0.00000 -0.00348 -0.00128 -0.00476 2.97855 D36 -1.31965 0.00002 -0.00329 -0.00145 -0.00475 -1.32440 D37 2.95855 -0.00002 0.00380 0.00158 0.00538 2.96393 D38 -1.31430 0.00001 0.00400 0.00187 0.00587 -1.30843 D39 0.84296 0.00000 0.00410 0.00160 0.00569 0.84864 D40 -2.24925 0.00000 -0.00375 -0.00218 -0.00593 -2.25518 D41 0.92053 0.00002 -0.00305 -0.00214 -0.00518 0.91535 D42 -0.22846 -0.00001 -0.00431 -0.00223 -0.00654 -0.23500 D43 2.94132 0.00000 -0.00361 -0.00219 -0.00579 2.93553 D44 1.90361 -0.00002 -0.00409 -0.00243 -0.00652 1.89708 D45 -1.20980 -0.00001 -0.00339 -0.00238 -0.00578 -1.21558 D46 -1.06479 0.00001 -0.00076 0.00016 -0.00058 -1.06538 D47 0.88450 -0.00002 -0.00104 0.00004 -0.00099 0.88351 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013659 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-2.747259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460435 0.095971 0.119831 2 6 0 -0.197764 -0.272366 0.579692 3 6 0 0.892238 0.615118 0.484651 4 6 0 -0.583471 2.246700 -0.544418 5 6 0 -1.655685 1.362131 -0.444484 6 1 0 2.350917 -0.923665 0.851298 7 1 0 -2.293766 -0.600466 0.197352 8 1 0 -0.051752 -1.259543 1.015254 9 6 0 2.207706 0.162280 1.019386 10 6 0 1.791433 2.899778 -0.264405 11 1 0 -0.738265 3.229617 -0.989038 12 1 0 -2.640097 1.653195 -0.805777 13 1 0 1.509170 3.892569 0.147012 14 8 0 3.731918 0.678262 -1.099485 15 16 0 3.631958 1.053439 0.312132 16 8 0 2.994891 2.610300 0.445899 17 1 0 2.048142 3.006342 -1.341055 18 1 0 2.234787 0.311444 2.118572 19 6 0 0.694367 1.885522 -0.081487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.415767 2.785334 2.428736 0.000000 5 C 1.399906 2.417860 2.813047 1.393590 0.000000 6 H 4.012618 2.644567 2.151750 4.539810 4.791322 7 H 1.088795 2.155704 3.422106 3.403188 2.161223 8 H 2.150253 1.088831 2.164951 3.874151 3.402441 9 C 3.777413 2.483653 1.490456 3.818502 4.302132 10 C 4.310872 3.838216 2.566965 2.478928 3.778810 11 H 3.401597 3.875170 3.415539 1.089850 2.150745 12 H 2.161782 3.404747 3.901308 2.156448 1.088264 13 H 4.820109 4.521893 3.352057 2.750655 4.095032 14 O 5.365289 4.377868 3.252270 4.625006 5.470189 15 S 5.185189 4.061541 2.779919 4.464010 5.350413 16 O 5.126217 4.303569 2.898862 3.730631 4.896791 17 H 4.786915 4.413987 3.222928 2.852555 4.150374 18 H 4.206668 2.937055 2.136435 4.333511 4.775874 19 C 2.808236 2.426836 1.404845 1.406280 2.434841 6 7 8 9 10 6 H 0.000000 7 H 4.701615 0.000000 8 H 2.431566 2.475878 0.000000 9 C 1.108169 4.639048 2.669597 0.000000 10 C 4.022007 5.399424 4.725972 3.052098 0.000000 11 H 5.493600 4.300772 4.963975 4.703304 2.652029 12 H 5.856307 2.491024 4.301131 5.390291 4.635246 13 H 4.939703 5.886613 5.452942 3.894104 1.111112 14 O 2.877306 6.294903 4.747986 2.660653 3.065612 15 S 2.416755 6.153274 4.406130 1.822873 2.669999 16 O 3.614963 6.191986 4.958012 2.634644 1.427110 17 H 4.510326 5.850463 5.306554 3.699436 1.111948 18 H 1.773405 5.003045 2.985561 1.109592 3.546071 19 C 3.392016 3.897028 3.413351 2.543949 1.505234 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.604050 4.810303 0.000000 14 O 5.148219 6.452855 4.101967 0.000000 15 S 5.052489 6.399070 3.548824 1.464040 0.000000 16 O 4.047105 5.851139 1.985174 2.581509 1.687472 17 H 2.817416 4.908881 1.813899 2.883300 3.009207 18 H 5.197309 5.840943 4.151870 3.568172 2.401222 19 C 2.163950 3.420120 2.178154 3.423524 3.078431 16 17 18 19 16 O 0.000000 17 H 2.060676 0.000000 18 H 2.942844 4.389343 0.000000 19 C 2.468978 2.162280 3.113017 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 2.958284 -0.860112 0.128758 2 6 0 1.719083 -1.443537 -0.127130 3 6 0 0.559198 -0.652480 -0.244004 4 6 0 1.917700 1.319828 0.160018 5 6 0 3.059470 0.528729 0.272347 6 1 0 -0.770137 -2.332938 -0.046628 7 1 0 3.846460 -1.483404 0.218904 8 1 0 1.646519 -2.524556 -0.235228 9 6 0 -0.727492 -1.342905 -0.542668 10 6 0 -0.512612 1.678880 -0.171262 11 1 0 1.999660 2.400220 0.277533 12 1 0 4.025329 0.988132 0.473305 13 1 0 -0.330841 2.516363 -0.878475 14 8 0 -2.225241 -0.317865 1.402870 15 16 0 -2.201743 -0.385876 -0.059400 16 8 0 -1.707418 1.098122 -0.692609 17 1 0 -0.744510 2.090221 0.835441 18 1 0 -0.801182 -1.539329 -1.632247 19 6 0 0.662679 0.741140 -0.100108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489101 0.7369171 0.6156219 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 343.1235134280 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 structures\Exercise_3_endo_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000202 0.000047 Ang= 0.04 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) = -0.780081786446E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.000036047 -0.000040873 0.000031687 2 6 -0.000072220 -0.000012998 -0.000011332 3 6 0.000023694 0.000038545 -0.000016777 4 6 -0.000057027 0.000007096 -0.000008934 5 6 0.000020754 0.000055035 -0.000021073 6 1 0.000010941 0.000004435 -0.000004537 7 1 -0.000005920 0.000003270 -0.000005935 8 1 0.000011735 -0.000002598 -0.000004751 9 6 -0.000017701 -0.000012482 0.000024375 10 6 -0.000008967 0.000040680 -0.000013453 11 1 0.000006828 -0.000002477 0.000005267 12 1 -0.000003064 -0.000006556 0.000006372 13 1 -0.000001967 -0.000017444 0.000002339 14 8 -0.000004179 0.000013607 0.000040704 15 16 -0.000000336 0.000039266 -0.000029411 16 8 0.000033709 -0.000048740 -0.000019490 17 1 -0.000000423 -0.000015510 0.000010132 18 1 -0.000003838 0.000006897 -0.000006261 19 6 0.000031934 -0.000049153 0.000021080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072220 RMS 0.000024942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051298 RMS 0.000011922 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 11 12 13 14 15 16 17 DE= -3.08D-07 DEPred=-2.75D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.44D-02 DXMaxT set to 4.57D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00308 0.01156 0.01612 0.01751 Eigenvalues --- 0.01987 0.02085 0.02117 0.02125 0.02131 Eigenvalues --- 0.02498 0.04366 0.05364 0.06002 0.06614 Eigenvalues --- 0.07011 0.10138 0.10991 0.11592 0.12006 Eigenvalues --- 0.13103 0.15951 0.16001 0.16003 0.16033 Eigenvalues --- 0.19670 0.21302 0.22001 0.22317 0.22624 Eigenvalues --- 0.23303 0.24613 0.29937 0.32244 0.32755 Eigenvalues --- 0.32788 0.33210 0.34283 0.34886 0.34935 Eigenvalues --- 0.35000 0.35072 0.37759 0.38265 0.41877 Eigenvalues --- 0.43081 0.44846 0.45901 0.46731 0.57780 Eigenvalues --- 0.90964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.88185129D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44243 -0.38604 -0.24772 0.26777 -0.07643 Iteration 1 RMS(Cart)= 0.00043645 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00012 0.00001 -0.00011 2.63298 R2 2.64544 0.00004 0.00004 0.00010 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05754 R4 2.66228 0.00004 0.00001 0.00014 0.00015 2.66243 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.81655 0.00001 -0.00012 0.00006 -0.00005 2.81650 R7 2.65477 -0.00003 -0.00011 -0.00001 -0.00013 2.65465 R8 2.63350 -0.00003 -0.00010 0.00000 -0.00010 2.63341 R9 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R10 2.65748 0.00003 0.00007 0.00007 0.00014 2.65763 R11 2.05652 0.00000 -0.00002 0.00001 0.00000 2.05652 R12 2.09414 0.00000 0.00000 -0.00001 -0.00002 2.09412 R13 3.44473 0.00002 0.00013 0.00005 0.00018 3.44491 R14 2.09682 -0.00001 -0.00002 -0.00002 -0.00004 2.09679 R15 2.09970 -0.00001 -0.00001 -0.00004 -0.00005 2.09964 R16 2.69685 0.00001 0.00007 0.00003 0.00009 2.69694 R17 2.10128 -0.00001 -0.00008 0.00002 -0.00006 2.10122 R18 2.84448 0.00000 0.00007 -0.00001 0.00006 2.84454 R19 2.76663 -0.00004 -0.00006 -0.00002 -0.00008 2.76655 R20 3.18886 -0.00005 -0.00011 -0.00017 -0.00028 3.18858 A1 2.09269 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00007 0.00008 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00006 0.00005 0.00011 2.08668 A6 2.08791 -0.00001 -0.00006 -0.00005 -0.00011 2.08780 A7 2.05699 0.00001 0.00003 0.00002 0.00004 2.05704 A8 2.08045 0.00000 -0.00001 -0.00001 -0.00002 2.08043 A9 2.14557 -0.00001 -0.00002 -0.00002 -0.00003 2.14554 A10 2.08569 0.00001 0.00004 0.00005 0.00009 2.08577 A11 2.10888 -0.00001 -0.00004 0.00000 -0.00003 2.10885 A12 2.08862 0.00000 0.00000 -0.00005 -0.00006 2.08856 A13 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A14 2.09659 -0.00001 -0.00003 -0.00007 -0.00009 2.09650 A15 2.09716 0.00001 0.00003 0.00006 0.00009 2.09725 A16 1.93625 0.00001 0.00005 0.00005 0.00010 1.93635 A17 1.98434 0.00000 -0.00006 0.00003 -0.00002 1.98432 A18 1.91358 -0.00001 0.00000 -0.00002 -0.00002 1.91355 A19 1.89573 -0.00001 -0.00010 -0.00008 -0.00019 1.89554 A20 1.85338 0.00000 0.00014 0.00001 0.00015 1.85353 A21 1.87503 0.00000 -0.00001 0.00001 -0.00001 1.87502 A22 1.78357 0.00000 0.00001 -0.00004 -0.00003 1.78354 A23 1.90873 0.00001 0.00021 0.00004 0.00025 1.90898 A24 1.95187 0.00000 -0.00003 -0.00005 -0.00009 1.95178 A25 1.88250 0.00000 -0.00007 -0.00003 -0.00010 1.88240 A26 2.00143 0.00000 -0.00005 0.00009 0.00005 2.00149 A27 1.92890 -0.00001 -0.00005 -0.00001 -0.00006 1.92884 A28 1.87776 -0.00001 -0.00012 -0.00001 -0.00013 1.87762 A29 1.69644 0.00000 0.00014 0.00008 0.00023 1.69667 A30 1.91626 0.00000 0.00004 0.00004 0.00008 1.91634 A31 2.05562 0.00001 0.00004 0.00023 0.00027 2.05589 A32 2.08621 0.00001 0.00003 0.00001 0.00004 2.08625 A33 2.15994 0.00001 0.00010 0.00001 0.00013 2.16007 A34 2.03667 -0.00001 -0.00014 -0.00002 -0.00017 2.03650 D1 -0.00025 0.00000 0.00000 -0.00003 -0.00003 -0.00029 D2 -3.13884 0.00000 -0.00001 0.00005 0.00004 -3.13880 D3 3.13924 0.00000 0.00001 -0.00005 -0.00004 3.13919 D4 0.00065 0.00000 0.00000 0.00003 0.00003 0.00068 D5 0.00154 0.00000 0.00013 0.00005 0.00018 0.00172 D6 3.14046 0.00000 0.00013 0.00004 0.00018 3.14063 D7 -3.13795 0.00000 0.00012 0.00007 0.00019 -3.13776 D8 0.00097 0.00000 0.00012 0.00006 0.00018 0.00115 D9 3.12279 -0.00001 -0.00029 -0.00020 -0.00049 3.12230 D10 0.00066 -0.00001 -0.00021 -0.00007 -0.00028 0.00038 D11 -0.02181 -0.00001 -0.00028 -0.00028 -0.00056 -0.02238 D12 3.13924 -0.00001 -0.00020 -0.00015 -0.00035 3.13889 D13 0.61574 0.00001 -0.00007 0.00000 -0.00007 0.61566 D14 2.75841 0.00000 -0.00021 -0.00005 -0.00026 2.75815 D15 -1.42580 0.00000 -0.00027 -0.00003 -0.00030 -1.42610 D16 -2.54610 0.00000 -0.00015 -0.00013 -0.00029 -2.54639 D17 -0.40342 0.00000 -0.00029 -0.00018 -0.00048 -0.40390 D18 1.69555 0.00000 -0.00036 -0.00016 -0.00052 1.69503 D19 -0.00232 0.00001 0.00029 0.00015 0.00044 -0.00188 D20 -3.11421 0.00001 0.00050 0.00004 0.00054 -3.11367 D21 -3.12342 0.00001 0.00038 0.00028 0.00067 -3.12275 D22 0.04788 0.00001 0.00059 0.00017 0.00076 0.04865 D23 3.13611 0.00000 0.00004 -0.00013 -0.00009 3.13602 D24 -0.00281 0.00000 0.00004 -0.00012 -0.00008 -0.00289 D25 -0.00326 0.00000 -0.00004 0.00003 -0.00001 -0.00327 D26 3.14101 0.00000 -0.00004 0.00004 -0.00001 3.14100 D27 0.00366 0.00000 -0.00017 -0.00013 -0.00030 0.00335 D28 3.11760 0.00000 -0.00037 -0.00002 -0.00039 3.11722 D29 -3.13571 0.00000 -0.00025 0.00003 -0.00023 -3.13593 D30 -0.02176 0.00000 -0.00044 0.00013 -0.00031 -0.02207 D31 -1.18406 0.00000 -0.00013 -0.00017 -0.00030 -1.18436 D32 0.79618 0.00000 -0.00006 -0.00010 -0.00016 0.79603 D33 0.98072 0.00000 -0.00018 -0.00015 -0.00033 0.98039 D34 2.96096 0.00000 -0.00011 -0.00007 -0.00018 2.96077 D35 2.97855 0.00000 -0.00007 -0.00018 -0.00026 2.97829 D36 -1.32440 0.00000 -0.00001 -0.00010 -0.00011 -1.32451 D37 2.96393 -0.00001 -0.00020 -0.00053 -0.00073 2.96320 D38 -1.30843 0.00000 0.00001 -0.00051 -0.00051 -1.30893 D39 0.84864 -0.00001 -0.00015 -0.00048 -0.00063 0.84802 D40 -2.25518 0.00000 -0.00029 0.00024 -0.00006 -2.25523 D41 0.91535 0.00000 -0.00009 0.00013 0.00003 0.91538 D42 -0.23500 0.00000 -0.00033 0.00021 -0.00012 -0.23512 D43 2.93553 0.00000 -0.00013 0.00010 -0.00003 2.93550 D44 1.89708 -0.00001 -0.00050 0.00024 -0.00026 1.89682 D45 -1.21558 -0.00001 -0.00030 0.00013 -0.00017 -1.21575 D46 -1.06538 0.00001 0.00029 0.00043 0.00072 -1.06466 D47 0.88351 0.00001 0.00023 0.00047 0.00070 0.88421 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.202738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4048 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3936 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0899 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4063 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1082 -DE/DX = 0.0 ! ! R13 R(9,15) 1.8229 -DE/DX = 0.0 ! ! R14 R(9,18) 1.1096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1111 -DE/DX = 0.0 ! ! R16 R(10,16) 1.4271 -DE/DX = 0.0 ! ! R17 R(10,17) 1.1119 -DE/DX = 0.0 ! ! R18 R(10,19) 1.5052 -DE/DX = 0.0 ! ! R19 R(14,15) 1.464 -DE/DX = 0.0 ! ! R20 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0656 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.0318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.552 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6283 -DE/DX = 0.0 ! ! A7 A(2,3,9) 117.8569 -DE/DX = 0.0 ! ! A8 A(2,3,19) 119.201 -DE/DX = 0.0 ! ! A9 A(9,3,19) 122.9321 -DE/DX = 0.0 ! ! A10 A(5,4,11) 119.501 -DE/DX = 0.0 ! ! A11 A(5,4,19) 120.8298 -DE/DX = 0.0 ! ! A12 A(11,4,19) 119.6691 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.7157 -DE/DX = 0.0 ! ! A14 A(1,5,12) 120.1256 -DE/DX = 0.0 ! ! A15 A(4,5,12) 120.1585 -DE/DX = 0.0 ! ! A16 A(3,9,6) 110.939 -DE/DX = 0.0 ! ! A17 A(3,9,15) 113.6944 -DE/DX = 0.0 ! ! A18 A(3,9,18) 109.6398 -DE/DX = 0.0 ! ! A19 A(6,9,15) 108.6175 -DE/DX = 0.0 ! ! A20 A(6,9,18) 106.191 -DE/DX = 0.0 ! ! A21 A(15,9,18) 107.4312 -DE/DX = 0.0 ! ! A22 A(13,10,16) 102.1911 -DE/DX = 0.0 ! ! A23 A(13,10,17) 109.3622 -DE/DX = 0.0 ! ! A24 A(13,10,19) 111.834 -DE/DX = 0.0 ! ! A25 A(16,10,17) 107.8591 -DE/DX = 0.0 ! ! A26 A(16,10,19) 114.6737 -DE/DX = 0.0 ! ! A27 A(17,10,19) 110.518 -DE/DX = 0.0 ! ! A28 A(9,15,14) 107.5875 -DE/DX = 0.0 ! ! A29 A(9,15,16) 97.1987 -DE/DX = 0.0 ! ! A30 A(14,15,16) 109.7938 -DE/DX = 0.0 ! ! A31 A(10,16,15) 117.7782 -DE/DX = 0.0 ! ! A32 A(3,19,4) 119.5313 -DE/DX = 0.0 ! ! A33 A(3,19,10) 123.7557 -DE/DX = 0.0 ! ! A34 A(4,19,10) 116.6926 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0145 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.8422 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8649 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0372 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9349 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -179.7914 -DE/DX = 0.0 ! ! D8 D(7,1,5,12) 0.0555 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 178.9226 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) 0.0376 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -1.2498 -DE/DX = 0.0 ! ! D12 D(8,2,3,19) 179.8652 -DE/DX = 0.0 ! ! D13 D(2,3,9,6) 35.2791 -DE/DX = 0.0 ! ! D14 D(2,3,9,15) 158.0454 -DE/DX = 0.0 ! ! D15 D(2,3,9,18) -81.6926 -DE/DX = 0.0 ! ! D16 D(19,3,9,6) -145.8805 -DE/DX = 0.0 ! ! D17 D(19,3,9,15) -23.1142 -DE/DX = 0.0 ! ! D18 D(19,3,9,18) 97.1478 -DE/DX = 0.0 ! ! D19 D(2,3,19,4) -0.1331 -DE/DX = 0.0 ! ! D20 D(2,3,19,10) -178.4309 -DE/DX = 0.0 ! ! D21 D(9,3,19,4) -178.9586 -DE/DX = 0.0 ! ! D22 D(9,3,19,10) 2.7436 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) 179.6859 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.161 -DE/DX = 0.0 ! ! D25 D(19,4,5,1) -0.1866 -DE/DX = 0.0 ! ! D26 D(19,4,5,12) 179.9666 -DE/DX = 0.0 ! ! D27 D(5,4,19,3) 0.2096 -DE/DX = 0.0 ! ! D28 D(5,4,19,10) 178.6256 -DE/DX = 0.0 ! ! D29 D(11,4,19,3) -179.6627 -DE/DX = 0.0 ! ! D30 D(11,4,19,10) -1.2467 -DE/DX = 0.0 ! ! D31 D(3,9,15,14) -67.8414 -DE/DX = 0.0 ! ! D32 D(3,9,15,16) 45.618 -DE/DX = 0.0 ! ! D33 D(6,9,15,14) 56.191 -DE/DX = 0.0 ! ! D34 D(6,9,15,16) 169.6504 -DE/DX = 0.0 ! ! D35 D(18,9,15,14) 170.6582 -DE/DX = 0.0 ! ! D36 D(18,9,15,16) -75.8824 -DE/DX = 0.0 ! ! D37 D(13,10,16,15) 169.8206 -DE/DX = 0.0 ! ! D38 D(17,10,16,15) -74.9674 -DE/DX = 0.0 ! ! D39 D(19,10,16,15) 48.6238 -DE/DX = 0.0 ! ! D40 D(13,10,19,3) -129.212 -DE/DX = 0.0 ! ! D41 D(13,10,19,4) 52.4456 -DE/DX = 0.0 ! ! D42 D(16,10,19,3) -13.4643 -DE/DX = 0.0 ! ! D43 D(16,10,19,4) 168.1934 -DE/DX = 0.0 ! ! D44 D(17,10,19,3) 108.6949 -DE/DX = 0.0 ! ! D45 D(17,10,19,4) -69.6474 -DE/DX = 0.0 ! ! D46 D(9,15,16,10) -61.0415 -DE/DX = 0.0 ! ! D47 D(14,15,16,10) 50.6214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460435 0.095971 0.119831 2 6 0 -0.197764 -0.272366 0.579692 3 6 0 0.892238 0.615118 0.484651 4 6 0 -0.583471 2.246700 -0.544418 5 6 0 -1.655685 1.362131 -0.444484 6 1 0 2.350917 -0.923665 0.851298 7 1 0 -2.293766 -0.600466 0.197352 8 1 0 -0.051752 -1.259543 1.015254 9 6 0 2.207706 0.162280 1.019386 10 6 0 1.791433 2.899778 -0.264405 11 1 0 -0.738265 3.229617 -0.989038 12 1 0 -2.640097 1.653195 -0.805777 13 1 0 1.509170 3.892569 0.147012 14 8 0 3.731918 0.678262 -1.099485 15 16 0 3.631958 1.053439 0.312132 16 8 0 2.994891 2.610300 0.445899 17 1 0 2.048142 3.006342 -1.341055 18 1 0 2.234787 0.311444 2.118572 19 6 0 0.694367 1.885522 -0.081487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.415767 2.785334 2.428736 0.000000 5 C 1.399906 2.417860 2.813047 1.393590 0.000000 6 H 4.012618 2.644567 2.151750 4.539810 4.791322 7 H 1.088795 2.155704 3.422106 3.403188 2.161223 8 H 2.150253 1.088831 2.164951 3.874151 3.402441 9 C 3.777413 2.483653 1.490456 3.818502 4.302132 10 C 4.310872 3.838216 2.566965 2.478928 3.778810 11 H 3.401597 3.875170 3.415539 1.089850 2.150745 12 H 2.161782 3.404747 3.901308 2.156448 1.088264 13 H 4.820109 4.521893 3.352057 2.750655 4.095032 14 O 5.365289 4.377868 3.252270 4.625006 5.470189 15 S 5.185189 4.061541 2.779919 4.464010 5.350413 16 O 5.126217 4.303569 2.898862 3.730631 4.896791 17 H 4.786915 4.413987 3.222928 2.852555 4.150374 18 H 4.206668 2.937055 2.136435 4.333511 4.775874 19 C 2.808236 2.426836 1.404845 1.406280 2.434841 6 7 8 9 10 6 H 0.000000 7 H 4.701615 0.000000 8 H 2.431566 2.475878 0.000000 9 C 1.108169 4.639048 2.669597 0.000000 10 C 4.022007 5.399424 4.725972 3.052098 0.000000 11 H 5.493600 4.300772 4.963975 4.703304 2.652029 12 H 5.856307 2.491024 4.301131 5.390291 4.635246 13 H 4.939703 5.886613 5.452942 3.894104 1.111112 14 O 2.877306 6.294903 4.747986 2.660653 3.065612 15 S 2.416755 6.153274 4.406130 1.822873 2.669999 16 O 3.614963 6.191986 4.958012 2.634644 1.427110 17 H 4.510326 5.850463 5.306554 3.699436 1.111948 18 H 1.773405 5.003045 2.985561 1.109592 3.546071 19 C 3.392016 3.897028 3.413351 2.543949 1.505234 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.604050 4.810303 0.000000 14 O 5.148219 6.452855 4.101967 0.000000 15 S 5.052489 6.399070 3.548824 1.464040 0.000000 16 O 4.047105 5.851139 1.985174 2.581509 1.687472 17 H 2.817416 4.908881 1.813899 2.883300 3.009207 18 H 5.197309 5.840943 4.151870 3.568172 2.401222 19 C 2.163950 3.420120 2.178154 3.423524 3.078431 16 17 18 19 16 O 0.000000 17 H 2.060676 0.000000 18 H 2.942844 4.389343 0.000000 19 C 2.468978 2.162280 3.113017 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 2.958284 -0.860112 0.128758 2 6 0 1.719083 -1.443537 -0.127130 3 6 0 0.559198 -0.652480 -0.244004 4 6 0 1.917700 1.319828 0.160018 5 6 0 3.059470 0.528729 0.272347 6 1 0 -0.770137 -2.332938 -0.046628 7 1 0 3.846460 -1.483404 0.218904 8 1 0 1.646519 -2.524556 -0.235228 9 6 0 -0.727492 -1.342905 -0.542668 10 6 0 -0.512612 1.678880 -0.171262 11 1 0 1.999660 2.400220 0.277533 12 1 0 4.025329 0.988132 0.473305 13 1 0 -0.330841 2.516363 -0.878475 14 8 0 -2.225241 -0.317865 1.402870 15 16 0 -2.201743 -0.385876 -0.059400 16 8 0 -1.707418 1.098122 -0.692609 17 1 0 -0.744510 2.090221 0.835441 18 1 0 -0.801182 -1.539329 -1.632247 19 6 0 0.662679 0.741140 -0.100108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489101 0.7369171 0.6156219 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158014 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847934 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606979 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019480 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844764 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.691596 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784113 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852892 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.092754 Mulliken charges: 1 1 C -0.119031 2 C -0.201294 3 C 0.103075 4 C -0.142166 5 C -0.158014 6 H 0.192904 7 H 0.145595 8 H 0.152066 9 C -0.606979 10 C -0.019480 11 H 0.147644 12 H 0.149182 13 H 0.155236 14 O -0.691596 15 S 1.215887 16 O -0.572227 17 H 0.147108 18 H 0.194845 19 C -0.092754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049228 3 C 0.103075 4 C 0.005478 5 C -0.008832 9 C -0.219230 10 C 0.282864 14 O -0.691596 15 S 1.215887 16 O -0.572227 19 C -0.092754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4423 Y= -0.9271 Z= -2.6643 Tot= 3.1683 N-N= 3.431235134280D+02 E-N=-6.145780556135D+02 KE=-3.440770796331D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|CYP15|23-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.460434819,0.0959709095,0.1198314534|C,-0.197763 8537,-0.2723656137,0.5796915093|C,0.8922381327,0.6151184598,0.48465134 89|C,-0.5834706198,2.2467003008,-0.5444184818|C,-1.6556847902,1.362130 8035,-0.4444840627|H,2.3509168624,-0.9236651329,0.8512976454|H,-2.2937 658981,-0.60046593,0.1973518617|H,-0.0517522473,-1.259542782,1.0152542 384|C,2.2077056211,0.1622797929,1.0193857876|C,1.7914327406,2.89977840 69,-0.2644054304|H,-0.7382652247,3.2296173193,-0.9890382667|H,-2.64009 68658,1.6531953927,-0.8057774797|H,1.509169645,3.8925689972,0.14701150 06|O,3.7319183916,0.6782617526,-1.0994850654|S,3.6319576491,1.05343898 16,0.3121319469|O,2.9948911942,2.6102995947,0.4458989733|H,2.048141826 9,3.0063420812,-1.3410545001|H,2.2347872303,0.3114441007,2.1185722623| C,0.6943670647,1.8855215352,-0.0814872408||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0780082|RMSD=5.621e-009|RMSF=2.494e-005|Dipole=-0.596552 4,-0.0790948,1.0916304|PG=C01 [X(C8H8O2S1)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:28:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_3_endo_product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.460434819,0.0959709095,0.1198314534 C,0,-0.1977638537,-0.2723656137,0.5796915093 C,0,0.8922381327,0.6151184598,0.4846513489 C,0,-0.5834706198,2.2467003008,-0.5444184818 C,0,-1.6556847902,1.3621308035,-0.4444840627 H,0,2.3509168624,-0.9236651329,0.8512976454 H,0,-2.2937658981,-0.60046593,0.1973518617 H,0,-0.0517522473,-1.259542782,1.0152542384 C,0,2.2077056211,0.1622797929,1.0193857876 C,0,1.7914327406,2.8997784069,-0.2644054304 H,0,-0.7382652247,3.2296173193,-0.9890382667 H,0,-2.6400968658,1.6531953927,-0.8057774797 H,0,1.509169645,3.8925689972,0.1470115006 O,0,3.7319183916,0.6782617526,-1.0994850654 S,0,3.6319576491,1.0534389816,0.3121319469 O,0,2.9948911942,2.6102995947,0.4458989733 H,0,2.0481418269,3.0063420812,-1.3410545001 H,0,2.2347872303,0.3114441007,2.1185722623 C,0,0.6943670647,1.8855215352,-0.0814872408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.4048 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3936 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4063 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.1082 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.8229 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1111 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.5052 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0656 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 120.0318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.552 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6283 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 117.8569 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 119.201 calculate D2E/DX2 analytically ! ! A9 A(9,3,19) 122.9321 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 119.501 calculate D2E/DX2 analytically ! ! A11 A(5,4,19) 120.8298 calculate D2E/DX2 analytically ! ! A12 A(11,4,19) 119.6691 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 119.7157 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 120.1256 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 120.1585 calculate D2E/DX2 analytically ! ! A16 A(3,9,6) 110.939 calculate D2E/DX2 analytically ! ! A17 A(3,9,15) 113.6944 calculate D2E/DX2 analytically ! ! A18 A(3,9,18) 109.6398 calculate D2E/DX2 analytically ! ! A19 A(6,9,15) 108.6175 calculate D2E/DX2 analytically ! ! A20 A(6,9,18) 106.191 calculate D2E/DX2 analytically ! ! A21 A(15,9,18) 107.4312 calculate D2E/DX2 analytically ! ! A22 A(13,10,16) 102.1911 calculate D2E/DX2 analytically ! ! A23 A(13,10,17) 109.3622 calculate D2E/DX2 analytically ! ! A24 A(13,10,19) 111.834 calculate D2E/DX2 analytically ! ! A25 A(16,10,17) 107.8591 calculate D2E/DX2 analytically ! ! A26 A(16,10,19) 114.6737 calculate D2E/DX2 analytically ! ! A27 A(17,10,19) 110.518 calculate D2E/DX2 analytically ! ! A28 A(9,15,14) 107.5875 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 97.1987 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 109.7938 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 117.7782 calculate D2E/DX2 analytically ! ! A32 A(3,19,4) 119.5313 calculate D2E/DX2 analytically ! ! A33 A(3,19,10) 123.7557 calculate D2E/DX2 analytically ! ! A34 A(4,19,10) 116.6926 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0145 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.8422 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8649 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0372 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0881 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.9349 calculate D2E/DX2 analytically ! ! D7 D(7,1,5,4) -179.7914 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,12) 0.0555 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 178.9226 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,19) 0.0376 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -1.2498 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,19) 179.8652 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,6) 35.2791 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,15) 158.0454 calculate D2E/DX2 analytically ! ! D15 D(2,3,9,18) -81.6926 calculate D2E/DX2 analytically ! ! D16 D(19,3,9,6) -145.8805 calculate D2E/DX2 analytically ! ! D17 D(19,3,9,15) -23.1142 calculate D2E/DX2 analytically ! ! D18 D(19,3,9,18) 97.1478 calculate D2E/DX2 analytically ! ! D19 D(2,3,19,4) -0.1331 calculate D2E/DX2 analytically ! ! D20 D(2,3,19,10) -178.4309 calculate D2E/DX2 analytically ! ! D21 D(9,3,19,4) -178.9586 calculate D2E/DX2 analytically ! ! D22 D(9,3,19,10) 2.7436 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) 179.6859 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.161 calculate D2E/DX2 analytically ! ! D25 D(19,4,5,1) -0.1866 calculate D2E/DX2 analytically ! ! D26 D(19,4,5,12) 179.9666 calculate D2E/DX2 analytically ! ! D27 D(5,4,19,3) 0.2096 calculate D2E/DX2 analytically ! ! D28 D(5,4,19,10) 178.6256 calculate D2E/DX2 analytically ! ! D29 D(11,4,19,3) -179.6627 calculate D2E/DX2 analytically ! ! D30 D(11,4,19,10) -1.2467 calculate D2E/DX2 analytically ! ! D31 D(3,9,15,14) -67.8414 calculate D2E/DX2 analytically ! ! D32 D(3,9,15,16) 45.618 calculate D2E/DX2 analytically ! ! D33 D(6,9,15,14) 56.191 calculate D2E/DX2 analytically ! ! D34 D(6,9,15,16) 169.6504 calculate D2E/DX2 analytically ! ! D35 D(18,9,15,14) 170.6582 calculate D2E/DX2 analytically ! ! D36 D(18,9,15,16) -75.8824 calculate D2E/DX2 analytically ! ! D37 D(13,10,16,15) 169.8206 calculate D2E/DX2 analytically ! ! D38 D(17,10,16,15) -74.9674 calculate D2E/DX2 analytically ! ! D39 D(19,10,16,15) 48.6238 calculate D2E/DX2 analytically ! ! D40 D(13,10,19,3) -129.212 calculate D2E/DX2 analytically ! ! D41 D(13,10,19,4) 52.4456 calculate D2E/DX2 analytically ! ! D42 D(16,10,19,3) -13.4643 calculate D2E/DX2 analytically ! ! D43 D(16,10,19,4) 168.1934 calculate D2E/DX2 analytically ! ! D44 D(17,10,19,3) 108.6949 calculate D2E/DX2 analytically ! ! D45 D(17,10,19,4) -69.6474 calculate D2E/DX2 analytically ! ! D46 D(9,15,16,10) -61.0415 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,10) 50.6214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460435 0.095971 0.119831 2 6 0 -0.197764 -0.272366 0.579692 3 6 0 0.892238 0.615118 0.484651 4 6 0 -0.583471 2.246700 -0.544418 5 6 0 -1.655685 1.362131 -0.444484 6 1 0 2.350917 -0.923665 0.851298 7 1 0 -2.293766 -0.600466 0.197352 8 1 0 -0.051752 -1.259543 1.015254 9 6 0 2.207706 0.162280 1.019386 10 6 0 1.791433 2.899778 -0.264405 11 1 0 -0.738265 3.229617 -0.989038 12 1 0 -2.640097 1.653195 -0.805777 13 1 0 1.509170 3.892569 0.147012 14 8 0 3.731918 0.678262 -1.099485 15 16 0 3.631958 1.053439 0.312132 16 8 0 2.994891 2.610300 0.445899 17 1 0 2.048142 3.006342 -1.341055 18 1 0 2.234787 0.311444 2.118572 19 6 0 0.694367 1.885522 -0.081487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.415767 2.785334 2.428736 0.000000 5 C 1.399906 2.417860 2.813047 1.393590 0.000000 6 H 4.012618 2.644567 2.151750 4.539810 4.791322 7 H 1.088795 2.155704 3.422106 3.403188 2.161223 8 H 2.150253 1.088831 2.164951 3.874151 3.402441 9 C 3.777413 2.483653 1.490456 3.818502 4.302132 10 C 4.310872 3.838216 2.566965 2.478928 3.778810 11 H 3.401597 3.875170 3.415539 1.089850 2.150745 12 H 2.161782 3.404747 3.901308 2.156448 1.088264 13 H 4.820109 4.521893 3.352057 2.750655 4.095032 14 O 5.365289 4.377868 3.252270 4.625006 5.470189 15 S 5.185189 4.061541 2.779919 4.464010 5.350413 16 O 5.126217 4.303569 2.898862 3.730631 4.896791 17 H 4.786915 4.413987 3.222928 2.852555 4.150374 18 H 4.206668 2.937055 2.136435 4.333511 4.775874 19 C 2.808236 2.426836 1.404845 1.406280 2.434841 6 7 8 9 10 6 H 0.000000 7 H 4.701615 0.000000 8 H 2.431566 2.475878 0.000000 9 C 1.108169 4.639048 2.669597 0.000000 10 C 4.022007 5.399424 4.725972 3.052098 0.000000 11 H 5.493600 4.300772 4.963975 4.703304 2.652029 12 H 5.856307 2.491024 4.301131 5.390291 4.635246 13 H 4.939703 5.886613 5.452942 3.894104 1.111112 14 O 2.877306 6.294903 4.747986 2.660653 3.065612 15 S 2.416755 6.153274 4.406130 1.822873 2.669999 16 O 3.614963 6.191986 4.958012 2.634644 1.427110 17 H 4.510326 5.850463 5.306554 3.699436 1.111948 18 H 1.773405 5.003045 2.985561 1.109592 3.546071 19 C 3.392016 3.897028 3.413351 2.543949 1.505234 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.604050 4.810303 0.000000 14 O 5.148219 6.452855 4.101967 0.000000 15 S 5.052489 6.399070 3.548824 1.464040 0.000000 16 O 4.047105 5.851139 1.985174 2.581509 1.687472 17 H 2.817416 4.908881 1.813899 2.883300 3.009207 18 H 5.197309 5.840943 4.151870 3.568172 2.401222 19 C 2.163950 3.420120 2.178154 3.423524 3.078431 16 17 18 19 16 O 0.000000 17 H 2.060676 0.000000 18 H 2.942844 4.389343 0.000000 19 C 2.468978 2.162280 3.113017 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 2.958284 -0.860112 0.128758 2 6 0 1.719083 -1.443537 -0.127130 3 6 0 0.559198 -0.652480 -0.244004 4 6 0 1.917700 1.319828 0.160018 5 6 0 3.059470 0.528729 0.272347 6 1 0 -0.770137 -2.332938 -0.046628 7 1 0 3.846460 -1.483404 0.218904 8 1 0 1.646519 -2.524556 -0.235228 9 6 0 -0.727492 -1.342905 -0.542668 10 6 0 -0.512612 1.678880 -0.171262 11 1 0 1.999660 2.400220 0.277533 12 1 0 4.025329 0.988132 0.473305 13 1 0 -0.330841 2.516363 -0.878475 14 8 0 -2.225241 -0.317865 1.402870 15 16 0 -2.201743 -0.385876 -0.059400 16 8 0 -1.707418 1.098122 -0.692609 17 1 0 -0.744510 2.090221 0.835441 18 1 0 -0.801182 -1.539329 -1.632247 19 6 0 0.662679 0.741140 -0.100108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489101 0.7369171 0.6156219 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 343.1235134280 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 structures\Exercise_3_endo_product_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) = -0.780081786515E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-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=3.79D-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=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-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=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-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 -- -1.16458 -1.10357 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158014 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847934 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606979 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019480 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844764 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.691596 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784113 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852892 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.092754 Mulliken charges: 1 1 C -0.119031 2 C -0.201294 3 C 0.103075 4 C -0.142166 5 C -0.158014 6 H 0.192904 7 H 0.145595 8 H 0.152066 9 C -0.606979 10 C -0.019480 11 H 0.147644 12 H 0.149182 13 H 0.155236 14 O -0.691596 15 S 1.215887 16 O -0.572227 17 H 0.147108 18 H 0.194845 19 C -0.092754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049228 3 C 0.103075 4 C 0.005478 5 C -0.008832 9 C -0.219230 10 C 0.282864 14 O -0.691596 15 S 1.215887 16 O -0.572227 19 C -0.092754 APT charges: 1 1 C -0.133479 2 C -0.242766 3 C 0.192384 4 C -0.124424 5 C -0.241841 6 H 0.217875 7 H 0.180702 8 H 0.178508 9 C -0.813884 10 C 0.083813 11 H 0.170479 12 H 0.188373 13 H 0.131761 14 O -0.775172 15 S 1.564294 16 O -0.781053 17 H 0.113397 18 H 0.200806 19 C -0.109758 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047222 2 C -0.064258 3 C 0.192384 4 C 0.046055 5 C -0.053468 9 C -0.395202 10 C 0.328971 14 O -0.775172 15 S 1.564294 16 O -0.781053 19 C -0.109758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4423 Y= -0.9271 Z= -2.6643 Tot= 3.1683 N-N= 3.431235134280D+02 E-N=-6.145780556229D+02 KE=-3.440770796283D+01 Exact polarizability: 119.842 -0.606 102.520 1.173 0.692 50.097 Approx polarizability: 87.922 0.830 93.836 2.990 0.627 44.301 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 --- -0.5272 -0.1112 -0.0857 1.0107 1.1635 2.8753 Low frequencies --- 28.0364 97.3020 141.4315 Diagonal vibrational polarizability: 183.3692885 48.6312831 58.5568188 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 -- 28.0357 97.3019 141.4314 Red. masses -- 4.1174 5.3545 2.9740 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6989 9.0410 11.4334 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 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 5 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 6 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 9 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 10 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 11 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 12 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 13 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 14 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 225.5646 254.8602 294.4344 Red. masses -- 3.1007 3.3825 7.3316 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3679 3.3196 19.5541 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 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 5 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 6 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 -0.06 -0.11 -0.17 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 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 11 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 12 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 13 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 14 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 17 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 7 8 9 A A A Frequencies -- 338.9993 393.0376 410.0856 Red. masses -- 5.8885 9.0079 2.4849 Frc consts -- 0.3987 0.8199 0.2462 IR Inten -- 20.3603 26.3204 12.1379 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 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 -0.01 0.15 5 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 0.03 0.00 -0.03 6 1 0.26 0.04 0.18 -0.07 0.24 0.19 0.06 0.08 0.18 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 -0.08 -0.09 -0.04 0.55 9 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 10 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 -0.01 -0.02 0.00 11 1 0.28 0.01 0.05 0.25 -0.03 -0.11 -0.06 -0.05 0.54 12 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 0.03 -0.01 -0.05 13 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 -0.12 0.14 0.17 14 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 -0.01 0.00 0.01 15 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 -0.01 0.00 0.01 16 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 -0.02 0.00 0.00 17 1 -0.04 0.27 -0.07 -0.09 -0.24 -0.01 0.05 -0.26 0.12 18 1 0.18 -0.19 0.08 0.12 0.14 0.10 -0.11 -0.19 0.05 19 6 0.01 0.21 0.03 0.12 0.04 0.00 0.05 0.03 -0.20 10 11 12 A A A Frequencies -- 437.0806 454.8354 568.7207 Red. masses -- 6.2521 2.6998 6.2564 Frc consts -- 0.7037 0.3291 1.1923 IR Inten -- 21.6884 1.4216 1.5895 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 -0.12 -0.18 0.00 -0.05 4 6 -0.07 -0.07 -0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 5 6 -0.10 -0.14 0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 6 1 0.08 0.04 -0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 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 6 0.16 0.11 0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 10 6 -0.21 0.03 -0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 11 1 0.05 -0.07 -0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 12 1 -0.15 -0.09 0.24 0.10 0.04 -0.56 0.14 0.14 0.13 13 1 -0.16 0.22 0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 14 8 -0.09 -0.07 0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 15 16 0.16 0.06 0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 -0.22 0.13 -0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 1 -0.28 -0.24 0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 18 1 0.19 0.27 0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 6 -0.11 0.05 -0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 13 14 15 A A A Frequencies -- 613.8572 639.2052 663.1327 Red. masses -- 6.2073 3.4249 5.8137 Frc consts -- 1.3781 0.8245 1.5063 IR Inten -- 36.0227 26.3729 68.1526 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 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 -0.02 -0.07 0.05 5 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 6 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 -0.17 -0.11 -0.20 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 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 10 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 11 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 12 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 13 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 14 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 18 1 0.05 0.06 0.02 0.11 0.34 0.00 0.12 0.21 -0.04 19 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 16 17 18 A A A Frequencies -- 747.0136 792.7585 828.0694 Red. masses -- 4.9328 1.2669 4.6030 Frc consts -- 1.6218 0.4691 1.8596 IR Inten -- 22.7617 47.7742 13.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -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 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 5 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 6 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 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 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 12 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 13 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 14 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 19 20 21 A A A Frequencies -- 854.8646 873.4608 897.5158 Red. masses -- 1.9681 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3171 16.6409 10.1590 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 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 5 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 6 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 7 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -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 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 11 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 12 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 13 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 14 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.01 19 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 943.8702 971.1857 984.4337 Red. masses -- 1.6088 1.7346 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2868 8.7466 0.4749 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 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 0.11 5 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.02 0.01 -0.15 6 1 -0.15 0.04 0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 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 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 -0.02 -0.01 0.05 11 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 0.08 0.05 -0.43 12 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 -0.09 -0.06 0.58 13 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 0.03 -0.12 -0.09 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 17 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 0.01 0.14 -0.03 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 0.06 -0.02 -0.01 19 6 0.02 0.01 -0.08 0.02 0.01 -0.12 0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1058.0270 1070.2355 1092.8854 Red. masses -- 2.3514 5.3019 1.7019 Frc consts -- 1.5509 3.5780 1.1977 IR Inten -- 96.2156 123.8974 39.5339 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 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 5 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 6 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 0.59 -0.01 0.02 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 6 0.00 -0.01 0.06 -0.06 0.00 0.03 0.01 0.01 -0.03 10 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 11 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 12 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 13 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 14 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 15 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.01 0.00 17 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 18 1 0.66 0.13 -0.05 0.14 0.10 -0.02 -0.71 -0.06 0.04 19 6 0.05 0.05 0.03 -0.12 -0.16 -0.03 0.03 0.05 0.00 28 29 30 A A A Frequencies -- 1114.6241 1151.5126 1155.3827 Red. masses -- 5.7574 1.2212 1.3544 Frc consts -- 4.2144 0.9541 1.0652 IR Inten -- 37.0748 4.8357 4.0777 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 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 5 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 6 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 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 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 10 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 11 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 12 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 13 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 14 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5001 1204.4497 1234.9951 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2292 39.4312 44.1084 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 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 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 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 12 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 13 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 14 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 19 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 34 35 36 A A A Frequencies -- 1242.7027 1245.3290 1275.7698 Red. masses -- 1.1665 1.2191 1.4384 Frc consts -- 1.0614 1.1140 1.3793 IR Inten -- 19.1062 4.0978 45.9244 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 0.06 -0.01 0.01 4 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 6 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 9 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 11 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 12 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 13 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 17 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 37 38 39 A A A Frequencies -- 1282.1389 1304.3067 1347.7537 Red. masses -- 2.0710 1.3131 4.2123 Frc consts -- 2.0058 1.3162 4.5081 IR Inten -- 32.6764 16.5596 1.8415 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 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 5 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 6 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 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 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 10 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 12 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 13 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 14 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 18 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 40 41 42 A A A Frequencies -- 1477.9040 1535.4647 1645.0331 Red. masses -- 4.6876 4.9084 10.4016 Frc consts -- 6.0324 6.8182 16.5844 IR Inten -- 18.4566 35.5819 0.9624 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 0.20 0.01 2 6 0.00 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 0.06 0.18 0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 5 6 0.17 -0.17 0.01 -0.04 -0.22 -0.03 0.26 -0.41 0.01 6 1 0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 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 -0.02 -0.04 -0.01 9 6 -0.08 0.00 -0.01 0.07 0.05 0.02 0.00 -0.03 0.00 10 6 0.07 -0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 11 1 -0.09 0.15 0.00 -0.48 0.09 -0.07 0.17 0.07 0.03 12 1 -0.17 0.52 0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 13 1 -0.07 -0.02 -0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.04 0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 18 1 0.03 -0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 6 -0.26 -0.05 -0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 43 44 45 A A A Frequencies -- 1647.5877 2647.8540 2663.4684 Red. masses -- 10.6806 1.0840 1.0861 Frc consts -- 17.0822 4.4779 4.5395 IR Inten -- 16.6774 51.2349 102.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 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 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 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 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 10 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 11 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 18 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 19 6 -0.27 -0.35 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5583 2732.0851 2747.7479 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7578 IR Inten -- 65.5838 102.8481 26.3532 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 6 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 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 0.35 0.04 9 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 12 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 13 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4812 2757.7663 2767.2950 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0304 205.8700 130.6674 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 5 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 6 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 7 1 -0.51 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 12 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 13 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.840252449.042232931.57412 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -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 0.02955 Rotational constants (GHZ): 2.14891 0.73692 0.61562 Zero-point vibrational energy 355785.0 (Joules/Mol) 85.03466 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 140.00 203.49 324.54 366.69 (Kelvin) 423.62 487.74 565.49 590.02 628.86 654.41 818.26 883.20 919.67 954.10 1074.78 1140.60 1191.41 1229.96 1256.71 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.69 1656.77 1662.34 1672.58 1732.93 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.11 2126.37 2209.19 2366.83 2370.51 3809.67 3832.13 3901.32 3930.86 3953.39 3960.20 3967.81 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 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 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136602D-45 -45.864544 -105.607015 Total V=0 0.292566D+17 16.466224 37.914882 Vib (Bot) 0.181530D-59 -59.741051 -137.558854 Vib (Bot) 1 0.738583D+01 0.868399 1.999563 Vib (Bot) 2 0.211027D+01 0.324338 0.746816 Vib (Bot) 3 0.143714D+01 0.157499 0.362655 Vib (Bot) 4 0.874860D+00 -0.058062 -0.133692 Vib (Bot) 5 0.764022D+00 -0.116894 -0.269159 Vib (Bot) 6 0.647914D+00 -0.188483 -0.433997 Vib (Bot) 7 0.548091D+00 -0.261148 -0.601315 Vib (Bot) 8 0.455783D+00 -0.341242 -0.785738 Vib (Bot) 9 0.431400D+00 -0.365120 -0.840720 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375548D+00 -0.425334 -0.979369 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239775D+00 -0.620195 -1.428052 Vib (V=0) 0.388791D+03 2.589716 5.963042 Vib (V=0) 1 0.790273D+01 0.897777 2.067209 Vib (V=0) 2 0.266870D+01 0.426299 0.981590 Vib (V=0) 3 0.202164D+01 0.305703 0.703907 Vib (V=0) 4 0.150766D+01 0.178304 0.410559 Vib (V=0) 5 0.141309D+01 0.150169 0.345777 Vib (V=0) 6 0.131841D+01 0.120050 0.276425 Vib (V=0) 7 0.124189D+01 0.094084 0.216636 Vib (V=0) 8 0.117656D+01 0.070615 0.162598 Vib (V=0) 9 0.116038D+01 0.064601 0.148750 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036047 -0.000040872 0.000031685 2 6 -0.000072220 -0.000012998 -0.000011331 3 6 0.000023694 0.000038544 -0.000016777 4 6 -0.000057027 0.000007096 -0.000008934 5 6 0.000020754 0.000055035 -0.000021073 6 1 0.000010941 0.000004435 -0.000004537 7 1 -0.000005920 0.000003269 -0.000005935 8 1 0.000011735 -0.000002598 -0.000004751 9 6 -0.000017701 -0.000012481 0.000024374 10 6 -0.000008968 0.000040680 -0.000013453 11 1 0.000006828 -0.000002477 0.000005267 12 1 -0.000003064 -0.000006556 0.000006372 13 1 -0.000001967 -0.000017444 0.000002339 14 8 -0.000004179 0.000013607 0.000040705 15 16 -0.000000336 0.000039265 -0.000029412 16 8 0.000033710 -0.000048740 -0.000019490 17 1 -0.000000423 -0.000015510 0.000010132 18 1 -0.000003838 0.000006897 -0.000006261 19 6 0.000031934 -0.000049153 0.000021079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072220 RMS 0.000024942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051298 RMS 0.000011922 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 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24996 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48193 0.49691 0.52486 0.53149 0.53978 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 69.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072733 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R7 2.65477 -0.00003 0.00000 -0.00019 -0.00019 2.65458 R8 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R9 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R10 2.65748 0.00003 0.00000 0.00020 0.00020 2.65769 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 R13 3.44473 0.00002 0.00000 0.00017 0.00017 3.44490 R14 2.09682 -0.00001 0.00000 -0.00003 -0.00003 2.09679 R15 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R16 2.69685 0.00001 0.00000 0.00006 0.00006 2.69690 R17 2.10128 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R18 2.84448 0.00000 0.00000 0.00003 0.00003 2.84451 R19 2.76663 -0.00004 0.00000 -0.00010 -0.00010 2.76654 R20 3.18886 -0.00005 0.00000 -0.00038 -0.00038 3.18848 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.05699 0.00001 0.00000 0.00008 0.00008 2.05707 A8 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A9 2.14557 -0.00001 0.00000 -0.00009 -0.00009 2.14548 A10 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A11 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A12 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A13 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A14 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A15 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A16 1.93625 0.00001 0.00000 0.00020 0.00020 1.93645 A17 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A18 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A19 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A20 1.85338 0.00000 0.00000 0.00013 0.00013 1.85352 A21 1.87503 0.00000 0.00000 0.00001 0.00001 1.87503 A22 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A23 1.90873 0.00001 0.00000 0.00024 0.00024 1.90897 A24 1.95187 0.00000 0.00000 -0.00004 -0.00004 1.95183 A25 1.88250 0.00000 0.00000 -0.00016 -0.00016 1.88234 A26 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.87776 -0.00001 0.00000 -0.00008 -0.00008 1.87767 A29 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A30 1.91626 0.00000 0.00000 0.00012 0.00012 1.91639 A31 2.05562 0.00001 0.00000 0.00041 0.00041 2.05603 A32 2.08621 0.00001 0.00000 0.00004 0.00004 2.08626 A33 2.15994 0.00001 0.00000 0.00012 0.00012 2.16006 A34 2.03667 -0.00001 0.00000 -0.00016 -0.00016 2.03651 D1 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00024 D2 -3.13884 0.00000 0.00000 0.00007 0.00007 -3.13877 D3 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D5 0.00154 0.00000 0.00000 0.00032 0.00032 0.00185 D6 3.14046 0.00000 0.00000 0.00032 0.00032 3.14078 D7 -3.13795 0.00000 0.00000 0.00033 0.00033 -3.13762 D8 0.00097 0.00000 0.00000 0.00034 0.00034 0.00131 D9 3.12279 -0.00001 0.00000 -0.00084 -0.00084 3.12195 D10 0.00066 -0.00001 0.00000 -0.00052 -0.00052 0.00014 D11 -0.02181 -0.00001 0.00000 -0.00088 -0.00088 -0.02270 D12 3.13924 -0.00001 0.00000 -0.00057 -0.00057 3.13867 D13 0.61574 0.00001 0.00000 -0.00077 -0.00077 0.61497 D14 2.75841 0.00000 0.00000 -0.00087 -0.00087 2.75754 D15 -1.42580 0.00000 0.00000 -0.00099 -0.00099 -1.42680 D16 -2.54610 0.00000 0.00000 -0.00110 -0.00110 -2.54719 D17 -0.40342 0.00000 0.00000 -0.00120 -0.00120 -0.40462 D18 1.69555 0.00000 0.00000 -0.00132 -0.00132 1.69423 D19 -0.00232 0.00001 0.00000 0.00068 0.00068 -0.00164 D20 -3.11421 0.00001 0.00000 0.00080 0.00080 -3.11340 D21 -3.12342 0.00001 0.00000 0.00102 0.00102 -3.12240 D22 0.04788 0.00001 0.00000 0.00114 0.00114 0.04902 D23 3.13611 0.00000 0.00000 -0.00015 -0.00015 3.13596 D24 -0.00281 0.00000 0.00000 -0.00016 -0.00016 -0.00297 D25 -0.00326 0.00000 0.00000 -0.00015 -0.00015 -0.00340 D26 3.14101 0.00000 0.00000 -0.00015 -0.00015 3.14086 D27 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D28 3.11760 0.00000 0.00000 -0.00047 -0.00047 3.11714 D29 -3.13571 0.00000 0.00000 -0.00035 -0.00035 -3.13606 D30 -0.02176 0.00000 0.00000 -0.00046 -0.00046 -0.02222 D31 -1.18406 0.00000 0.00000 0.00011 0.00011 -1.18395 D32 0.79618 0.00000 0.00000 0.00028 0.00028 0.79647 D33 0.98072 0.00000 0.00000 0.00019 0.00019 0.98091 D34 2.96096 0.00000 0.00000 0.00037 0.00037 2.96132 D35 2.97855 0.00000 0.00000 0.00028 0.00028 2.97883 D36 -1.32440 0.00000 0.00000 0.00045 0.00045 -1.32395 D37 2.96393 -0.00001 0.00000 -0.00105 -0.00105 2.96287 D38 -1.30843 0.00000 0.00000 -0.00085 -0.00085 -1.30928 D39 0.84864 -0.00001 0.00000 -0.00108 -0.00108 0.84757 D40 -2.25518 0.00000 0.00000 0.00010 0.00010 -2.25507 D41 0.91535 0.00000 0.00000 0.00022 0.00022 0.91557 D42 -0.23500 0.00000 0.00000 0.00016 0.00016 -0.23484 D43 2.93553 0.00000 0.00000 0.00028 0.00028 2.93580 D44 1.89708 -0.00001 0.00000 -0.00007 -0.00007 1.89702 D45 -1.21558 -0.00001 0.00000 0.00005 0.00005 -1.21553 D46 -1.06538 0.00001 0.00000 0.00083 0.00083 -1.06454 D47 0.88351 0.00001 0.00000 0.00084 0.00084 0.88435 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002651 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-9.225658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|CYP15|23-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.460434819,0.0959709095,0.1198314534|C,-0.1 977638537,-0.2723656137,0.5796915093|C,0.8922381327,0.6151184598,0.484 6513489|C,-0.5834706198,2.2467003008,-0.5444184818|C,-1.6556847902,1.3 621308035,-0.4444840627|H,2.3509168624,-0.9236651329,0.8512976454|H,-2 .2937658981,-0.60046593,0.1973518617|H,-0.0517522473,-1.259542782,1.01 52542384|C,2.2077056211,0.1622797929,1.0193857876|C,1.7914327406,2.899 7784069,-0.2644054304|H,-0.7382652247,3.2296173193,-0.9890382667|H,-2. 6400968658,1.6531953927,-0.8057774797|H,1.509169645,3.8925689972,0.147 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:28:49 2018.