Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08359 0.32508 0. C 0.31157 0.32508 0. C 0.96439 1.54828 -0.29185 C 0.31145 2.74134 -0.0012 C -1.08337 2.74126 -0.00168 C -1.74253 1.53844 -0.08606 H 2.06407 1.54836 -0.29122 H 0.86165 3.69348 -0.00126 H -1.63349 3.69354 -0.00263 H -2.84214 1.53863 -0.08624 C 1.08112 -1.00886 0.00184 C -1.85353 -1.00864 0.00063 H -1.31848 -1.93526 0.00107 H -2.92353 -1.00869 0.00063 H 2.15112 -1.00922 0.00184 H 0.54581 -1.93533 0.00312 S -0.99663 1.64302 -1.7429 O 0.74812 1.62302 -1.70343 O -1.53054 3.21634 -1.57412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3834 estimate D2E/DX2 ! ! R3 R(1,12) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4169 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3908 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(3,18) 1.43 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,8) 1.0997 estimate D2E/DX2 ! ! R11 R(5,6) 1.3742 estimate D2E/DX2 ! ! R12 R(5,9) 1.0998 estimate D2E/DX2 ! ! R13 R(6,10) 1.0996 estimate D2E/DX2 ! ! R14 R(6,17) 1.82 estimate D2E/DX2 ! ! R15 R(11,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.7453 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.4448 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,12) 121.4314 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.4351 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 121.1843 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7653 estimate D2E/DX2 ! ! A8 A(2,3,7) 117.4314 estimate D2E/DX2 ! ! A9 A(2,3,18) 100.2977 estimate D2E/DX2 ! ! A10 A(4,3,7) 117.9891 estimate D2E/DX2 ! ! A11 A(4,3,18) 95.19 estimate D2E/DX2 ! ! A12 A(7,3,18) 98.7314 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.9932 estimate D2E/DX2 ! ! A14 A(3,4,8) 120.5207 estimate D2E/DX2 ! ! A15 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.6688 estimate D2E/DX2 ! ! A17 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A18 A(6,5,9) 121.1928 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.3711 estimate D2E/DX2 ! ! A20 A(1,6,10) 118.455 estimate D2E/DX2 ! ! A21 A(1,6,17) 84.941 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.6553 estimate D2E/DX2 ! ! A23 A(5,6,17) 78.9901 estimate D2E/DX2 ! ! A24 A(10,6,17) 114.1846 estimate D2E/DX2 ! ! A25 A(2,11,15) 120.0 estimate D2E/DX2 ! ! A26 A(2,11,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A31 A(6,17,18) 112.8586 estimate D2E/DX2 ! ! A32 A(6,17,19) 80.2762 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.1541 estimate D2E/DX2 ! ! A34 A(3,18,17) 100.027 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.3625 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -176.0219 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 166.6074 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -8.3864 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9901 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 65.1671 estimate D2E/DX2 ! ! D8 D(12,1,6,5) 175.7042 estimate D2E/DX2 ! ! D9 D(12,1,6,10) 4.0807 estimate D2E/DX2 ! ! D10 D(12,1,6,17) -110.7423 estimate D2E/DX2 ! ! D11 D(2,1,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(2,1,12,14) 180.0 estimate D2E/DX2 ! ! D13 D(6,1,12,13) 175.8468 estimate D2E/DX2 ! ! D14 D(6,1,12,14) -4.1532 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 27.3238 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9627 estimate D2E/DX2 ! ! D17 D(1,2,3,18) -74.4837 estimate D2E/DX2 ! ! D18 D(11,2,3,4) -166.1866 estimate D2E/DX2 ! ! D19 D(11,2,3,7) -13.5476 estimate D2E/DX2 ! ! D20 D(11,2,3,18) 92.0059 estimate D2E/DX2 ! ! D21 D(1,2,11,15) 180.0 estimate D2E/DX2 ! ! D22 D(1,2,11,16) 0.0 estimate D2E/DX2 ! ! D23 D(3,2,11,15) 13.8498 estimate D2E/DX2 ! ! D24 D(3,2,11,16) -166.1502 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -27.4987 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 166.2885 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -179.9856 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 13.8016 estimate D2E/DX2 ! ! D29 D(18,3,4,5) 77.253 estimate D2E/DX2 ! ! D30 D(18,3,4,8) -88.9598 estimate D2E/DX2 ! ! D31 D(2,3,18,17) 60.4948 estimate D2E/DX2 ! ! D32 D(4,3,18,17) -60.0105 estimate D2E/DX2 ! ! D33 D(7,3,18,17) -179.3977 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 9.6989 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -166.2526 estimate D2E/DX2 ! ! D36 D(8,4,5,6) 175.9826 estimate D2E/DX2 ! ! D37 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 8.3819 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 179.9893 estimate D2E/DX2 ! ! D40 D(4,5,6,17) -68.3388 estimate D2E/DX2 ! ! D41 D(9,5,6,1) -175.7163 estimate D2E/DX2 ! ! D42 D(9,5,6,10) -4.1089 estimate D2E/DX2 ! ! D43 D(9,5,6,17) 107.563 estimate D2E/DX2 ! ! D44 D(1,6,17,18) -60.4011 estimate D2E/DX2 ! ! D45 D(1,6,17,19) -167.2007 estimate D2E/DX2 ! ! D46 D(5,6,17,18) 63.9871 estimate D2E/DX2 ! ! D47 D(5,6,17,19) -42.8124 estimate D2E/DX2 ! ! D48 D(10,6,17,18) -179.3872 estimate D2E/DX2 ! ! D49 D(10,6,17,19) 73.8132 estimate D2E/DX2 ! ! D50 D(6,17,18,3) -0.9264 estimate D2E/DX2 ! ! D51 D(19,17,18,3) 86.3448 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083591 0.325077 0.000000 2 6 0 0.311569 0.325077 0.000000 3 6 0 0.964391 1.548280 -0.291852 4 6 0 0.311453 2.741337 -0.001199 5 6 0 -1.083372 2.741259 -0.001678 6 6 0 -1.742535 1.538442 -0.086064 7 1 0 2.064071 1.548360 -0.291218 8 1 0 0.861653 3.693480 -0.001258 9 1 0 -1.633494 3.693540 -0.002631 10 1 0 -2.842139 1.538625 -0.086244 11 6 0 1.081121 -1.008859 0.001842 12 6 0 -1.853527 -1.008639 0.000630 13 1 0 -1.318482 -1.935260 0.001068 14 1 0 -2.923527 -1.008691 0.000630 15 1 0 2.151121 -1.009218 0.001842 16 1 0 0.545810 -1.935326 0.003121 17 16 0 -0.996632 1.643016 -1.742896 18 8 0 0.748121 1.623016 -1.703426 19 8 0 -1.530536 3.216345 -1.574117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.403255 1.416891 0.000000 4 C 2.790065 2.416260 1.390753 0.000000 5 C 2.416183 2.789946 2.387621 1.394825 0.000000 6 C 1.383426 2.387258 2.714755 2.381811 1.374185 7 H 3.389544 2.156964 1.099680 2.139855 3.378349 8 H 3.889745 3.413024 2.167229 1.099680 2.165606 9 H 3.413055 3.889707 3.381538 2.165528 1.099761 10 H 2.138370 3.380238 3.812091 3.376224 2.132308 11 C 2.542709 1.540000 2.576595 3.828364 4.329946 12 C 1.540000 2.542919 3.816287 4.330065 3.828169 13 H 2.272510 2.786789 4.175209 4.952500 4.682427 14 H 2.272510 3.499254 4.662570 4.952555 4.177116 15 H 3.499101 2.272510 2.834675 4.177446 4.952579 16 H 2.786464 2.272510 3.521041 4.682533 4.952242 17 S 2.186827 2.546771 2.441336 2.439448 2.060462 18 O 2.818062 2.185608 1.430000 2.083002 2.738755 19 O 3.322203 3.772349 3.263634 2.468324 1.702418 6 7 8 9 10 6 C 0.000000 7 H 3.812143 0.000000 8 H 3.381297 2.476172 0.000000 9 H 2.159467 4.284515 2.495147 0.000000 10 H 1.099604 4.910500 4.285871 2.472139 0.000000 11 C 3.803880 2.755258 4.707459 5.429707 4.678611 12 C 2.550972 4.687323 5.429745 4.707326 2.733762 13 H 3.500574 4.864433 6.036200 5.637609 3.794342 14 H 2.808940 5.612470 6.036390 4.875979 2.550096 15 H 4.653907 2.575785 4.876280 6.036495 5.606416 16 H 4.160714 3.811538 5.637662 6.036020 4.853300 17 S 1.820000 3.388840 3.269699 2.763832 2.482194 18 O 2.970922 1.931743 2.682739 3.584950 3.938574 19 O 2.252688 4.165237 2.902432 1.645565 2.597847 11 12 13 14 15 11 C 0.000000 12 C 2.934648 0.000000 13 H 2.572220 1.070000 0.000000 14 H 4.004648 1.070000 1.853294 0.000000 15 H 1.070000 4.004648 3.591058 5.074648 0.000000 16 H 1.070000 2.572075 1.864293 3.590955 1.853294 17 S 3.793891 3.287161 3.993628 3.712729 4.470661 18 O 3.153663 4.074062 4.453928 4.828114 3.435841 19 O 5.211213 4.520469 5.391216 4.719235 5.821823 16 17 18 19 16 H 0.000000 17 S 4.269922 0.000000 18 O 3.951585 1.745314 0.000000 19 O 5.773958 1.670000 2.783468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929339 0.823688 -0.362587 2 6 0 1.265886 -0.529696 -0.323133 3 6 0 0.205245 -1.467866 -0.372715 4 6 0 -0.977815 -1.107511 -1.008881 5 6 0 -1.314345 0.245547 -1.047844 6 6 0 -0.380458 1.169069 -0.643679 7 1 0 0.470620 -2.534611 -0.342248 8 1 0 -1.729110 -1.868955 -1.263940 9 1 0 -2.331446 0.551408 -1.333201 10 1 0 -0.645931 2.235696 -0.674654 11 6 0 2.690512 -0.957102 0.076075 12 6 0 1.982054 1.889570 -0.005815 13 1 0 2.971550 1.592177 0.272315 14 1 0 1.723992 2.927544 -0.036059 15 1 0 2.948956 -1.994977 0.106435 16 1 0 3.421904 -0.216190 0.323087 17 16 0 -0.765724 0.350373 0.935469 18 8 0 -0.315125 -1.335684 0.952669 19 8 0 -2.307558 0.499153 0.311361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8517525 1.1807891 0.9443105 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 362.9437253382 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) = 0.276023519264 A.U. after 26 cycles NFock= 25 Conv=0.47D-08 -V/T= 1.0080 ********************************************************************** 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 -- -1.29926 -1.11761 -1.05313 -0.97772 -0.95735 Alpha occ. eigenvalues -- -0.87898 -0.87268 -0.83846 -0.80381 -0.74426 Alpha occ. eigenvalues -- -0.64737 -0.63666 -0.62260 -0.59600 -0.56896 Alpha occ. eigenvalues -- -0.56011 -0.53886 -0.52034 -0.51583 -0.50596 Alpha occ. eigenvalues -- -0.50177 -0.46635 -0.45314 -0.41380 -0.40571 Alpha occ. eigenvalues -- -0.38948 -0.35745 -0.32212 -0.29629 Alpha virt. eigenvalues -- -0.05442 -0.04723 -0.02423 0.00361 0.02914 Alpha virt. eigenvalues -- 0.04916 0.10806 0.11081 0.12030 0.12730 Alpha virt. eigenvalues -- 0.13180 0.14185 0.14482 0.14749 0.14755 Alpha virt. eigenvalues -- 0.15264 0.15929 0.16355 0.17098 0.18846 Alpha virt. eigenvalues -- 0.19354 0.19837 0.20735 0.20930 0.21279 Alpha virt. eigenvalues -- 0.21917 0.22233 0.25183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.831727 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.547976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.934003 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.347029 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.800634 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.784295 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.789635 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.224442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.307290 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847867 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851628 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853590 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.889566 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.488859 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675082 Mulliken charges: 1 1 C -0.024084 2 C -0.110414 3 C 0.168273 4 C -0.547976 5 C 0.065997 6 C -0.347029 7 H 0.159391 8 H 0.199366 9 H 0.215705 10 H 0.210365 11 C -0.224442 12 C -0.307290 13 H 0.152133 14 H 0.148729 15 H 0.148372 16 H 0.146410 17 S 1.110434 18 O -0.488859 19 O -0.675082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024084 2 C -0.110414 3 C 0.327664 4 C -0.348610 5 C 0.281701 6 C -0.136664 11 C 0.070340 12 C -0.006427 17 S 1.110434 18 O -0.488859 19 O -0.675082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5171 Y= 1.1703 Z= 1.2681 Tot= 3.9176 N-N= 3.629437253382D+02 E-N=-6.530226203616D+02 KE=-3.458863140247D+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 -0.080511948 -0.229388348 0.057851130 2 6 0.094145381 -0.209097026 0.031417123 3 6 0.092424928 0.003051730 0.005870061 4 6 -0.019746043 0.092325386 0.070095641 5 6 0.054711620 0.142317418 0.090488144 6 6 -0.094520314 -0.052777757 0.000303726 7 1 0.014569273 -0.000726826 0.013264133 8 1 -0.003381054 -0.006419080 0.004691277 9 1 -0.006556394 0.020215248 0.048293242 10 1 -0.009612869 -0.000012426 0.009460677 11 6 -0.065107897 0.124027243 0.001947576 12 6 0.062078191 0.118452007 0.000298406 13 1 -0.001525488 0.003149922 -0.000148612 14 1 0.004013856 0.000748812 0.000859924 15 1 -0.002967891 0.001336126 -0.000500667 16 1 0.001021288 0.002330695 0.002304116 17 16 -0.014141564 0.048149016 -0.169678277 18 8 -0.045012295 -0.011004109 -0.078225716 19 8 0.020119220 -0.046678031 -0.088591902 ------------------------------------------------------------------- Cartesian Forces: Max 0.229388348 RMS 0.069153791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.218616358 RMS 0.048746106 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01132 Eigenvalues --- 0.01714 0.01835 0.02239 0.02341 0.02414 Eigenvalues --- 0.02864 0.04295 0.04650 0.04905 0.06567 Eigenvalues --- 0.08345 0.10429 0.12333 0.13410 0.15403 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16255 0.17143 0.18748 0.22009 0.24013 Eigenvalues --- 0.24290 0.24928 0.27827 0.28519 0.28519 Eigenvalues --- 0.33709 0.33718 0.33718 0.33726 0.37063 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39041 Eigenvalues --- 0.39757 0.39840 0.43799 0.43928 0.46902 Eigenvalues --- 0.48495 RFO step: Lambda=-3.87806889D-01 EMin= 2.36824130D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.06837941 RMS(Int)= 0.00271845 Iteration 2 RMS(Cart)= 0.00313772 RMS(Int)= 0.00046323 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00046320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03666 0.00000 0.02117 0.02106 2.65753 R2 2.61430 0.10457 0.00000 0.05577 0.05551 2.66980 R3 2.91018 -0.13824 0.00000 -0.09102 -0.09102 2.81915 R4 2.67754 0.08238 0.00000 0.04420 0.04435 2.72189 R5 2.91018 -0.14411 0.00000 -0.09489 -0.09489 2.81529 R6 2.62814 0.11924 0.00000 0.06143 0.06086 2.68900 R7 2.07809 0.01458 0.00000 0.00891 0.00891 2.08700 R8 2.70231 0.11673 0.00000 0.06866 0.06885 2.77116 R9 2.63584 0.00823 0.00000 0.00528 0.00483 2.64067 R10 2.07809 -0.00725 0.00000 -0.00443 -0.00443 2.07366 R11 2.59683 0.16177 0.00000 0.08187 0.08205 2.67888 R12 2.07825 0.02074 0.00000 0.01268 0.01268 2.09093 R13 2.07795 0.00961 0.00000 0.00587 0.00587 2.08382 R14 3.43930 0.21862 0.00000 0.14613 0.14623 3.58554 R15 2.02201 -0.00297 0.00000 -0.00173 -0.00173 2.02028 R16 2.02201 -0.00253 0.00000 -0.00147 -0.00147 2.02053 R17 2.02201 -0.00349 0.00000 -0.00203 -0.00203 2.01997 R18 2.02201 -0.00401 0.00000 -0.00234 -0.00234 2.01967 R19 3.29817 0.02163 0.00000 0.01004 0.01061 3.30878 R20 3.15584 -0.05936 0.00000 -0.03349 -0.03349 3.12235 A1 2.06725 -0.01005 0.00000 -0.00563 -0.00616 2.06109 A2 2.09435 0.01345 0.00000 0.00850 0.00877 2.10311 A3 2.11938 -0.00343 0.00000 -0.00296 -0.00270 2.11668 A4 2.04963 -0.00796 0.00000 -0.00880 -0.00903 2.04059 A5 2.09406 0.00959 0.00000 0.00852 0.00855 2.10261 A6 2.11507 -0.00180 0.00000 -0.00003 0.00015 2.11521 A7 2.07284 0.01553 0.00000 0.00617 0.00635 2.07919 A8 2.04957 -0.01278 0.00000 -0.00885 -0.00902 2.04054 A9 1.75052 -0.05346 0.00000 -0.03666 -0.03683 1.71370 A10 2.05930 -0.01430 0.00000 -0.01020 -0.01057 2.04873 A11 1.66138 0.06070 0.00000 0.05219 0.05204 1.71342 A12 1.72319 0.01777 0.00000 0.01209 0.01215 1.73534 A13 2.05937 0.00055 0.00000 0.00114 0.00055 2.05992 A14 2.10348 0.00662 0.00000 0.00408 0.00431 2.10780 A15 2.09483 -0.00842 0.00000 -0.00605 -0.00573 2.08910 A16 2.07116 -0.02561 0.00000 -0.01728 -0.01708 2.05409 A17 2.09459 0.00592 0.00000 0.00300 0.00287 2.09747 A18 2.11521 0.01931 0.00000 0.01411 0.01402 2.12923 A19 2.13578 0.00985 0.00000 0.00576 0.00522 2.14100 A20 2.06743 -0.01157 0.00000 -0.01183 -0.01201 2.05542 A21 1.48250 -0.01406 0.00000 -0.00911 -0.00979 1.47271 A22 2.07093 -0.00547 0.00000 -0.00117 -0.00188 2.06905 A23 1.37864 0.08580 0.00000 0.07449 0.07474 1.45337 A24 1.99290 -0.02105 0.00000 -0.01534 -0.01544 1.97746 A25 2.09440 -0.00161 0.00000 -0.00130 -0.00130 2.09309 A26 2.09440 0.00052 0.00000 0.00042 0.00042 2.09482 A27 2.09440 0.00109 0.00000 0.00088 0.00088 2.09528 A28 2.09440 0.00016 0.00000 0.00013 0.00013 2.09453 A29 2.09440 -0.00084 0.00000 -0.00068 -0.00068 2.09372 A30 2.09440 0.00068 0.00000 0.00055 0.00055 2.09494 A31 1.96975 -0.07135 0.00000 -0.05842 -0.05838 1.91137 A32 1.40108 0.13195 0.00000 0.10731 0.10750 1.50859 A33 1.90510 -0.03220 0.00000 -0.01885 -0.01576 1.88934 A34 1.74580 0.06030 0.00000 0.04653 0.04698 1.79278 D1 -0.16341 0.00523 0.00000 0.00401 0.00423 -0.15918 D2 -3.07216 0.00634 0.00000 0.00554 0.00585 -3.06631 D3 2.90785 0.00466 0.00000 0.00258 0.00262 2.91047 D4 -0.00091 0.00578 0.00000 0.00411 0.00424 0.00333 D5 -0.14637 -0.04793 0.00000 -0.04756 -0.04766 -0.19403 D6 3.14142 0.01029 0.00000 0.01070 0.01042 -3.13135 D7 1.13738 0.04403 0.00000 0.03519 0.03501 1.17239 D8 3.06662 -0.04807 0.00000 -0.04660 -0.04652 3.02009 D9 0.07122 0.01015 0.00000 0.01167 0.01156 0.08278 D10 -1.93282 0.04389 0.00000 0.03616 0.03616 -1.89666 D11 0.00000 0.00028 0.00000 0.00063 0.00075 0.00075 D12 3.14159 -0.00034 0.00000 -0.00007 0.00004 -3.14156 D13 3.06911 -0.00054 0.00000 -0.00093 -0.00104 3.06807 D14 -0.07249 -0.00116 0.00000 -0.00164 -0.00175 -0.07423 D15 0.47689 0.03287 0.00000 0.03300 0.03313 0.51001 D16 3.14094 0.00349 0.00000 0.00188 0.00198 -3.14026 D17 -1.29999 -0.01139 0.00000 -0.00848 -0.00787 -1.30786 D18 -2.90050 0.03333 0.00000 0.03263 0.03266 -2.86784 D19 -0.23645 0.00395 0.00000 0.00151 0.00152 -0.23493 D20 1.60581 -0.01093 0.00000 -0.00885 -0.00834 1.59747 D21 3.14159 -0.00139 0.00000 -0.00185 -0.00193 3.13966 D22 0.00000 -0.00298 0.00000 -0.00365 -0.00373 -0.00373 D23 0.24172 0.00052 0.00000 0.00086 0.00094 0.24266 D24 -2.89987 -0.00106 0.00000 -0.00094 -0.00086 -2.90073 D25 -0.47994 -0.02736 0.00000 -0.02813 -0.02816 -0.50810 D26 2.90228 -0.02037 0.00000 -0.02340 -0.02332 2.87896 D27 -3.14134 0.00171 0.00000 0.00276 0.00268 -3.13866 D28 0.24088 0.00869 0.00000 0.00749 0.00752 0.24840 D29 1.34832 -0.05005 0.00000 -0.03850 -0.03839 1.30993 D30 -1.55264 -0.04306 0.00000 -0.03377 -0.03355 -1.58619 D31 1.05583 0.02596 0.00000 0.01722 0.01723 1.07307 D32 -1.04738 0.00514 0.00000 0.00480 0.00573 -1.04165 D33 -3.13108 0.00267 0.00000 0.00112 0.00095 -3.13013 D34 0.16928 -0.02090 0.00000 -0.01809 -0.01788 0.15139 D35 -2.90165 -0.01580 0.00000 -0.01588 -0.01564 -2.91730 D36 3.07148 -0.02571 0.00000 -0.02136 -0.02124 3.05023 D37 0.00054 -0.02061 0.00000 -0.01915 -0.01900 -0.01846 D38 0.14629 0.05465 0.00000 0.05435 0.05426 0.20055 D39 3.14141 -0.00417 0.00000 -0.00488 -0.00506 3.13635 D40 -1.19274 0.01562 0.00000 0.01567 0.01650 -1.17624 D41 -3.06683 0.04890 0.00000 0.05162 0.05148 -3.01535 D42 -0.07171 -0.00992 0.00000 -0.00761 -0.00784 -0.07956 D43 1.87733 0.00987 0.00000 0.01295 0.01372 1.89104 D44 -1.05420 -0.01435 0.00000 -0.01325 -0.01383 -1.06803 D45 -2.91820 -0.03434 0.00000 -0.03750 -0.03669 -2.95490 D46 1.11679 -0.02050 0.00000 -0.02244 -0.02231 1.09448 D47 -0.74722 -0.04049 0.00000 -0.04668 -0.04517 -0.79239 D48 -3.13090 0.00807 0.00000 0.00632 0.00583 -3.12507 D49 1.28828 -0.01191 0.00000 -0.01792 -0.01704 1.27125 D50 -0.01617 -0.01151 0.00000 -0.00429 -0.00363 -0.01980 D51 1.50700 0.10163 0.00000 0.09058 0.09142 1.59842 Item Value Threshold Converged? Maximum Force 0.218616 0.000450 NO RMS Force 0.048746 0.000300 NO Maximum Displacement 0.536171 0.001800 NO RMS Displacement 0.068867 0.001200 NO Predicted change in Energy=-1.577628D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086245 0.291637 0.009943 2 6 0 0.320051 0.292107 0.004458 3 6 0 0.970567 1.544069 -0.285475 4 6 0 0.317800 2.760239 0.060403 5 6 0 -1.079433 2.774281 0.075173 6 6 0 -1.752247 1.535022 -0.070286 7 1 0 2.074948 1.544088 -0.291048 8 1 0 0.871248 3.707499 0.083605 9 1 0 -1.625455 3.735204 0.127741 10 1 0 -2.854845 1.529098 -0.055595 11 6 0 1.075897 -0.991623 -0.009760 12 6 0 -1.842985 -0.994011 0.005897 13 1 0 -1.316445 -1.924232 -0.000532 14 1 0 -2.911695 -0.984329 0.010088 15 1 0 2.144913 -0.981075 -0.015627 16 1 0 0.549606 -1.922345 -0.012425 17 16 0 -1.025351 1.600227 -1.821695 18 8 0 0.723065 1.578303 -1.730468 19 8 0 -1.521918 3.175705 -1.857847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406307 0.000000 3 C 2.426176 1.440361 0.000000 4 C 2.840402 2.468767 1.422957 0.000000 5 C 2.483510 2.850393 2.417848 1.397382 0.000000 6 C 1.412799 2.417611 2.731318 2.409010 1.417604 7 H 3.413556 2.175877 1.104395 2.165665 3.405526 8 H 3.937679 3.460489 2.196933 1.097335 2.162435 9 H 3.487518 3.956654 3.422156 2.175163 1.106471 10 H 2.159526 3.407891 3.832342 3.405120 2.172480 11 C 2.514359 1.489788 2.552811 3.828328 4.339895 12 C 1.491832 2.516511 3.800371 4.332015 3.845496 13 H 2.227819 2.755050 4.164219 4.961727 4.705096 14 H 2.227186 3.474695 4.642425 4.945094 4.181933 15 H 3.472870 2.225200 2.797902 4.164319 4.950490 16 H 2.752857 2.226382 3.502540 4.688883 4.971894 17 S 2.251892 2.618419 2.519289 2.586886 2.231465 18 O 2.821018 2.196972 1.466436 2.183674 2.817747 19 O 3.463568 3.895660 3.368542 2.690141 2.023240 6 7 8 9 10 6 C 0.000000 7 H 3.833567 0.000000 8 H 3.409702 2.503917 0.000000 9 H 2.212712 4.320805 2.497248 0.000000 10 H 1.102712 4.935435 4.318400 2.532176 0.000000 11 C 3.792887 2.739901 4.704502 5.446017 4.669783 12 C 2.531806 4.677641 5.429300 4.735783 2.719140 13 H 3.487294 4.859546 6.042307 5.669317 3.780899 14 H 2.774510 5.599123 6.027380 4.893081 2.514928 15 H 4.639136 2.541103 4.859505 6.039828 5.594654 16 H 4.153944 3.797428 5.639841 6.062870 4.848155 17 S 1.897383 3.458017 3.415824 2.952720 2.543859 18 O 2.980813 1.975016 2.801123 3.690625 3.950830 19 O 2.437266 4.249056 3.127185 2.065507 2.781388 11 12 13 14 15 11 C 0.000000 12 C 2.918925 0.000000 13 H 2.567712 1.068923 0.000000 14 H 3.987648 1.068762 1.851581 0.000000 15 H 1.069084 3.987978 3.587586 5.056675 0.000000 16 H 1.069221 2.566443 1.866090 3.586222 1.852297 17 S 3.796846 3.276995 3.977836 3.686957 4.469404 18 O 3.112851 4.026957 4.406816 4.775782 3.393044 19 O 5.246969 4.578554 5.431500 4.767236 5.841083 16 17 18 19 16 H 0.000000 17 S 4.261744 0.000000 18 O 3.903370 1.750931 0.000000 19 O 5.804042 1.652276 2.758236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964048 0.823592 -0.390644 2 6 0 1.312669 -0.534812 -0.286244 3 6 0 0.237033 -1.490715 -0.348677 4 6 0 -0.931109 -1.171167 -1.095763 5 6 0 -1.287845 0.174835 -1.212782 6 6 0 -0.366218 1.143879 -0.742509 7 1 0 0.510732 -2.557410 -0.265383 8 1 0 -1.653457 -1.950740 -1.368940 9 1 0 -2.287723 0.453951 -1.595687 10 1 0 -0.631199 2.210489 -0.832524 11 6 0 2.672623 -0.932530 0.173987 12 6 0 1.951669 1.887366 -0.046326 13 1 0 2.933062 1.619656 0.281997 14 1 0 1.677547 2.917081 -0.128761 15 1 0 2.927764 -1.967800 0.251836 16 1 0 3.393048 -0.183228 0.424520 17 16 0 -0.794971 0.404413 0.951428 18 8 0 -0.310113 -1.277482 0.995048 19 8 0 -2.373320 0.475570 0.467933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647456 1.1356359 0.9397602 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 358.7962609257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.016299 0.006614 -0.004996 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145243035426 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0042 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 -0.080157809 -0.172276127 0.046266229 2 6 0.086817110 -0.163943011 0.022776020 3 6 0.058682993 0.005591997 -0.017468886 4 6 -0.046801832 0.059917713 0.042147557 5 6 0.059527535 0.066440379 0.063391380 6 6 -0.043359295 -0.010662277 -0.021586223 7 1 0.008274840 -0.000067196 0.010131516 8 1 -0.001144576 -0.006193598 0.003284081 9 1 0.000329926 -0.004708366 0.009706571 10 1 -0.002576610 0.001630632 0.006246476 11 6 -0.056839415 0.109362253 0.004157988 12 6 0.055139218 0.104885564 0.001071824 13 1 -0.002124099 0.000069168 -0.000054860 14 1 0.001510418 -0.001374264 0.000717055 15 1 -0.000594862 -0.000906435 -0.000716944 16 1 0.001603605 -0.000683338 0.002174676 17 16 -0.025921902 0.093383668 -0.102172698 18 8 -0.039529156 -0.001937491 -0.032708883 19 8 0.027163910 -0.078529270 -0.037362879 ------------------------------------------------------------------- Cartesian Forces: Max 0.172276127 RMS 0.052877794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.121245445 RMS 0.029694610 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.31D-01 DEPred=-1.58D-01 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0561D+00 Trust test= 8.29D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12984789 RMS(Int)= 0.01271967 Iteration 2 RMS(Cart)= 0.01491880 RMS(Int)= 0.00263317 Iteration 3 RMS(Cart)= 0.00015428 RMS(Int)= 0.00263146 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00263146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 0.03465 0.04213 0.00000 0.04157 2.69910 R2 2.66980 0.06487 0.11101 0.00000 0.10955 2.77936 R3 2.81915 -0.11693 -0.18205 0.00000 -0.18205 2.63711 R4 2.72189 0.05753 0.08870 0.00000 0.08966 2.81154 R5 2.81529 -0.12125 -0.18978 0.00000 -0.18978 2.62551 R6 2.68900 0.06694 0.12171 0.00000 0.11903 2.80803 R7 2.08700 0.00822 0.01782 0.00000 0.01782 2.10482 R8 2.77116 0.05996 0.13771 0.00000 0.13924 2.91040 R9 2.64067 -0.02893 0.00966 0.00000 0.00757 2.64824 R10 2.07366 -0.00585 -0.00886 0.00000 -0.00886 2.06480 R11 2.67888 0.07418 0.16410 0.00000 0.16512 2.84400 R12 2.09093 -0.00379 0.02536 0.00000 0.02536 2.11629 R13 2.08382 0.00265 0.01175 0.00000 0.01175 2.09557 R14 3.58554 0.11257 0.29247 0.00000 0.29231 3.87784 R15 2.02028 -0.00060 -0.00346 0.00000 -0.00346 2.01682 R16 2.02053 -0.00020 -0.00295 0.00000 -0.00295 2.01759 R17 2.01997 -0.00111 -0.00407 0.00000 -0.00407 2.01590 R18 2.01967 -0.00152 -0.00468 0.00000 -0.00468 2.01499 R19 3.30878 0.00576 0.02123 0.00000 0.02399 3.33277 R20 3.12235 -0.08223 -0.06699 0.00000 -0.06699 3.05536 A1 2.06109 -0.01354 -0.01232 0.00000 -0.01538 2.04572 A2 2.10311 0.01503 0.01753 0.00000 0.01902 2.12213 A3 2.11668 -0.00167 -0.00540 0.00000 -0.00391 2.11277 A4 2.04059 -0.01174 -0.01807 0.00000 -0.01935 2.02124 A5 2.10261 0.01211 0.01710 0.00000 0.01727 2.11988 A6 2.11521 -0.00062 0.00030 0.00000 0.00128 2.11649 A7 2.07919 0.00910 0.01269 0.00000 0.01333 2.09252 A8 2.04054 -0.01075 -0.01805 0.00000 -0.01887 2.02168 A9 1.71370 -0.01440 -0.07366 0.00000 -0.07402 1.63967 A10 2.04873 -0.00622 -0.02114 0.00000 -0.02318 2.02555 A11 1.71342 0.01674 0.10408 0.00000 0.10290 1.81631 A12 1.73534 0.01352 0.02430 0.00000 0.02424 1.75958 A13 2.05992 -0.00171 0.00109 0.00000 -0.00213 2.05779 A14 2.10780 0.00224 0.00863 0.00000 0.00982 2.11762 A15 2.08910 -0.00154 -0.01146 0.00000 -0.00968 2.07942 A16 2.05409 -0.00057 -0.03415 0.00000 -0.03348 2.02061 A17 2.09747 0.00167 0.00575 0.00000 0.00525 2.10272 A18 2.12923 -0.00157 0.02804 0.00000 0.02781 2.15705 A19 2.14100 0.00534 0.01044 0.00000 0.00760 2.14860 A20 2.05542 -0.00833 -0.02402 0.00000 -0.02518 2.03024 A21 1.47271 0.01206 -0.01959 0.00000 -0.02397 1.44873 A22 2.06905 -0.00304 -0.00375 0.00000 -0.00815 2.06090 A23 1.45337 0.03275 0.14947 0.00000 0.15020 1.60357 A24 1.97746 -0.01510 -0.03088 0.00000 -0.03084 1.94661 A25 2.09309 0.00007 -0.00261 0.00000 -0.00261 2.09048 A26 2.09482 0.00169 0.00084 0.00000 0.00084 2.09566 A27 2.09528 -0.00176 0.00176 0.00000 0.00176 2.09703 A28 2.09453 0.00153 0.00026 0.00000 0.00026 2.09479 A29 2.09372 0.00060 -0.00135 0.00000 -0.00136 2.09236 A30 2.09494 -0.00214 0.00109 0.00000 0.00109 2.09603 A31 1.91137 -0.04365 -0.11676 0.00000 -0.11524 1.79613 A32 1.50859 0.06562 0.21500 0.00000 0.21533 1.72392 A33 1.88934 -0.01383 -0.03152 0.00000 -0.01395 1.87539 A34 1.79278 0.03889 0.09397 0.00000 0.09538 1.88816 D1 -0.15918 0.00552 0.00845 0.00000 0.00970 -0.14948 D2 -3.06631 0.00683 0.01170 0.00000 0.01346 -3.05286 D3 2.91047 0.00261 0.00524 0.00000 0.00533 2.91579 D4 0.00333 0.00392 0.00848 0.00000 0.00908 0.01242 D5 -0.19403 -0.02969 -0.09533 0.00000 -0.09561 -0.28964 D6 -3.13135 0.00509 0.02084 0.00000 0.01910 -3.11224 D7 1.17239 0.01686 0.07003 0.00000 0.06818 1.24057 D8 3.02009 -0.02747 -0.09304 0.00000 -0.09226 2.92784 D9 0.08278 0.00731 0.02312 0.00000 0.02245 0.10523 D10 -1.89666 0.01907 0.07231 0.00000 0.07153 -1.82514 D11 0.00075 0.00168 0.00149 0.00000 0.00219 0.00293 D12 -3.14156 0.00109 0.00007 0.00000 0.00077 -3.14079 D13 3.06807 -0.00179 -0.00208 0.00000 -0.00278 3.06529 D14 -0.07423 -0.00237 -0.00349 0.00000 -0.00419 -0.07843 D15 0.51001 0.01886 0.06625 0.00000 0.06704 0.57706 D16 -3.14026 0.00081 0.00396 0.00000 0.00445 -3.13581 D17 -1.30786 0.00527 -0.01574 0.00000 -0.01232 -1.32018 D18 -2.86784 0.01934 0.06532 0.00000 0.06559 -2.80225 D19 -0.23493 0.00129 0.00304 0.00000 0.00300 -0.23193 D20 1.59747 0.00575 -0.01667 0.00000 -0.01378 1.58369 D21 3.13966 -0.00201 -0.00386 0.00000 -0.00428 3.13539 D22 -0.00373 -0.00330 -0.00745 0.00000 -0.00787 -0.01160 D23 0.24266 0.00076 0.00187 0.00000 0.00229 0.24495 D24 -2.90073 -0.00053 -0.00172 0.00000 -0.00130 -2.90203 D25 -0.50810 -0.01916 -0.05632 0.00000 -0.05662 -0.56472 D26 2.87896 -0.01433 -0.04664 0.00000 -0.04623 2.83273 D27 -3.13866 0.00024 0.00536 0.00000 0.00484 -3.13382 D28 0.24840 0.00507 0.01503 0.00000 0.01523 0.26363 D29 1.30993 -0.02331 -0.07678 0.00000 -0.07601 1.23392 D30 -1.58619 -0.01848 -0.06710 0.00000 -0.06562 -1.65182 D31 1.07307 0.01839 0.03447 0.00000 0.03438 1.10745 D32 -1.04165 0.00830 0.01146 0.00000 0.01700 -1.02465 D33 -3.13013 0.00673 0.00191 0.00000 0.00079 -3.12934 D34 0.15139 -0.01010 -0.03577 0.00000 -0.03441 0.11698 D35 -2.91730 -0.00287 -0.03129 0.00000 -0.02960 -2.94689 D36 3.05023 -0.01433 -0.04249 0.00000 -0.04176 3.00848 D37 -0.01846 -0.00709 -0.03800 0.00000 -0.03694 -0.05540 D38 0.20055 0.03358 0.10852 0.00000 0.10791 0.30847 D39 3.13635 -0.00204 -0.01011 0.00000 -0.01053 3.12582 D40 -1.17624 -0.00189 0.03300 0.00000 0.03828 -1.13795 D41 -3.01535 0.02635 0.10295 0.00000 0.10182 -2.91353 D42 -0.07956 -0.00927 -0.01569 0.00000 -0.01663 -0.09618 D43 1.89104 -0.00912 0.02743 0.00000 0.03219 1.92323 D44 -1.06803 -0.00654 -0.02766 0.00000 -0.03067 -1.09870 D45 -2.95490 -0.01279 -0.07339 0.00000 -0.06866 -3.02355 D46 1.09448 -0.01005 -0.04462 0.00000 -0.04414 1.05034 D47 -0.79239 -0.01630 -0.09035 0.00000 -0.08213 -0.87452 D48 -3.12507 -0.00091 0.01166 0.00000 0.00899 -3.11608 D49 1.27125 -0.00716 -0.03407 0.00000 -0.02900 1.24225 D50 -0.01980 -0.00687 -0.00727 0.00000 -0.00341 -0.02321 D51 1.59842 0.04611 0.18285 0.00000 0.18751 1.78593 Item Value Threshold Converged? Maximum Force 0.121245 0.000450 NO RMS Force 0.029695 0.000300 NO Maximum Displacement 1.047723 0.001800 NO RMS Displacement 0.139872 0.001200 NO Predicted change in Energy=-4.485494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091995 0.232318 0.025275 2 6 0 0.336222 0.232745 0.009530 3 6 0 0.980504 1.543888 -0.272199 4 6 0 0.335637 2.800375 0.189772 5 6 0 -1.064397 2.840109 0.236802 6 6 0 -1.765703 1.537993 -0.041829 7 1 0 2.094182 1.543513 -0.290251 8 1 0 0.897073 3.735239 0.258272 9 1 0 -1.600044 3.810577 0.396262 10 1 0 -2.873715 1.522383 0.000473 11 6 0 1.061235 -0.951572 -0.036060 12 6 0 -1.822840 -0.956403 0.010375 13 1 0 -1.315568 -1.894610 -0.010632 14 1 0 -2.888598 -0.924981 0.021990 15 1 0 2.127884 -0.919722 -0.052571 16 1 0 0.552479 -1.890129 -0.049513 17 16 0 -1.085385 1.508082 -1.977610 18 8 0 0.666999 1.494390 -1.779260 19 8 0 -1.512495 3.005672 -2.412278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428304 0.000000 3 C 2.470619 1.487805 0.000000 4 C 2.942806 2.573948 1.485944 0.000000 5 C 2.616501 2.968456 2.474043 1.401387 0.000000 6 C 1.470773 2.474752 2.755858 2.462290 1.504982 7 H 3.459843 2.213234 1.113825 2.214182 3.454788 8 H 4.034989 3.555825 2.256187 1.092645 2.156173 9 H 3.633137 4.086511 3.499135 2.193173 1.119890 10 H 2.199865 3.459327 3.863911 3.459629 2.250751 11 C 2.457998 1.389363 2.507907 3.828132 4.355411 12 C 1.395497 2.464878 3.766966 4.336425 3.878145 13 H 2.138947 2.693410 4.142901 4.980915 4.747828 14 H 2.137085 3.426361 4.599109 4.929718 4.189243 15 H 3.420655 2.131218 2.726553 4.136423 4.940721 16 H 2.686014 2.134677 3.467746 4.701606 5.007136 17 S 2.374693 2.756116 2.679105 2.896009 2.584252 18 O 2.818374 2.213805 1.540119 2.385892 2.978791 19 O 3.716178 4.119713 3.596081 3.198187 2.691808 6 7 8 9 10 6 C 0.000000 7 H 3.867874 0.000000 8 H 3.465303 2.556875 0.000000 9 H 2.320346 4.388414 2.502061 0.000000 10 H 1.108929 4.976441 4.379729 2.648531 0.000000 11 C 3.766901 2.712387 4.698912 5.472419 4.648184 12 C 2.495597 4.656502 5.428709 4.787760 2.692363 13 H 3.462132 4.850285 6.055021 5.726748 3.755501 14 H 2.707620 5.569475 6.008726 4.921988 2.447504 15 H 4.604400 2.474905 4.824954 6.039423 5.566209 16 H 4.138363 3.771565 5.644310 6.109838 4.835964 17 S 2.052067 3.599733 3.726867 3.346883 2.666673 18 O 2.989750 2.063107 3.037413 3.903473 3.962939 19 O 2.799505 4.432722 3.670167 2.922915 3.142361 11 12 13 14 15 11 C 0.000000 12 C 2.884452 0.000000 13 H 2.557178 1.066769 0.000000 14 H 3.950349 1.066285 1.848153 0.000000 15 H 1.067253 3.951395 3.579040 5.017039 0.000000 16 H 1.067662 2.552953 1.868457 3.574582 1.850297 17 S 3.798353 3.251094 3.937042 3.629018 4.463755 18 O 3.029339 3.925363 4.306267 4.662631 3.308108 19 O 5.284910 4.654417 5.460718 4.823832 5.850581 16 17 18 19 16 H 0.000000 17 S 4.236507 0.000000 18 O 3.802645 1.763627 0.000000 19 O 5.815122 1.616829 2.726698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020737 0.800168 -0.477268 2 6 0 1.402819 -0.536187 -0.148298 3 6 0 0.315171 -1.550395 -0.192686 4 6 0 -0.784350 -1.414291 -1.182917 5 6 0 -1.181838 -0.120970 -1.547896 6 6 0 -0.336789 1.000550 -1.006551 7 1 0 0.611470 -2.591619 0.069356 8 1 0 -1.426742 -2.260394 -1.438487 9 1 0 -2.118475 0.039395 -2.140474 10 1 0 -0.608009 2.039359 -1.284113 11 6 0 2.623533 -0.813843 0.454274 12 6 0 1.861190 1.884572 -0.222080 13 1 0 2.815887 1.725912 0.226671 14 1 0 1.548115 2.871159 -0.478190 15 1 0 2.879306 -1.821969 0.693629 16 1 0 3.305034 -0.021441 0.672349 17 16 0 -0.882424 0.569960 0.924213 18 8 0 -0.315995 -1.087060 1.133556 19 8 0 -2.485334 0.512387 0.720492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5783821 1.0549692 0.9346911 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 351.9436891254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997514 0.065785 0.020202 -0.015170 Ang= 8.08 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) = 0.431338322730E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0013 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 -0.059011004 -0.053989917 0.028674751 2 6 0.054292288 -0.058708683 0.010411462 3 6 0.005754544 0.013974571 -0.035487344 4 6 -0.056172499 0.004693076 -0.000611367 5 6 0.043815924 -0.022422032 0.012340612 6 6 0.015784345 0.031907451 -0.040213614 7 1 -0.003680574 0.001204937 0.003854616 8 1 0.002095855 -0.008406633 0.003014610 9 1 0.003519589 -0.021038998 -0.001732350 10 1 0.008951604 0.003825023 0.002482805 11 6 -0.024766951 0.055034097 0.006723007 12 6 0.026459767 0.056160756 0.001816164 13 1 -0.003194604 -0.007202393 0.000092710 14 1 -0.004615606 -0.005921813 0.000527218 15 1 0.005106648 -0.005661842 -0.001273434 16 1 0.003247596 -0.007631217 0.001887724 17 16 -0.011289839 0.107992411 -0.032671690 18 8 -0.033224721 0.011400911 0.018345207 19 8 0.026927639 -0.095209704 0.021818914 ------------------------------------------------------------------- Cartesian Forces: Max 0.107992411 RMS 0.031625350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101167273 RMS 0.015726638 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01163 Eigenvalues --- 0.01708 0.01836 0.02244 0.02353 0.02487 Eigenvalues --- 0.02811 0.04665 0.04875 0.05373 0.06567 Eigenvalues --- 0.08590 0.10250 0.12351 0.13817 0.15277 Eigenvalues --- 0.15393 0.15926 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.17822 0.18911 0.21922 0.23992 Eigenvalues --- 0.24773 0.25811 0.27692 0.28514 0.29907 Eigenvalues --- 0.33694 0.33714 0.33722 0.33923 0.37020 Eigenvalues --- 0.37230 0.37230 0.37231 0.37261 0.38327 Eigenvalues --- 0.39844 0.40496 0.43975 0.45475 0.47570 Eigenvalues --- 0.54482 RFO step: Lambda=-7.75488061D-02 EMin= 2.36818902D-03 Quartic linear search produced a step of 0.27464. Iteration 1 RMS(Cart)= 0.07931756 RMS(Int)= 0.00581883 Iteration 2 RMS(Cart)= 0.00564696 RMS(Int)= 0.00145998 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00145995 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69910 0.02898 0.01142 0.07139 0.08373 2.78284 R2 2.77936 0.00649 0.03009 0.00501 0.03562 2.81497 R3 2.63711 -0.04645 -0.05000 -0.10808 -0.15808 2.47903 R4 2.81154 0.01381 0.02462 0.02641 0.05129 2.86283 R5 2.62551 -0.04439 -0.05212 -0.09936 -0.15148 2.47403 R6 2.80803 -0.00926 0.03269 -0.03836 -0.00626 2.80176 R7 2.10482 -0.00374 0.00489 -0.01345 -0.00856 2.09626 R8 2.91040 -0.01099 0.03824 -0.03982 -0.00089 2.90951 R9 2.64824 -0.05506 0.00208 -0.12137 -0.11935 2.52888 R10 2.06480 -0.00593 -0.00243 -0.01547 -0.01790 2.04690 R11 2.84400 -0.03262 0.04535 -0.08730 -0.04133 2.80268 R12 2.11629 -0.02016 0.00696 -0.05455 -0.04759 2.06870 R13 2.09557 -0.00890 0.00323 -0.02644 -0.02321 2.07236 R14 3.87784 0.00335 0.08028 -0.03043 0.04872 3.92657 R15 2.01682 0.00495 -0.00095 0.01346 0.01251 2.02933 R16 2.01759 0.00514 -0.00081 0.01382 0.01301 2.03060 R17 2.01590 0.00481 -0.00112 0.01326 0.01214 2.02805 R18 2.01499 0.00444 -0.00129 0.01239 0.01111 2.02609 R19 3.33277 -0.02075 0.00659 -0.07446 -0.06855 3.26422 R20 3.05536 -0.10117 -0.01840 -0.23015 -0.24854 2.80682 A1 2.04572 -0.01162 -0.00422 -0.03157 -0.03703 2.00869 A2 2.12213 0.01442 0.00522 0.04380 0.04968 2.17181 A3 2.11277 -0.00299 -0.00107 -0.01348 -0.01408 2.09869 A4 2.02124 -0.01478 -0.00532 -0.03786 -0.04394 1.97730 A5 2.11988 0.01522 0.00474 0.04784 0.05328 2.17316 A6 2.11649 -0.00052 0.00035 -0.00826 -0.00758 2.10891 A7 2.09252 -0.00145 0.00366 -0.02042 -0.02016 2.07236 A8 2.02168 -0.00562 -0.00518 -0.01072 -0.01729 2.00438 A9 1.63967 0.01638 -0.02033 0.08589 0.06707 1.70675 A10 2.02555 0.00199 -0.00637 -0.01044 -0.01736 2.00820 A11 1.81631 -0.01274 0.02826 -0.03498 -0.00630 1.81002 A12 1.75958 0.00561 0.00666 0.02545 0.03115 1.79073 A13 2.05779 0.00301 -0.00058 -0.00029 -0.00327 2.05451 A14 2.11762 -0.00579 0.00270 -0.02203 -0.01832 2.09930 A15 2.07942 0.00276 -0.00266 0.02415 0.02261 2.10202 A16 2.02061 0.01526 -0.00919 0.03635 0.02620 2.04681 A17 2.10272 -0.00049 0.00144 0.01518 0.01678 2.11949 A18 2.15705 -0.01499 0.00764 -0.05307 -0.04495 2.11209 A19 2.14860 0.00102 0.00209 -0.01571 -0.02045 2.12814 A20 2.03024 -0.00565 -0.00692 -0.00256 -0.01214 2.01810 A21 1.44873 0.02267 -0.00658 0.11100 0.10474 1.55348 A22 2.06090 0.00044 -0.00224 -0.01532 -0.02025 2.04065 A23 1.60357 -0.00629 0.04125 -0.00280 0.03974 1.64331 A24 1.94661 -0.00259 -0.00847 -0.00268 -0.01157 1.93504 A25 2.09048 0.00353 -0.00072 0.01777 0.01703 2.10751 A26 2.09566 0.00472 0.00023 0.02296 0.02317 2.11882 A27 2.09703 -0.00825 0.00048 -0.04079 -0.04033 2.05670 A28 2.09479 0.00432 0.00007 0.02096 0.02102 2.11580 A29 2.09236 0.00393 -0.00037 0.01955 0.01916 2.11153 A30 2.09603 -0.00825 0.00030 -0.04052 -0.04024 2.05580 A31 1.79613 -0.01314 -0.03165 -0.03745 -0.06983 1.72630 A32 1.72392 0.00983 0.05914 0.02697 0.08679 1.81071 A33 1.87539 -0.00324 -0.00383 0.00326 0.00584 1.88123 A34 1.88816 0.01339 0.02619 0.04591 0.07315 1.96132 D1 -0.14948 0.00248 0.00266 0.01517 0.01835 -0.13113 D2 -3.05286 0.00313 0.00370 0.00910 0.01228 -3.04057 D3 2.91579 -0.00046 0.00146 -0.00409 -0.00150 2.91429 D4 0.01242 0.00019 0.00249 -0.01016 -0.00757 0.00484 D5 -0.28964 -0.01240 -0.02626 -0.10990 -0.13319 -0.42283 D6 -3.11224 0.00253 0.00525 0.01249 0.01971 -3.09253 D7 1.24057 -0.00521 0.01872 -0.03793 -0.01795 1.22263 D8 2.92784 -0.01029 -0.02534 -0.09341 -0.11726 2.81057 D9 0.10523 0.00464 0.00617 0.02897 0.03563 0.14087 D10 -1.82514 -0.00310 0.01964 -0.02145 -0.00202 -1.82716 D11 0.00293 0.00185 0.00060 0.01284 0.01324 0.01618 D12 -3.14079 0.00118 0.00021 0.00359 0.00360 -3.13718 D13 3.06529 -0.00153 -0.00076 -0.00780 -0.00836 3.05693 D14 -0.07843 -0.00220 -0.00115 -0.01705 -0.01800 -0.09643 D15 0.57706 0.00633 0.01841 0.07010 0.08641 0.66347 D16 -3.13581 -0.00223 0.00122 -0.00814 -0.00846 3.13891 D17 -1.32018 0.01148 -0.00338 0.06284 0.05768 -1.26251 D18 -2.80225 0.00802 0.01801 0.08446 0.10151 -2.70074 D19 -0.23193 -0.00054 0.00082 0.00622 0.00665 -0.22529 D20 1.58369 0.01316 -0.00378 0.07721 0.07278 1.65648 D21 3.13539 -0.00214 -0.00117 -0.01128 -0.01180 3.12358 D22 -0.01160 -0.00308 -0.00216 -0.02357 -0.02508 -0.03668 D23 0.24495 0.00030 0.00063 -0.01429 -0.01431 0.23064 D24 -2.90203 -0.00064 -0.00036 -0.02657 -0.02758 -2.92962 D25 -0.56472 -0.01117 -0.01555 -0.07512 -0.09169 -0.65641 D26 2.83273 -0.01152 -0.01270 -0.08688 -0.09954 2.73319 D27 -3.13382 -0.00021 0.00133 0.00338 0.00337 -3.13046 D28 0.26363 -0.00056 0.00418 -0.00837 -0.00449 0.25914 D29 1.23392 -0.00005 -0.02088 -0.00117 -0.02234 1.21158 D30 -1.65182 -0.00040 -0.01802 -0.01293 -0.03019 -1.68201 D31 1.10745 0.00938 0.00944 0.01410 0.02071 1.12815 D32 -1.02465 0.00839 0.00467 0.01492 0.02003 -1.00462 D33 -3.12934 0.00866 0.00022 0.02901 0.02884 -3.10050 D34 0.11698 -0.00298 -0.00945 -0.02541 -0.03453 0.08246 D35 -2.94689 0.00074 -0.00813 -0.00181 -0.00819 -2.95509 D36 3.00848 -0.00393 -0.01147 -0.02079 -0.03284 2.97564 D37 -0.05540 -0.00021 -0.01015 0.00280 -0.00650 -0.06191 D38 0.30847 0.01751 0.02964 0.12740 0.15758 0.46605 D39 3.12582 0.00130 -0.00289 0.00518 0.00421 3.13003 D40 -1.13795 -0.00542 0.01051 -0.00415 0.00839 -1.12956 D41 -2.91353 0.01444 0.02796 0.10655 0.13441 -2.77913 D42 -0.09618 -0.00177 -0.00457 -0.01568 -0.01896 -0.11514 D43 1.92323 -0.00849 0.00884 -0.02501 -0.01478 1.90845 D44 -1.09870 -0.00575 -0.00842 0.00479 -0.00491 -1.10361 D45 -3.02355 -0.00202 -0.01886 0.00255 -0.01556 -3.03911 D46 1.05034 -0.00486 -0.01212 -0.01525 -0.02555 1.02479 D47 -0.87452 -0.00113 -0.02255 -0.01748 -0.03620 -0.91071 D48 -3.11608 -0.00812 0.00247 -0.03436 -0.03224 3.13487 D49 1.24225 -0.00438 -0.00796 -0.03659 -0.04289 1.19936 D50 -0.02321 0.00043 -0.00094 0.00216 0.00146 -0.02175 D51 1.78593 0.00518 0.05150 0.01847 0.07084 1.85677 Item Value Threshold Converged? Maximum Force 0.101167 0.000450 NO RMS Force 0.015727 0.000300 NO Maximum Displacement 0.234769 0.001800 NO RMS Displacement 0.078887 0.001200 NO Predicted change in Energy=-4.701921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111596 0.181309 0.020951 2 6 0 0.360880 0.177175 0.001264 3 6 0 0.959371 1.530000 -0.325439 4 6 0 0.311103 2.746767 0.219920 5 6 0 -1.025650 2.766147 0.279683 6 6 0 -1.741217 1.525415 -0.105243 7 1 0 2.068180 1.556752 -0.344519 8 1 0 0.879033 3.661350 0.339320 9 1 0 -1.573800 3.686343 0.505864 10 1 0 -2.835962 1.544100 -0.043438 11 6 0 1.099553 -0.903679 -0.009778 12 6 0 -1.856328 -0.898559 0.034979 13 1 0 -1.416681 -1.877487 0.047628 14 1 0 -2.926311 -0.830985 0.044987 15 1 0 2.170866 -0.836304 -0.040647 16 1 0 0.659235 -1.883113 0.028684 17 16 0 -1.110216 1.595355 -2.083728 18 8 0 0.596794 1.562808 -1.821424 19 8 0 -1.475780 2.966472 -2.522516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472614 0.000000 3 C 2.495568 1.514946 0.000000 4 C 2.940278 2.579358 1.482629 0.000000 5 C 2.599177 2.950044 2.415479 1.338228 0.000000 6 C 1.489620 2.499581 2.709554 2.410279 1.483112 7 H 3.483732 2.222087 1.109296 2.195916 3.379948 8 H 4.021772 3.538677 2.234057 1.083173 2.105412 9 H 3.568478 4.038795 3.428970 2.125423 1.094708 10 H 2.198814 3.477108 3.805821 3.379316 2.207948 11 C 2.463195 1.309201 2.458066 3.741681 4.250636 12 C 1.311845 2.464620 3.735768 4.245039 3.765631 13 H 2.081449 2.717261 4.170824 4.939498 4.665843 14 H 2.078101 3.438593 4.561797 4.828225 4.075163 15 H 3.437134 2.074837 2.673616 4.045369 4.826798 16 H 2.719879 2.081959 3.444535 4.646886 4.951510 17 S 2.535587 2.919341 2.716439 2.941545 2.638867 18 O 2.867313 2.301701 1.539646 2.377070 2.914618 19 O 3.789325 4.186044 3.580581 3.280575 2.845183 6 7 8 9 10 6 C 0.000000 7 H 3.817033 0.000000 8 H 3.409628 2.512178 0.000000 9 H 2.251908 4.303757 2.458607 0.000000 10 H 1.096647 4.913391 4.293068 2.546368 0.000000 11 C 3.738928 2.665335 4.583666 5.336760 4.634764 12 C 2.430753 4.644818 5.326124 4.617671 2.632948 13 H 3.421759 4.908363 6.002841 5.584878 3.705389 14 H 2.641900 5.549589 5.894773 4.737926 2.378447 15 H 4.570151 2.414456 4.694901 5.897078 5.543885 16 H 4.171110 3.735917 5.557506 6.019383 4.895650 17 S 2.077849 3.623333 3.754545 3.360524 2.672753 18 O 2.900512 2.084769 3.025285 3.825852 3.865927 19 O 2.826713 4.392111 3.770690 3.114306 3.165290 11 12 13 14 15 11 C 0.000000 12 C 2.956225 0.000000 13 H 2.698709 1.073196 0.000000 14 H 4.026893 1.072162 1.836888 0.000000 15 H 1.073873 4.028385 3.736623 5.097899 0.000000 16 H 1.074546 2.701378 2.076010 3.736761 1.840012 17 S 3.928043 3.356369 4.086225 3.703613 4.566470 18 O 3.101353 3.939844 4.402621 4.650377 3.377072 19 O 5.284342 4.650168 5.483892 4.807992 5.823986 16 17 18 19 16 H 0.000000 17 S 4.437677 0.000000 18 O 3.911671 1.727352 0.000000 19 O 5.880934 1.485306 2.599493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087134 0.858466 -0.413298 2 6 0 1.497281 -0.502532 -0.028518 3 6 0 0.376633 -1.516934 -0.129524 4 6 0 -0.581190 -1.411184 -1.256281 5 6 0 -0.947474 -0.185373 -1.648809 6 6 0 -0.280867 0.965773 -0.992973 7 1 0 0.658371 -2.552234 0.152101 8 1 0 -1.136557 -2.281292 -1.584522 9 1 0 -1.773652 -0.033703 -2.350814 10 1 0 -0.577307 1.967392 -1.326916 11 6 0 2.611318 -0.793229 0.594719 12 6 0 1.793061 1.939515 -0.181057 13 1 0 2.747682 1.886571 0.306431 14 1 0 1.438656 2.905449 -0.482552 15 1 0 2.842836 -1.807402 0.861281 16 1 0 3.329785 -0.033109 0.841036 17 16 0 -1.069547 0.547469 0.883316 18 8 0 -0.439851 -1.047863 1.088604 19 8 0 -2.529203 0.430589 0.634563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773148 1.0373364 0.9282322 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 352.5797831207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 0.002755 0.036286 -0.015593 Ang= 4.54 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) = -0.212444956549E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 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 0.010939624 0.039006572 0.013408512 2 6 -0.014942191 0.034988096 -0.001390900 3 6 -0.001013960 0.003975642 -0.032240854 4 6 0.008433374 0.002641635 -0.002780096 5 6 -0.017076968 -0.015801148 0.008451871 6 6 0.015786746 0.015632241 -0.039443427 7 1 -0.002340191 -0.000033104 -0.000258101 8 1 0.006887973 -0.002264644 0.004162154 9 1 -0.003330388 -0.006549183 0.001162129 10 1 0.002840721 0.001891160 0.001115356 11 6 0.018377298 -0.024358779 0.005886082 12 6 -0.017025513 -0.026813484 0.002188674 13 1 -0.004187875 -0.007999447 0.000703276 14 1 -0.006372692 -0.007165888 0.000300520 15 1 0.006434196 -0.006966331 -0.001469071 16 1 0.004069062 -0.007743525 0.002120216 17 16 0.004721108 0.031815676 0.009709831 18 8 -0.015742753 0.001162105 0.023525297 19 8 0.003542430 -0.025417595 0.004848531 ------------------------------------------------------------------- Cartesian Forces: Max 0.039443427 RMS 0.014604922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050250299 RMS 0.008972864 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.53D-02 DEPred=-4.70D-02 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 8.4853D-01 1.7580D+00 Trust test= 9.63D-01 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.01145 Eigenvalues --- 0.01682 0.01822 0.02240 0.02336 0.02551 Eigenvalues --- 0.02762 0.04708 0.05115 0.05391 0.06292 Eigenvalues --- 0.08367 0.09851 0.12071 0.13046 0.14542 Eigenvalues --- 0.15221 0.15497 0.15935 0.16000 0.16000 Eigenvalues --- 0.16001 0.17289 0.18577 0.21655 0.23489 Eigenvalues --- 0.24147 0.25012 0.28429 0.28582 0.33683 Eigenvalues --- 0.33694 0.33717 0.33883 0.35126 0.36965 Eigenvalues --- 0.37230 0.37230 0.37230 0.38173 0.38683 Eigenvalues --- 0.40092 0.43668 0.44433 0.47328 0.53140 Eigenvalues --- 0.56068 RFO step: Lambda=-3.20751512D-02 EMin= 2.36701634D-03 Quartic linear search produced a step of 0.06348. Iteration 1 RMS(Cart)= 0.07592653 RMS(Int)= 0.00275924 Iteration 2 RMS(Cart)= 0.00384117 RMS(Int)= 0.00128388 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00128387 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78284 0.00992 0.00532 0.04128 0.04745 2.83028 R2 2.81497 0.00142 0.00226 0.01222 0.01504 2.83002 R3 2.47903 0.05025 -0.01003 0.11690 0.10687 2.58590 R4 2.86283 0.00315 0.00326 0.02049 0.02383 2.88666 R5 2.47403 0.04849 -0.00962 0.11132 0.10170 2.57573 R6 2.80176 -0.00371 -0.00040 -0.00492 -0.00503 2.79673 R7 2.09626 -0.00234 -0.00054 -0.00644 -0.00699 2.08928 R8 2.90951 -0.02078 -0.00006 -0.04450 -0.04444 2.86507 R9 2.52888 0.01124 -0.00758 0.00416 -0.00295 2.52594 R10 2.04690 0.00216 -0.00114 0.00307 0.00193 2.04883 R11 2.80268 -0.01761 -0.00262 -0.03942 -0.04187 2.76080 R12 2.06870 -0.00360 -0.00302 -0.01839 -0.02141 2.04729 R13 2.07236 -0.00274 -0.00147 -0.01009 -0.01156 2.06081 R14 3.92657 -0.01541 0.00309 -0.04716 -0.04491 3.88166 R15 2.02933 0.00602 0.00079 0.01614 0.01694 2.04627 R16 2.03060 0.00547 0.00083 0.01490 0.01573 2.04632 R17 2.02805 0.00559 0.00077 0.01497 0.01575 2.04379 R18 2.02609 0.00591 0.00070 0.01560 0.01630 2.04239 R19 3.26422 -0.01065 -0.00435 -0.05417 -0.05971 3.20451 R20 2.80682 -0.02577 -0.01578 -0.09997 -0.11575 2.69107 A1 2.00869 -0.00216 -0.00235 -0.01958 -0.02339 1.98530 A2 2.17181 -0.00135 0.00315 0.00645 0.01045 2.18226 A3 2.09869 0.00336 -0.00089 0.01216 0.01187 2.11056 A4 1.97730 -0.00274 -0.00279 -0.01584 -0.02029 1.95701 A5 2.17316 0.00062 0.00338 0.01499 0.01918 2.19234 A6 2.10891 0.00219 -0.00048 0.00771 0.00773 2.11664 A7 2.07236 -0.00170 -0.00128 -0.03519 -0.04038 2.03198 A8 2.00438 -0.00171 -0.00110 -0.01170 -0.01390 1.99048 A9 1.70675 0.00553 0.00426 0.05583 0.06137 1.76812 A10 2.00820 0.00000 -0.00110 -0.00906 -0.01087 1.99733 A11 1.81002 -0.00350 -0.00040 0.01039 0.01162 1.82164 A12 1.79073 0.00335 0.00198 0.02029 0.02133 1.81206 A13 2.05451 -0.00411 -0.00021 -0.01916 -0.02123 2.03328 A14 2.09930 -0.00305 -0.00116 -0.01863 -0.01903 2.08026 A15 2.10202 0.00707 0.00144 0.04131 0.04372 2.14574 A16 2.04681 0.00318 0.00166 0.01063 0.01030 2.05711 A17 2.11949 0.00415 0.00106 0.02750 0.02929 2.14878 A18 2.11209 -0.00756 -0.00285 -0.04026 -0.04217 2.06992 A19 2.12814 -0.00019 -0.00130 -0.03499 -0.04369 2.08445 A20 2.01810 -0.00182 -0.00077 -0.01055 -0.01473 2.00337 A21 1.55348 0.00774 0.00665 0.08295 0.09167 1.64515 A22 2.04065 -0.00160 -0.00129 -0.01714 -0.02093 2.01972 A23 1.64331 -0.00106 0.00252 0.04705 0.05175 1.69506 A24 1.93504 0.00139 -0.00073 0.00107 -0.00016 1.93488 A25 2.10751 0.00532 0.00108 0.02846 0.02951 2.13702 A26 2.11882 0.00426 0.00147 0.02414 0.02558 2.14440 A27 2.05670 -0.00959 -0.00256 -0.05284 -0.05544 2.00126 A28 2.11580 0.00450 0.00133 0.02517 0.02647 2.14228 A29 2.11153 0.00540 0.00122 0.02926 0.03044 2.14197 A30 2.05580 -0.00990 -0.00255 -0.05459 -0.05718 1.99862 A31 1.72630 -0.00097 -0.00443 -0.02832 -0.03429 1.69201 A32 1.81071 0.00294 0.00551 0.05147 0.05759 1.86830 A33 1.88123 0.00271 0.00037 0.03682 0.03852 1.91976 A34 1.96132 0.00762 0.00464 0.04881 0.05362 2.01494 D1 -0.13113 0.00110 0.00117 0.02204 0.02351 -0.10762 D2 -3.04057 0.00055 0.00078 -0.01147 -0.01128 -3.05186 D3 2.91429 -0.00054 -0.00010 0.01094 0.01199 2.92628 D4 0.00484 -0.00109 -0.00048 -0.02257 -0.02281 -0.01797 D5 -0.42283 -0.00928 -0.00845 -0.13951 -0.14498 -0.56781 D6 -3.09253 -0.00051 0.00125 0.00849 0.01088 -3.08166 D7 1.22263 -0.00571 -0.00114 -0.03333 -0.03384 1.18878 D8 2.81057 -0.00745 -0.00744 -0.12867 -0.13401 2.67657 D9 0.14087 0.00132 0.00226 0.01933 0.02185 0.16272 D10 -1.82716 -0.00388 -0.00013 -0.02250 -0.02287 -1.85002 D11 0.01618 0.00148 0.00084 0.01912 0.01969 0.03587 D12 -3.13718 0.00089 0.00023 0.00291 0.00287 -3.13432 D13 3.05693 -0.00054 -0.00053 0.00584 0.00558 3.06251 D14 -0.09643 -0.00113 -0.00114 -0.01038 -0.01124 -0.10767 D15 0.66347 0.00595 0.00548 0.08628 0.08989 0.75335 D16 3.13891 0.00096 -0.00054 0.00139 0.00006 3.13897 D17 -1.26251 0.00721 0.00366 0.05070 0.05310 -1.20941 D18 -2.70074 0.00628 0.00644 0.11966 0.12490 -2.57584 D19 -0.22529 0.00128 0.00042 0.03477 0.03507 -0.19022 D20 1.65648 0.00753 0.00462 0.08408 0.08810 1.74458 D21 3.12358 -0.00127 -0.00075 -0.01756 -0.01768 3.10590 D22 -0.03668 -0.00180 -0.00159 -0.03376 -0.03472 -0.07140 D23 0.23064 -0.00123 -0.00091 -0.05065 -0.05219 0.17845 D24 -2.92962 -0.00176 -0.00175 -0.06685 -0.06923 -2.99885 D25 -0.65641 -0.00629 -0.00582 -0.08708 -0.09266 -0.74906 D26 2.73319 -0.00696 -0.00632 -0.10875 -0.11446 2.61873 D27 -3.13046 -0.00066 0.00021 -0.00101 -0.00131 -3.13177 D28 0.25914 -0.00132 -0.00028 -0.02268 -0.02311 0.23603 D29 1.21158 -0.00255 -0.00142 -0.02732 -0.02873 1.18285 D30 -1.68201 -0.00322 -0.00192 -0.04899 -0.05053 -1.73254 D31 1.12815 0.00058 0.00131 -0.00825 -0.00906 1.11910 D32 -1.00462 0.00144 0.00127 0.00545 0.00642 -0.99820 D33 -3.10050 0.00147 0.00183 0.00297 0.00459 -3.09591 D34 0.08246 -0.00169 -0.00219 -0.02986 -0.03220 0.05026 D35 -2.95509 0.00130 -0.00052 -0.00427 -0.00408 -2.95917 D36 2.97564 -0.00253 -0.00208 -0.01707 -0.01927 2.95637 D37 -0.06191 0.00046 -0.00041 0.00852 0.00885 -0.05305 D38 0.46605 0.01030 0.01000 0.15240 0.16142 0.62746 D39 3.13003 0.00138 0.00027 0.00419 0.00565 3.13568 D40 -1.12956 0.00184 0.00053 0.02805 0.02916 -1.10040 D41 -2.77913 0.00806 0.00853 0.13119 0.13895 -2.64018 D42 -0.11514 -0.00086 -0.00120 -0.01702 -0.01682 -0.13196 D43 1.90845 -0.00041 -0.00094 0.00684 0.00670 1.91515 D44 -1.10361 0.00128 -0.00031 0.00830 0.00770 -1.09591 D45 -3.03911 -0.00206 -0.00099 -0.03514 -0.03652 -3.07563 D46 1.02479 0.00164 -0.00162 -0.01941 -0.01952 1.00527 D47 -0.91071 -0.00170 -0.00230 -0.06286 -0.06374 -0.97446 D48 3.13487 -0.00024 -0.00205 -0.01524 -0.01704 3.11783 D49 1.19936 -0.00357 -0.00272 -0.05869 -0.06126 1.13811 D50 -0.02175 -0.00085 0.00009 0.00511 0.00496 -0.01679 D51 1.85677 0.00267 0.00450 0.05974 0.06396 1.92074 Item Value Threshold Converged? Maximum Force 0.050250 0.000450 NO RMS Force 0.008973 0.000300 NO Maximum Displacement 0.249541 0.001800 NO RMS Displacement 0.076772 0.001200 NO Predicted change in Energy=-2.040798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124262 0.195297 0.000283 2 6 0 0.373208 0.187170 -0.025915 3 6 0 0.949612 1.552139 -0.397449 4 6 0 0.319649 2.729113 0.241442 5 6 0 -1.015469 2.729475 0.305811 6 6 0 -1.723533 1.553786 -0.194978 7 1 0 2.054480 1.582592 -0.423672 8 1 0 0.919246 3.612479 0.430199 9 1 0 -1.593758 3.598014 0.597236 10 1 0 -2.810947 1.588785 -0.120375 11 6 0 1.161932 -0.923170 0.027747 12 6 0 -1.914911 -0.919848 0.062219 13 1 0 -1.510518 -1.920586 0.130711 14 1 0 -2.994535 -0.870797 0.072628 15 1 0 2.242137 -0.871593 -0.027329 16 1 0 0.763389 -1.921208 0.160736 17 16 0 -1.119327 1.707210 -2.152185 18 8 0 0.549617 1.656639 -1.856126 19 8 0 -1.494535 3.004367 -2.604432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497721 0.000000 3 C 2.510013 1.527554 0.000000 4 C 2.926304 2.556525 1.479967 0.000000 5 C 2.554847 2.915782 2.396297 1.336669 0.000000 6 C 1.497580 2.508495 2.680803 2.397175 1.460955 7 H 3.494098 2.220830 1.105598 2.183237 3.357391 8 H 4.004733 3.498420 2.220568 1.084197 2.130327 9 H 3.486439 3.986368 3.412292 2.131363 1.083377 10 H 2.191180 3.480271 3.770930 3.351401 2.169458 11 C 2.545271 1.363019 2.520521 3.754234 4.261480 12 C 1.368397 2.543373 3.811497 4.282557 3.766416 13 H 2.154801 2.831182 4.288475 4.998147 4.679616 14 H 2.153999 3.531387 4.652729 4.896087 4.114977 15 H 3.531523 2.147993 2.771657 4.090633 4.867306 16 H 2.840522 2.152286 3.522838 4.672141 4.981389 17 S 2.630403 3.009851 2.717288 2.973952 2.664124 18 O 2.895453 2.353749 1.516132 2.367040 2.876534 19 O 3.848703 4.251331 3.599110 3.386153 2.962193 6 7 8 9 10 6 C 0.000000 7 H 3.785038 0.000000 8 H 3.407836 2.477557 0.000000 9 H 2.196203 4.291133 2.518592 0.000000 10 H 1.090531 4.874874 4.279347 2.456321 0.000000 11 C 3.809308 2.698011 4.559931 5.325340 4.702725 12 C 2.494322 4.717452 5.358157 4.560752 2.670105 13 H 3.496100 5.028798 6.050476 5.538910 3.750979 14 H 2.750575 5.635422 5.961988 4.712500 2.473964 15 H 4.651570 2.493056 4.697475 5.922968 5.621011 16 H 4.287995 3.779559 5.542436 6.017348 5.017464 17 S 2.054085 3.616121 3.801912 3.370392 2.646479 18 O 2.817305 2.078947 3.031372 3.792358 3.782965 19 O 2.821718 4.401438 3.924937 3.257751 3.147595 11 12 13 14 15 11 C 0.000000 12 C 3.077038 0.000000 13 H 2.854370 1.081528 0.000000 14 H 4.157039 1.080788 1.818719 0.000000 15 H 1.082837 4.158292 3.899715 5.237625 0.000000 16 H 1.082868 2.861069 2.274104 3.902962 1.823117 17 S 4.107936 3.526751 4.304131 3.887457 4.739691 18 O 3.252587 4.048732 4.581290 4.761202 3.549800 19 O 5.423166 4.763109 5.633509 4.943030 5.968856 16 17 18 19 16 H 0.000000 17 S 4.696769 0.000000 18 O 4.112715 1.695754 0.000000 19 O 6.083228 1.424052 2.560251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105105 0.887705 -0.359536 2 6 0 1.522484 -0.495474 0.035153 3 6 0 0.379599 -1.500584 -0.095185 4 6 0 -0.451240 -1.398525 -1.315674 5 6 0 -0.797464 -0.166035 -1.700096 6 6 0 -0.278039 0.960911 -0.929006 7 1 0 0.654172 -2.533936 0.186136 8 1 0 -0.914947 -2.293060 -1.716004 9 1 0 -1.531521 0.028689 -2.472721 10 1 0 -0.577624 1.950262 -1.276413 11 6 0 2.685255 -0.824025 0.665898 12 6 0 1.829117 2.024421 -0.122482 13 1 0 2.800344 2.010825 0.353160 14 1 0 1.488495 3.006489 -0.418490 15 1 0 2.921237 -1.839967 0.956947 16 1 0 3.458949 -0.099358 0.886936 17 16 0 -1.199298 0.499691 0.848020 18 8 0 -0.539450 -1.052443 1.024267 19 8 0 -2.595456 0.408024 0.582944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5671696 0.9994936 0.8905777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4220111190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.008456 0.022337 -0.006598 Ang= -2.84 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) = -0.159829737344E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9995 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 -0.011102136 -0.021990136 0.004915318 2 6 0.006941016 -0.022266449 -0.005157046 3 6 -0.001838536 -0.008527145 -0.020850920 4 6 0.010556081 0.006620859 -0.001322907 5 6 -0.011439397 -0.000961861 0.006014269 6 6 0.009667854 -0.008412867 -0.032182220 7 1 -0.000185460 -0.000727633 -0.002613993 8 1 0.003000455 -0.002262350 0.004668863 9 1 -0.002765970 0.001025084 0.003832528 10 1 -0.002200703 0.000183976 -0.000541364 11 6 -0.021358218 0.029080325 0.004222516 12 6 0.023361932 0.028072468 0.001076621 13 1 -0.001300655 0.002335647 0.000219131 14 1 0.002451572 -0.000597437 -0.000407989 15 1 -0.002291276 -0.000825049 -0.000981673 16 1 0.001201008 0.002251338 0.000565820 17 16 0.010326728 -0.022284802 0.028742267 18 8 -0.002730971 -0.003924895 0.018249469 19 8 -0.010293326 0.023210928 -0.008448690 ------------------------------------------------------------------- Cartesian Forces: Max 0.032182220 RMS 0.012206322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038416704 RMS 0.007192872 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.39D-02 DEPred=-2.04D-02 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5592D+00 Trust test= 6.79D-01 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00240 0.00241 0.01144 Eigenvalues --- 0.01625 0.01814 0.02206 0.02319 0.02602 Eigenvalues --- 0.02766 0.04837 0.05420 0.05535 0.06023 Eigenvalues --- 0.07958 0.09403 0.11690 0.12947 0.13932 Eigenvalues --- 0.15200 0.15522 0.15902 0.16000 0.16000 Eigenvalues --- 0.16001 0.16735 0.18564 0.21577 0.24306 Eigenvalues --- 0.24882 0.25743 0.28348 0.28632 0.33680 Eigenvalues --- 0.33716 0.33730 0.33878 0.36268 0.37230 Eigenvalues --- 0.37230 0.37230 0.37622 0.38340 0.38793 Eigenvalues --- 0.40538 0.43452 0.45646 0.47428 0.54047 Eigenvalues --- 0.78325 RFO step: Lambda=-1.33849735D-02 EMin= 2.36725918D-03 Quartic linear search produced a step of -0.12019. Iteration 1 RMS(Cart)= 0.05651355 RMS(Int)= 0.00178228 Iteration 2 RMS(Cart)= 0.00245376 RMS(Int)= 0.00037747 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00037746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83028 -0.01577 -0.00570 -0.01483 -0.02022 2.81006 R2 2.83002 -0.00778 -0.00181 -0.01354 -0.01537 2.81465 R3 2.58590 -0.03842 -0.01284 -0.03159 -0.04444 2.54146 R4 2.88666 -0.00719 -0.00286 -0.01085 -0.01347 2.87319 R5 2.57573 -0.03769 -0.01222 -0.03211 -0.04433 2.53140 R6 2.79673 0.00397 0.00060 0.00293 0.00370 2.80043 R7 2.08928 -0.00014 0.00084 -0.00388 -0.00304 2.08624 R8 2.86507 -0.01797 0.00534 -0.06321 -0.05783 2.80724 R9 2.52594 0.01215 0.00035 0.03603 0.03616 2.56210 R10 2.04883 0.00063 -0.00023 0.00409 0.00386 2.05270 R11 2.76080 0.00288 0.00503 -0.01521 -0.01053 2.75027 R12 2.04729 0.00333 0.00257 0.00052 0.00309 2.05038 R13 2.06081 0.00216 0.00139 0.00071 0.00210 2.06290 R14 3.88166 -0.02007 0.00540 -0.10282 -0.09751 3.78415 R15 2.04627 -0.00228 -0.00204 0.00255 0.00051 2.04678 R16 2.04632 -0.00245 -0.00189 0.00154 -0.00035 2.04598 R17 2.04379 -0.00263 -0.00189 0.00129 -0.00061 2.04319 R18 2.04239 -0.00248 -0.00196 0.00198 0.00002 2.04241 R19 3.20451 -0.00291 0.00718 -0.03924 -0.03212 3.17239 R20 2.69107 0.02654 0.01391 0.01931 0.03322 2.72429 A1 1.98530 0.00335 0.00281 -0.00267 -0.00045 1.98485 A2 2.18226 -0.00595 -0.00126 -0.01420 -0.01520 2.16706 A3 2.11056 0.00253 -0.00143 0.01784 0.01667 2.12723 A4 1.95701 0.00428 0.00244 0.00582 0.00740 1.96441 A5 2.19234 -0.00500 -0.00231 -0.00576 -0.00848 2.18386 A6 2.11664 0.00077 -0.00093 0.01084 0.00972 2.12636 A7 2.03198 -0.00353 0.00485 -0.04442 -0.03993 1.99205 A8 1.99048 0.00147 0.00167 -0.00392 -0.00210 1.98838 A9 1.76812 -0.00021 -0.00738 0.03614 0.02875 1.79687 A10 1.99733 -0.00002 0.00131 0.00611 0.00694 2.00426 A11 1.82164 0.00225 -0.00140 0.01418 0.01345 1.83509 A12 1.81206 0.00078 -0.00256 0.00687 0.00411 1.81617 A13 2.03328 -0.00383 0.00255 -0.01692 -0.01492 2.01836 A14 2.08026 0.00022 0.00229 -0.00888 -0.00699 2.07328 A15 2.14574 0.00383 -0.00525 0.03682 0.03144 2.17718 A16 2.05711 -0.00298 -0.00124 -0.00213 -0.00406 2.05305 A17 2.14878 0.00239 -0.00352 0.02085 0.01773 2.16651 A18 2.06992 0.00056 0.00507 -0.01831 -0.01289 2.05703 A19 2.08445 -0.00310 0.00525 -0.04871 -0.04476 2.03969 A20 2.00337 0.00123 0.00177 -0.00594 -0.00484 1.99853 A21 1.64515 0.00083 -0.01102 0.05940 0.04879 1.69393 A22 2.01972 -0.00084 0.00252 -0.00821 -0.00648 2.01324 A23 1.69506 0.00237 -0.00622 0.03418 0.02898 1.72404 A24 1.93488 0.00087 0.00002 0.00449 0.00430 1.93918 A25 2.13702 0.00068 -0.00355 0.01631 0.01276 2.14978 A26 2.14440 -0.00008 -0.00307 0.01019 0.00711 2.15151 A27 2.00126 -0.00060 0.00666 -0.02628 -0.01963 1.98163 A28 2.14228 0.00014 -0.00318 0.01172 0.00854 2.15082 A29 2.14197 0.00041 -0.00366 0.01512 0.01147 2.15344 A30 1.99862 -0.00055 0.00687 -0.02694 -0.02007 1.97855 A31 1.69201 0.00192 0.00412 0.00141 0.00508 1.69709 A32 1.86830 -0.00120 -0.00692 0.00747 0.00034 1.86864 A33 1.91976 0.00440 -0.00463 0.04166 0.03703 1.95679 A34 2.01494 0.00177 -0.00644 0.02269 0.01611 2.03104 D1 -0.10762 0.00029 -0.00283 0.01762 0.01504 -0.09258 D2 -3.05186 -0.00023 0.00136 -0.04562 -0.04360 -3.09546 D3 2.92628 -0.00033 -0.00144 0.02909 0.02753 2.95380 D4 -0.01797 -0.00085 0.00274 -0.03415 -0.03111 -0.04908 D5 -0.56781 -0.00608 0.01743 -0.10406 -0.08628 -0.65408 D6 -3.08166 -0.00158 -0.00131 -0.00248 -0.00408 -3.08574 D7 1.18878 -0.00340 0.00407 -0.03825 -0.03473 1.15405 D8 2.67657 -0.00491 0.01611 -0.11287 -0.09629 2.58028 D9 0.16272 -0.00041 -0.00263 -0.01129 -0.01409 0.14863 D10 -1.85002 -0.00223 0.00275 -0.04706 -0.04475 -1.89477 D11 0.03587 0.00065 -0.00237 0.01714 0.01492 0.05079 D12 -3.13432 0.00068 -0.00034 0.01209 0.01190 -3.12242 D13 3.06251 -0.00001 -0.00067 0.02802 0.02719 3.08970 D14 -0.10767 0.00003 0.00135 0.02297 0.02417 -0.08350 D15 0.75335 0.00461 -0.01080 0.05970 0.04902 0.80238 D16 3.13897 0.00219 -0.00001 0.01261 0.01286 -3.13135 D17 -1.20941 0.00354 -0.00638 0.03908 0.03298 -1.17643 D18 -2.57584 0.00434 -0.01501 0.11771 0.10312 -2.47272 D19 -0.19022 0.00192 -0.00421 0.07062 0.06696 -0.12326 D20 1.74458 0.00327 -0.01059 0.09710 0.08708 1.83166 D21 3.10590 -0.00058 0.00213 -0.03288 -0.03098 3.07492 D22 -0.07140 -0.00033 0.00417 -0.02564 -0.02169 -0.09309 D23 0.17845 -0.00142 0.00627 -0.10075 -0.09425 0.08420 D24 -2.99885 -0.00117 0.00832 -0.09351 -0.08496 -3.08381 D25 -0.74906 -0.00174 0.01114 -0.05290 -0.04127 -0.79033 D26 2.61873 -0.00326 0.01376 -0.10915 -0.09483 2.52390 D27 -3.13177 0.00007 0.00016 -0.00124 -0.00067 -3.13244 D28 0.23603 -0.00145 0.00278 -0.05749 -0.05424 0.18179 D29 1.18285 -0.00221 0.00345 -0.02083 -0.01721 1.16564 D30 -1.73254 -0.00373 0.00607 -0.07708 -0.07077 -1.80331 D31 1.11910 -0.00417 0.00109 -0.01826 -0.01723 1.10187 D32 -0.99820 -0.00107 -0.00077 0.00999 0.00923 -0.98897 D33 -3.09591 -0.00237 -0.00055 -0.00602 -0.00642 -3.10234 D34 0.05026 -0.00062 0.00387 -0.02623 -0.02255 0.02771 D35 -2.95917 -0.00038 0.00049 -0.02846 -0.02865 -2.98781 D36 2.95637 0.00040 0.00232 0.02550 0.02867 2.98505 D37 -0.05305 0.00064 -0.00106 0.02327 0.02258 -0.03048 D38 0.62746 0.00394 -0.01940 0.11029 0.08998 0.71744 D39 3.13568 0.00010 -0.00068 0.00839 0.00750 -3.14001 D40 -1.10040 0.00224 -0.00351 0.03120 0.02773 -1.07268 D41 -2.64018 0.00387 -0.01670 0.11540 0.09803 -2.54215 D42 -0.13196 0.00003 0.00202 0.01350 0.01555 -0.11641 D43 1.91515 0.00217 -0.00080 0.03631 0.03578 1.95092 D44 -1.09591 0.00523 -0.00093 0.02929 0.02848 -1.06742 D45 -3.07563 0.00006 0.00439 -0.01819 -0.01369 -3.08932 D46 1.00527 0.00261 0.00235 -0.00375 -0.00140 1.00387 D47 -0.97446 -0.00257 0.00766 -0.05124 -0.04357 -1.01803 D48 3.11783 0.00322 0.00205 0.00639 0.00838 3.12621 D49 1.13811 -0.00196 0.00736 -0.04110 -0.03380 1.10431 D50 -0.01679 -0.00129 -0.00060 -0.00719 -0.00787 -0.02466 D51 1.92074 -0.00058 -0.00769 0.01288 0.00539 1.92613 Item Value Threshold Converged? Maximum Force 0.038417 0.000450 NO RMS Force 0.007193 0.000300 NO Maximum Displacement 0.244306 0.001800 NO RMS Displacement 0.056988 0.001200 NO Predicted change in Energy=-8.290197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121206 0.204006 -0.037241 2 6 0 0.365481 0.195109 -0.067550 3 6 0 0.948832 1.543662 -0.458441 4 6 0 0.334248 2.695811 0.242231 5 6 0 -1.019824 2.686910 0.310150 6 6 0 -1.717286 1.548959 -0.270153 7 1 0 2.051995 1.559774 -0.498036 8 1 0 0.961911 3.541271 0.508977 9 1 0 -1.617038 3.520007 0.665877 10 1 0 -2.805955 1.580740 -0.196190 11 6 0 1.132556 -0.895193 0.063790 12 6 0 -1.880953 -0.900206 0.073247 13 1 0 -1.469691 -1.892608 0.195770 14 1 0 -2.961569 -0.880648 0.076785 15 1 0 2.211991 -0.874334 -0.022877 16 1 0 0.735818 -1.876838 0.290017 17 16 0 -1.117095 1.758502 -2.169049 18 8 0 0.534658 1.686816 -1.877865 19 8 0 -1.535398 3.068123 -2.602892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487022 0.000000 3 C 2.501429 1.520424 0.000000 4 C 2.899231 2.520010 1.481925 0.000000 5 C 2.509138 2.875900 2.402781 1.355803 0.000000 6 C 1.489449 2.492363 2.672764 2.405535 1.455383 7 H 3.481327 2.211777 1.103990 2.188431 3.370411 8 H 3.971784 3.447450 2.219574 1.086240 2.167196 9 H 3.425797 3.939954 3.428370 2.160160 1.085014 10 H 2.181522 3.463311 3.764117 3.361022 2.161078 11 C 2.509560 1.339557 2.500899 3.682995 4.186275 12 C 1.344882 2.503199 3.776622 4.226939 3.696630 13 H 2.138112 2.792088 4.252670 4.930511 4.602983 14 H 2.139255 3.499621 4.631952 4.866296 4.068452 15 H 3.503316 2.134316 2.762606 4.042541 4.820580 16 H 2.808121 2.134940 3.507903 4.590497 4.889834 17 S 2.638386 3.009738 2.690798 2.966348 2.649119 18 O 2.885915 2.351818 1.485529 2.356490 2.864265 19 O 3.867465 4.277325 3.618570 3.424751 2.982776 6 7 8 9 10 6 C 0.000000 7 H 3.776178 0.000000 8 H 3.428476 2.475619 0.000000 9 H 2.184315 4.319607 2.583805 0.000000 10 H 1.091641 4.867363 4.305549 2.432579 0.000000 11 C 3.769217 2.681022 4.462009 5.236102 4.659367 12 C 2.478532 4.673965 5.291357 4.467566 2.661450 13 H 3.481777 4.980219 5.961361 5.434989 3.742109 14 H 2.751653 5.605524 5.927381 4.639025 2.481363 15 H 4.623062 2.485207 4.619863 5.869078 5.589025 16 H 4.250599 3.763462 5.427243 5.899418 4.973469 17 S 2.002484 3.588162 3.830451 3.374855 2.603078 18 O 2.770378 2.054843 3.052632 3.802763 3.741521 19 O 2.789734 4.424355 4.017978 3.300866 3.101425 11 12 13 14 15 11 C 0.000000 12 C 3.013528 0.000000 13 H 2.789972 1.081207 0.000000 14 H 4.094172 1.080799 1.806632 0.000000 15 H 1.083109 4.094154 3.826156 5.174523 0.000000 16 H 1.082684 2.801480 2.207579 3.835171 1.811630 17 S 4.133836 3.560912 4.364320 3.925680 4.756121 18 O 3.285465 4.041621 4.596700 4.757744 3.579652 19 O 5.471476 4.798830 5.696111 4.980705 6.020163 16 17 18 19 16 H 0.000000 17 S 4.764030 0.000000 18 O 4.176099 1.678754 0.000000 19 O 6.162790 1.441633 2.592066 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096394 0.902333 -0.301953 2 6 0 1.516754 -0.472399 0.078367 3 6 0 0.391973 -1.485795 -0.061579 4 6 0 -0.363681 -1.380790 -1.332037 5 6 0 -0.712249 -0.124861 -1.705327 6 6 0 -0.285115 0.975420 -0.853812 7 1 0 0.676766 -2.513202 0.224994 8 1 0 -0.733073 -2.289988 -1.797682 9 1 0 -1.379445 0.101969 -2.530344 10 1 0 -0.587111 1.969714 -1.188266 11 6 0 2.689290 -0.791647 0.641976 12 6 0 1.829485 2.006522 -0.073804 13 1 0 2.815536 1.982072 0.369044 14 1 0 1.503915 3.002064 -0.340312 15 1 0 2.939453 -1.795947 0.961233 16 1 0 3.486434 -0.076359 0.800505 17 16 0 -1.247762 0.455478 0.823361 18 8 0 -0.565386 -1.068704 0.994971 19 8 0 -2.651538 0.388619 0.502036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6119634 0.9976618 0.8868607 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 351.3581535487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.008225 0.011741 -0.005589 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.259999698275E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9992 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 -0.002189317 -0.010396313 0.003087279 2 6 0.000455978 -0.007265747 -0.001764525 3 6 0.000396831 -0.003129204 -0.012773409 4 6 -0.011572871 0.008748673 0.003725347 5 6 0.014713014 0.009934435 0.007144602 6 6 0.004002237 -0.005413120 -0.027446178 7 1 0.001621237 0.000107688 -0.002163710 8 1 -0.001483859 -0.003021519 0.003334100 9 1 0.000651391 0.001043646 0.003394847 10 1 -0.003760084 0.000429684 -0.001011270 11 6 -0.003206687 0.005989943 0.003604776 12 6 0.004915210 0.006346558 0.002207220 13 1 -0.000663018 0.000699663 -0.000167449 14 1 0.001044232 -0.000273513 -0.000265447 15 1 -0.001127275 -0.000360605 0.000168224 16 1 0.000650619 0.000566657 -0.000456299 17 16 -0.002140070 -0.009991747 0.014244394 18 8 0.001754550 -0.002449857 0.006867944 19 8 -0.004062118 0.008434680 -0.001730446 ------------------------------------------------------------------- Cartesian Forces: Max 0.027446178 RMS 0.006470177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014364648 RMS 0.003192839 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.00D-02 DEPred=-8.29D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1635D+00 Trust test= 1.21D+00 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00240 0.00250 0.01144 Eigenvalues --- 0.01453 0.01796 0.02068 0.02288 0.02592 Eigenvalues --- 0.02804 0.04257 0.05545 0.05626 0.05923 Eigenvalues --- 0.07689 0.09147 0.11557 0.12827 0.13568 Eigenvalues --- 0.15149 0.15621 0.15901 0.16000 0.16000 Eigenvalues --- 0.16005 0.16735 0.18570 0.21501 0.22587 Eigenvalues --- 0.24669 0.25064 0.28496 0.28567 0.33689 Eigenvalues --- 0.33706 0.33770 0.33921 0.36280 0.37124 Eigenvalues --- 0.37230 0.37230 0.37232 0.37629 0.38855 Eigenvalues --- 0.41149 0.43242 0.46928 0.52884 0.53669 Eigenvalues --- 0.76385 RFO step: Lambda=-6.54905891D-03 EMin= 2.36852169D-03 Quartic linear search produced a step of 0.60651. Iteration 1 RMS(Cart)= 0.07632297 RMS(Int)= 0.00352152 Iteration 2 RMS(Cart)= 0.00535218 RMS(Int)= 0.00129247 Iteration 3 RMS(Cart)= 0.00001650 RMS(Int)= 0.00129242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81006 -0.00389 -0.01226 0.00232 -0.00888 2.80119 R2 2.81465 0.00323 -0.00932 0.01561 0.00680 2.82145 R3 2.54146 -0.00841 -0.02695 -0.00241 -0.02936 2.51210 R4 2.87319 0.00159 -0.00817 0.01073 0.00283 2.87601 R5 2.53140 -0.00683 -0.02689 0.00502 -0.02187 2.50953 R6 2.80043 0.00923 0.00224 0.02461 0.02742 2.82785 R7 2.08624 0.00170 -0.00184 0.00617 0.00433 2.09057 R8 2.80724 -0.00626 -0.03507 -0.02508 -0.06040 2.74684 R9 2.56210 -0.01090 0.02193 -0.03884 -0.01638 2.54572 R10 2.05270 -0.00239 0.00234 -0.01062 -0.00828 2.04442 R11 2.75027 0.01436 -0.00639 0.03610 0.02963 2.77991 R12 2.05038 0.00156 0.00188 0.00204 0.00391 2.05429 R13 2.06290 0.00369 0.00127 0.01344 0.01471 2.07761 R14 3.78415 -0.01360 -0.05914 -0.08625 -0.14608 3.63807 R15 2.04678 -0.00114 0.00031 -0.00089 -0.00058 2.04620 R16 2.04598 -0.00085 -0.00021 0.00018 -0.00003 2.04594 R17 2.04319 -0.00091 -0.00037 0.00002 -0.00035 2.04283 R18 2.04241 -0.00105 0.00001 -0.00051 -0.00049 2.04192 R19 3.17239 0.00231 -0.01948 -0.00228 -0.02328 3.14911 R20 2.72429 0.00936 0.02015 0.00786 0.02801 2.75231 A1 1.98485 -0.00055 -0.00027 -0.01108 -0.01305 1.97181 A2 2.16706 -0.00063 -0.00922 0.00382 -0.00491 2.16215 A3 2.12723 0.00119 0.01011 0.01016 0.02070 2.14793 A4 1.96441 0.00042 0.00449 -0.00763 -0.00603 1.95837 A5 2.18386 -0.00059 -0.00515 0.00768 0.00189 2.18575 A6 2.12636 0.00025 0.00589 0.00613 0.01144 2.13780 A7 1.99205 -0.00161 -0.02422 -0.03273 -0.06036 1.93169 A8 1.98838 -0.00007 -0.00127 -0.00190 -0.00314 1.98524 A9 1.79687 0.00050 0.01744 0.01951 0.03843 1.83531 A10 2.00426 -0.00012 0.00421 0.00042 0.00383 2.00809 A11 1.83509 0.00153 0.00816 0.02594 0.03620 1.87128 A12 1.81617 0.00028 0.00249 -0.00144 -0.00029 1.81588 A13 2.01836 0.00054 -0.00905 -0.00351 -0.01493 2.00343 A14 2.07328 0.00092 -0.00424 0.01189 0.00714 2.08041 A15 2.17718 -0.00136 0.01907 -0.00142 0.01740 2.19459 A16 2.05305 -0.00138 -0.00246 -0.00637 -0.01091 2.04213 A17 2.16651 -0.00131 0.01075 -0.00961 0.00203 2.16854 A18 2.05703 0.00269 -0.00782 0.01883 0.01184 2.06887 A19 2.03969 -0.00246 -0.02715 -0.03432 -0.06783 1.97186 A20 1.99853 -0.00004 -0.00294 -0.00612 -0.01182 1.98671 A21 1.69393 0.00190 0.02959 0.04258 0.07482 1.76876 A22 2.01324 0.00007 -0.00393 -0.00775 -0.01413 1.99910 A23 1.72404 0.00248 0.01758 0.03891 0.05977 1.78382 A24 1.93918 -0.00109 0.00261 -0.01407 -0.01240 1.92678 A25 2.14978 0.00020 0.00774 0.00581 0.01335 2.16312 A26 2.15151 0.00031 0.00431 0.00688 0.01100 2.16251 A27 1.98163 -0.00051 -0.01191 -0.01203 -0.02413 1.95750 A28 2.15082 0.00031 0.00518 0.00709 0.01186 2.16267 A29 2.15344 0.00008 0.00696 0.00528 0.01183 2.16527 A30 1.97855 -0.00039 -0.01217 -0.01096 -0.02354 1.95501 A31 1.69709 0.00070 0.00308 -0.00837 -0.00721 1.68988 A32 1.86864 -0.00198 0.00021 -0.01718 -0.01661 1.85204 A33 1.95679 0.00083 0.02246 0.00947 0.03229 1.98908 A34 2.03104 -0.00030 0.00977 0.01154 0.02075 2.05179 D1 -0.09258 0.00053 0.00912 0.00175 0.01152 -0.08106 D2 -3.09546 -0.00017 -0.02644 -0.04834 -0.07403 3.11370 D3 2.95380 0.00068 0.01670 0.03624 0.05326 3.00707 D4 -0.04908 -0.00003 -0.01887 -0.01386 -0.03229 -0.08136 D5 -0.65408 -0.00348 -0.05233 -0.06182 -0.11122 -0.76531 D6 -3.08574 -0.00038 -0.00247 0.00365 0.00123 -3.08450 D7 1.15405 -0.00020 -0.02107 -0.00224 -0.02360 1.13045 D8 2.58028 -0.00351 -0.05840 -0.09508 -0.15102 2.42926 D9 0.14863 -0.00041 -0.00855 -0.02960 -0.03857 0.11006 D10 -1.89477 -0.00023 -0.02714 -0.03550 -0.06340 -1.95817 D11 0.05079 -0.00009 0.00905 -0.05222 -0.04338 0.00741 D12 -3.12242 0.00022 0.00722 0.00621 0.01321 -3.10921 D13 3.08970 -0.00004 0.01649 -0.01616 0.00055 3.09026 D14 -0.08350 0.00027 0.01466 0.04227 0.05714 -0.02636 D15 0.80238 0.00297 0.02973 0.05633 0.08479 0.88717 D16 -3.13135 0.00100 0.00780 0.02009 0.02769 -3.10366 D17 -1.17643 0.00158 0.02000 0.02874 0.04832 -1.12811 D18 -2.47272 0.00358 0.06254 0.10474 0.16681 -2.30590 D19 -0.12326 0.00160 0.04061 0.06849 0.10972 -0.01354 D20 1.83166 0.00219 0.05281 0.07714 0.13034 1.96200 D21 3.07492 0.00040 -0.01879 0.09891 0.08044 -3.12782 D22 -0.09309 0.00063 -0.01316 0.13136 0.11852 0.02544 D23 0.08420 -0.00038 -0.05717 0.04542 -0.01207 0.07213 D24 -3.08381 -0.00014 -0.05153 0.07787 0.02601 -3.05780 D25 -0.79033 -0.00281 -0.02503 -0.05695 -0.08028 -0.87061 D26 2.52390 -0.00322 -0.05752 -0.09809 -0.15428 2.36962 D27 -3.13244 -0.00083 -0.00041 -0.01910 -0.01861 3.13214 D28 0.18179 -0.00125 -0.03290 -0.06024 -0.09261 0.08918 D29 1.16564 -0.00207 -0.01044 -0.03377 -0.04355 1.12209 D30 -1.80331 -0.00248 -0.04292 -0.07491 -0.11756 -1.92087 D31 1.10187 -0.00048 -0.01045 0.00528 -0.00591 1.09596 D32 -0.98897 0.00046 0.00560 0.02232 0.02832 -0.96065 D33 -3.10234 -0.00023 -0.00389 0.01070 0.00695 -3.09538 D34 0.02771 -0.00048 -0.01368 -0.00689 -0.02088 0.00683 D35 -2.98781 -0.00061 -0.01737 -0.03536 -0.05382 -3.04163 D36 2.98505 0.00023 0.01739 0.03849 0.05727 3.04232 D37 -0.03048 0.00010 0.01369 0.01001 0.02433 -0.00615 D38 0.71744 0.00362 0.05457 0.07017 0.12179 0.83923 D39 -3.14001 0.00044 0.00455 0.00468 0.00922 -3.13079 D40 -1.07268 0.00072 0.01682 0.00884 0.02562 -1.04706 D41 -2.54215 0.00346 0.05946 0.09486 0.15217 -2.38997 D42 -0.11641 0.00028 0.00943 0.02936 0.03960 -0.07681 D43 1.95092 0.00056 0.02170 0.03352 0.05600 2.00692 D44 -1.06742 0.00065 0.01728 0.01220 0.02857 -1.03885 D45 -3.08932 0.00004 -0.00830 0.01027 0.00124 -3.08809 D46 1.00387 -0.00087 -0.00085 -0.00423 -0.00430 0.99957 D47 -1.01803 -0.00149 -0.02643 -0.00615 -0.03163 -1.04966 D48 3.12621 0.00011 0.00508 0.00229 0.00723 3.13344 D49 1.10431 -0.00051 -0.02050 0.00036 -0.02010 1.08421 D50 -0.02466 -0.00020 -0.00478 -0.01274 -0.01753 -0.04219 D51 1.92613 -0.00183 0.00327 -0.03324 -0.03023 1.89590 Item Value Threshold Converged? Maximum Force 0.014365 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.256437 0.001800 NO RMS Displacement 0.077799 0.001200 NO Predicted change in Energy=-5.691976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119410 0.205315 -0.094925 2 6 0 0.362584 0.195507 -0.124709 3 6 0 0.938093 1.536330 -0.557404 4 6 0 0.342468 2.650551 0.244506 5 6 0 -1.002831 2.639923 0.314027 6 6 0 -1.699313 1.549889 -0.386520 7 1 0 2.042249 1.546169 -0.625217 8 1 0 0.989044 3.427568 0.629998 9 1 0 -1.597649 3.422485 0.778293 10 1 0 -2.795620 1.586411 -0.312260 11 6 0 1.126999 -0.860440 0.128645 12 6 0 -1.863803 -0.877657 0.105613 13 1 0 -1.458363 -1.865805 0.272315 14 1 0 -2.944321 -0.878967 0.099361 15 1 0 2.209508 -0.840854 0.112823 16 1 0 0.739811 -1.843525 0.364863 17 16 0 -1.141103 1.815680 -2.209727 18 8 0 0.498750 1.712746 -1.931707 19 8 0 -1.595619 3.148542 -2.581426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482325 0.000000 3 C 2.493753 1.521920 0.000000 4 C 2.869056 2.482734 1.496435 0.000000 5 C 2.471467 2.834081 2.396768 1.347137 0.000000 6 C 1.493049 2.480789 2.642971 2.403855 1.471063 7 H 3.474937 2.212707 1.106280 2.205750 3.369123 8 H 3.918419 3.377611 2.233675 1.081860 2.165130 9 H 3.367701 3.882179 3.430985 2.155195 1.087085 10 H 2.182737 3.456015 3.742087 3.360056 2.171684 11 C 2.496431 1.327985 2.500171 3.599440 4.101595 12 C 1.329347 2.482242 3.757332 4.163553 3.627406 13 H 2.130561 2.778935 4.243342 4.862225 4.528888 14 H 2.131599 3.484296 4.619322 4.825095 4.024680 15 H 3.495615 2.131102 2.777896 3.961450 4.740825 16 H 2.804612 2.130641 3.509032 4.513212 4.810477 17 S 2.658220 3.038640 2.670443 2.986847 2.658539 18 O 2.874815 2.363429 1.453566 2.374828 2.856174 19 O 3.882274 4.311662 3.621546 3.462668 2.998956 6 7 8 9 10 6 C 0.000000 7 H 3.749170 0.000000 8 H 3.433111 2.494888 0.000000 9 H 2.207655 4.328886 2.590945 0.000000 10 H 1.099426 4.848148 4.312933 2.448593 0.000000 11 C 3.750083 2.682864 4.319422 5.117539 4.644181 12 C 2.482384 4.654706 5.191212 4.360569 2.667308 13 H 3.486988 4.970052 5.842734 5.314267 3.748037 14 H 2.772267 5.592153 5.856550 4.558176 2.503924 15 H 4.609109 2.504109 4.469501 5.754421 5.578855 16 H 4.246076 3.763858 5.283639 5.776288 4.972145 17 S 1.925183 3.566095 3.898685 3.423233 2.527919 18 O 2.691767 2.029052 3.121432 3.829125 3.673070 19 O 2.717362 4.430399 4.131777 3.370869 3.004891 11 12 13 14 15 11 C 0.000000 12 C 2.990940 0.000000 13 H 2.777678 1.081021 0.000000 14 H 4.071467 1.080537 1.792159 0.000000 15 H 1.082802 4.073484 3.811724 5.153988 0.000000 16 H 1.082667 2.789071 2.200235 3.817550 1.796909 17 S 4.215909 3.624522 4.451350 3.980529 4.866006 18 O 3.355747 4.054938 4.636166 4.764132 3.691568 19 O 5.552394 4.847926 5.771166 5.022594 6.136225 16 17 18 19 16 H 0.000000 17 S 4.853466 0.000000 18 O 4.240213 1.666436 0.000000 19 O 6.249447 1.456457 2.621074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079421 0.925352 -0.228875 2 6 0 1.520403 -0.439692 0.144595 3 6 0 0.402508 -1.463184 0.006695 4 6 0 -0.238455 -1.367116 -1.342103 5 6 0 -0.600833 -0.122256 -1.707865 6 6 0 -0.316944 0.962894 -0.756086 7 1 0 0.693366 -2.484900 0.315485 8 1 0 -0.455490 -2.274881 -1.889166 9 1 0 -1.156717 0.112286 -2.612154 10 1 0 -0.638802 1.959511 -1.090598 11 6 0 2.723484 -0.755774 0.609603 12 6 0 1.819002 2.016351 -0.055948 13 1 0 2.813797 2.009822 0.367075 14 1 0 1.489428 3.015921 -0.300491 15 1 0 3.027506 -1.763242 0.864632 16 1 0 3.510864 -0.034283 0.787509 17 16 0 -1.321440 0.418409 0.793382 18 8 0 -0.596225 -1.069445 0.986674 19 8 0 -2.712829 0.347666 0.368764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582166 0.9876147 0.8755069 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 351.8223120662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.003155 0.014962 -0.009934 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320368417090E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9991 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 0.004756096 0.000330306 -0.001530618 2 6 -0.001963266 0.001817077 -0.000927582 3 6 0.004394484 0.000743191 0.000445800 4 6 -0.002987555 0.003998193 0.001642682 5 6 0.005184586 0.011101645 0.005906367 6 6 -0.002842765 -0.001632111 -0.012734247 7 1 0.001130101 0.000820205 -0.001387559 8 1 -0.000762273 -0.001469407 0.001698087 9 1 0.000365488 -0.000780126 0.001415701 10 1 -0.002060229 0.000727209 -0.000284421 11 6 0.006033670 -0.006765485 0.001752974 12 6 -0.007813058 -0.008950786 -0.000054086 13 1 0.000566561 0.000192890 0.001079261 14 1 -0.000121728 0.000789935 0.000995024 15 1 -0.000419228 0.000554746 -0.000820961 16 1 -0.000451726 0.000679230 0.001626259 17 16 -0.011613466 0.000127534 0.001980346 18 8 0.007260912 -0.000862094 -0.002055838 19 8 0.001343398 -0.001422152 0.001252812 ------------------------------------------------------------------- Cartesian Forces: Max 0.012734247 RMS 0.003955252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011669146 RMS 0.002450434 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.04D-03 DEPred=-5.69D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 2.4000D+00 1.6713D+00 Trust test= 1.06D+00 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.00271 0.01124 Eigenvalues --- 0.01347 0.01764 0.02001 0.02278 0.02577 Eigenvalues --- 0.02856 0.04467 0.05634 0.05861 0.06141 Eigenvalues --- 0.07410 0.08765 0.11267 0.12305 0.13037 Eigenvalues --- 0.14894 0.15837 0.15999 0.16000 0.16003 Eigenvalues --- 0.16060 0.16340 0.18597 0.21055 0.21416 Eigenvalues --- 0.24942 0.25253 0.28528 0.29213 0.33680 Eigenvalues --- 0.33700 0.33752 0.33899 0.36380 0.37211 Eigenvalues --- 0.37230 0.37230 0.37271 0.37999 0.38809 Eigenvalues --- 0.41488 0.42871 0.46866 0.49826 0.53921 Eigenvalues --- 0.83742 RFO step: Lambda=-4.23510191D-03 EMin= 2.36680116D-03 Quartic linear search produced a step of 0.21420. Iteration 1 RMS(Cart)= 0.07875351 RMS(Int)= 0.01261431 Iteration 2 RMS(Cart)= 0.01420379 RMS(Int)= 0.00252268 Iteration 3 RMS(Cart)= 0.00045455 RMS(Int)= 0.00247920 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00247920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80119 0.00487 -0.00190 0.00735 0.00587 2.80706 R2 2.82145 0.00702 0.00146 0.01810 0.01996 2.84141 R3 2.51210 0.01092 -0.00629 0.01054 0.00425 2.51635 R4 2.87601 0.00506 0.00061 0.01182 0.01234 2.88835 R5 2.50953 0.00786 -0.00468 0.00047 -0.00421 2.50532 R6 2.82785 0.00612 0.00587 0.02173 0.02785 2.85570 R7 2.09057 0.00122 0.00093 0.00500 0.00593 2.09649 R8 2.74684 0.00284 -0.01294 -0.00742 -0.02064 2.72620 R9 2.54572 -0.00133 -0.00351 -0.00617 -0.00911 2.53661 R10 2.04442 -0.00091 -0.00177 -0.00531 -0.00708 2.03734 R11 2.77991 0.01167 0.00635 0.03580 0.04239 2.82229 R12 2.05429 -0.00016 0.00084 0.00093 0.00177 2.05607 R13 2.07761 0.00206 0.00315 0.01066 0.01381 2.09142 R14 3.63807 -0.00429 -0.03129 -0.06097 -0.09255 3.54552 R15 2.04620 -0.00040 -0.00012 -0.00253 -0.00265 2.04355 R16 2.04594 -0.00010 -0.00001 -0.00148 -0.00148 2.04446 R17 2.04283 0.00020 -0.00008 -0.00068 -0.00076 2.04208 R18 2.04192 0.00012 -0.00011 -0.00100 -0.00110 2.04082 R19 3.14911 0.00862 -0.00499 0.02476 0.01881 3.16791 R20 2.75231 -0.00204 0.00600 0.00566 0.01166 2.76397 A1 1.97181 -0.00093 -0.00279 -0.00504 -0.00841 1.96340 A2 2.16215 0.00244 -0.00105 0.00896 0.00752 2.16967 A3 2.14793 -0.00148 0.00443 -0.00185 0.00219 2.15012 A4 1.95837 0.00009 -0.00129 -0.00283 -0.00532 1.95305 A5 2.18575 0.00096 0.00040 0.00557 0.00547 2.19121 A6 2.13780 -0.00102 0.00245 -0.00084 0.00111 2.13891 A7 1.93169 -0.00024 -0.01293 -0.02363 -0.03819 1.89351 A8 1.98524 0.00020 -0.00067 0.00570 0.00509 1.99034 A9 1.83531 -0.00036 0.00823 0.00629 0.01542 1.85073 A10 2.00809 -0.00032 0.00082 0.00061 0.00140 2.00949 A11 1.87128 0.00075 0.00775 0.01836 0.02692 1.89821 A12 1.81588 0.00004 -0.00006 -0.00362 -0.00442 1.81146 A13 2.00343 0.00149 -0.00320 0.00130 -0.00305 2.00038 A14 2.08041 -0.00007 0.00153 0.00388 0.00485 2.08526 A15 2.19459 -0.00138 0.00373 -0.00098 0.00221 2.19680 A16 2.04213 -0.00117 -0.00234 -0.00931 -0.01230 2.02984 A17 2.16854 0.00024 0.00044 0.00248 0.00291 2.17145 A18 2.06887 0.00096 0.00254 0.00923 0.01175 2.08062 A19 1.97186 -0.00093 -0.01453 -0.02312 -0.04033 1.93153 A20 1.98671 0.00020 -0.00253 -0.00093 -0.00477 1.98194 A21 1.76876 0.00061 0.01603 0.02690 0.04428 1.81303 A22 1.99910 -0.00029 -0.00303 -0.01050 -0.01434 1.98476 A23 1.78382 0.00142 0.01280 0.02340 0.03746 1.82128 A24 1.92678 -0.00077 -0.00266 -0.00754 -0.01064 1.91613 A25 2.16312 -0.00066 0.00286 -0.00200 -0.00215 2.16098 A26 2.16251 -0.00020 0.00236 0.00061 -0.00003 2.16247 A27 1.95750 0.00087 -0.00517 0.00281 -0.00539 1.95211 A28 2.16267 -0.00028 0.00254 0.00186 -0.00923 2.15345 A29 2.16527 -0.00044 0.00253 0.00063 -0.01045 2.15482 A30 1.95501 0.00076 -0.00504 0.00395 -0.01524 1.93976 A31 1.68988 0.00118 -0.00154 -0.00284 -0.00534 1.68453 A32 1.85204 -0.00081 -0.00356 -0.01424 -0.01754 1.83449 A33 1.98908 -0.00127 0.00692 -0.00559 0.00133 1.99041 A34 2.05179 -0.00161 0.00444 0.00222 0.00619 2.05798 D1 -0.08106 0.00024 0.00247 -0.00671 -0.00398 -0.08504 D2 3.11370 -0.00028 -0.01586 -0.04651 -0.06240 3.05129 D3 3.00707 0.00082 0.01141 0.03552 0.04734 3.05440 D4 -0.08136 0.00030 -0.00692 -0.00428 -0.01108 -0.09245 D5 -0.76531 -0.00067 -0.02382 -0.02756 -0.05006 -0.81537 D6 -3.08450 0.00049 0.00026 0.01188 0.01231 -3.07220 D7 1.13045 0.00094 -0.00506 0.00483 -0.00020 1.13025 D8 2.42926 -0.00138 -0.03235 -0.06978 -0.10090 2.32835 D9 0.11006 -0.00022 -0.00826 -0.03034 -0.03854 0.07152 D10 -1.95817 0.00024 -0.01358 -0.03738 -0.05104 -2.00922 D11 0.00741 0.00060 -0.00929 0.15280 0.14161 0.14902 D12 -3.10921 -0.00128 0.00283 -0.19445 -0.19033 2.98365 D13 3.09026 0.00126 0.00012 0.19915 0.19798 -2.99495 D14 -0.02636 -0.00061 0.01224 -0.14809 -0.13395 -0.16031 D15 0.88717 0.00082 0.01816 0.03464 0.05215 0.93932 D16 -3.10366 0.00033 0.00593 0.01887 0.02451 -3.07915 D17 -1.12811 0.00025 0.01035 0.02104 0.03103 -1.09708 D18 -2.30590 0.00139 0.03573 0.07342 0.10870 -2.19720 D19 -0.01354 0.00090 0.02350 0.05764 0.08107 0.06752 D20 1.96200 0.00083 0.02792 0.05981 0.08758 2.04958 D21 -3.12782 -0.00027 0.01723 -0.10475 -0.08735 3.06802 D22 0.02544 -0.00117 0.02539 -0.26815 -0.24227 -0.21683 D23 0.07213 -0.00088 -0.00259 -0.14841 -0.15149 -0.07936 D24 -3.05780 -0.00178 0.00557 -0.31182 -0.30642 2.91897 D25 -0.87061 -0.00100 -0.01720 -0.02824 -0.04466 -0.91527 D26 2.36962 -0.00130 -0.03305 -0.07167 -0.10427 2.26535 D27 3.13214 -0.00078 -0.00399 -0.01467 -0.01829 3.11384 D28 0.08918 -0.00107 -0.01984 -0.05810 -0.07790 0.01128 D29 1.12209 -0.00114 -0.00933 -0.02268 -0.03174 1.09034 D30 -1.92087 -0.00144 -0.02518 -0.06611 -0.09135 -2.01222 D31 1.09596 0.00038 -0.00127 0.01347 0.01186 1.10782 D32 -0.96065 0.00048 0.00607 0.02886 0.03524 -0.92541 D33 -3.09538 0.00046 0.00149 0.02103 0.02248 -3.07290 D34 0.00683 -0.00023 -0.00447 -0.00711 -0.01170 -0.00487 D35 -3.04163 -0.00056 -0.01153 -0.03812 -0.04993 -3.09156 D36 3.04232 0.00019 0.01227 0.03993 0.05248 3.09480 D37 -0.00615 -0.00014 0.00521 0.00892 0.01425 0.00811 D38 0.83923 0.00111 0.02609 0.03684 0.06171 0.90094 D39 -3.13079 0.00018 0.00198 0.00170 0.00387 -3.12692 D40 -1.04706 0.00001 0.00549 0.00238 0.00770 -1.03936 D41 -2.38997 0.00139 0.03260 0.06571 0.09743 -2.29254 D42 -0.07681 0.00046 0.00848 0.03057 0.03959 -0.03722 D43 2.00692 0.00029 0.01200 0.03125 0.04342 2.05034 D44 -1.03885 -0.00052 0.00612 0.01748 0.02288 -1.01598 D45 -3.08809 0.00062 0.00027 0.02866 0.02829 -3.05980 D46 0.99957 -0.00083 -0.00092 0.00965 0.00919 1.00876 D47 -1.04966 0.00031 -0.00677 0.02083 0.01460 -1.03506 D48 3.13344 -0.00074 0.00155 0.00710 0.00861 -3.14113 D49 1.08421 0.00040 -0.00431 0.01829 0.01402 1.09823 D50 -0.04219 -0.00003 -0.00375 -0.02368 -0.02745 -0.06964 D51 1.89590 -0.00071 -0.00647 -0.04299 -0.04971 1.84619 Item Value Threshold Converged? Maximum Force 0.011669 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.482078 0.001800 NO RMS Displacement 0.086809 0.001200 NO Predicted change in Energy=-3.195021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119889 0.183928 -0.190539 2 6 0 0.365533 0.180318 -0.194979 3 6 0 0.937685 1.532206 -0.620659 4 6 0 0.336689 2.604991 0.257738 5 6 0 -1.004320 2.593662 0.315866 6 6 0 -1.692758 1.541485 -0.490049 7 1 0 2.044323 1.550780 -0.696889 8 1 0 0.983969 3.318007 0.742471 9 1 0 -1.602284 3.319761 0.862687 10 1 0 -2.796758 1.580368 -0.422729 11 6 0 1.134772 -0.849190 0.130616 12 6 0 -1.872424 -0.888450 0.047883 13 1 0 -1.471835 -1.831605 0.390997 14 1 0 -2.942485 -0.845928 0.187395 15 1 0 2.213497 -0.842087 0.054965 16 1 0 0.771364 -1.743024 0.619968 17 16 0 -1.151778 1.878947 -2.254591 18 8 0 0.495961 1.742458 -1.977821 19 8 0 -1.597786 3.243239 -2.535778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485432 0.000000 3 C 2.497291 1.528450 0.000000 4 C 2.860789 2.466743 1.511173 0.000000 5 C 2.465080 2.821646 2.403154 1.342316 0.000000 6 C 1.503611 2.485237 2.633700 2.410163 1.493494 7 H 3.483807 2.224503 1.109416 2.222316 3.377499 8 H 3.888338 3.332621 2.247076 1.078114 2.158694 9 H 3.342969 3.853189 3.441963 2.153248 1.088023 10 H 2.194504 3.465847 3.739994 3.366211 2.187492 11 C 2.500794 1.325756 2.504856 3.547459 4.057494 12 C 1.331596 2.491927 3.768717 4.138640 3.598683 13 H 2.127069 2.786956 4.259631 4.792900 4.450528 14 H 2.127274 3.484591 4.622141 4.760963 3.950160 15 H 3.496346 2.126677 2.778746 3.930123 4.714529 16 H 2.819025 2.127929 3.506272 4.384676 4.695995 17 S 2.671033 3.070761 2.675036 3.009065 2.672043 18 O 2.869558 2.373987 1.442641 2.401469 2.869911 19 O 3.884316 4.326135 3.608868 3.457352 2.984297 6 7 8 9 10 6 C 0.000000 7 H 3.742812 0.000000 8 H 3.440930 2.513802 0.000000 9 H 2.236146 4.342731 2.589046 0.000000 10 H 1.106734 4.848928 4.320992 2.470739 0.000000 11 C 3.754395 2.696646 4.214575 5.040591 4.654662 12 C 2.495242 4.673910 5.131833 4.294871 2.677859 13 H 3.493248 4.998739 5.716031 5.174561 3.749550 14 H 2.778577 5.603072 5.750087 4.427768 2.506073 15 H 4.608393 2.513904 4.392127 5.703821 5.585619 16 H 4.253473 3.768777 5.066975 5.596866 4.986346 17 S 1.876206 3.570601 3.951542 3.463571 2.480087 18 O 2.654119 2.018651 3.181272 3.867687 3.645076 19 O 2.662704 4.417113 4.173483 3.399329 2.944087 11 12 13 14 15 11 C 0.000000 12 C 3.008591 0.000000 13 H 2.797738 1.080620 0.000000 14 H 4.077654 1.079954 1.782083 0.000000 15 H 1.081398 4.086190 3.830632 5.157684 0.000000 16 H 1.081882 2.836758 2.256594 3.845071 1.791832 17 S 4.284887 3.671404 4.568344 4.073681 4.905421 18 O 3.401503 4.078529 4.717779 4.817760 3.709720 19 O 5.596830 4.880735 5.859685 5.093640 6.158548 16 17 18 19 16 H 0.000000 17 S 5.008018 0.000000 18 O 4.355794 1.676388 0.000000 19 O 6.358806 1.462628 2.635799 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068789 0.946260 -0.132462 2 6 0 1.523079 -0.430354 0.191676 3 6 0 0.403604 -1.456184 0.016725 4 6 0 -0.160565 -1.316674 -1.378228 5 6 0 -0.530396 -0.069580 -1.709578 6 6 0 -0.337902 0.977957 -0.662614 7 1 0 0.686488 -2.488174 0.309604 8 1 0 -0.268429 -2.192962 -1.996948 9 1 0 -0.996016 0.203203 -2.654344 10 1 0 -0.670108 1.986269 -0.975353 11 6 0 2.744471 -0.767034 0.582161 12 6 0 1.812804 2.039141 0.026288 13 1 0 2.862665 2.011917 0.280825 14 1 0 1.526468 3.013114 -0.342072 15 1 0 3.028197 -1.768865 0.874146 16 1 0 3.599703 -0.106899 0.524983 17 16 0 -1.377214 0.386884 0.783282 18 8 0 -0.618877 -1.096618 0.968808 19 8 0 -2.740729 0.298000 0.261548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6774077 0.9783358 0.8645450 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 351.5140322362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.013152 0.010055 -0.004667 Ang= -1.97 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) = -0.302763615537E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9991 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 0.003888498 0.002571941 -0.001505127 2 6 -0.005332339 0.005793578 -0.004380269 3 6 0.002145313 0.000420670 0.001446653 4 6 0.001480289 -0.003023214 -0.002132934 5 6 -0.002155466 0.003288769 0.001063345 6 6 -0.003194847 -0.000286183 0.001408114 7 1 -0.000749483 0.000838979 -0.000370528 8 1 0.000701327 -0.000064433 0.000400783 9 1 -0.000114006 -0.002030280 -0.001077891 10 1 0.000645768 0.000298232 0.000648094 11 6 0.007723278 -0.004156319 0.012299064 12 6 -0.004087304 0.000852681 0.020959449 13 1 0.001084244 -0.002965703 -0.007211187 14 1 -0.001796376 -0.001214503 -0.007703004 15 1 0.000586210 0.000566712 -0.000731448 16 1 -0.001651127 -0.003175071 -0.006223740 17 16 -0.008045957 0.004982321 -0.003062748 18 8 0.005664277 0.001654747 -0.004020671 19 8 0.003207701 -0.004352923 0.000194045 ------------------------------------------------------------------- Cartesian Forces: Max 0.020959449 RMS 0.004603518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010428847 RMS 0.002284918 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.76D-03 DEPred=-3.20D-03 R=-5.51D-01 Trust test=-5.51D-01 RLast= 6.56D-01 DXMaxT set to 8.36D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63534. Iteration 1 RMS(Cart)= 0.05561331 RMS(Int)= 0.00322680 Iteration 2 RMS(Cart)= 0.00334610 RMS(Int)= 0.00055686 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00055682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80706 0.00263 -0.00373 0.00000 -0.00379 2.80327 R2 2.84141 0.00191 -0.01268 0.00000 -0.01275 2.82866 R3 2.51635 0.00647 -0.00270 0.00000 -0.00270 2.51365 R4 2.88835 0.00218 -0.00784 0.00000 -0.00782 2.88054 R5 2.50532 0.01043 0.00268 0.00000 0.00268 2.50799 R6 2.85570 -0.00177 -0.01770 0.00000 -0.01773 2.83797 R7 2.09649 -0.00071 -0.00377 0.00000 -0.00377 2.09273 R8 2.72620 0.00382 0.01312 0.00000 0.01316 2.73936 R9 2.53661 0.00263 0.00579 0.00000 0.00569 2.54230 R10 2.03734 0.00056 0.00450 0.00000 0.00450 2.04184 R11 2.82229 -0.00018 -0.02693 0.00000 -0.02698 2.79531 R12 2.05607 -0.00183 -0.00113 0.00000 -0.00113 2.05494 R13 2.09142 -0.00059 -0.00877 0.00000 -0.00877 2.08265 R14 3.54552 0.00307 0.05880 0.00000 0.05884 3.60436 R15 2.04355 0.00064 0.00169 0.00000 0.00169 2.04523 R16 2.04446 0.00036 0.00094 0.00000 0.00094 2.04540 R17 2.04208 0.00070 0.00048 0.00000 0.00048 2.04256 R18 2.04082 0.00074 0.00070 0.00000 0.00070 2.04152 R19 3.16791 0.00521 -0.01195 0.00000 -0.01180 3.15612 R20 2.76397 -0.00508 -0.00741 0.00000 -0.00741 2.75656 A1 1.96340 -0.00010 0.00534 0.00000 0.00542 1.96881 A2 2.16967 0.00174 -0.00478 0.00000 -0.00468 2.16499 A3 2.15012 -0.00164 -0.00139 0.00000 -0.00129 2.14883 A4 1.95305 0.00025 0.00338 0.00000 0.00355 1.95660 A5 2.19121 0.00039 -0.00347 0.00000 -0.00338 2.18783 A6 2.13891 -0.00064 -0.00070 0.00000 -0.00061 2.13829 A7 1.89351 -0.00101 0.02426 0.00000 0.02450 1.91800 A8 1.99034 0.00065 -0.00324 0.00000 -0.00325 1.98709 A9 1.85073 0.00076 -0.00980 0.00000 -0.00994 1.84079 A10 2.00949 0.00017 -0.00089 0.00000 -0.00091 2.00859 A11 1.89821 0.00030 -0.01711 0.00000 -0.01722 1.88099 A12 1.81146 -0.00078 0.00281 0.00000 0.00292 1.81438 A13 2.00038 0.00134 0.00194 0.00000 0.00211 2.00250 A14 2.08526 -0.00111 -0.00308 0.00000 -0.00297 2.08229 A15 2.19680 -0.00023 -0.00141 0.00000 -0.00129 2.19550 A16 2.02984 -0.00025 0.00781 0.00000 0.00789 2.03773 A17 2.17145 0.00151 -0.00185 0.00000 -0.00182 2.16963 A18 2.08062 -0.00124 -0.00746 0.00000 -0.00743 2.07319 A19 1.93153 -0.00054 0.02562 0.00000 0.02600 1.95753 A20 1.98194 0.00027 0.00303 0.00000 0.00323 1.98517 A21 1.81303 0.00051 -0.02813 0.00000 -0.02834 1.78470 A22 1.98476 -0.00008 0.00911 0.00000 0.00921 1.99398 A23 1.82128 -0.00012 -0.02380 0.00000 -0.02398 1.79731 A24 1.91613 -0.00002 0.00676 0.00000 0.00683 1.92296 A25 2.16098 -0.00064 0.00136 0.00000 0.00205 2.16303 A26 2.16247 0.00038 0.00002 0.00000 0.00071 2.16318 A27 1.95211 0.00093 0.00342 0.00000 0.00411 1.95623 A28 2.15345 0.00101 0.00586 0.00000 0.00903 2.16248 A29 2.15482 0.00128 0.00664 0.00000 0.00982 2.16463 A30 1.93976 0.00080 0.00969 0.00000 0.01287 1.95264 A31 1.68453 0.00054 0.00340 0.00000 0.00355 1.68808 A32 1.83449 0.00155 0.01115 0.00000 0.01111 1.84560 A33 1.99041 -0.00155 -0.00084 0.00000 -0.00083 1.98958 A34 2.05798 -0.00163 -0.00393 0.00000 -0.00385 2.05414 D1 -0.08504 -0.00014 0.00253 0.00000 0.00249 -0.08255 D2 3.05129 0.00003 0.03965 0.00000 0.03967 3.09096 D3 3.05440 -0.00064 -0.03008 0.00000 -0.03015 3.02425 D4 -0.09245 -0.00047 0.00704 0.00000 0.00703 -0.08542 D5 -0.81537 0.00015 0.03181 0.00000 0.03164 -0.78373 D6 -3.07220 0.00050 -0.00782 0.00000 -0.00785 -3.08005 D7 1.13025 0.00005 0.00013 0.00000 0.00012 1.13037 D8 2.32835 0.00064 0.06411 0.00000 0.06394 2.39229 D9 0.07152 0.00098 0.02449 0.00000 0.02445 0.09597 D10 -2.00922 0.00054 0.03243 0.00000 0.03242 -1.97680 D11 0.14902 -0.00632 -0.08997 0.00000 -0.08980 0.05922 D12 2.98365 0.00696 0.12092 0.00000 0.12086 3.10452 D13 -2.99495 -0.00687 -0.12578 0.00000 -0.12572 -3.12067 D14 -0.16031 0.00642 0.08511 0.00000 0.08494 -0.07538 D15 0.93932 -0.00016 -0.03313 0.00000 -0.03305 0.90627 D16 -3.07915 -0.00027 -0.01557 0.00000 -0.01552 -3.09467 D17 -1.09708 -0.00041 -0.01971 0.00000 -0.01966 -1.11674 D18 -2.19720 -0.00032 -0.06906 0.00000 -0.06900 -2.26620 D19 0.06752 -0.00043 -0.05150 0.00000 -0.05147 0.01605 D20 2.04958 -0.00057 -0.05565 0.00000 -0.05561 1.99397 D21 3.06802 -0.00043 0.05549 0.00000 0.05545 3.12347 D22 -0.21683 0.00594 0.15392 0.00000 0.15386 -0.06297 D23 -0.07936 -0.00024 0.09625 0.00000 0.09631 0.01695 D24 2.91897 0.00612 0.19468 0.00000 0.19472 3.11369 D25 -0.91527 -0.00020 0.02837 0.00000 0.02827 -0.88700 D26 2.26535 -0.00025 0.06625 0.00000 0.06620 2.33154 D27 3.11384 -0.00034 0.01162 0.00000 0.01157 3.12541 D28 0.01128 -0.00039 0.04950 0.00000 0.04950 0.06078 D29 1.09034 0.00032 0.02017 0.00000 0.02014 1.11048 D30 -2.01222 0.00028 0.05804 0.00000 0.05806 -1.95416 D31 1.10782 -0.00024 -0.00754 0.00000 -0.00749 1.10034 D32 -0.92541 0.00039 -0.02239 0.00000 -0.02244 -0.94785 D33 -3.07290 0.00047 -0.01428 0.00000 -0.01427 -3.08717 D34 -0.00487 0.00028 0.00744 0.00000 0.00746 0.00258 D35 -3.09156 0.00001 0.03172 0.00000 0.03175 -3.05981 D36 3.09480 0.00031 -0.03334 0.00000 -0.03336 3.06144 D37 0.00811 0.00004 -0.00906 0.00000 -0.00907 -0.00096 D38 0.90094 0.00004 -0.03921 0.00000 -0.03905 0.86189 D39 -3.12692 -0.00013 -0.00246 0.00000 -0.00250 -3.12942 D40 -1.03936 -0.00027 -0.00489 0.00000 -0.00486 -1.04422 D41 -2.29254 0.00037 -0.06190 0.00000 -0.06179 -2.35433 D42 -0.03722 0.00021 -0.02515 0.00000 -0.02524 -0.06246 D43 2.05034 0.00007 -0.02759 0.00000 -0.02760 2.02274 D44 -1.01598 0.00013 -0.01454 0.00000 -0.01442 -1.03039 D45 -3.05980 0.00118 -0.01797 0.00000 -0.01786 -3.07766 D46 1.00876 -0.00030 -0.00584 0.00000 -0.00591 1.00285 D47 -1.03506 0.00075 -0.00927 0.00000 -0.00936 -1.04442 D48 -3.14113 -0.00047 -0.00547 0.00000 -0.00547 3.13659 D49 1.09823 0.00058 -0.00891 0.00000 -0.00891 1.08932 D50 -0.06964 0.00003 0.01744 0.00000 0.01745 -0.05219 D51 1.84619 0.00163 0.03158 0.00000 0.03162 1.87781 Item Value Threshold Converged? Maximum Force 0.010429 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.302161 0.001800 NO RMS Displacement 0.055388 0.001200 NO Predicted change in Energy=-8.779502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119402 0.197831 -0.130039 2 6 0 0.363864 0.190478 -0.150669 3 6 0 0.938221 1.535361 -0.580713 4 6 0 0.340586 2.635147 0.249155 5 6 0 -1.003108 2.624297 0.314541 6 6 0 -1.697041 1.547016 -0.424380 7 1 0 2.043295 1.548297 -0.651639 8 1 0 0.987755 3.390197 0.671693 9 1 0 -1.598890 3.387498 0.809583 10 1 0 -2.796161 1.584375 -0.352658 11 6 0 1.130577 -0.856094 0.129016 12 6 0 -1.866535 -0.881608 0.084318 13 1 0 -1.463558 -1.857399 0.316119 14 1 0 -2.945748 -0.870072 0.131940 15 1 0 2.212084 -0.840046 0.091120 16 1 0 0.749159 -1.813419 0.460071 17 16 0 -1.145023 1.839391 -2.226534 18 8 0 0.497839 1.724185 -1.948840 19 8 0 -1.596437 3.184430 -2.565535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483427 0.000000 3 C 2.495176 1.524315 0.000000 4 C 2.866333 2.477259 1.501792 0.000000 5 C 2.469598 2.829931 2.399171 1.345328 0.000000 6 C 1.496864 2.482427 2.639921 2.406160 1.479217 7 H 3.478286 2.217010 1.107424 2.211762 3.372218 8 H 3.908207 3.362101 2.238614 1.080494 2.162799 9 H 3.359579 3.872393 3.435152 2.154456 1.087427 10 H 2.187140 3.459697 3.741660 3.362363 2.177529 11 C 2.498054 1.327172 2.501954 3.581520 4.086583 12 C 1.330167 2.485813 3.761736 4.155252 3.617994 13 H 2.131073 2.784090 4.252490 4.841734 4.505288 14 H 2.131804 3.486855 4.623764 4.806276 4.002225 15 H 3.496413 2.129874 2.777885 3.950247 4.731708 16 H 2.808003 2.130037 3.511880 4.472266 4.773358 17 S 2.662830 3.050388 2.672278 2.994879 2.663321 18 O 2.872849 2.367198 1.449608 2.384484 2.861108 19 O 3.883165 4.317187 3.617104 3.460672 2.993430 6 7 8 9 10 6 C 0.000000 7 H 3.747234 0.000000 8 H 3.436106 2.501593 0.000000 9 H 2.218034 4.333976 2.590320 0.000000 10 H 1.102091 4.848817 4.316053 2.456729 0.000000 11 C 3.751881 2.687670 4.283210 5.091290 4.648352 12 C 2.487110 4.661849 5.171102 4.338537 2.671371 13 H 3.491833 4.983306 5.802812 5.269797 3.750853 14 H 2.776882 5.599380 5.823545 4.516650 2.506296 15 H 4.609238 2.506863 4.441960 5.736885 5.581871 16 H 4.249550 3.769856 5.213380 5.717083 4.977432 17 S 1.907345 3.567969 3.918350 3.438116 2.510518 18 O 2.678221 2.025364 3.143693 3.843408 3.663029 19 O 2.697367 4.425786 4.147292 3.381222 2.982673 11 12 13 14 15 11 C 0.000000 12 C 2.997554 0.000000 13 H 2.786962 1.080875 0.000000 14 H 4.076350 1.080324 1.790425 0.000000 15 H 1.082290 4.078837 3.820468 5.158081 0.000000 16 H 1.082381 2.802021 2.217831 3.827520 1.795475 17 S 4.241770 3.642039 4.498089 4.018233 4.880684 18 O 3.372785 4.063761 4.669568 4.787286 3.698020 19 O 5.569833 4.860796 5.808754 5.053316 6.144840 16 17 18 19 16 H 0.000000 17 S 4.914142 0.000000 18 O 4.287267 1.670145 0.000000 19 O 6.295602 1.458707 2.626523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076033 0.933063 -0.194106 2 6 0 1.521333 -0.436550 0.161458 3 6 0 0.402555 -1.460785 0.010412 4 6 0 -0.211260 -1.349369 -1.355675 5 6 0 -0.576075 -0.103577 -1.708975 6 6 0 -0.324152 0.969133 -0.722105 7 1 0 0.690330 -2.486288 0.313589 8 1 0 -0.389458 -2.246920 -1.930231 9 1 0 -1.099787 0.144011 -2.629260 10 1 0 -0.649549 1.970146 -1.048744 11 6 0 2.731395 -0.761188 0.599347 12 6 0 1.817898 2.024341 -0.026496 13 1 0 2.836092 2.011327 0.335997 14 1 0 1.506255 3.017453 -0.315821 15 1 0 3.027024 -1.767139 0.867708 16 1 0 3.549294 -0.058322 0.691906 17 16 0 -1.341733 0.407494 0.790196 18 8 0 -0.604668 -1.079075 0.980547 19 8 0 -2.723935 0.329754 0.330522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651232 0.9839895 0.8711365 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 351.6838968659 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004727 0.003557 -0.001565 Ang= -0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.008418 -0.006493 0.003099 Ang= 1.27 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) = -0.328854590305E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9990 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 0.004207053 0.000895747 -0.001457347 2 6 -0.002882900 0.003175943 -0.002096717 3 6 0.003370661 0.000695324 0.000704912 4 6 -0.001313724 0.001368528 0.000369357 5 6 0.002417980 0.008056513 0.004259457 6 6 -0.002727681 -0.000799238 -0.008018204 7 1 0.000423172 0.000835178 -0.001031975 8 1 -0.000248852 -0.000985438 0.001180597 9 1 0.000193108 -0.001301554 0.000530531 10 1 -0.001014008 0.000581609 0.000034858 11 6 0.006257964 -0.006105945 0.005732534 12 6 -0.006624149 -0.005751062 0.007770951 13 1 0.000746131 -0.000484741 -0.002077155 14 1 -0.000329652 0.000266275 -0.002252484 15 1 -0.000107908 0.000559852 -0.000776069 16 1 -0.000666982 -0.000307232 -0.001443924 17 16 -0.010425876 0.001780110 0.000354810 18 8 0.006685870 0.000043709 -0.002736062 19 8 0.002039793 -0.002523577 0.000951930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010425876 RMS 0.003414854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008885623 RMS 0.001960624 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00249 0.00872 0.01222 Eigenvalues --- 0.01737 0.01933 0.02272 0.02571 0.02859 Eigenvalues --- 0.03122 0.04435 0.05626 0.05906 0.06215 Eigenvalues --- 0.07316 0.08646 0.11176 0.12271 0.12951 Eigenvalues --- 0.14715 0.15752 0.15903 0.16000 0.16000 Eigenvalues --- 0.16006 0.16288 0.18615 0.19959 0.21206 Eigenvalues --- 0.24955 0.25013 0.28504 0.28764 0.33656 Eigenvalues --- 0.33708 0.33746 0.33929 0.35973 0.37216 Eigenvalues --- 0.37230 0.37230 0.37283 0.37653 0.38772 Eigenvalues --- 0.40592 0.42799 0.46848 0.47283 0.53416 Eigenvalues --- 0.73932 RFO step: Lambda=-3.88682012D-03 EMin= 2.24297804D-03 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.05439020 RMS(Int)= 0.00340247 Iteration 2 RMS(Cart)= 0.00363478 RMS(Int)= 0.00183690 Iteration 3 RMS(Cart)= 0.00002048 RMS(Int)= 0.00183680 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80327 0.00403 0.00000 0.01494 0.01515 2.81842 R2 2.82866 0.00510 0.00001 0.02951 0.02980 2.85847 R3 2.51365 0.00889 0.00000 0.02285 0.02285 2.53651 R4 2.88054 0.00394 0.00000 0.01980 0.01967 2.90020 R5 2.50799 0.00852 0.00000 0.00835 0.00835 2.51634 R6 2.83797 0.00317 0.00001 0.03117 0.03135 2.86932 R7 2.09273 0.00050 0.00000 0.00630 0.00630 2.09903 R8 2.73936 0.00313 -0.00001 -0.00778 -0.00803 2.73133 R9 2.54230 0.00008 0.00000 0.00097 0.00144 2.54374 R10 2.04184 -0.00038 0.00000 -0.00626 -0.00626 2.03557 R11 2.79531 0.00721 0.00001 0.05289 0.05314 2.84845 R12 2.05494 -0.00078 0.00000 -0.00132 -0.00132 2.05362 R13 2.08265 0.00103 0.00000 0.01460 0.01460 2.09725 R14 3.60436 -0.00194 -0.00002 -0.08907 -0.08925 3.51511 R15 2.04523 -0.00007 0.00000 -0.00349 -0.00349 2.04174 R16 2.04540 0.00007 0.00000 -0.00205 -0.00205 2.04336 R17 2.04256 0.00027 0.00000 -0.00061 -0.00061 2.04195 R18 2.04152 0.00023 0.00000 -0.00096 -0.00096 2.04055 R19 3.15612 0.00734 0.00001 0.04631 0.04563 3.20174 R20 2.75656 -0.00318 0.00000 0.00159 0.00160 2.75815 A1 1.96881 -0.00061 0.00000 -0.00691 -0.00718 1.96164 A2 2.16499 0.00219 0.00000 0.01639 0.01594 2.18093 A3 2.14883 -0.00158 0.00000 -0.00789 -0.00832 2.14051 A4 1.95660 0.00009 0.00000 -0.00346 -0.00411 1.95249 A5 2.18783 0.00087 0.00000 0.00889 0.00851 2.19634 A6 2.13829 -0.00095 0.00000 -0.00384 -0.00420 2.13410 A7 1.91800 -0.00053 -0.00001 -0.03855 -0.03947 1.87853 A8 1.98709 0.00035 0.00000 0.01168 0.01178 1.99886 A9 1.84079 0.00009 0.00000 0.01266 0.01321 1.85399 A10 2.00859 -0.00014 0.00000 0.00053 0.00073 2.00932 A11 1.88099 0.00058 0.00001 0.02674 0.02727 1.90826 A12 1.81438 -0.00027 0.00000 -0.00751 -0.00799 1.80638 A13 2.00250 0.00141 0.00000 0.00333 0.00261 2.00511 A14 2.08229 -0.00045 0.00000 0.00115 0.00042 2.08272 A15 2.19550 -0.00094 0.00000 0.00052 -0.00020 2.19531 A16 2.03773 -0.00083 0.00000 -0.01536 -0.01562 2.02210 A17 2.16963 0.00070 0.00000 0.01101 0.01067 2.18030 A18 2.07319 0.00015 0.00000 0.00755 0.00719 2.08038 A19 1.95753 -0.00083 -0.00001 -0.03791 -0.03934 1.91819 A20 1.98517 0.00022 0.00000 -0.00050 -0.00143 1.98374 A21 1.78470 0.00062 0.00001 0.04297 0.04379 1.82849 A22 1.99398 -0.00022 0.00000 -0.01825 -0.01858 1.97540 A23 1.79731 0.00090 0.00001 0.03505 0.03568 1.83299 A24 1.92296 -0.00054 0.00000 -0.00959 -0.00989 1.91307 A25 2.16303 -0.00061 0.00000 -0.00396 -0.00712 2.15591 A26 2.16318 -0.00026 0.00000 0.00042 -0.00274 2.16045 A27 1.95623 0.00093 0.00000 0.00886 0.00568 1.96191 A28 2.16248 -0.00032 0.00000 0.00455 -0.00552 2.15697 A29 2.16463 -0.00036 0.00000 0.00337 -0.00669 2.15794 A30 1.95264 0.00094 0.00000 0.01254 0.00233 1.95496 A31 1.68808 0.00097 0.00000 -0.00280 -0.00347 1.68461 A32 1.84560 0.00000 0.00000 -0.01578 -0.01572 1.82988 A33 1.98958 -0.00138 0.00000 -0.01349 -0.01354 1.97605 A34 2.05414 -0.00166 0.00000 0.00051 0.00008 2.05422 D1 -0.08255 0.00012 0.00000 -0.00703 -0.00697 -0.08952 D2 3.09096 -0.00015 -0.00002 -0.06250 -0.06294 3.02803 D3 3.02425 0.00029 0.00001 0.04262 0.04326 3.06751 D4 -0.08542 0.00002 0.00000 -0.01285 -0.01271 -0.09813 D5 -0.78373 -0.00041 -0.00001 -0.04427 -0.04368 -0.82741 D6 -3.08005 0.00049 0.00000 0.01841 0.01854 -3.06150 D7 1.13037 0.00063 0.00000 0.00346 0.00336 1.13373 D8 2.39229 -0.00066 -0.00003 -0.09395 -0.09312 2.29916 D9 0.09597 0.00023 -0.00001 -0.03126 -0.03090 0.06507 D10 -1.97680 0.00038 -0.00001 -0.04622 -0.04609 -2.02289 D11 0.05922 -0.00190 0.00004 -0.16150 -0.16099 -0.10177 D12 3.10452 0.00171 -0.00005 0.12504 0.12402 -3.05465 D13 -3.12067 -0.00169 0.00005 -0.10676 -0.10574 3.05677 D14 -0.07538 0.00193 -0.00004 0.17977 0.17927 0.10389 D15 0.90627 0.00049 0.00001 0.04988 0.04963 0.95589 D16 -3.09467 0.00012 0.00001 0.02613 0.02585 -3.06882 D17 -1.11674 0.00002 0.00001 0.03048 0.03023 -1.08651 D18 -2.26620 0.00079 0.00003 0.10380 0.10356 -2.16264 D19 0.01605 0.00041 0.00002 0.08004 0.07977 0.09582 D20 1.99397 0.00032 0.00002 0.08440 0.08416 2.07813 D21 3.12347 -0.00033 -0.00002 -0.13796 -0.13762 2.98585 D22 -0.06297 0.00142 -0.00007 0.02181 0.02184 -0.04114 D23 0.01695 -0.00064 -0.00004 -0.19895 -0.19909 -0.18213 D24 3.11369 0.00111 -0.00008 -0.03918 -0.03963 3.07406 D25 -0.88700 -0.00075 -0.00001 -0.04267 -0.04230 -0.92930 D26 2.33154 -0.00096 -0.00003 -0.10903 -0.10887 2.22267 D27 3.12541 -0.00063 0.00000 -0.02419 -0.02408 3.10134 D28 0.06078 -0.00084 -0.00002 -0.09056 -0.09065 -0.02987 D29 1.11048 -0.00060 -0.00001 -0.03309 -0.03306 1.07742 D30 -1.95416 -0.00081 -0.00002 -0.09945 -0.09963 -2.05379 D31 1.10034 0.00015 0.00000 0.01592 0.01565 1.11598 D32 -0.94785 0.00044 0.00001 0.04124 0.04141 -0.90645 D33 -3.08717 0.00046 0.00001 0.03131 0.03116 -3.05601 D34 0.00258 -0.00006 0.00000 -0.00943 -0.00954 -0.00696 D35 -3.05981 -0.00033 -0.00001 -0.05758 -0.05785 -3.11766 D36 3.06144 0.00019 0.00001 0.06197 0.06204 3.12348 D37 -0.00096 -0.00008 0.00000 0.01382 0.01374 0.01278 D38 0.86189 0.00076 0.00002 0.05527 0.05469 0.91658 D39 -3.12942 0.00008 0.00000 0.00112 0.00151 -3.12790 D40 -1.04422 -0.00010 0.00000 0.00270 0.00258 -1.04164 D41 -2.35433 0.00105 0.00003 0.10088 0.10031 -2.25403 D42 -0.06246 0.00037 0.00001 0.04673 0.04713 -0.01533 D43 2.02274 0.00019 0.00001 0.04831 0.04820 2.07094 D44 -1.03039 -0.00029 0.00001 0.02665 0.02619 -1.00420 D45 -3.07766 0.00082 0.00001 0.04661 0.04615 -3.03151 D46 1.00285 -0.00064 0.00000 0.01370 0.01407 1.01692 D47 -1.04442 0.00048 0.00000 0.03366 0.03404 -1.01038 D48 3.13659 -0.00064 0.00000 0.00768 0.00773 -3.13887 D49 1.08932 0.00047 0.00000 0.02764 0.02769 1.11701 D50 -0.05219 0.00002 -0.00001 -0.03272 -0.03280 -0.08499 D51 1.87781 0.00011 -0.00001 -0.05601 -0.05609 1.82172 Item Value Threshold Converged? Maximum Force 0.008886 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.272296 0.001800 NO RMS Displacement 0.054506 0.001200 NO Predicted change in Energy=-2.579806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117356 0.190591 -0.150501 2 6 0 0.374040 0.189036 -0.162511 3 6 0 0.943322 1.533537 -0.635379 4 6 0 0.348126 2.619527 0.243166 5 6 0 -0.995952 2.615398 0.316616 6 6 0 -1.694920 1.547828 -0.485757 7 1 0 2.049696 1.557801 -0.730936 8 1 0 1.003700 3.317617 0.736328 9 1 0 -1.590437 3.330160 0.879365 10 1 0 -2.800785 1.593743 -0.404225 11 6 0 1.155717 -0.822383 0.210511 12 6 0 -1.885236 -0.871451 0.139484 13 1 0 -1.493459 -1.864496 0.306722 14 1 0 -2.962599 -0.868362 0.066834 15 1 0 2.225232 -0.837677 0.057990 16 1 0 0.782061 -1.757596 0.604164 17 16 0 -1.185418 1.857749 -2.247687 18 8 0 0.483372 1.711466 -1.993999 19 8 0 -1.607629 3.227378 -2.523634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491445 0.000000 3 C 2.506991 1.534721 0.000000 4 C 2.863973 2.464251 1.518379 0.000000 5 C 2.472373 2.827309 2.416093 1.346090 0.000000 6 C 1.512636 2.496277 2.642520 2.419484 1.507337 7 H 3.498054 2.237062 1.110758 2.229681 3.389963 8 H 3.881189 3.315479 2.251259 1.077179 2.160527 9 H 3.337862 3.848550 3.455754 2.160503 1.086730 10 H 2.206161 3.480107 3.751719 3.374461 2.195635 11 C 2.514618 1.331590 2.512171 3.535536 4.057004 12 C 1.342261 2.513993 3.792772 4.145550 3.602821 13 H 2.138666 2.815090 4.286268 4.847880 4.507446 14 H 2.138584 3.507685 4.638798 4.812210 4.008326 15 H 3.503383 2.128302 2.783292 3.938284 4.729339 16 H 2.823603 2.131583 3.520515 4.413369 4.729386 17 S 2.679970 3.092648 2.690015 3.022649 2.680593 18 O 2.876434 2.384133 1.445358 2.418216 2.888674 19 O 3.885126 4.328214 3.597492 3.442330 2.969123 6 7 8 9 10 6 C 0.000000 7 H 3.752647 0.000000 8 H 3.450825 2.518714 0.000000 9 H 2.247483 4.357165 2.598107 0.000000 10 H 1.109817 4.861604 4.329747 2.475417 0.000000 11 C 3.772110 2.711235 4.176026 5.023180 4.676481 12 C 2.506004 4.705590 5.123520 4.276431 2.685336 13 H 3.508927 5.034164 5.768419 5.227024 3.764833 14 H 2.783944 5.625461 5.805357 4.491172 2.511980 15 H 4.621026 2.528148 4.383920 5.710066 5.602347 16 H 4.271906 3.792261 5.081768 5.620475 5.008503 17 S 1.860118 3.585591 3.978416 3.480013 2.465251 18 O 2.654529 2.017996 3.210163 3.895776 3.650606 19 O 2.642243 4.401962 4.177862 3.404595 2.929894 11 12 13 14 15 11 C 0.000000 12 C 3.042178 0.000000 13 H 2.848401 1.080554 0.000000 14 H 4.121078 1.079815 1.791145 0.000000 15 H 1.080444 4.111414 3.865862 5.187929 0.000000 16 H 1.081297 2.848798 2.297366 3.886121 1.796468 17 S 4.325131 3.692812 4.524932 3.993378 4.920772 18 O 3.425244 4.102866 4.689209 4.772553 3.707137 19 O 5.613572 4.895882 5.826760 5.032053 6.154695 16 17 18 19 16 H 0.000000 17 S 5.007468 0.000000 18 O 4.344427 1.694289 0.000000 19 O 6.351668 1.459552 2.636434 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067923 0.949828 -0.146432 2 6 0 1.533349 -0.427052 0.188213 3 6 0 0.408653 -1.461368 0.044622 4 6 0 -0.152026 -1.338967 -1.361127 5 6 0 -0.533342 -0.096805 -1.712682 6 6 0 -0.354348 0.968180 -0.661096 7 1 0 0.687298 -2.491372 0.353216 8 1 0 -0.223436 -2.218321 -1.979149 9 1 0 -0.974710 0.171242 -2.668886 10 1 0 -0.695161 1.971034 -0.992493 11 6 0 2.770626 -0.766838 0.544336 12 6 0 1.810794 2.061881 -0.031783 13 1 0 2.799543 2.077946 0.403779 14 1 0 1.429122 3.056845 -0.206060 15 1 0 3.037738 -1.746897 0.912434 16 1 0 3.594953 -0.068867 0.594588 17 16 0 -1.386897 0.402235 0.778900 18 8 0 -0.609071 -1.086620 1.000059 19 8 0 -2.737774 0.271554 0.241922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659417 0.9747567 0.8584033 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8496463419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.003145 0.006517 -0.006550 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318458479514E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9991 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 -0.001802899 -0.002151486 0.005980864 2 6 -0.004115211 0.004257774 0.001218567 3 6 -0.003407084 0.001081249 0.002354447 4 6 -0.003595468 -0.005868703 -0.003884936 5 6 0.001713500 -0.003325803 -0.003447069 6 6 0.000626380 -0.000191271 0.010416739 7 1 -0.002119079 0.000273834 0.000264419 8 1 0.000781337 0.000504081 -0.000218500 9 1 0.000177921 -0.001900469 -0.001847413 10 1 0.002283131 -0.000298816 0.001162177 11 6 -0.000661679 -0.004447890 -0.007109724 12 6 0.005009144 0.003781024 -0.015680423 13 1 0.001013568 0.001360877 0.004580565 14 1 -0.000164237 0.001965793 0.004555746 15 1 0.001327272 0.002464805 0.004519386 16 1 -0.000621412 0.000138561 0.000600141 17 16 0.000084450 0.002319003 -0.001546009 18 8 0.001545123 0.001166713 -0.000295249 19 8 0.001925244 -0.001129277 -0.001623729 ------------------------------------------------------------------- Cartesian Forces: Max 0.015680423 RMS 0.003670296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010389163 RMS 0.002145667 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 1.04D-03 DEPred=-2.58D-03 R=-4.03D-01 Trust test=-4.03D-01 RLast= 5.38D-01 DXMaxT set to 4.18D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60504. Iteration 1 RMS(Cart)= 0.03306145 RMS(Int)= 0.00113881 Iteration 2 RMS(Cart)= 0.00133512 RMS(Int)= 0.00043744 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00043743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81842 -0.00505 -0.00917 0.00000 -0.00922 2.80921 R2 2.85847 -0.00466 -0.01803 0.00000 -0.01810 2.84037 R3 2.53651 -0.01039 -0.01383 0.00000 -0.01383 2.52268 R4 2.90020 -0.00286 -0.01190 0.00000 -0.01187 2.88834 R5 2.51634 0.00087 -0.00505 0.00000 -0.00505 2.51129 R6 2.86932 -0.00659 -0.01897 0.00000 -0.01900 2.85032 R7 2.09903 -0.00213 -0.00381 0.00000 -0.00381 2.09522 R8 2.73133 -0.00113 0.00486 0.00000 0.00492 2.73625 R9 2.54374 -0.00436 -0.00087 0.00000 -0.00099 2.54276 R10 2.03557 0.00070 0.00379 0.00000 0.00379 2.03936 R11 2.84845 -0.00789 -0.03215 0.00000 -0.03221 2.81624 R12 2.05362 -0.00230 0.00080 0.00000 0.00080 2.05442 R13 2.09725 -0.00220 -0.00883 0.00000 -0.00883 2.08842 R14 3.51511 0.00399 0.05400 0.00000 0.05403 3.56915 R15 2.04174 0.00064 0.00211 0.00000 0.00211 2.04385 R16 2.04336 0.00031 0.00124 0.00000 0.00124 2.04459 R17 2.04195 -0.00017 0.00037 0.00000 0.00037 2.04232 R18 2.04055 -0.00014 0.00058 0.00000 0.00058 2.04114 R19 3.20174 -0.00153 -0.02761 0.00000 -0.02744 3.17430 R20 2.75815 -0.00131 -0.00097 0.00000 -0.00097 2.75719 A1 1.96164 0.00036 0.00434 0.00000 0.00441 1.96604 A2 2.18093 -0.00035 -0.00964 0.00000 -0.00954 2.17139 A3 2.14051 -0.00001 0.00503 0.00000 0.00514 2.14565 A4 1.95249 0.00010 0.00249 0.00000 0.00265 1.95514 A5 2.19634 -0.00070 -0.00515 0.00000 -0.00506 2.19128 A6 2.13410 0.00059 0.00254 0.00000 0.00263 2.13672 A7 1.87853 -0.00086 0.02388 0.00000 0.02410 1.90263 A8 1.99886 0.00041 -0.00713 0.00000 -0.00715 1.99172 A9 1.85399 0.00076 -0.00799 0.00000 -0.00812 1.84587 A10 2.00932 0.00036 -0.00044 0.00000 -0.00049 2.00883 A11 1.90826 0.00066 -0.01650 0.00000 -0.01663 1.89163 A12 1.80638 -0.00123 0.00484 0.00000 0.00496 1.81134 A13 2.00511 0.00081 -0.00158 0.00000 -0.00141 2.00370 A14 2.08272 -0.00090 -0.00026 0.00000 -0.00009 2.08263 A15 2.19531 0.00009 0.00012 0.00000 0.00029 2.19560 A16 2.02210 0.00073 0.00945 0.00000 0.00951 2.03162 A17 2.18030 0.00096 -0.00645 0.00000 -0.00637 2.17393 A18 2.08038 -0.00168 -0.00435 0.00000 -0.00426 2.07611 A19 1.91819 0.00013 0.02380 0.00000 0.02414 1.94234 A20 1.98374 0.00004 0.00087 0.00000 0.00109 1.98483 A21 1.82849 -0.00022 -0.02650 0.00000 -0.02670 1.80179 A22 1.97540 -0.00003 0.01124 0.00000 0.01132 1.98672 A23 1.83299 -0.00060 -0.02159 0.00000 -0.02174 1.81124 A24 1.91307 0.00062 0.00599 0.00000 0.00606 1.91912 A25 2.15591 0.00023 0.00431 0.00000 0.00507 2.16098 A26 2.16045 -0.00049 0.00166 0.00000 0.00241 2.16286 A27 1.96191 0.00068 -0.00344 0.00000 -0.00268 1.95923 A28 2.15697 -0.00023 0.00334 0.00000 0.00575 2.16272 A29 2.15794 0.00019 0.00405 0.00000 0.00646 2.16440 A30 1.95496 0.00119 -0.00141 0.00000 0.00100 1.95597 A31 1.68461 -0.00107 0.00210 0.00000 0.00226 1.68688 A32 1.82988 0.00324 0.00951 0.00000 0.00950 1.83938 A33 1.97605 -0.00110 0.00819 0.00000 0.00820 1.98425 A34 2.05422 -0.00097 -0.00005 0.00000 0.00006 2.05427 D1 -0.08952 -0.00058 0.00422 0.00000 0.00420 -0.08532 D2 3.02803 -0.00092 0.03808 0.00000 0.03818 3.06621 D3 3.06751 0.00001 -0.02617 0.00000 -0.02633 3.04118 D4 -0.09813 -0.00033 0.00769 0.00000 0.00765 -0.09048 D5 -0.82741 0.00113 0.02643 0.00000 0.02629 -0.80112 D6 -3.06150 0.00103 -0.01122 0.00000 -0.01125 -3.07276 D7 1.13373 0.00039 -0.00203 0.00000 -0.00201 1.13172 D8 2.29916 0.00055 0.05634 0.00000 0.05614 2.35531 D9 0.06507 0.00045 0.01870 0.00000 0.01861 0.08367 D10 -2.02289 -0.00018 0.02789 0.00000 0.02785 -1.99503 D11 -0.10177 0.00371 0.09740 0.00000 0.09745 -0.00432 D12 -3.05465 -0.00443 -0.07504 0.00000 -0.07496 -3.12961 D13 3.05677 0.00435 0.06398 0.00000 0.06390 3.12067 D14 0.10389 -0.00379 -0.10846 0.00000 -0.10851 -0.00462 D15 0.95589 -0.00075 -0.03003 0.00000 -0.02997 0.92593 D16 -3.06882 -0.00068 -0.01564 0.00000 -0.01557 -3.08439 D17 -1.08651 -0.00149 -0.01829 0.00000 -0.01823 -1.10474 D18 -2.16264 -0.00040 -0.06266 0.00000 -0.06260 -2.22524 D19 0.09582 -0.00033 -0.04827 0.00000 -0.04820 0.04763 D20 2.07813 -0.00114 -0.05092 0.00000 -0.05086 2.02728 D21 2.98585 0.00465 0.08326 0.00000 0.08320 3.06906 D22 -0.04114 -0.00027 -0.01321 0.00000 -0.01326 -0.05440 D23 -0.18213 0.00427 0.12045 0.00000 0.12051 -0.06163 D24 3.07406 -0.00066 0.02398 0.00000 0.02404 3.09810 D25 -0.92930 0.00055 0.02559 0.00000 0.02550 -0.90380 D26 2.22267 0.00033 0.06587 0.00000 0.06583 2.28850 D27 3.10134 0.00045 0.01457 0.00000 0.01454 3.11588 D28 -0.02987 0.00023 0.05485 0.00000 0.05486 0.02499 D29 1.07742 0.00133 0.02000 0.00000 0.01999 1.09741 D30 -2.05379 0.00111 0.06028 0.00000 0.06032 -1.99347 D31 1.11598 0.00030 -0.00947 0.00000 -0.00940 1.10658 D32 -0.90645 0.00057 -0.02505 0.00000 -0.02509 -0.93154 D33 -3.05601 0.00051 -0.01885 0.00000 -0.01882 -3.07483 D34 -0.00696 0.00037 0.00577 0.00000 0.00580 -0.00116 D35 -3.11766 -0.00001 0.03500 0.00000 0.03506 -3.08259 D36 3.12348 0.00060 -0.03754 0.00000 -0.03755 3.08593 D37 0.01278 0.00022 -0.00831 0.00000 -0.00829 0.00449 D38 0.91658 -0.00073 -0.03309 0.00000 -0.03296 0.88363 D39 -3.12790 -0.00059 -0.00092 0.00000 -0.00101 -3.12891 D40 -1.04164 -0.00024 -0.00156 0.00000 -0.00153 -1.04317 D41 -2.25403 -0.00033 -0.06069 0.00000 -0.06055 -2.31458 D42 -0.01533 -0.00019 -0.02851 0.00000 -0.02860 -0.04393 D43 2.07094 0.00017 -0.02916 0.00000 -0.02913 2.04181 D44 -1.00420 0.00004 -0.01584 0.00000 -0.01573 -1.01994 D45 -3.03151 0.00075 -0.02792 0.00000 -0.02781 -3.05932 D46 1.01692 -0.00016 -0.00851 0.00000 -0.00860 1.00832 D47 -1.01038 0.00056 -0.02059 0.00000 -0.02068 -1.03106 D48 -3.13887 -0.00021 -0.00467 0.00000 -0.00468 3.13963 D49 1.11701 0.00050 -0.01675 0.00000 -0.01676 1.10024 D50 -0.08499 -0.00015 0.01984 0.00000 0.01986 -0.06513 D51 1.82172 0.00266 0.03394 0.00000 0.03395 1.85567 Item Value Threshold Converged? Maximum Force 0.010389 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.164105 0.001800 NO RMS Displacement 0.033050 0.001200 NO Predicted change in Energy=-7.732095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118705 0.194959 -0.138211 2 6 0 0.367754 0.189767 -0.155361 3 6 0 0.940423 1.534579 -0.602199 4 6 0 0.343592 2.629250 0.246638 5 6 0 -1.000211 2.621292 0.315088 6 6 0 -1.696332 1.547434 -0.448596 7 1 0 2.046099 1.551874 -0.682742 8 1 0 0.994304 3.362616 0.697623 9 1 0 -1.595493 3.366188 0.837265 10 1 0 -2.798134 1.588298 -0.373085 11 6 0 1.140526 -0.843914 0.161418 12 6 0 -1.874108 -0.878259 0.106011 13 1 0 -1.475989 -1.861582 0.312394 14 1 0 -2.954195 -0.869445 0.106387 15 1 0 2.218800 -0.837360 0.077415 16 1 0 0.762999 -1.793349 0.517323 17 16 0 -1.161040 1.846648 -2.234980 18 8 0 0.492240 1.719067 -1.966634 19 8 0 -1.601055 3.201804 -2.549205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486567 0.000000 3 C 2.499975 1.528442 0.000000 4 C 2.865693 2.472502 1.508322 0.000000 5 C 2.471156 2.829305 2.405914 1.345569 0.000000 6 C 1.503057 2.487911 2.641257 2.411425 1.490292 7 H 3.486218 2.224929 1.108740 2.218787 3.379249 8 H 3.898394 3.344715 2.243693 1.079185 2.161940 9 H 3.351950 3.863845 3.443504 2.156843 1.087152 10 H 2.194776 3.467874 3.745957 3.367207 2.184763 11 C 2.504627 1.328917 2.506069 3.564440 4.076030 12 C 1.334944 2.496986 3.774246 4.152179 3.613069 13 H 2.135430 2.797538 4.267252 4.845903 4.508052 14 H 2.135838 3.496539 4.631357 4.809983 4.005852 15 H 3.500159 2.129681 2.778888 3.944924 4.730834 16 H 2.814943 2.131072 3.515667 4.450680 4.758031 17 S 2.669514 3.067129 2.679460 3.005796 2.669979 18 O 2.874227 2.373808 1.447960 2.397728 2.871877 19 O 3.884156 4.321929 3.609651 3.453434 2.983652 6 7 8 9 10 6 C 0.000000 7 H 3.749751 0.000000 8 H 3.442126 2.508080 0.000000 9 H 2.229680 4.343195 2.593562 0.000000 10 H 1.105142 4.854257 4.321714 2.464180 0.000000 11 C 3.760110 2.696752 4.243087 5.066313 4.659871 12 C 2.494630 4.679284 5.153912 4.315981 2.677174 13 H 3.499864 5.004707 5.791632 5.255411 3.757609 14 H 2.780562 5.611457 5.818122 4.507864 2.508934 15 H 4.614346 2.513186 4.418579 5.726780 5.590742 16 H 4.259359 3.778495 5.164299 5.682048 4.990995 17 S 1.888712 3.575203 3.942567 3.454915 2.492684 18 O 2.669035 2.022575 3.170424 3.864387 3.658287 19 O 2.675552 4.416750 4.159765 3.390462 2.961739 11 12 13 14 15 11 C 0.000000 12 C 3.015338 0.000000 13 H 2.811511 1.080748 0.000000 14 H 4.095170 1.080123 1.792168 0.000000 15 H 1.081561 4.093212 3.841316 5.173175 0.000000 16 H 1.081953 2.821506 2.249382 3.852271 1.796327 17 S 4.275401 3.662488 4.509909 4.009309 4.896364 18 O 3.393782 4.079407 4.678562 4.782857 3.700604 19 O 5.588522 4.875617 5.817411 5.045614 6.148599 16 17 18 19 16 H 0.000000 17 S 4.952441 0.000000 18 O 4.310501 1.679768 0.000000 19 O 6.320118 1.459041 2.630547 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072901 0.939804 -0.175563 2 6 0 1.526217 -0.432712 0.171693 3 6 0 0.405172 -1.461079 0.023865 4 6 0 -0.188486 -1.345623 -1.357901 5 6 0 -0.560094 -0.101369 -1.710457 6 6 0 -0.336121 0.969060 -0.698040 7 1 0 0.689546 -2.488309 0.329210 8 1 0 -0.325010 -2.237019 -1.950702 9 1 0 -1.051955 0.153559 -2.645862 10 1 0 -0.667797 1.970779 -1.026504 11 6 0 2.747703 -0.763523 0.577348 12 6 0 1.815602 2.039326 -0.028863 13 1 0 2.823017 2.038752 0.362457 14 1 0 1.475799 3.035014 -0.273414 15 1 0 3.030243 -1.761246 0.884745 16 1 0 3.568981 -0.063287 0.653470 17 16 0 -1.359424 0.405659 0.786098 18 8 0 -0.606005 -1.081971 0.988430 19 8 0 -2.730171 0.306709 0.296138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653793 0.9801742 0.8658268 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 351.3346085807 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001208 0.002464 -0.002582 Ang= -0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001938 -0.004051 0.003968 Ang= 0.69 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) = -0.336516841332E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9990 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 0.001664435 -0.000700288 0.001455244 2 6 -0.003340233 0.003410065 -0.000772966 3 6 0.000503459 0.000888606 0.001234059 4 6 -0.002146522 -0.001555703 -0.001268628 5 6 0.002013159 0.003311018 0.001260155 6 6 -0.001133012 -0.000285152 -0.001161409 7 1 -0.000609242 0.000617367 -0.000547239 8 1 0.000137985 -0.000419041 0.000594653 9 1 0.000201610 -0.001585699 -0.000407384 10 1 0.000346563 0.000236910 0.000466855 11 6 0.003632107 -0.005103776 0.000631874 12 6 -0.002047228 -0.001663855 -0.001361565 13 1 0.000837645 0.000443538 0.000509280 14 1 0.000009881 0.000939384 0.000437971 15 1 0.000289453 0.001197178 0.001391523 16 1 -0.000661240 -0.000108489 -0.000647259 17 16 -0.006324680 0.001902667 -0.000036720 18 8 0.004622328 0.000469839 -0.001742343 19 8 0.002003531 -0.001994570 -0.000036100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324680 RMS 0.001850764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005347010 RMS 0.000922107 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00370 0.01178 0.01427 Eigenvalues --- 0.01765 0.01936 0.02270 0.02568 0.02867 Eigenvalues --- 0.04085 0.04770 0.05614 0.05951 0.06349 Eigenvalues --- 0.07268 0.08495 0.11139 0.12303 0.12846 Eigenvalues --- 0.14655 0.15147 0.15955 0.16001 0.16003 Eigenvalues --- 0.16017 0.16281 0.18563 0.20185 0.21118 Eigenvalues --- 0.24738 0.25027 0.27680 0.29308 0.33647 Eigenvalues --- 0.33709 0.33757 0.33964 0.36055 0.37230 Eigenvalues --- 0.37230 0.37232 0.37357 0.37491 0.38784 Eigenvalues --- 0.40544 0.42762 0.46836 0.48160 0.54412 Eigenvalues --- 0.72226 RFO step: Lambda=-1.83105419D-03 EMin= 2.37218815D-03 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.05570011 RMS(Int)= 0.01151129 Iteration 2 RMS(Cart)= 0.01277827 RMS(Int)= 0.00053644 Iteration 3 RMS(Cart)= 0.00044706 RMS(Int)= 0.00028654 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80921 0.00031 0.00000 0.00807 0.00813 2.81734 R2 2.84037 0.00114 0.00000 0.01797 0.01803 2.85840 R3 2.52268 0.00083 0.00000 0.01102 0.01102 2.53370 R4 2.88834 0.00116 0.00000 0.01199 0.01197 2.90031 R5 2.51129 0.00535 0.00000 0.01734 0.01734 2.52863 R6 2.85032 -0.00079 0.00000 0.01368 0.01374 2.86405 R7 2.09522 -0.00056 0.00000 0.00106 0.00106 2.09627 R8 2.73625 0.00136 0.00000 0.00049 0.00041 2.73666 R9 2.54276 -0.00170 0.00000 0.00484 0.00499 2.54775 R10 2.03936 0.00005 0.00000 -0.00184 -0.00184 2.03753 R11 2.81624 0.00103 0.00000 0.02913 0.02920 2.84545 R12 2.05442 -0.00139 0.00000 -0.00518 -0.00518 2.04924 R13 2.08842 -0.00030 0.00000 0.00615 0.00615 2.09457 R14 3.56915 0.00003 0.00000 -0.04571 -0.04576 3.52339 R15 2.04385 0.00019 0.00000 -0.00177 -0.00177 2.04208 R16 2.04459 0.00011 0.00000 -0.00130 -0.00130 2.04330 R17 2.04232 0.00000 0.00000 -0.00068 -0.00068 2.04164 R18 2.04114 0.00000 0.00000 -0.00080 -0.00080 2.04034 R19 3.17430 0.00375 0.00000 0.04216 0.04195 3.21625 R20 2.75719 -0.00245 0.00000 -0.00393 -0.00393 2.75325 A1 1.96604 -0.00019 0.00000 -0.00193 -0.00201 1.96403 A2 2.17139 0.00114 0.00000 0.01287 0.01272 2.18411 A3 2.14565 -0.00094 0.00000 -0.01055 -0.01069 2.13497 A4 1.95514 0.00005 0.00000 -0.00098 -0.00119 1.95395 A5 2.19128 0.00028 0.00000 0.00528 0.00508 2.19636 A6 2.13672 -0.00033 0.00000 -0.00397 -0.00417 2.13256 A7 1.90263 -0.00070 0.00000 -0.02374 -0.02398 1.87865 A8 1.99172 0.00038 0.00000 0.01167 0.01168 2.00340 A9 1.84587 0.00040 0.00000 0.00834 0.00849 1.85436 A10 2.00883 0.00006 0.00000 -0.00100 -0.00092 2.00791 A11 1.89163 0.00063 0.00000 0.01657 0.01681 1.90844 A12 1.81134 -0.00067 0.00000 -0.00875 -0.00890 1.80244 A13 2.00370 0.00114 0.00000 0.00638 0.00616 2.00986 A14 2.08263 -0.00063 0.00000 -0.00428 -0.00468 2.07795 A15 2.19560 -0.00050 0.00000 0.00017 -0.00023 2.19536 A16 2.03162 -0.00020 0.00000 -0.01074 -0.01080 2.02082 A17 2.17393 0.00080 0.00000 0.01497 0.01472 2.18865 A18 2.07611 -0.00058 0.00000 -0.00236 -0.00262 2.07350 A19 1.94234 -0.00050 0.00000 -0.02117 -0.02154 1.92080 A20 1.98483 0.00015 0.00000 0.00093 0.00056 1.98538 A21 1.80179 0.00033 0.00000 0.02220 0.02242 1.82422 A22 1.98672 -0.00015 0.00000 -0.01377 -0.01391 1.97281 A23 1.81124 0.00037 0.00000 0.01808 0.01825 1.82949 A24 1.91912 -0.00012 0.00000 -0.00032 -0.00042 1.91871 A25 2.16098 -0.00045 0.00000 -0.00677 -0.00818 2.15279 A26 2.16286 -0.00041 0.00000 -0.00412 -0.00553 2.15733 A27 1.95923 0.00087 0.00000 0.01232 0.01091 1.97013 A28 2.16272 -0.00065 0.00000 -0.00642 -0.00682 2.15590 A29 2.16440 -0.00051 0.00000 -0.00579 -0.00619 2.15821 A30 1.95597 0.00117 0.00000 0.01289 0.01249 1.96846 A31 1.68688 0.00018 0.00000 0.00122 0.00102 1.68789 A32 1.83938 0.00122 0.00000 0.00087 0.00089 1.84027 A33 1.98425 -0.00127 0.00000 -0.01954 -0.01949 1.96475 A34 2.05427 -0.00143 0.00000 -0.00739 -0.00752 2.04676 D1 -0.08532 -0.00015 0.00000 -0.00627 -0.00630 -0.09162 D2 3.06621 -0.00045 0.00000 -0.04297 -0.04321 3.02300 D3 3.04118 0.00019 0.00000 0.02235 0.02262 3.06380 D4 -0.09048 -0.00012 0.00000 -0.01435 -0.01429 -0.10477 D5 -0.80112 0.00016 0.00000 -0.02047 -0.02035 -0.82148 D6 -3.07276 0.00069 0.00000 0.01716 0.01718 -3.05558 D7 1.13172 0.00055 0.00000 0.00301 0.00292 1.13464 D8 2.35531 -0.00019 0.00000 -0.04884 -0.04857 2.30674 D9 0.08367 0.00033 0.00000 -0.01120 -0.01104 0.07263 D10 -1.99503 0.00020 0.00000 -0.02536 -0.02529 -2.02033 D11 -0.00432 0.00032 -0.00001 0.01922 0.01914 0.01482 D12 -3.12961 -0.00072 0.00000 -0.03745 -0.03751 3.11607 D13 3.12067 0.00069 0.00000 0.05079 0.05085 -3.11166 D14 -0.00462 -0.00034 0.00001 -0.00588 -0.00580 -0.01042 D15 0.92593 0.00002 0.00000 0.02597 0.02595 0.95188 D16 -3.08439 -0.00019 0.00000 0.01344 0.01333 -3.07107 D17 -1.10474 -0.00057 0.00000 0.01384 0.01376 -1.09098 D18 -2.22524 0.00033 0.00000 0.06141 0.06136 -2.16388 D19 0.04763 0.00011 0.00000 0.04888 0.04873 0.09636 D20 2.02728 -0.00027 0.00000 0.04928 0.04917 2.07644 D21 3.06906 0.00164 0.00000 0.29557 0.29558 -2.91854 D22 -0.05440 0.00076 0.00000 0.18925 0.18936 0.13496 D23 -0.06163 0.00129 -0.00001 0.25523 0.25512 0.19349 D24 3.09810 0.00041 0.00000 0.14891 0.14889 -3.03619 D25 -0.90380 -0.00027 0.00000 -0.02223 -0.02216 -0.92596 D26 2.28850 -0.00048 0.00000 -0.06811 -0.06806 2.22044 D27 3.11588 -0.00021 0.00000 -0.01632 -0.01635 3.09953 D28 0.02499 -0.00043 0.00000 -0.06220 -0.06224 -0.03725 D29 1.09741 0.00017 0.00000 -0.01601 -0.01607 1.08135 D30 -1.99347 -0.00004 0.00000 -0.06189 -0.06196 -2.05543 D31 1.10658 0.00017 0.00000 0.00956 0.00947 1.11606 D32 -0.93154 0.00048 0.00000 0.02477 0.02474 -0.90680 D33 -3.07483 0.00046 0.00000 0.02240 0.02230 -3.05253 D34 -0.00116 0.00009 0.00000 -0.00358 -0.00362 -0.00478 D35 -3.08259 -0.00019 0.00000 -0.04037 -0.04064 -3.12324 D36 3.08593 0.00032 0.00000 0.04561 0.04570 3.13163 D37 0.00449 0.00004 0.00000 0.00882 0.00868 0.01317 D38 0.88363 0.00020 0.00000 0.02588 0.02576 0.90939 D39 -3.12891 -0.00017 0.00000 -0.00412 -0.00387 -3.13278 D40 -1.04317 -0.00015 0.00000 -0.00015 -0.00014 -1.04331 D41 -2.31458 0.00052 0.00000 0.06117 0.06085 -2.25372 D42 -0.04393 0.00015 0.00000 0.03116 0.03123 -0.01271 D43 2.04181 0.00016 0.00000 0.03513 0.03495 2.07677 D44 -1.01994 -0.00017 0.00000 0.01671 0.01662 -1.00332 D45 -3.05932 0.00080 0.00000 0.03697 0.03688 -3.02244 D46 1.00832 -0.00045 0.00000 0.00901 0.00913 1.01745 D47 -1.03106 0.00052 0.00000 0.02928 0.02940 -1.00166 D48 3.13963 -0.00047 0.00000 0.00309 0.00310 -3.14045 D49 1.10024 0.00050 0.00000 0.02335 0.02337 1.12362 D50 -0.06513 -0.00003 0.00000 -0.01932 -0.01933 -0.08446 D51 1.85567 0.00108 0.00000 -0.02327 -0.02328 1.83240 Item Value Threshold Converged? Maximum Force 0.005347 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.476016 0.001800 NO RMS Displacement 0.065144 0.001200 NO Predicted change in Energy=-1.163240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117973 0.184850 -0.171524 2 6 0 0.372731 0.181294 -0.193429 3 6 0 0.942970 1.528798 -0.656676 4 6 0 0.353016 2.606577 0.230660 5 6 0 -0.992558 2.606598 0.314909 6 6 0 -1.699009 1.545436 -0.486423 7 1 0 2.047291 1.556330 -0.757980 8 1 0 1.015869 3.296534 0.727778 9 1 0 -1.586129 3.310978 0.887155 10 1 0 -2.802302 1.592667 -0.391230 11 6 0 1.159238 -0.838698 0.169220 12 6 0 -1.888197 -0.876333 0.108333 13 1 0 -1.493745 -1.849643 0.361943 14 1 0 -2.966874 -0.841200 0.139620 15 1 0 2.223413 -0.740467 0.329312 16 1 0 0.787410 -1.825409 0.408563 17 16 0 -1.198941 1.869798 -2.253079 18 8 0 0.479614 1.719241 -2.015445 19 8 0 -1.604347 3.242514 -2.525158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490870 0.000000 3 C 2.507798 1.534776 0.000000 4 C 2.861874 2.462161 1.515591 0.000000 5 C 2.473299 2.829227 2.419070 1.348209 0.000000 6 C 1.512599 2.497766 2.647511 2.418891 1.505746 7 H 3.499112 2.239105 1.109300 2.225082 3.390403 8 H 3.878737 3.311642 2.246535 1.078212 2.163389 9 H 3.333564 3.847041 3.457733 2.165053 1.084409 10 H 2.206169 3.480221 3.755209 3.372060 2.191314 11 C 2.519812 1.338092 2.516727 3.538883 4.064667 12 C 1.340774 2.514246 3.792809 4.143508 3.602173 13 H 2.136576 2.813694 4.288242 4.825521 4.484583 14 H 2.137293 3.508472 4.640889 4.787183 3.976928 15 H 3.503129 2.132586 2.785905 3.835468 4.641715 16 H 2.829864 2.135699 3.522732 4.456775 4.777002 17 S 2.679267 3.092468 2.693059 3.019995 2.679558 18 O 2.882132 2.386724 1.448179 2.418342 2.895729 19 O 3.889146 4.326300 3.594005 3.439508 2.973997 6 7 8 9 10 6 C 0.000000 7 H 3.756144 0.000000 8 H 3.451259 2.509904 0.000000 9 H 2.239776 4.357407 2.606915 0.000000 10 H 1.108399 4.863576 4.328252 2.462912 0.000000 11 C 3.779357 2.717444 4.175247 5.027155 4.681821 12 C 2.500898 4.707060 5.121536 4.269822 2.679760 13 H 3.505484 5.039227 5.737171 5.188101 3.758868 14 H 2.774066 5.629892 5.773128 4.439126 2.496517 15 H 4.612609 2.547253 4.232530 5.589097 5.587531 16 H 4.283208 3.792662 5.136963 5.678487 5.020851 17 S 1.864497 3.587702 3.978249 3.476778 2.472660 18 O 2.667304 2.016276 3.209470 3.902052 3.664023 19 O 2.654331 4.393244 4.177325 3.413049 2.951397 11 12 13 14 15 11 C 0.000000 12 C 3.048276 0.000000 13 H 2.845605 1.080390 0.000000 14 H 4.126219 1.079702 1.799026 0.000000 15 H 1.080623 4.119785 3.879252 5.194728 0.000000 16 H 1.081268 2.854777 2.281759 3.890455 1.801523 17 S 4.331801 3.686811 4.556258 4.024935 5.019435 18 O 3.431867 4.105359 4.720493 4.804003 3.819540 19 O 5.617239 4.897014 5.854712 5.063027 6.218029 16 17 18 19 16 H 0.000000 17 S 4.968348 0.000000 18 O 4.305241 1.701965 0.000000 19 O 6.325430 1.456959 2.631171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067753 0.951313 -0.134940 2 6 0 1.530341 -0.425759 0.200284 3 6 0 0.408064 -1.461339 0.046641 4 6 0 -0.145327 -1.333767 -1.358528 5 6 0 -0.525777 -0.090140 -1.713941 6 6 0 -0.349321 0.974113 -0.663466 7 1 0 0.681490 -2.492173 0.351869 8 1 0 -0.208504 -2.213738 -1.978367 9 1 0 -0.957363 0.185674 -2.669768 10 1 0 -0.684181 1.975620 -1.000217 11 6 0 2.771630 -0.768550 0.563861 12 6 0 1.804374 2.064635 -0.010125 13 1 0 2.826601 2.067669 0.339569 14 1 0 1.452462 3.048564 -0.281787 15 1 0 3.117358 -1.791542 0.605179 16 1 0 3.554279 -0.051621 0.770289 17 16 0 -1.393088 0.404493 0.772651 18 8 0 -0.616787 -1.092783 1.001140 19 8 0 -2.741109 0.259861 0.239123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649805 0.9736638 0.8566759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6955062674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003455 0.005275 -0.004227 Ang= -0.87 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) = -0.321764469151E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9991 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 -0.001002886 -0.003452059 -0.003291955 2 6 0.000897718 -0.002454569 0.000078381 3 6 -0.004554328 0.002156268 0.003705689 4 6 -0.006060153 -0.003502487 -0.002203579 5 6 0.005009965 -0.004417437 -0.003536324 6 6 0.002305946 0.000259773 0.007684476 7 1 -0.001396290 -0.000270321 0.000294705 8 1 0.000111192 0.000666770 -0.000402266 9 1 0.000418591 -0.000662500 -0.001224601 10 1 0.001785028 -0.000521465 0.000566545 11 6 -0.005774701 0.006385118 0.003780149 12 6 0.004529371 0.006062505 0.000448690 13 1 0.000329624 -0.000031675 -0.001284850 14 1 0.000191588 0.000176946 -0.000501713 15 1 0.001089566 -0.001295746 -0.006006653 16 1 -0.000490964 0.000592315 0.001218804 17 16 0.002340700 -0.000180174 -0.000694890 18 8 -0.000739254 0.000009357 0.002750624 19 8 0.001009286 0.000479382 -0.001381230 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684476 RMS 0.002840770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008093893 RMS 0.002056528 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 DE= 1.48D-03 DEPred=-1.16D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.20D-01 DXMaxT set to 2.09D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72394. Iteration 1 RMS(Cart)= 0.04618587 RMS(Int)= 0.00337677 Iteration 2 RMS(Cart)= 0.00346017 RMS(Int)= 0.00006216 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00005740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81734 -0.00594 -0.00589 0.00000 -0.00590 2.81144 R2 2.85840 -0.00450 -0.01305 0.00000 -0.01307 2.84533 R3 2.53370 -0.00809 -0.00798 0.00000 -0.00798 2.52572 R4 2.90031 -0.00367 -0.00867 0.00000 -0.00866 2.89164 R5 2.52863 -0.00765 -0.01255 0.00000 -0.01255 2.51608 R6 2.86405 -0.00474 -0.00994 0.00000 -0.00996 2.85410 R7 2.09627 -0.00142 -0.00076 0.00000 -0.00076 2.09551 R8 2.73666 -0.00370 -0.00030 0.00000 -0.00028 2.73638 R9 2.54775 -0.00730 -0.00361 0.00000 -0.00364 2.54410 R10 2.03753 0.00031 0.00133 0.00000 0.00133 2.03886 R11 2.84545 -0.00634 -0.02114 0.00000 -0.02116 2.82429 R12 2.04924 -0.00131 0.00375 0.00000 0.00375 2.05299 R13 2.09457 -0.00175 -0.00446 0.00000 -0.00446 2.09012 R14 3.52339 0.00210 0.03313 0.00000 0.03314 3.55653 R15 2.04208 0.00007 0.00128 0.00000 0.00128 2.04336 R16 2.04330 -0.00010 0.00094 0.00000 0.00094 2.04424 R17 2.04164 -0.00015 0.00049 0.00000 0.00049 2.04213 R18 2.04034 -0.00020 0.00058 0.00000 0.00058 2.04092 R19 3.21625 -0.00374 -0.03037 0.00000 -0.03032 3.18592 R20 2.75325 0.00043 0.00285 0.00000 0.00285 2.75610 A1 1.96403 -0.00014 0.00146 0.00000 0.00147 1.96550 A2 2.18411 -0.00069 -0.00921 0.00000 -0.00918 2.17493 A3 2.13497 0.00083 0.00774 0.00000 0.00777 2.14273 A4 1.95395 0.00008 0.00086 0.00000 0.00090 1.95485 A5 2.19636 -0.00083 -0.00368 0.00000 -0.00364 2.19272 A6 2.13256 0.00074 0.00302 0.00000 0.00306 2.13561 A7 1.87865 0.00003 0.01736 0.00000 0.01741 1.89606 A8 2.00340 -0.00010 -0.00845 0.00000 -0.00846 1.99494 A9 1.85436 -0.00007 -0.00615 0.00000 -0.00618 1.84818 A10 2.00791 0.00039 0.00067 0.00000 0.00065 2.00856 A11 1.90844 0.00062 -0.01217 0.00000 -0.01221 1.89622 A12 1.80244 -0.00088 0.00645 0.00000 0.00648 1.80891 A13 2.00986 0.00005 -0.00446 0.00000 -0.00441 2.00545 A14 2.07795 0.00003 0.00339 0.00000 0.00347 2.08142 A15 2.19536 -0.00007 0.00017 0.00000 0.00025 2.19561 A16 2.02082 0.00108 0.00782 0.00000 0.00783 2.02865 A17 2.18865 -0.00020 -0.01066 0.00000 -0.01061 2.17804 A18 2.07350 -0.00088 0.00190 0.00000 0.00195 2.07544 A19 1.92080 0.00047 0.01559 0.00000 0.01566 1.93646 A20 1.98538 -0.00017 -0.00040 0.00000 -0.00033 1.98505 A21 1.82422 -0.00052 -0.01623 0.00000 -0.01628 1.80794 A22 1.97281 0.00016 0.01007 0.00000 0.01010 1.98291 A23 1.82949 -0.00028 -0.01321 0.00000 -0.01325 1.81625 A24 1.91871 0.00029 0.00030 0.00000 0.00032 1.91903 A25 2.15279 0.00032 0.00592 0.00000 0.00621 2.15900 A26 2.15733 -0.00046 0.00400 0.00000 0.00429 2.16162 A27 1.97013 0.00041 -0.00790 0.00000 -0.00761 1.96252 A28 2.15590 -0.00035 0.00493 0.00000 0.00502 2.16091 A29 2.15821 -0.00010 0.00448 0.00000 0.00456 2.16277 A30 1.96846 0.00050 -0.00904 0.00000 -0.00896 1.95950 A31 1.68789 -0.00179 -0.00074 0.00000 -0.00070 1.68720 A32 1.84027 0.00254 -0.00064 0.00000 -0.00065 1.83962 A33 1.96475 -0.00076 0.01411 0.00000 0.01410 1.97885 A34 2.04676 0.00027 0.00544 0.00000 0.00547 2.05222 D1 -0.09162 -0.00021 0.00456 0.00000 0.00457 -0.08705 D2 3.02300 -0.00028 0.03128 0.00000 0.03133 3.05433 D3 3.06380 0.00007 -0.01637 0.00000 -0.01643 3.04737 D4 -0.10477 0.00001 0.01034 0.00000 0.01033 -0.09444 D5 -0.82148 0.00105 0.01474 0.00000 0.01471 -0.80676 D6 -3.05558 0.00058 -0.01243 0.00000 -0.01244 -3.06802 D7 1.13464 0.00067 -0.00211 0.00000 -0.00210 1.13254 D8 2.30674 0.00076 0.03516 0.00000 0.03511 2.34185 D9 0.07263 0.00029 0.00799 0.00000 0.00796 0.08059 D10 -2.02033 0.00038 0.01831 0.00000 0.01830 -2.00203 D11 0.01482 -0.00122 -0.01386 0.00000 -0.01384 0.00098 D12 3.11607 0.00021 0.02715 0.00000 0.02717 -3.13995 D13 -3.11166 -0.00090 -0.03681 0.00000 -0.03683 3.13470 D14 -0.01042 0.00053 0.00420 0.00000 0.00418 -0.00623 D15 0.95188 -0.00082 -0.01878 0.00000 -0.01878 0.93310 D16 -3.07107 -0.00035 -0.00965 0.00000 -0.00962 -3.08069 D17 -1.09098 -0.00152 -0.00996 0.00000 -0.00994 -1.10093 D18 -2.16388 -0.00072 -0.04442 0.00000 -0.04441 -2.20829 D19 0.09636 -0.00026 -0.03528 0.00000 -0.03525 0.06111 D20 2.07644 -0.00142 -0.03559 0.00000 -0.03557 2.04087 D21 -2.91854 -0.00527 -0.21398 0.00000 -0.21400 -3.13254 D22 0.13496 -0.00114 -0.13709 0.00000 -0.13710 -0.00214 D23 0.19349 -0.00535 -0.18469 0.00000 -0.18467 0.00882 D24 -3.03619 -0.00123 -0.10779 0.00000 -0.10778 3.13922 D25 -0.92596 0.00067 0.01605 0.00000 0.01603 -0.90993 D26 2.22044 0.00056 0.04927 0.00000 0.04926 2.26971 D27 3.09953 0.00048 0.01183 0.00000 0.01184 3.11137 D28 -0.03725 0.00038 0.04506 0.00000 0.04507 0.00782 D29 1.08135 0.00092 0.01163 0.00000 0.01164 1.09299 D30 -2.05543 0.00082 0.04485 0.00000 0.04487 -2.01056 D31 1.11606 0.00074 -0.00686 0.00000 -0.00684 1.10921 D32 -0.90680 0.00043 -0.01791 0.00000 -0.01790 -0.92470 D33 -3.05253 0.00016 -0.01614 0.00000 -0.01612 -3.06865 D34 -0.00478 0.00015 0.00262 0.00000 0.00263 -0.00215 D35 -3.12324 0.00007 0.02942 0.00000 0.02948 -3.09376 D36 3.13163 0.00026 -0.03308 0.00000 -0.03310 3.09853 D37 0.01317 0.00018 -0.00628 0.00000 -0.00626 0.00691 D38 0.90939 -0.00060 -0.01865 0.00000 -0.01863 0.89076 D39 -3.13278 -0.00031 0.00280 0.00000 0.00275 -3.13003 D40 -1.04331 -0.00006 0.00010 0.00000 0.00010 -1.04321 D41 -2.25372 -0.00051 -0.04405 0.00000 -0.04399 -2.29772 D42 -0.01271 -0.00023 -0.02261 0.00000 -0.02262 -0.03532 D43 2.07677 0.00003 -0.02530 0.00000 -0.02527 2.05150 D44 -1.00332 -0.00053 -0.01203 0.00000 -0.01201 -1.01533 D45 -3.02244 0.00027 -0.02670 0.00000 -0.02668 -3.04912 D46 1.01745 -0.00034 -0.00661 0.00000 -0.00663 1.01082 D47 -1.00166 0.00046 -0.02128 0.00000 -0.02131 -1.02297 D48 -3.14045 -0.00017 -0.00225 0.00000 -0.00225 3.14048 D49 1.12362 0.00063 -0.01692 0.00000 -0.01692 1.10669 D50 -0.08446 -0.00014 0.01400 0.00000 0.01400 -0.07047 D51 1.83240 0.00162 0.01685 0.00000 0.01685 1.84925 Item Value Threshold Converged? Maximum Force 0.008094 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.345409 0.001800 NO RMS Displacement 0.047195 0.001200 NO Predicted change in Energy=-2.456653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118755 0.192180 -0.147401 2 6 0 0.368871 0.187288 -0.165850 3 6 0 0.941080 1.532772 -0.617222 4 6 0 0.346154 2.622984 0.242182 5 6 0 -0.998149 2.617417 0.314936 6 6 0 -1.697204 1.546932 -0.459057 7 1 0 2.046433 1.552748 -0.703493 8 1 0 1.000315 3.344696 0.706149 9 1 0 -1.592984 3.351501 0.851169 10 1 0 -2.799452 1.589705 -0.378141 11 6 0 1.145338 -0.842911 0.163616 12 6 0 -1.878410 -0.877750 0.106660 13 1 0 -1.481515 -1.858630 0.326094 14 1 0 -2.958260 -0.861728 0.115700 15 1 0 2.225983 -0.809313 0.146530 16 1 0 0.767065 -1.803198 0.487612 17 16 0 -1.171646 1.853003 -2.240113 18 8 0 0.488699 1.718917 -1.980119 19 8 0 -1.602087 3.213254 -2.542702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487749 0.000000 3 C 2.502167 1.530192 0.000000 4 C 2.864706 2.469742 1.510322 0.000000 5 C 2.471856 2.829386 2.409560 1.346282 0.000000 6 C 1.505684 2.490636 2.643058 2.413490 1.494550 7 H 3.489813 2.228846 1.108895 2.220508 3.382336 8 H 3.893245 3.335915 2.244524 1.078916 2.162369 9 H 3.347139 3.859462 3.447524 2.159133 1.086395 10 H 2.197966 3.471327 3.748596 3.368576 2.186605 11 C 2.508837 1.331450 2.509044 3.557710 4.073243 12 C 1.336553 2.501768 3.779438 4.149963 3.610323 13 H 2.135794 2.802092 4.273222 4.840691 4.502085 14 H 2.136288 3.499930 4.634184 4.803996 3.998273 15 H 3.503806 2.130647 2.778427 3.914533 4.708064 16 H 2.817994 2.132511 3.518470 4.452919 4.763153 17 S 2.672185 3.074144 2.683269 3.009714 2.672584 18 O 2.876402 2.377355 1.448028 2.403389 2.878419 19 O 3.885610 4.323259 3.605439 3.449586 2.980916 6 7 8 9 10 6 C 0.000000 7 H 3.751613 0.000000 8 H 3.444745 2.508492 0.000000 9 H 2.232493 4.347165 2.597359 0.000000 10 H 1.106041 4.856935 4.323645 2.463878 0.000000 11 C 3.765517 2.702413 4.225095 5.056108 4.666100 12 C 2.496389 4.687010 5.145435 4.303757 2.678000 13 H 3.501549 5.014376 5.777415 5.237709 3.758180 14 H 2.778895 5.616737 5.806286 4.489565 2.505718 15 H 4.616278 2.516766 4.367062 5.691519 5.593349 16 H 4.265229 3.783898 5.157807 5.680926 4.998135 17 S 1.882033 3.578741 3.952597 3.461076 2.487170 18 O 2.668591 2.020871 3.181343 3.874910 3.659913 19 O 2.669691 4.410405 4.164710 3.396698 2.958871 11 12 13 14 15 11 C 0.000000 12 C 3.024485 0.000000 13 H 2.821071 1.080649 0.000000 14 H 4.103921 1.080007 1.794117 0.000000 15 H 1.081302 4.105157 3.857311 5.184600 0.000000 16 H 1.081764 2.828448 2.255055 3.860406 1.797938 17 S 4.291186 3.669314 4.523014 4.013927 4.932329 18 O 3.404371 4.086628 4.690331 4.788916 3.732658 19 O 5.596872 4.881781 5.828254 5.050919 6.169857 16 17 18 19 16 H 0.000000 17 S 4.956499 0.000000 18 O 4.309579 1.685919 0.000000 19 O 6.321429 1.458466 2.630766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071426 0.943230 -0.164307 2 6 0 1.527473 -0.430562 0.179368 3 6 0 0.406224 -1.461066 0.029870 4 6 0 -0.176600 -1.342190 -1.358387 5 6 0 -0.550897 -0.098121 -1.711475 6 6 0 -0.339865 0.970664 -0.688321 7 1 0 0.687754 -2.489298 0.335038 8 1 0 -0.292985 -2.230707 -1.959262 9 1 0 -1.026341 0.162475 -2.652908 10 1 0 -0.672625 1.972324 -1.018887 11 6 0 2.754613 -0.764677 0.573391 12 6 0 1.812401 2.046635 -0.023496 13 1 0 2.824090 2.047175 0.356358 14 1 0 1.469233 3.039212 -0.275370 15 1 0 3.054717 -1.776651 0.808038 16 1 0 3.565201 -0.057093 0.685123 17 16 0 -1.368732 0.405165 0.782629 18 8 0 -0.608716 -1.085116 0.991818 19 8 0 -2.733532 0.293420 0.280675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652282 0.9783440 0.8631887 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 351.1526518527 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001038 0.001419 -0.001209 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002423 -0.003856 0.003018 Ang= 0.63 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) = -0.339042746655E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9990 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 0.000906210 -0.001477388 0.000097440 2 6 -0.002070326 0.001521444 -0.000542530 3 6 -0.000941987 0.001214128 0.001891135 4 6 -0.003216728 -0.002096521 -0.001523576 5 6 0.002827131 0.001105922 -0.000022661 6 6 -0.000132153 -0.000059645 0.001193585 7 1 -0.000837957 0.000382359 -0.000325701 8 1 0.000122033 -0.000131302 0.000306598 9 1 0.000270209 -0.001340803 -0.000645662 10 1 0.000756192 0.000027819 0.000497571 11 6 0.001239263 -0.001555225 0.001511129 12 6 -0.000234128 0.000506645 -0.000818057 13 1 0.000702569 0.000333638 0.000007971 14 1 0.000073442 0.000736992 0.000174080 15 1 0.000132026 0.000372256 -0.000632916 16 1 -0.000527319 0.000128198 -0.000149044 17 16 -0.003905749 0.001310089 -0.000094246 18 8 0.003112586 0.000342478 -0.000509185 19 8 0.001724686 -0.001321083 -0.000415931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905749 RMS 0.001249382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261395 RMS 0.000687254 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00238 0.01156 0.01400 0.01735 Eigenvalues --- 0.01916 0.02019 0.02270 0.02566 0.02868 Eigenvalues --- 0.04292 0.04801 0.05595 0.05965 0.06333 Eigenvalues --- 0.07251 0.08379 0.11111 0.12098 0.12725 Eigenvalues --- 0.14086 0.14966 0.15976 0.15999 0.16004 Eigenvalues --- 0.16006 0.16273 0.18597 0.20678 0.21072 Eigenvalues --- 0.24539 0.25079 0.26761 0.29053 0.33639 Eigenvalues --- 0.33700 0.33754 0.33868 0.36176 0.37225 Eigenvalues --- 0.37230 0.37231 0.37356 0.37716 0.38825 Eigenvalues --- 0.40672 0.42698 0.46803 0.48230 0.55197 Eigenvalues --- 0.75197 RFO step: Lambda=-3.89439687D-04 EMin= 2.32145043D-03 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.02135979 RMS(Int)= 0.00117369 Iteration 2 RMS(Cart)= 0.00092254 RMS(Int)= 0.00069832 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00069831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81144 -0.00143 0.00000 -0.00216 -0.00216 2.80928 R2 2.84533 -0.00045 0.00000 0.00202 0.00202 2.84735 R3 2.52572 -0.00169 0.00000 -0.00397 -0.00397 2.52175 R4 2.89164 -0.00021 0.00000 0.00092 0.00093 2.89257 R5 2.51608 0.00149 0.00000 0.01032 0.01033 2.52640 R6 2.85410 -0.00190 0.00000 -0.00332 -0.00331 2.85078 R7 2.09551 -0.00080 0.00000 -0.00254 -0.00254 2.09297 R8 2.73638 -0.00007 0.00000 0.00248 0.00248 2.73886 R9 2.54410 -0.00326 0.00000 -0.00718 -0.00717 2.53693 R10 2.03886 0.00012 0.00000 0.00038 0.00038 2.03923 R11 2.82429 -0.00106 0.00000 0.00138 0.00137 2.82566 R12 2.05299 -0.00137 0.00000 -0.00514 -0.00514 2.04785 R13 2.09012 -0.00072 0.00000 -0.00168 -0.00168 2.08844 R14 3.55653 0.00051 0.00000 0.00103 0.00103 3.55755 R15 2.04336 0.00015 0.00000 0.00016 0.00016 2.04353 R16 2.04424 0.00003 0.00000 -0.00016 -0.00016 2.04407 R17 2.04213 -0.00004 0.00000 -0.00030 -0.00030 2.04183 R18 2.04092 -0.00006 0.00000 -0.00036 -0.00036 2.04056 R19 3.18592 0.00164 0.00000 0.01548 0.01548 3.20140 R20 2.75610 -0.00165 0.00000 -0.00518 -0.00518 2.75092 A1 1.96550 -0.00018 0.00000 0.00034 0.00033 1.96583 A2 2.17493 0.00064 0.00000 0.00434 0.00434 2.17926 A3 2.14273 -0.00046 0.00000 -0.00464 -0.00465 2.13809 A4 1.95485 0.00004 0.00000 -0.00059 -0.00060 1.95425 A5 2.19272 -0.00007 0.00000 0.00082 0.00081 2.19353 A6 2.13561 0.00003 0.00000 -0.00023 -0.00024 2.13537 A7 1.89606 -0.00051 0.00000 -0.00235 -0.00235 1.89371 A8 1.99494 0.00025 0.00000 0.00444 0.00444 1.99938 A9 1.84818 0.00028 0.00000 0.00064 0.00064 1.84883 A10 2.00856 0.00015 0.00000 -0.00169 -0.00169 2.00687 A11 1.89622 0.00063 0.00000 0.00524 0.00526 1.90148 A12 1.80891 -0.00074 0.00000 -0.00596 -0.00596 1.80296 A13 2.00545 0.00083 0.00000 0.00475 0.00475 2.01020 A14 2.08142 -0.00045 0.00000 -0.00247 -0.00251 2.07891 A15 2.19561 -0.00037 0.00000 -0.00181 -0.00185 2.19376 A16 2.02865 0.00016 0.00000 -0.00214 -0.00215 2.02650 A17 2.17804 0.00052 0.00000 0.00679 0.00676 2.18480 A18 2.07544 -0.00067 0.00000 -0.00411 -0.00414 2.07130 A19 1.93646 -0.00024 0.00000 -0.00001 -0.00001 1.93646 A20 1.98505 0.00005 0.00000 -0.00027 -0.00028 1.98478 A21 1.80794 0.00010 0.00000 -0.00152 -0.00152 1.80642 A22 1.98291 -0.00007 0.00000 -0.00405 -0.00406 1.97885 A23 1.81625 0.00020 0.00000 0.00199 0.00198 1.81822 A24 1.91903 -0.00001 0.00000 0.00454 0.00454 1.92357 A25 2.15900 -0.00036 0.00000 -0.00359 -0.00749 2.15151 A26 2.16162 -0.00038 0.00000 -0.00328 -0.00717 2.15444 A27 1.96252 0.00075 0.00000 0.00835 0.00441 1.96693 A28 2.16091 -0.00059 0.00000 -0.00554 -0.00684 2.15407 A29 2.16277 -0.00040 0.00000 -0.00414 -0.00544 2.15734 A30 1.95950 0.00099 0.00000 0.00973 0.00843 1.96792 A31 1.68720 -0.00036 0.00000 0.00056 0.00056 1.68776 A32 1.83962 0.00157 0.00000 0.01175 0.01177 1.85139 A33 1.97885 -0.00114 0.00000 -0.01475 -0.01474 1.96411 A34 2.05222 -0.00097 0.00000 -0.00740 -0.00740 2.04483 D1 -0.08705 -0.00017 0.00000 -0.00385 -0.00386 -0.09091 D2 3.05433 -0.00041 0.00000 -0.01167 -0.01168 3.04264 D3 3.04737 0.00016 0.00000 0.00210 0.00211 3.04948 D4 -0.09444 -0.00008 0.00000 -0.00572 -0.00571 -0.10015 D5 -0.80676 0.00040 0.00000 0.00321 0.00320 -0.80356 D6 -3.06802 0.00065 0.00000 0.00909 0.00908 -3.05894 D7 1.13254 0.00058 0.00000 0.00471 0.00470 1.13724 D8 2.34185 0.00007 0.00000 -0.00266 -0.00265 2.33920 D9 0.08059 0.00033 0.00000 0.00322 0.00323 0.08382 D10 -2.00203 0.00025 0.00000 -0.00116 -0.00115 -2.00318 D11 0.00098 -0.00011 0.00000 0.01489 0.01484 0.01582 D12 -3.13995 -0.00047 0.00000 -0.08701 -0.08696 3.05627 D13 3.13470 0.00026 0.00000 0.02145 0.02140 -3.12709 D14 -0.00623 -0.00010 0.00000 -0.08045 -0.08040 -0.08663 D15 0.93310 -0.00020 0.00000 0.00153 0.00154 0.93463 D16 -3.08069 -0.00023 0.00000 0.00081 0.00080 -3.07988 D17 -1.10093 -0.00083 0.00000 -0.00375 -0.00376 -1.10468 D18 -2.20829 0.00003 0.00000 0.00905 0.00906 -2.19923 D19 0.06111 0.00000 0.00000 0.00833 0.00833 0.06944 D20 2.04087 -0.00060 0.00000 0.00377 0.00377 2.04464 D21 -3.13254 -0.00028 0.00001 -0.06495 -0.06469 3.08595 D22 -0.00214 0.00022 0.00001 0.11176 0.11153 0.10939 D23 0.00882 -0.00054 0.00001 -0.07353 -0.07328 -0.06447 D24 3.13922 -0.00005 0.00001 0.10318 0.10294 -3.04103 D25 -0.90993 -0.00002 0.00000 -0.00134 -0.00134 -0.91127 D26 2.26971 -0.00020 0.00000 -0.01378 -0.01379 2.25591 D27 3.11137 -0.00003 0.00000 -0.00398 -0.00398 3.10738 D28 0.00782 -0.00021 0.00000 -0.01643 -0.01643 -0.00862 D29 1.09299 0.00038 0.00000 0.00095 0.00094 1.09393 D30 -2.01056 0.00020 0.00000 -0.01150 -0.01151 -2.02207 D31 1.10921 0.00032 0.00000 0.00473 0.00472 1.11394 D32 -0.92470 0.00046 0.00000 0.00458 0.00456 -0.92014 D33 -3.06865 0.00037 0.00000 0.00723 0.00722 -3.06144 D34 -0.00215 0.00011 0.00000 0.00082 0.00082 -0.00132 D35 -3.09376 -0.00012 0.00000 -0.01196 -0.01201 -3.10577 D36 3.09853 0.00030 0.00000 0.01421 0.01421 3.11274 D37 0.00691 0.00007 0.00000 0.00142 0.00139 0.00830 D38 0.89076 -0.00001 0.00000 -0.00148 -0.00147 0.88929 D39 -3.13003 -0.00020 0.00000 -0.00536 -0.00533 -3.13536 D40 -1.04321 -0.00012 0.00000 -0.00073 -0.00072 -1.04393 D41 -2.29772 0.00024 0.00000 0.01084 0.01081 -2.28691 D42 -0.03532 0.00005 0.00000 0.00696 0.00695 -0.02838 D43 2.05150 0.00012 0.00000 0.01159 0.01156 2.06306 D44 -1.01533 -0.00027 0.00000 0.00066 0.00067 -1.01466 D45 -3.04912 0.00066 0.00000 0.01311 0.01311 -3.03601 D46 1.01082 -0.00042 0.00000 0.00082 0.00083 1.01165 D47 -1.02297 0.00051 0.00000 0.01327 0.01327 -1.00970 D48 3.14048 -0.00039 0.00000 -0.00045 -0.00044 3.14004 D49 1.10669 0.00054 0.00000 0.01200 0.01200 1.11869 D50 -0.07047 -0.00005 0.00000 -0.00290 -0.00290 -0.07336 D51 1.84925 0.00122 0.00000 0.00645 0.00644 1.85568 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.120542 0.001800 NO RMS Displacement 0.021391 0.001200 NO Predicted change in Energy=-2.015682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118259 0.190592 -0.151494 2 6 0 0.368330 0.189827 -0.158571 3 6 0 0.939553 1.536303 -0.609899 4 6 0 0.335056 2.623165 0.243971 5 6 0 -1.005767 2.617770 0.310572 6 6 0 -1.698933 1.544772 -0.466633 7 1 0 2.043843 1.564186 -0.690113 8 1 0 0.986257 3.339316 0.720999 9 1 0 -1.607051 3.340718 0.849228 10 1 0 -2.800304 1.586107 -0.385156 11 6 0 1.149233 -0.838083 0.189177 12 6 0 -1.880400 -0.875277 0.101152 13 1 0 -1.480019 -1.849663 0.341408 14 1 0 -2.956907 -0.836060 0.175949 15 1 0 2.228236 -0.812702 0.122027 16 1 0 0.768709 -1.823054 0.423824 17 16 0 -1.166592 1.847768 -2.246773 18 8 0 0.501084 1.715390 -1.979668 19 8 0 -1.574592 3.208790 -2.563452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486606 0.000000 3 C 2.501133 1.530683 0.000000 4 C 2.861107 2.466634 1.508569 0.000000 5 C 2.473328 2.828982 2.408548 1.342486 0.000000 6 C 1.506751 2.490854 2.642386 2.409357 1.495276 7 H 3.489379 2.231310 1.107551 2.216733 3.378096 8 H 3.886476 3.327876 2.241501 1.079116 2.158063 9 H 3.341206 3.853038 3.445309 2.157080 1.083673 10 H 2.198030 3.470040 3.746934 3.361810 2.183742 11 C 2.513116 1.336914 2.514001 3.556139 4.074516 12 C 1.334453 2.501737 3.778022 4.143398 3.606968 13 H 2.129897 2.797479 4.268967 4.828062 4.492641 14 H 2.131164 3.495933 4.629046 4.775760 3.969132 15 H 3.504346 2.131443 2.777453 3.924816 4.718311 16 H 2.818937 2.133349 3.518956 4.470936 4.783566 17 S 2.671846 3.076579 2.685556 3.009982 2.675590 18 O 2.879149 2.379361 1.449342 2.407528 2.886189 19 O 3.890411 4.321173 3.596457 3.445480 2.988793 6 7 8 9 10 6 C 0.000000 7 H 3.749493 0.000000 8 H 3.441090 2.502162 0.000000 9 H 2.228307 4.342196 2.596476 0.000000 10 H 1.105153 4.853786 4.316869 2.454835 0.000000 11 C 3.770960 2.710050 4.214268 5.049272 4.669625 12 C 2.492378 4.687938 5.134660 4.290566 2.672290 13 H 3.496147 5.013581 5.757787 5.216711 3.751742 14 H 2.768352 5.614156 5.768829 4.440821 2.491236 15 H 4.618101 2.518564 4.374989 5.699924 5.594437 16 H 4.269007 3.786847 5.175490 5.699977 5.001468 17 S 1.882576 3.579176 3.958174 3.465275 2.490602 18 O 2.675530 2.016413 3.188437 3.884402 3.668561 19 O 2.679751 4.393996 4.166846 3.415383 2.980007 11 12 13 14 15 11 C 0.000000 12 C 3.031140 0.000000 13 H 2.821246 1.080488 0.000000 14 H 4.106162 1.079815 1.798880 0.000000 15 H 1.081388 4.109165 3.856756 5.185476 0.000000 16 H 1.081677 2.831991 2.250395 3.862100 1.800586 17 S 4.302405 3.665685 4.524148 4.034569 4.920789 18 O 3.412361 4.088133 4.692734 4.807731 3.713680 19 O 5.601194 4.886025 5.833961 5.077000 6.151885 16 17 18 19 16 H 0.000000 17 S 4.934816 0.000000 18 O 4.285904 1.694110 0.000000 19 O 6.303517 1.455724 2.622876 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073682 0.943157 -0.151760 2 6 0 1.526035 -0.434325 0.176747 3 6 0 0.401525 -1.460174 0.015187 4 6 0 -0.175813 -1.323169 -1.371785 5 6 0 -0.546565 -0.079592 -1.715774 6 6 0 -0.336434 0.979570 -0.681428 7 1 0 0.674813 -2.492690 0.308264 8 1 0 -0.280763 -2.204087 -1.986163 9 1 0 -1.007442 0.196710 -2.656834 10 1 0 -0.662439 1.983407 -1.009139 11 6 0 2.759169 -0.779245 0.561130 12 6 0 1.812435 2.044459 -0.002956 13 1 0 2.829005 2.034170 0.363014 14 1 0 1.492108 3.026170 -0.318609 15 1 0 3.033713 -1.787627 0.838964 16 1 0 3.541706 -0.061652 0.767817 17 16 0 -1.370915 0.405610 0.782988 18 8 0 -0.611974 -1.095469 0.984931 19 8 0 -2.734311 0.279438 0.288658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6638468 0.9771238 0.8630849 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 351.1062385114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004089 0.000839 0.000638 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) = -0.331810557229E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9990 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 0.002013801 0.001614290 -0.001104829 2 6 0.002344024 -0.002807351 0.001892030 3 6 -0.001069527 0.000439323 0.000506835 4 6 0.000923901 -0.000713704 -0.000523342 5 6 -0.001051164 -0.000703059 -0.000315400 6 6 0.000468749 0.000560637 0.000444432 7 1 -0.000015928 -0.000049924 0.000021702 8 1 0.000361921 0.000313961 0.000096905 9 1 -0.000194907 0.000010422 -0.000132026 10 1 0.000354849 -0.000107170 0.000034956 11 6 -0.003118564 0.000545278 -0.012541378 12 6 -0.000698895 0.000028199 0.006426153 13 1 0.000030819 -0.000661570 -0.001638030 14 1 -0.000378660 -0.000697368 -0.002944149 15 1 0.000105890 0.001305671 0.003488687 16 1 -0.000261085 0.001387723 0.004596854 17 16 -0.000983767 -0.001107611 0.000755071 18 8 0.000607507 0.000060030 0.001322126 19 8 0.000561037 0.000582224 -0.000386597 ------------------------------------------------------------------- Cartesian Forces: Max 0.012541378 RMS 0.002275531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005561363 RMS 0.001056985 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 DE= 7.23D-04 DEPred=-2.02D-04 R=-3.59D+00 Trust test=-3.59D+00 RLast= 2.26D-01 DXMaxT set to 1.04D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82412. Iteration 1 RMS(Cart)= 0.01760685 RMS(Int)= 0.00065059 Iteration 2 RMS(Cart)= 0.00063125 RMS(Int)= 0.00010114 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80928 -0.00096 0.00178 0.00000 0.00178 2.81106 R2 2.84735 -0.00032 -0.00166 0.00000 -0.00166 2.84569 R3 2.52175 0.00201 0.00327 0.00000 0.00327 2.52502 R4 2.89257 -0.00083 -0.00076 0.00000 -0.00077 2.89181 R5 2.52640 -0.00556 -0.00851 0.00000 -0.00851 2.51789 R6 2.85078 -0.00082 0.00273 0.00000 0.00273 2.85351 R7 2.09297 -0.00002 0.00209 0.00000 0.00209 2.09506 R8 2.73886 -0.00139 -0.00205 0.00000 -0.00205 2.73681 R9 2.53693 0.00076 0.00591 0.00000 0.00591 2.54284 R10 2.03923 0.00047 -0.00031 0.00000 -0.00031 2.03892 R11 2.82566 -0.00088 -0.00113 0.00000 -0.00113 2.82453 R12 2.04785 0.00005 0.00424 0.00000 0.00424 2.05208 R13 2.08844 -0.00036 0.00138 0.00000 0.00138 2.08982 R14 3.55755 -0.00052 -0.00085 0.00000 -0.00085 3.55671 R15 2.04353 -0.00008 -0.00013 0.00000 -0.00013 2.04339 R16 2.04407 -0.00017 0.00014 0.00000 0.00014 2.04421 R17 2.04183 0.00024 0.00025 0.00000 0.00025 2.04208 R18 2.04056 0.00015 0.00030 0.00000 0.00030 2.04085 R19 3.20140 0.00007 -0.01276 0.00000 -0.01276 3.18865 R20 2.75092 0.00047 0.00427 0.00000 0.00427 2.75519 A1 1.96583 -0.00010 -0.00027 0.00000 -0.00027 1.96556 A2 2.17926 -0.00004 -0.00357 0.00000 -0.00357 2.17569 A3 2.13809 0.00015 0.00383 0.00000 0.00383 2.14192 A4 1.95425 0.00038 0.00049 0.00000 0.00049 1.95474 A5 2.19353 -0.00030 -0.00067 0.00000 -0.00067 2.19287 A6 2.13537 -0.00008 0.00020 0.00000 0.00020 2.13557 A7 1.89371 0.00023 0.00194 0.00000 0.00194 1.89565 A8 1.99938 0.00005 -0.00366 0.00000 -0.00366 1.99572 A9 1.84883 -0.00051 -0.00053 0.00000 -0.00053 1.84830 A10 2.00687 -0.00012 0.00139 0.00000 0.00139 2.00826 A11 1.90148 0.00034 -0.00433 0.00000 -0.00433 1.89714 A12 1.80296 -0.00002 0.00491 0.00000 0.00491 1.80787 A13 2.01020 -0.00026 -0.00392 0.00000 -0.00392 2.00628 A14 2.07891 0.00002 0.00207 0.00000 0.00208 2.08098 A15 2.19376 0.00024 0.00152 0.00000 0.00153 2.19529 A16 2.02650 -0.00002 0.00177 0.00000 0.00177 2.02827 A17 2.18480 0.00021 -0.00557 0.00000 -0.00557 2.17923 A18 2.07130 -0.00019 0.00341 0.00000 0.00342 2.07472 A19 1.93646 0.00012 0.00001 0.00000 0.00000 1.93646 A20 1.98478 0.00011 0.00023 0.00000 0.00023 1.98501 A21 1.80642 -0.00039 0.00125 0.00000 0.00125 1.80767 A22 1.97885 -0.00013 0.00334 0.00000 0.00334 1.98220 A23 1.81822 0.00021 -0.00163 0.00000 -0.00163 1.81660 A24 1.92357 0.00007 -0.00374 0.00000 -0.00374 1.91983 A25 2.15151 0.00026 0.00617 0.00000 0.00674 2.15825 A26 2.15444 0.00041 0.00591 0.00000 0.00648 2.16092 A27 1.96693 0.00024 -0.00364 0.00000 -0.00307 1.96387 A28 2.15407 0.00010 0.00564 0.00000 0.00583 2.15990 A29 2.15734 0.00027 0.00448 0.00000 0.00467 2.16200 A30 1.96792 -0.00006 -0.00694 0.00000 -0.00675 1.96117 A31 1.68776 -0.00020 -0.00046 0.00000 -0.00046 1.68730 A32 1.85139 0.00069 -0.00970 0.00000 -0.00970 1.84169 A33 1.96411 -0.00054 0.01215 0.00000 0.01215 1.97626 A34 2.04483 0.00016 0.00610 0.00000 0.00610 2.05092 D1 -0.09091 0.00027 0.00318 0.00000 0.00318 -0.08773 D2 3.04264 -0.00012 0.00963 0.00000 0.00963 3.05227 D3 3.04948 -0.00002 -0.00174 0.00000 -0.00174 3.04774 D4 -0.10015 -0.00040 0.00471 0.00000 0.00471 -0.09544 D5 -0.80356 -0.00012 -0.00264 0.00000 -0.00264 -0.80620 D6 -3.05894 -0.00013 -0.00748 0.00000 -0.00748 -3.06642 D7 1.13724 -0.00002 -0.00387 0.00000 -0.00387 1.13337 D8 2.33920 0.00016 0.00218 0.00000 0.00218 2.34138 D9 0.08382 0.00015 -0.00266 0.00000 -0.00266 0.08116 D10 -2.00318 0.00026 0.00095 0.00000 0.00095 -2.00223 D11 0.01582 -0.00134 -0.01223 0.00000 -0.01223 0.00359 D12 3.05627 0.00274 0.07167 0.00000 0.07167 3.12794 D13 -3.12709 -0.00165 -0.01764 0.00000 -0.01764 3.13846 D14 -0.08663 0.00243 0.06626 0.00000 0.06626 -0.02037 D15 0.93463 -0.00021 -0.00127 0.00000 -0.00127 0.93337 D16 -3.07988 -0.00013 -0.00066 0.00000 -0.00066 -3.08055 D17 -1.10468 -0.00045 0.00310 0.00000 0.00310 -1.10159 D18 -2.19923 0.00017 -0.00747 0.00000 -0.00747 -2.20670 D19 0.06944 0.00024 -0.00686 0.00000 -0.00686 0.06258 D20 2.04464 -0.00008 -0.00310 0.00000 -0.00310 2.04154 D21 3.08595 0.00338 0.05332 0.00000 0.05331 3.13926 D22 0.10939 -0.00387 -0.09191 0.00000 -0.09191 0.01748 D23 -0.06447 0.00296 0.06039 0.00000 0.06039 -0.00408 D24 -3.04103 -0.00429 -0.08483 0.00000 -0.08483 -3.12586 D25 -0.91127 0.00025 0.00111 0.00000 0.00111 -0.91016 D26 2.25591 0.00025 0.01137 0.00000 0.01137 2.26728 D27 3.10738 0.00008 0.00328 0.00000 0.00328 3.11067 D28 -0.00862 0.00007 0.01354 0.00000 0.01355 0.00493 D29 1.09393 -0.00005 -0.00077 0.00000 -0.00077 1.09316 D30 -2.02207 -0.00005 0.00949 0.00000 0.00949 -2.01258 D31 1.11394 0.00006 -0.00389 0.00000 -0.00389 1.11005 D32 -0.92014 -0.00011 -0.00376 0.00000 -0.00376 -0.92389 D33 -3.06144 -0.00012 -0.00595 0.00000 -0.00595 -3.06738 D34 -0.00132 0.00005 -0.00068 0.00000 -0.00068 -0.00200 D35 -3.10577 0.00006 0.00989 0.00000 0.00990 -3.09587 D36 3.11274 0.00005 -0.01171 0.00000 -0.01172 3.10102 D37 0.00830 0.00006 -0.00114 0.00000 -0.00114 0.00716 D38 0.88929 -0.00018 0.00121 0.00000 0.00121 0.89050 D39 -3.13536 -0.00003 0.00439 0.00000 0.00439 -3.13097 D40 -1.04393 0.00011 0.00059 0.00000 0.00059 -1.04334 D41 -2.28691 -0.00018 -0.00891 0.00000 -0.00890 -2.29581 D42 -0.02838 -0.00003 -0.00573 0.00000 -0.00572 -0.03410 D43 2.06306 0.00012 -0.00952 0.00000 -0.00952 2.05354 D44 -1.01466 -0.00012 -0.00055 0.00000 -0.00055 -1.01521 D45 -3.03601 0.00034 -0.01081 0.00000 -0.01081 -3.04681 D46 1.01165 -0.00006 -0.00068 0.00000 -0.00068 1.01096 D47 -1.00970 0.00040 -0.01094 0.00000 -0.01094 -1.02064 D48 3.14004 -0.00006 0.00036 0.00000 0.00036 3.14041 D49 1.11869 0.00040 -0.00989 0.00000 -0.00989 1.10880 D50 -0.07336 0.00002 0.00239 0.00000 0.00239 -0.07098 D51 1.85568 0.00054 -0.00530 0.00000 -0.00530 1.85038 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.099664 0.001800 NO RMS Displacement 0.017641 0.001200 NO Predicted change in Energy=-3.811828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118626 0.191931 -0.148135 2 6 0 0.368825 0.187800 -0.164599 3 6 0 0.940821 1.533475 -0.615964 4 6 0 0.344189 2.623083 0.242479 5 6 0 -0.999502 2.617512 0.314162 6 6 0 -1.697505 1.546569 -0.460394 7 1 0 2.045993 1.554870 -0.701179 8 1 0 0.997829 3.343841 0.708740 9 1 0 -1.595490 3.349625 0.850840 10 1 0 -2.799599 1.589059 -0.379366 11 6 0 1.146119 -0.841990 0.168064 12 6 0 -1.878688 -0.877306 0.105688 13 1 0 -1.481308 -1.857131 0.328789 14 1 0 -2.958278 -0.857214 0.126284 15 1 0 2.226660 -0.810137 0.142319 16 1 0 0.767286 -1.807129 0.476564 17 16 0 -1.170785 1.852114 -2.241297 18 8 0 0.490858 1.718370 -1.980076 19 8 0 -1.597323 3.212523 -2.546369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487548 0.000000 3 C 2.501985 1.530278 0.000000 4 C 2.864072 2.469195 1.510013 0.000000 5 C 2.472115 2.829316 2.409383 1.345614 0.000000 6 C 1.505872 2.490676 2.642942 2.412764 1.494678 7 H 3.489738 2.229280 1.108658 2.219844 3.381592 8 H 3.892063 3.334510 2.243995 1.078951 2.161615 9 H 3.346100 3.858339 3.447142 2.158778 1.085916 10 H 2.197978 3.471104 3.748308 3.367388 2.186103 11 C 2.509590 1.332411 2.509917 3.557438 4.073474 12 C 1.336184 2.501764 3.779190 4.148809 3.609734 13 H 2.134865 2.801458 4.272643 4.838616 4.500531 14 H 2.135493 3.499469 4.633498 4.799194 3.993222 15 H 3.504203 2.131110 2.778649 3.916725 4.710248 16 H 2.818360 2.132980 3.519001 4.456522 4.767113 17 S 2.672125 3.074575 2.683677 3.009765 2.673114 18 O 2.876885 2.377708 1.448260 2.404115 2.879785 19 O 3.886471 4.322906 3.603865 3.448852 2.982291 6 7 8 9 10 6 C 0.000000 7 H 3.751243 0.000000 8 H 3.444109 2.507376 0.000000 9 H 2.231760 4.346298 2.597215 0.000000 10 H 1.105885 4.856387 4.322464 2.462291 0.000000 11 C 3.766480 2.703755 4.223210 5.054922 4.666730 12 C 2.495685 4.687178 5.143549 4.301441 2.676996 13 H 3.500674 5.014423 5.774131 5.234107 3.757073 14 H 2.777033 5.616545 5.799905 4.481034 2.503021 15 H 4.616969 2.517417 4.368798 5.693369 5.593888 16 H 4.266190 3.784865 5.161351 5.684620 4.998938 17 S 1.882128 3.578824 3.953587 3.461824 2.487774 18 O 2.669810 2.020088 3.182595 3.876587 3.661435 19 O 2.671466 4.407527 4.165068 3.399975 2.962601 11 12 13 14 15 11 C 0.000000 12 C 3.025657 0.000000 13 H 2.821297 1.080621 0.000000 14 H 4.104638 1.079973 1.795071 0.000000 15 H 1.081317 4.106061 3.857460 5.185177 0.000000 16 H 1.081748 2.829010 2.254000 3.860681 1.798746 17 S 4.293164 3.668677 4.523302 4.017590 4.930704 18 O 3.405777 4.086893 4.690896 4.792383 3.729734 19 O 5.597651 4.882547 5.829355 5.055495 6.167146 16 17 18 19 16 H 0.000000 17 S 4.953074 0.000000 18 O 4.305884 1.687360 0.000000 19 O 6.318734 1.457984 2.629388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071820 0.943213 -0.162120 2 6 0 1.527214 -0.431242 0.178889 3 6 0 0.405382 -1.460932 0.027286 4 6 0 -0.176501 -1.338866 -1.360752 5 6 0 -0.550173 -0.094878 -1.712236 6 6 0 -0.339276 0.972226 -0.687114 7 1 0 0.685461 -2.489933 0.330334 8 1 0 -0.290898 -2.226066 -1.964014 9 1 0 -1.023071 0.168486 -2.653629 10 1 0 -0.670848 1.974272 -1.017183 11 6 0 2.755416 -0.767274 0.571217 12 6 0 1.812414 2.046248 -0.019918 13 1 0 2.824989 2.045056 0.357485 14 1 0 1.473083 3.037178 -0.283081 15 1 0 3.051464 -1.778649 0.813544 16 1 0 3.561598 -0.057521 0.699674 17 16 0 -1.369111 0.405248 0.782710 18 8 0 -0.609287 -1.086938 0.990630 19 8 0 -2.733686 0.290967 0.282120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649802 0.9781169 0.8631560 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 351.1426922266 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000715 0.000140 0.000110 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003374 -0.000699 -0.000529 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) = -0.339385184729E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 0.9990 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 0.001095821 -0.000959699 -0.000104291 2 6 -0.001244707 0.000704036 -0.000107279 3 6 -0.000966975 0.001071049 0.001650476 4 6 -0.002494187 -0.001851974 -0.001350259 5 6 0.002150851 0.000787166 -0.000069896 6 6 -0.000027426 0.000049759 0.001061105 7 1 -0.000694714 0.000304981 -0.000265697 8 1 0.000163132 -0.000053786 0.000268876 9 1 0.000190851 -0.001103127 -0.000557176 10 1 0.000686360 0.000004575 0.000416370 11 6 0.000447156 -0.001218510 -0.000936358 12 6 -0.000347015 0.000427133 0.000453198 13 1 0.000588927 0.000176746 -0.000286897 14 1 0.000032128 0.000486496 -0.000376243 15 1 0.000076089 0.000560188 0.000083547 16 1 -0.000461982 0.000424794 0.000660972 17 16 -0.003383362 0.000884191 0.000052955 18 8 0.002671770 0.000295241 -0.000187575 19 8 0.001517282 -0.000989258 -0.000405829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383362 RMS 0.001007082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562192 RMS 0.000568022 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01139 0.01340 0.01610 0.01741 Eigenvalues --- 0.01955 0.02267 0.02559 0.02787 0.03278 Eigenvalues --- 0.04313 0.04526 0.05427 0.05932 0.06086 Eigenvalues --- 0.07164 0.07920 0.10105 0.11177 0.12551 Eigenvalues --- 0.13171 0.14946 0.15979 0.15999 0.16004 Eigenvalues --- 0.16020 0.16276 0.18611 0.20598 0.21023 Eigenvalues --- 0.24192 0.25073 0.26044 0.30854 0.33586 Eigenvalues --- 0.33674 0.33739 0.33800 0.36183 0.37226 Eigenvalues --- 0.37230 0.37244 0.37388 0.37729 0.38859 Eigenvalues --- 0.40671 0.42471 0.46605 0.47733 0.52733 Eigenvalues --- 0.75061 RFO step: Lambda=-5.51118061D-04 EMin= 2.32085573D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.02068857 RMS(Int)= 0.00047736 Iteration 2 RMS(Cart)= 0.00049785 RMS(Int)= 0.00009200 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00009200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81106 -0.00135 0.00000 -0.00730 -0.00729 2.80377 R2 2.84569 -0.00043 0.00000 0.00094 0.00092 2.84660 R3 2.52502 -0.00107 0.00000 -0.00995 -0.00995 2.51507 R4 2.89181 -0.00032 0.00000 -0.00073 -0.00070 2.89110 R5 2.51789 0.00017 0.00000 0.01696 0.01696 2.53485 R6 2.85351 -0.00171 0.00000 -0.01036 -0.01033 2.84319 R7 2.09506 -0.00067 0.00000 -0.00590 -0.00590 2.08916 R8 2.73681 -0.00030 0.00000 0.00479 0.00480 2.74162 R9 2.54284 -0.00256 0.00000 -0.01810 -0.01810 2.52474 R10 2.03892 0.00018 0.00000 0.00127 0.00127 2.04019 R11 2.82453 -0.00103 0.00000 -0.00234 -0.00237 2.82216 R12 2.05208 -0.00112 0.00000 -0.01057 -0.01057 2.04151 R13 2.08982 -0.00065 0.00000 -0.00498 -0.00498 2.08484 R14 3.55671 0.00033 0.00000 0.00988 0.00986 3.56657 R15 2.04339 0.00009 0.00000 0.00052 0.00052 2.04391 R16 2.04421 -0.00003 0.00000 -0.00034 -0.00034 2.04387 R17 2.04208 0.00000 0.00000 -0.00058 -0.00058 2.04150 R18 2.04085 -0.00003 0.00000 -0.00073 -0.00073 2.04012 R19 3.18865 0.00136 0.00000 0.02753 0.02753 3.21617 R20 2.75519 -0.00128 0.00000 -0.00992 -0.00992 2.74527 A1 1.96556 -0.00017 0.00000 0.00109 0.00105 1.96661 A2 2.17569 0.00052 0.00000 0.00729 0.00731 2.18300 A3 2.14192 -0.00035 0.00000 -0.00835 -0.00834 2.13358 A4 1.95474 0.00010 0.00000 -0.00088 -0.00090 1.95384 A5 2.19287 -0.00011 0.00000 0.00061 0.00058 2.19344 A6 2.13557 0.00001 0.00000 0.00025 0.00021 2.13578 A7 1.89565 -0.00038 0.00000 -0.00006 -0.00008 1.89557 A8 1.99572 0.00021 0.00000 0.00783 0.00784 2.00356 A9 1.84830 0.00014 0.00000 -0.00102 -0.00105 1.84725 A10 2.00826 0.00010 0.00000 -0.00368 -0.00370 2.00456 A11 1.89714 0.00058 0.00000 0.00906 0.00912 1.90627 A12 1.80787 -0.00062 0.00000 -0.01211 -0.01210 1.79577 A13 2.00628 0.00063 0.00000 0.00969 0.00971 2.01599 A14 2.08098 -0.00037 0.00000 -0.00452 -0.00462 2.07637 A15 2.19529 -0.00026 0.00000 -0.00451 -0.00461 2.19069 A16 2.02827 0.00013 0.00000 -0.00290 -0.00295 2.02533 A17 2.17923 0.00047 0.00000 0.01227 0.01219 2.19142 A18 2.07472 -0.00058 0.00000 -0.00847 -0.00855 2.06617 A19 1.93646 -0.00017 0.00000 0.00421 0.00422 1.94069 A20 1.98501 0.00006 0.00000 -0.00074 -0.00071 1.98429 A21 1.80767 0.00001 0.00000 -0.00820 -0.00820 1.79947 A22 1.98220 -0.00008 0.00000 -0.00641 -0.00642 1.97578 A23 1.81660 0.00020 0.00000 0.00130 0.00129 1.81788 A24 1.91983 0.00000 0.00000 0.01021 0.01022 1.93005 A25 2.15825 -0.00034 0.00000 -0.00798 -0.00843 2.14982 A26 2.16092 -0.00034 0.00000 -0.00768 -0.00814 2.15279 A27 1.96387 0.00069 0.00000 0.01655 0.01610 1.97996 A28 2.15990 -0.00049 0.00000 -0.01143 -0.01163 2.14827 A29 2.16200 -0.00032 0.00000 -0.00834 -0.00855 2.15346 A30 1.96117 0.00081 0.00000 0.02029 0.02009 1.98126 A31 1.68730 -0.00033 0.00000 0.00135 0.00134 1.68863 A32 1.84169 0.00142 0.00000 0.02630 0.02638 1.86807 A33 1.97626 -0.00103 0.00000 -0.03117 -0.03113 1.94513 A34 2.05092 -0.00077 0.00000 -0.01594 -0.01593 2.03499 D1 -0.08773 -0.00009 0.00000 -0.00524 -0.00526 -0.09299 D2 3.05227 -0.00036 0.00000 -0.01970 -0.01971 3.03256 D3 3.04774 0.00013 0.00000 0.00019 0.00021 3.04795 D4 -0.09544 -0.00014 0.00000 -0.01426 -0.01425 -0.10969 D5 -0.80620 0.00031 0.00000 0.00998 0.00998 -0.79622 D6 -3.06642 0.00052 0.00000 0.01579 0.01577 -3.05065 D7 1.13337 0.00047 0.00000 0.00906 0.00902 1.14239 D8 2.34138 0.00009 0.00000 0.00460 0.00463 2.34601 D9 0.08116 0.00029 0.00000 0.01041 0.01042 0.09158 D10 -2.00223 0.00025 0.00000 0.00368 0.00366 -1.99857 D11 0.00359 -0.00032 0.00000 -0.05717 -0.05716 -0.05358 D12 3.12794 0.00009 0.00000 -0.01707 -0.01708 3.11086 D13 3.13846 -0.00007 0.00000 -0.05116 -0.05116 3.08730 D14 -0.02037 0.00034 0.00000 -0.01107 -0.01108 -0.03145 D15 0.93337 -0.00020 0.00000 -0.00341 -0.00338 0.92998 D16 -3.08055 -0.00022 0.00000 -0.00208 -0.00208 -3.08262 D17 -1.10159 -0.00077 0.00000 -0.01338 -0.01341 -1.11500 D18 -2.20670 0.00006 0.00000 0.01050 0.01052 -2.19618 D19 0.06258 0.00004 0.00000 0.01183 0.01183 0.07440 D20 2.04154 -0.00051 0.00000 0.00053 0.00049 2.04203 D21 3.13926 0.00036 0.00000 0.01039 0.01038 -3.13354 D22 0.01748 -0.00049 0.00000 -0.04961 -0.04960 -0.03212 D23 -0.00408 0.00007 0.00000 -0.00548 -0.00550 -0.00957 D24 -3.12586 -0.00079 0.00000 -0.06548 -0.06547 3.09185 D25 -0.91016 0.00003 0.00000 0.00136 0.00134 -0.90883 D26 2.26728 -0.00012 0.00000 -0.01753 -0.01758 2.24970 D27 3.11067 -0.00001 0.00000 -0.00634 -0.00634 3.10433 D28 0.00493 -0.00016 0.00000 -0.02523 -0.02525 -0.02033 D29 1.09316 0.00030 0.00000 0.00491 0.00490 1.09805 D30 -2.01258 0.00016 0.00000 -0.01399 -0.01402 -2.02661 D31 1.11005 0.00028 0.00000 0.00862 0.00856 1.11861 D32 -0.92389 0.00036 0.00000 0.00481 0.00473 -0.91916 D33 -3.06738 0.00029 0.00000 0.01129 0.01126 -3.05612 D34 -0.00200 0.00010 0.00000 0.00349 0.00350 0.00150 D35 -3.09587 -0.00009 0.00000 -0.01875 -0.01889 -3.11475 D36 3.10102 0.00025 0.00000 0.02384 0.02386 3.12489 D37 0.00716 0.00007 0.00000 0.00160 0.00148 0.00864 D38 0.89050 -0.00004 0.00000 -0.00896 -0.00893 0.88157 D39 -3.13097 -0.00017 0.00000 -0.01177 -0.01170 3.14051 D40 -1.04334 -0.00008 0.00000 -0.00195 -0.00191 -1.04525 D41 -2.29581 0.00016 0.00000 0.01246 0.01235 -2.28346 D42 -0.03410 0.00003 0.00000 0.00966 0.00958 -0.02452 D43 2.05354 0.00012 0.00000 0.01947 0.01938 2.07291 D44 -1.01521 -0.00025 0.00000 -0.00251 -0.00250 -1.01771 D45 -3.04681 0.00060 0.00000 0.02335 0.02335 -3.02346 D46 1.01096 -0.00036 0.00000 -0.00061 -0.00060 1.01036 D47 -1.02064 0.00049 0.00000 0.02525 0.02525 -0.99539 D48 3.14041 -0.00033 0.00000 -0.00210 -0.00208 3.13832 D49 1.10880 0.00052 0.00000 0.02376 0.02377 1.13257 D50 -0.07098 -0.00004 0.00000 -0.00179 -0.00177 -0.07274 D51 1.85038 0.00110 0.00000 0.01967 0.01960 1.86998 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.113986 0.001800 NO RMS Displacement 0.020773 0.001200 NO Predicted change in Energy=-2.839143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117462 0.189048 -0.150870 2 6 0 0.366055 0.186417 -0.173388 3 6 0 0.933485 1.534195 -0.622975 4 6 0 0.337103 2.616532 0.235245 5 6 0 -0.996406 2.616403 0.317381 6 6 0 -1.700444 1.545563 -0.449393 7 1 0 2.034852 1.566699 -0.713194 8 1 0 0.994882 3.326602 0.713486 9 1 0 -1.592087 3.330882 0.866725 10 1 0 -2.798182 1.588397 -0.347911 11 6 0 1.151808 -0.845123 0.169883 12 6 0 -1.880449 -0.871992 0.100889 13 1 0 -1.478839 -1.860784 0.268470 14 1 0 -2.958720 -0.833112 0.137301 15 1 0 2.232175 -0.800088 0.145006 16 1 0 0.768732 -1.789449 0.532230 17 16 0 -1.187388 1.846986 -2.240482 18 8 0 0.491113 1.712902 -1.993082 19 8 0 -1.568752 3.209787 -2.568770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483690 0.000000 3 C 2.497737 1.529905 0.000000 4 C 2.856138 2.464402 1.504549 0.000000 5 C 2.475069 2.828778 2.404147 1.336036 0.000000 6 C 1.506358 2.488749 2.639667 2.401521 1.493422 7 H 3.485860 2.231918 1.105534 2.209986 3.369345 8 H 3.879865 3.323060 2.236654 1.079623 2.150932 9 H 3.336449 3.847573 3.438867 2.151938 1.080322 10 H 2.195865 3.465314 3.742183 3.350693 2.178487 11 C 2.514355 1.341387 2.517427 3.556835 4.076609 12 C 1.330916 2.498447 3.772524 4.135867 3.605177 13 H 2.123264 2.791040 4.259092 4.831678 4.503369 14 H 2.125578 3.491431 4.618595 4.772011 3.972689 15 H 3.505140 2.134707 2.779436 3.908035 4.703813 16 H 2.817588 2.136373 3.522535 4.437023 4.751147 17 S 2.668357 3.073037 2.685567 3.007574 2.677898 18 O 2.881560 2.378462 1.450800 2.409503 2.892622 19 O 3.895481 4.315333 3.585375 3.441908 3.001592 6 7 8 9 10 6 C 0.000000 7 H 3.744660 0.000000 8 H 3.433536 2.492831 0.000000 9 H 2.220648 4.331648 2.591507 0.000000 10 H 1.103251 4.846867 4.305258 2.442593 0.000000 11 C 3.772827 2.715967 4.209918 5.045153 4.668249 12 C 2.485917 4.683966 5.125524 4.281801 2.664052 13 H 3.488213 5.005730 5.764226 5.227249 3.743987 14 H 2.754190 5.605194 5.767684 4.442814 2.474855 15 H 4.617454 2.525297 4.345530 5.675454 5.590378 16 H 4.264119 3.797088 5.124253 5.648287 4.990728 17 S 1.887348 3.576871 3.959481 3.467055 2.498670 18 O 2.685870 2.010627 3.191131 3.890511 3.679884 19 O 2.697915 4.373656 4.166421 3.437708 3.012079 11 12 13 14 15 11 C 0.000000 12 C 3.033162 0.000000 13 H 2.821630 1.080316 0.000000 14 H 4.110675 1.079585 1.806478 0.000000 15 H 1.081591 4.113490 3.861599 5.191006 0.000000 16 H 1.081571 2.836537 2.264119 3.868390 1.808437 17 S 4.304550 3.654476 4.486351 3.996798 4.938722 18 O 3.414444 4.085425 4.665465 4.787699 3.730662 19 O 5.598568 4.887245 5.811085 5.059631 6.155544 16 17 18 19 16 H 0.000000 17 S 4.973731 0.000000 18 O 4.326747 1.701926 0.000000 19 O 6.330276 1.452735 2.610579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074623 0.941527 -0.153403 2 6 0 1.522324 -0.431072 0.188463 3 6 0 0.398837 -1.456474 0.024337 4 6 0 -0.170686 -1.326847 -1.362208 5 6 0 -0.537793 -0.093182 -1.720393 6 6 0 -0.329258 0.975667 -0.698441 7 1 0 0.664581 -2.487192 0.323011 8 1 0 -0.266330 -2.211905 -1.973035 9 1 0 -0.985348 0.179769 -2.665003 10 1 0 -0.646851 1.974446 -1.043025 11 6 0 2.758232 -0.776216 0.579265 12 6 0 1.806407 2.043487 -0.006719 13 1 0 2.795558 2.041089 0.427628 14 1 0 1.462840 3.026862 -0.290338 15 1 0 3.042904 -1.793346 0.812177 16 1 0 3.575404 -0.072016 0.657539 17 16 0 -1.372781 0.418235 0.772074 18 8 0 -0.616377 -1.090148 0.993856 19 8 0 -2.735421 0.263795 0.292702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641363 0.9775570 0.8639951 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 351.1848252504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000930 0.001799 0.000038 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336539496103E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 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 0.003408842 0.005723807 -0.000645431 2 6 0.007270760 -0.007640155 0.002494797 3 6 -0.000128860 -0.002110318 -0.004378106 4 6 0.008366607 0.001368305 0.001205373 5 6 -0.008059196 -0.001773845 0.000304351 6 6 0.000519863 0.001338824 -0.001872282 7 1 0.001383787 -0.000512220 0.000329512 8 1 0.000774296 0.000739598 -0.000078664 9 1 -0.000994661 0.001784532 0.000784255 10 1 -0.000536494 -0.000136801 -0.000524190 11 6 -0.006326160 0.009372049 -0.000140615 12 6 -0.003115530 -0.005525197 -0.001129113 13 1 -0.000640824 -0.000554350 0.001653288 14 1 -0.000400088 -0.000918642 0.000168117 15 1 -0.000581325 -0.000352929 -0.000614159 16 1 0.000256950 -0.000129977 -0.001564988 17 16 0.001898599 -0.003736236 0.001822513 18 8 -0.002240735 0.000492988 0.002292286 19 8 -0.000855831 0.002570568 -0.000106944 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372049 RMS 0.003128209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011325216 RMS 0.001764851 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 DE= 2.85D-04 DEPred=-2.84D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.62D-01 DXMaxT set to 5.22D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66957. Iteration 1 RMS(Cart)= 0.01394909 RMS(Int)= 0.00021163 Iteration 2 RMS(Cart)= 0.00022114 RMS(Int)= 0.00002045 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80377 0.00125 0.00488 0.00000 0.00488 2.80865 R2 2.84660 0.00107 -0.00061 0.00000 -0.00061 2.84599 R3 2.51507 0.00809 0.00667 0.00000 0.00667 2.52173 R4 2.89110 -0.00051 0.00047 0.00000 0.00046 2.89157 R5 2.53485 -0.01133 -0.01136 0.00000 -0.01136 2.52350 R6 2.84319 0.00153 0.00691 0.00000 0.00691 2.85009 R7 2.08916 0.00134 0.00395 0.00000 0.00395 2.09311 R8 2.74162 -0.00162 -0.00321 0.00000 -0.00322 2.73840 R9 2.52474 0.00845 0.01212 0.00000 0.01212 2.53686 R10 2.04019 0.00092 -0.00085 0.00000 -0.00085 2.03934 R11 2.82216 0.00064 0.00159 0.00000 0.00160 2.82376 R12 2.04151 0.00213 0.00708 0.00000 0.00708 2.04859 R13 2.08484 0.00048 0.00333 0.00000 0.00333 2.08818 R14 3.56657 -0.00185 -0.00660 0.00000 -0.00660 3.55997 R15 2.04391 -0.00058 -0.00035 0.00000 -0.00035 2.04356 R16 2.04387 -0.00050 0.00022 0.00000 0.00022 2.04410 R17 2.04150 0.00053 0.00039 0.00000 0.00039 2.04189 R18 2.04012 0.00037 0.00049 0.00000 0.00049 2.04061 R19 3.21617 -0.00091 -0.01843 0.00000 -0.01843 3.19775 R20 2.74527 0.00266 0.00664 0.00000 0.00664 2.75191 A1 1.96661 0.00003 -0.00070 0.00000 -0.00069 1.96592 A2 2.18300 -0.00077 -0.00489 0.00000 -0.00490 2.17810 A3 2.13358 0.00074 0.00558 0.00000 0.00558 2.13916 A4 1.95384 0.00083 0.00060 0.00000 0.00061 1.95445 A5 2.19344 -0.00043 -0.00039 0.00000 -0.00038 2.19307 A6 2.13578 -0.00039 -0.00014 0.00000 -0.00013 2.13565 A7 1.89557 0.00054 0.00005 0.00000 0.00005 1.89563 A8 2.00356 -0.00008 -0.00525 0.00000 -0.00525 1.99831 A9 1.84725 -0.00074 0.00070 0.00000 0.00071 1.84796 A10 2.00456 -0.00047 0.00248 0.00000 0.00248 2.00705 A11 1.90627 -0.00026 -0.00611 0.00000 -0.00612 1.90015 A12 1.79577 0.00096 0.00810 0.00000 0.00810 1.80387 A13 2.01599 -0.00151 -0.00650 0.00000 -0.00651 2.00948 A14 2.07637 0.00045 0.00309 0.00000 0.00311 2.07948 A15 2.19069 0.00106 0.00308 0.00000 0.00311 2.19379 A16 2.02533 -0.00068 0.00197 0.00000 0.00198 2.02731 A17 2.19142 0.00010 -0.00816 0.00000 -0.00815 2.18328 A18 2.06617 0.00058 0.00573 0.00000 0.00575 2.07191 A19 1.94069 0.00041 -0.00283 0.00000 -0.00283 1.93786 A20 1.98429 0.00022 0.00048 0.00000 0.00047 1.98476 A21 1.79947 -0.00075 0.00549 0.00000 0.00549 1.80496 A22 1.97578 -0.00028 0.00430 0.00000 0.00430 1.98008 A23 1.81788 0.00020 -0.00086 0.00000 -0.00086 1.81702 A24 1.93005 0.00015 -0.00684 0.00000 -0.00685 1.92320 A25 2.14982 0.00007 0.00564 0.00000 0.00574 2.15557 A26 2.15279 0.00015 0.00545 0.00000 0.00555 2.15833 A27 1.97996 -0.00016 -0.01078 0.00000 -0.01068 1.96928 A28 2.14827 0.00072 0.00779 0.00000 0.00783 2.15610 A29 2.15346 0.00061 0.00572 0.00000 0.00577 2.15923 A30 1.98126 -0.00131 -0.01345 0.00000 -0.01340 1.96785 A31 1.68863 0.00069 -0.00089 0.00000 -0.00089 1.68774 A32 1.86807 -0.00089 -0.01766 0.00000 -0.01768 1.85039 A33 1.94513 0.00033 0.02084 0.00000 0.02083 1.96597 A34 2.03499 0.00128 0.01067 0.00000 0.01067 2.04566 D1 -0.09299 -0.00017 0.00352 0.00000 0.00352 -0.08946 D2 3.03256 0.00056 0.01320 0.00000 0.01320 3.04576 D3 3.04795 -0.00063 -0.00014 0.00000 -0.00014 3.04781 D4 -0.10969 0.00010 0.00954 0.00000 0.00954 -0.10015 D5 -0.79622 -0.00059 -0.00668 0.00000 -0.00668 -0.80290 D6 -3.05065 -0.00076 -0.01056 0.00000 -0.01056 -3.06120 D7 1.14239 -0.00058 -0.00604 0.00000 -0.00603 1.13636 D8 2.34601 -0.00015 -0.00310 0.00000 -0.00310 2.34290 D9 0.09158 -0.00032 -0.00698 0.00000 -0.00698 0.08460 D10 -1.99857 -0.00014 -0.00245 0.00000 -0.00245 -2.00102 D11 -0.05358 0.00153 0.03828 0.00000 0.03828 -0.01530 D12 3.11086 0.00027 0.01143 0.00000 0.01143 3.12229 D13 3.08730 0.00102 0.03426 0.00000 0.03426 3.12156 D14 -0.03145 -0.00023 0.00742 0.00000 0.00742 -0.02403 D15 0.92998 0.00090 0.00226 0.00000 0.00226 0.93224 D16 -3.08262 0.00067 0.00139 0.00000 0.00139 -3.08123 D17 -1.11500 0.00133 0.00898 0.00000 0.00899 -1.10601 D18 -2.19618 0.00019 -0.00705 0.00000 -0.00705 -2.20323 D19 0.07440 -0.00004 -0.00792 0.00000 -0.00792 0.06648 D20 2.04203 0.00062 -0.00033 0.00000 -0.00032 2.04171 D21 -3.13354 -0.00101 -0.00695 0.00000 -0.00695 -3.14049 D22 -0.03212 0.00088 0.03321 0.00000 0.03321 0.00109 D23 -0.00957 -0.00019 0.00368 0.00000 0.00368 -0.00589 D24 3.09185 0.00169 0.04384 0.00000 0.04384 3.13569 D25 -0.90883 0.00009 -0.00090 0.00000 -0.00089 -0.90972 D26 2.24970 0.00037 0.01177 0.00000 0.01178 2.26148 D27 3.10433 0.00011 0.00424 0.00000 0.00424 3.10857 D28 -0.02033 0.00039 0.01691 0.00000 0.01691 -0.00341 D29 1.09805 -0.00063 -0.00328 0.00000 -0.00328 1.09478 D30 -2.02661 -0.00035 0.00939 0.00000 0.00940 -2.01721 D31 1.11861 -0.00082 -0.00573 0.00000 -0.00572 1.11289 D32 -0.91916 -0.00093 -0.00317 0.00000 -0.00315 -0.92231 D33 -3.05612 -0.00079 -0.00754 0.00000 -0.00753 -3.06365 D34 0.00150 -0.00009 -0.00234 0.00000 -0.00235 -0.00085 D35 -3.11475 0.00031 0.01265 0.00000 0.01268 -3.10208 D36 3.12489 -0.00039 -0.01598 0.00000 -0.01598 3.10890 D37 0.00864 0.00000 -0.00099 0.00000 -0.00096 0.00768 D38 0.88157 -0.00013 0.00598 0.00000 0.00597 0.88754 D39 3.14051 0.00030 0.00784 0.00000 0.00782 -3.13485 D40 -1.04525 0.00046 0.00128 0.00000 0.00127 -1.04398 D41 -2.28346 -0.00051 -0.00827 0.00000 -0.00825 -2.29171 D42 -0.02452 -0.00007 -0.00642 0.00000 -0.00640 -0.03092 D43 2.07291 0.00009 -0.01298 0.00000 -0.01295 2.05996 D44 -1.01771 0.00037 0.00167 0.00000 0.00167 -1.01604 D45 -3.02346 -0.00001 -0.01564 0.00000 -0.01564 -3.03910 D46 1.01036 0.00061 0.00040 0.00000 0.00040 1.01076 D47 -0.99539 0.00022 -0.01691 0.00000 -0.01691 -1.01230 D48 3.13832 0.00047 0.00139 0.00000 0.00139 3.13971 D49 1.13257 0.00009 -0.01592 0.00000 -0.01592 1.11665 D50 -0.07274 0.00014 0.00118 0.00000 0.00118 -0.07157 D51 1.86998 -0.00044 -0.01312 0.00000 -0.01311 1.85687 Item Value Threshold Converged? Maximum Force 0.011325 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.076568 0.001800 NO RMS Displacement 0.013929 0.001200 NO Predicted change in Energy=-9.240314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118238 0.190999 -0.149040 2 6 0 0.367915 0.187369 -0.167507 3 6 0 0.938403 1.533732 -0.618298 4 6 0 0.341847 2.620948 0.240051 5 6 0 -0.998492 2.617178 0.315196 6 6 0 -1.698503 1.546259 -0.456782 7 1 0 2.042333 1.558801 -0.705173 8 1 0 0.996852 3.338220 0.710268 9 1 0 -1.594421 3.343478 0.856084 10 1 0 -2.799199 1.588862 -0.368975 11 6 0 1.148003 -0.843011 0.168666 12 6 0 -1.879266 -0.875536 0.104098 13 1 0 -1.480209 -1.858540 0.308988 14 1 0 -2.958483 -0.849268 0.129899 15 1 0 2.228509 -0.806907 0.143255 16 1 0 0.767634 -1.801583 0.495025 17 16 0 -1.176295 1.850424 -2.241072 18 8 0 0.490935 1.716574 -1.984397 19 8 0 -1.587851 3.211867 -2.553736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486272 0.000000 3 C 2.500582 1.530152 0.000000 4 C 2.861449 2.467607 1.508204 0.000000 5 C 2.473096 2.829142 2.407661 1.342449 0.000000 6 C 1.506035 2.490049 2.641878 2.409058 1.494267 7 H 3.488463 2.230154 1.107626 2.216586 3.377562 8 H 3.888060 3.330752 2.241580 1.079173 2.158096 9 H 3.342926 3.854806 3.444442 2.156544 1.084068 10 H 2.197277 3.469206 3.746315 3.361887 2.183592 11 C 2.511167 1.335377 2.512399 3.557245 4.074533 12 C 1.334443 2.500672 3.776995 4.144541 3.608237 13 H 2.131062 2.797920 4.268145 4.836368 4.501572 14 H 2.132244 3.496855 4.628630 4.790272 3.986496 15 H 3.504564 2.132362 2.779016 3.913955 4.708233 16 H 2.818105 2.134164 3.520367 4.450291 4.762037 17 S 2.670891 3.074087 2.684332 3.009058 2.674703 18 O 2.878428 2.377960 1.449098 2.405886 2.884027 19 O 3.889568 4.320497 3.597779 3.446471 2.988606 6 7 8 9 10 6 C 0.000000 7 H 3.749094 0.000000 8 H 3.440649 2.502565 0.000000 9 H 2.228104 4.341494 2.595378 0.000000 10 H 1.105015 4.853284 4.316830 2.455796 0.000000 11 C 3.768606 2.707789 4.218870 5.051745 4.667276 12 C 2.492459 4.686134 5.137629 4.294962 2.672702 13 H 3.496672 5.011492 5.770890 5.231955 3.752859 14 H 2.769530 5.612869 5.789348 4.468459 2.493738 15 H 4.617235 2.520132 4.361256 5.687584 5.592847 16 H 4.265655 3.789131 5.149412 5.672859 4.996390 17 S 1.883855 3.578211 3.955567 3.463584 2.491381 18 O 2.675117 2.016964 3.185421 3.881219 3.667544 19 O 2.680244 4.396367 4.165378 3.412365 2.979041 11 12 13 14 15 11 C 0.000000 12 C 3.028132 0.000000 13 H 2.821080 1.080520 0.000000 14 H 4.106674 1.079845 1.798888 0.000000 15 H 1.081408 4.108535 3.858496 5.187182 0.000000 16 H 1.081690 2.831337 2.256247 3.863181 1.802021 17 S 4.296951 3.663993 4.511273 4.010740 4.933469 18 O 3.408649 4.086404 4.682570 4.790853 3.730151 19 O 5.598070 4.884246 5.823727 5.057009 6.163514 16 17 18 19 16 H 0.000000 17 S 4.960065 0.000000 18 O 4.312948 1.692174 0.000000 19 O 6.322810 1.456249 2.623242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072782 0.942633 -0.159299 2 6 0 1.525615 -0.431212 0.182016 3 6 0 0.403200 -1.459471 0.026348 4 6 0 -0.174658 -1.334922 -1.361185 5 6 0 -0.546156 -0.094343 -1.714909 6 6 0 -0.335987 0.973370 -0.690872 7 1 0 0.678527 -2.489056 0.327988 8 1 0 -0.282938 -2.221445 -1.966963 9 1 0 -1.010719 0.172210 -2.657424 10 1 0 -0.662949 1.974362 -1.025786 11 6 0 2.756376 -0.770267 0.573808 12 6 0 1.810495 2.045303 -0.015649 13 1 0 2.815729 2.043564 0.380617 14 1 0 1.469747 3.033791 -0.285552 15 1 0 3.048759 -1.783533 0.813070 16 1 0 3.566389 -0.062162 0.685701 17 16 0 -1.370303 0.409608 0.779254 18 8 0 -0.611603 -1.087946 0.991764 19 8 0 -2.734359 0.281947 0.285577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647427 0.9779048 0.8634148 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 351.1549831839 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 0.000582 0.000020 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000635 -0.001216 -0.000018 Ang= 0.16 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) = -0.340296253526E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 0.9990 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 0.001830475 0.001229729 -0.000289023 2 6 0.001609210 -0.002119880 0.000756723 3 6 -0.000705733 0.000028860 -0.000336277 4 6 0.001024828 -0.000782098 -0.000487432 5 6 -0.001158655 -0.000074341 0.000039800 6 6 0.000162967 0.000486379 0.000087173 7 1 -0.000013981 0.000031276 -0.000068729 8 1 0.000361253 0.000205031 0.000151640 9 1 -0.000193894 -0.000149043 -0.000127759 10 1 0.000289110 -0.000042445 0.000100689 11 6 -0.001834565 0.002312443 -0.000664744 12 6 -0.001223235 -0.001536741 -0.000061399 13 1 0.000168014 -0.000044616 0.000347030 14 1 -0.000101882 0.000025731 -0.000193224 15 1 -0.000149952 0.000266729 -0.000151780 16 1 -0.000214367 0.000270350 -0.000080512 17 16 -0.001606200 -0.000629527 0.000637765 18 8 0.001038528 0.000366623 0.000620140 19 8 0.000718081 0.000155539 -0.000280079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312443 RMS 0.000796526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709044 RMS 0.000477267 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01149 0.01388 0.01716 0.01863 Eigenvalues --- 0.01958 0.02269 0.02556 0.02809 0.04296 Eigenvalues --- 0.04414 0.04575 0.05330 0.05970 0.06258 Eigenvalues --- 0.07089 0.07976 0.10454 0.11157 0.12647 Eigenvalues --- 0.13201 0.15017 0.15991 0.16000 0.16007 Eigenvalues --- 0.16047 0.16291 0.18590 0.20605 0.21007 Eigenvalues --- 0.24518 0.25063 0.26371 0.33513 0.33634 Eigenvalues --- 0.33717 0.33763 0.35760 0.36923 0.37228 Eigenvalues --- 0.37230 0.37290 0.37740 0.38568 0.40180 Eigenvalues --- 0.40781 0.42949 0.46860 0.47457 0.63497 Eigenvalues --- 0.74852 RFO step: Lambda=-1.67120532D-04 EMin= 2.66233980D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.01827809 RMS(Int)= 0.00059911 Iteration 2 RMS(Cart)= 0.00063053 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80865 -0.00050 0.00000 -0.00304 -0.00304 2.80561 R2 2.84599 0.00006 0.00000 0.00088 0.00087 2.84687 R3 2.52173 0.00192 0.00000 0.00585 0.00585 2.52758 R4 2.89157 -0.00039 0.00000 -0.00101 -0.00100 2.89056 R5 2.52350 -0.00371 0.00000 -0.00560 -0.00560 2.51789 R6 2.85009 -0.00064 0.00000 -0.00433 -0.00433 2.84576 R7 2.09311 -0.00001 0.00000 -0.00178 -0.00178 2.09133 R8 2.73840 -0.00073 0.00000 -0.00003 -0.00003 2.73837 R9 2.53686 0.00100 0.00000 -0.00422 -0.00422 2.53264 R10 2.03934 0.00042 0.00000 0.00148 0.00148 2.04082 R11 2.82376 -0.00049 0.00000 -0.00141 -0.00142 2.82234 R12 2.04859 -0.00006 0.00000 -0.00358 -0.00358 2.04501 R13 2.08818 -0.00028 0.00000 -0.00236 -0.00236 2.08582 R14 3.55997 -0.00041 0.00000 0.00189 0.00189 3.56186 R15 2.04356 -0.00014 0.00000 -0.00008 -0.00008 2.04349 R16 2.04410 -0.00019 0.00000 -0.00046 -0.00046 2.04363 R17 2.04189 0.00017 0.00000 0.00043 0.00043 2.04232 R18 2.04061 0.00010 0.00000 0.00018 0.00018 2.04079 R19 3.19775 0.00058 0.00000 0.01038 0.01038 3.20813 R20 2.75191 0.00000 0.00000 -0.00431 -0.00431 2.74760 A1 1.96592 -0.00011 0.00000 -0.00039 -0.00040 1.96552 A2 2.17810 0.00010 0.00000 0.00297 0.00298 2.18108 A3 2.13916 0.00001 0.00000 -0.00259 -0.00258 2.13658 A4 1.95445 0.00034 0.00000 0.00014 0.00014 1.95459 A5 2.19307 -0.00021 0.00000 -0.00002 -0.00002 2.19305 A6 2.13565 -0.00013 0.00000 -0.00013 -0.00013 2.13552 A7 1.89563 -0.00008 0.00000 -0.00059 -0.00060 1.89503 A8 1.99831 0.00011 0.00000 0.00262 0.00263 2.00094 A9 1.84796 -0.00015 0.00000 0.00018 0.00017 1.84813 A10 2.00705 -0.00008 0.00000 -0.00150 -0.00150 2.00554 A11 1.90015 0.00031 0.00000 0.00380 0.00381 1.90396 A12 1.80387 -0.00010 0.00000 -0.00433 -0.00433 1.79954 A13 2.00948 -0.00007 0.00000 0.00277 0.00277 2.01225 A14 2.07948 -0.00010 0.00000 -0.00196 -0.00196 2.07752 A15 2.19379 0.00017 0.00000 -0.00065 -0.00066 2.19314 A16 2.02731 -0.00014 0.00000 -0.00139 -0.00139 2.02592 A17 2.18328 0.00034 0.00000 0.00553 0.00552 2.18880 A18 2.07191 -0.00021 0.00000 -0.00393 -0.00393 2.06798 A19 1.93786 0.00002 0.00000 0.00211 0.00211 1.93996 A20 1.98476 0.00011 0.00000 -0.00069 -0.00068 1.98409 A21 1.80496 -0.00024 0.00000 -0.00372 -0.00373 1.80123 A22 1.98008 -0.00014 0.00000 -0.00230 -0.00231 1.97777 A23 1.81702 0.00020 0.00000 0.00153 0.00153 1.81855 A24 1.92320 0.00005 0.00000 0.00326 0.00326 1.92646 A25 2.15557 -0.00021 0.00000 -0.00376 -0.00377 2.15180 A26 2.15833 -0.00020 0.00000 -0.00350 -0.00351 2.15483 A27 1.96928 0.00041 0.00000 0.00725 0.00724 1.97652 A28 2.15610 -0.00010 0.00000 -0.00399 -0.00400 2.15210 A29 2.15923 -0.00002 0.00000 -0.00256 -0.00257 2.15666 A30 1.96785 0.00011 0.00000 0.00653 0.00652 1.97438 A31 1.68774 0.00001 0.00000 0.00003 0.00003 1.68777 A32 1.85039 0.00064 0.00000 0.01183 0.01184 1.86223 A33 1.96597 -0.00059 0.00000 -0.01657 -0.01655 1.94942 A34 2.04566 -0.00011 0.00000 -0.00528 -0.00528 2.04038 D1 -0.08946 -0.00012 0.00000 -0.00480 -0.00480 -0.09427 D2 3.04576 -0.00006 0.00000 -0.00630 -0.00630 3.03946 D3 3.04781 -0.00012 0.00000 -0.00478 -0.00478 3.04303 D4 -0.10015 -0.00006 0.00000 -0.00627 -0.00627 -0.10642 D5 -0.80290 0.00001 0.00000 0.00507 0.00507 -0.79784 D6 -3.06120 0.00009 0.00000 0.00699 0.00699 -3.05421 D7 1.13636 0.00013 0.00000 0.00579 0.00578 1.14215 D8 2.34290 0.00001 0.00000 0.00502 0.00502 2.34793 D9 0.08460 0.00009 0.00000 0.00695 0.00695 0.09155 D10 -2.00102 0.00013 0.00000 0.00575 0.00574 -1.99528 D11 -0.01530 0.00028 0.00000 0.08014 0.08014 0.06484 D12 3.12229 0.00016 0.00000 0.07218 0.07218 -3.08871 D13 3.12156 0.00028 0.00000 0.08017 0.08017 -3.08145 D14 -0.02403 0.00016 0.00000 0.07222 0.07222 0.04819 D15 0.93224 0.00016 0.00000 0.00174 0.00175 0.93399 D16 -3.08123 0.00007 0.00000 0.00132 0.00132 -3.07991 D17 -1.10601 -0.00009 0.00000 -0.00248 -0.00248 -1.10849 D18 -2.20323 0.00010 0.00000 0.00318 0.00318 -2.20004 D19 0.06648 0.00001 0.00000 0.00276 0.00276 0.06924 D20 2.04171 -0.00014 0.00000 -0.00104 -0.00105 2.04066 D21 -3.14049 -0.00009 0.00000 -0.01014 -0.01014 3.13255 D22 0.00109 -0.00004 0.00000 -0.00039 -0.00039 0.00071 D23 -0.00589 -0.00002 0.00000 -0.01178 -0.01178 -0.01767 D24 3.13569 0.00003 0.00000 -0.00202 -0.00202 3.13367 D25 -0.90972 0.00005 0.00000 -0.00040 -0.00040 -0.91012 D26 2.26148 0.00004 0.00000 -0.00599 -0.00600 2.25549 D27 3.10857 0.00002 0.00000 -0.00225 -0.00225 3.10632 D28 -0.00341 0.00002 0.00000 -0.00785 -0.00785 -0.01126 D29 1.09478 -0.00001 0.00000 0.00150 0.00150 1.09628 D30 -2.01721 -0.00001 0.00000 -0.00409 -0.00409 -2.02130 D31 1.11289 -0.00008 0.00000 0.00218 0.00217 1.11506 D32 -0.92231 -0.00007 0.00000 0.00091 0.00090 -0.92141 D33 -3.06365 -0.00007 0.00000 0.00318 0.00318 -3.06048 D34 -0.00085 0.00004 0.00000 0.00120 0.00120 0.00035 D35 -3.10208 0.00004 0.00000 -0.00515 -0.00517 -3.10725 D36 3.10890 0.00004 0.00000 0.00719 0.00720 3.11610 D37 0.00768 0.00004 0.00000 0.00084 0.00083 0.00851 D38 0.88754 -0.00007 0.00000 -0.00315 -0.00314 0.88440 D39 -3.13485 -0.00001 0.00000 -0.00422 -0.00421 -3.13906 D40 -1.04398 0.00010 0.00000 -0.00052 -0.00051 -1.04449 D41 -2.29171 -0.00006 0.00000 0.00300 0.00299 -2.28872 D42 -0.03092 0.00000 0.00000 0.00193 0.00192 -0.02899 D43 2.05996 0.00011 0.00000 0.00563 0.00562 2.06558 D44 -1.01604 -0.00005 0.00000 -0.00199 -0.00199 -1.01803 D45 -3.03910 0.00040 0.00000 0.01261 0.01262 -3.02648 D46 1.01076 -0.00005 0.00000 -0.00055 -0.00056 1.01021 D47 -1.01230 0.00041 0.00000 0.01405 0.01405 -0.99824 D48 3.13971 -0.00007 0.00000 -0.00068 -0.00067 3.13904 D49 1.11665 0.00038 0.00000 0.01393 0.01393 1.13059 D50 -0.07157 0.00002 0.00000 -0.00001 0.00000 -0.07157 D51 1.85687 0.00058 0.00000 0.00859 0.00859 1.86546 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.124349 0.001800 NO RMS Displacement 0.018294 0.001200 NO Predicted change in Energy=-8.574266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117049 0.189992 -0.148475 2 6 0 0.367472 0.187911 -0.169096 3 6 0 0.935889 1.534189 -0.620956 4 6 0 0.341877 2.618606 0.238674 5 6 0 -0.995901 2.616983 0.319421 6 6 0 -1.698714 1.546691 -0.449423 7 1 0 2.038501 1.562612 -0.711439 8 1 0 1.000248 3.332211 0.711559 9 1 0 -1.592035 3.337093 0.864547 10 1 0 -2.797439 1.589257 -0.353025 11 6 0 1.147397 -0.838760 0.167036 12 6 0 -1.881699 -0.878662 0.101125 13 1 0 -1.480740 -1.845221 0.371329 14 1 0 -2.960882 -0.862483 0.064096 15 1 0 2.227459 -0.800670 0.130007 16 1 0 0.765054 -1.795535 0.495544 17 16 0 -1.184561 1.848531 -2.237498 18 8 0 0.489284 1.714828 -1.987614 19 8 0 -1.572685 3.212296 -2.559262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484666 0.000000 3 C 2.498931 1.529620 0.000000 4 C 2.859461 2.464794 1.505913 0.000000 5 C 2.474649 2.828042 2.405944 1.340214 0.000000 6 C 1.506498 2.488773 2.640211 2.405513 1.493517 7 H 3.486905 2.230757 1.106683 2.212774 3.373717 8 H 3.885376 3.326046 2.238889 1.079956 2.156371 9 H 3.340070 3.850381 3.442032 2.155912 1.082172 10 H 2.196245 3.466160 3.743335 3.356333 2.180354 11 C 2.507109 1.332412 2.509293 3.550686 4.069288 12 C 1.337539 2.503870 3.779160 4.146576 3.612730 13 H 2.131797 2.800281 4.271433 4.823410 4.488767 14 H 2.133685 3.497949 4.625814 4.801737 4.004126 15 H 3.499242 2.127512 2.771942 3.906235 4.701731 16 H 2.810585 2.129290 3.516080 4.441813 4.754187 17 S 2.668207 3.073231 2.684834 3.009063 2.676555 18 O 2.878865 2.377671 1.449083 2.407260 2.888264 19 O 3.892790 4.315554 3.586923 3.441869 2.995646 6 7 8 9 10 6 C 0.000000 7 H 3.746423 0.000000 8 H 3.438075 2.496873 0.000000 9 H 2.223384 4.337431 2.596799 0.000000 10 H 1.103766 4.849277 4.312037 2.447532 0.000000 11 C 3.764406 2.707835 4.208938 5.042694 4.661273 12 C 2.493776 4.689141 5.139037 4.294101 2.671227 13 H 3.496600 5.017048 5.751249 5.206921 3.748870 14 H 2.767831 5.610381 5.805620 4.488975 2.492334 15 H 4.610930 2.515719 4.350282 5.678835 5.585219 16 H 4.258355 3.788882 5.137680 5.660026 4.986807 17 S 1.884854 3.577532 3.958742 3.464756 2.493960 18 O 2.679858 2.012924 3.187875 3.885673 3.672900 19 O 2.691012 4.379106 4.163248 3.426137 3.000293 11 12 13 14 15 11 C 0.000000 12 C 3.030076 0.000000 13 H 2.821667 1.080748 0.000000 14 H 4.109638 1.079940 1.803050 0.000000 15 H 1.081367 4.109999 3.860059 5.189128 0.000000 16 H 1.081444 2.828696 2.249775 3.865144 1.806101 17 S 4.294339 3.659609 4.531832 3.975204 4.925975 18 O 3.405355 4.087857 4.703143 4.770293 3.719315 19 O 5.589508 4.889691 5.845964 5.041123 6.146313 16 17 18 19 16 H 0.000000 17 S 4.954769 0.000000 18 O 4.308686 1.697668 0.000000 19 O 6.314684 1.453969 2.611686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076313 0.938679 -0.158882 2 6 0 1.522726 -0.434726 0.185655 3 6 0 0.397111 -1.458729 0.030267 4 6 0 -0.174815 -1.336124 -1.357408 5 6 0 -0.540936 -0.098510 -1.718572 6 6 0 -0.329529 0.972424 -0.699258 7 1 0 0.664737 -2.488474 0.334812 8 1 0 -0.278850 -2.225026 -1.961840 9 1 0 -0.996478 0.170215 -2.662693 10 1 0 -0.648533 1.971682 -1.042797 11 6 0 2.749185 -0.777223 0.577851 12 6 0 1.814919 2.044133 -0.012451 13 1 0 2.842357 2.031325 0.322544 14 1 0 1.450914 3.038142 -0.226268 15 1 0 3.031030 -1.790892 0.827636 16 1 0 3.559746 -0.069663 0.686811 17 16 0 -1.369882 0.421388 0.772714 18 8 0 -0.616552 -1.083588 0.995461 19 8 0 -2.733030 0.273706 0.288933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637397 0.9790306 0.8642274 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 351.2233336891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001109 0.000757 0.001040 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) = -0.338790677132E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9990 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 -0.001531359 -0.001051483 0.000573839 2 6 -0.000230368 0.000752607 0.001583685 3 6 -0.000228562 -0.000508245 -0.002207199 4 6 0.003496175 0.000789127 0.000657128 5 6 -0.003269568 -0.001058951 0.000176317 6 6 0.000114446 -0.000051003 -0.002574720 7 1 0.000724629 -0.000252229 0.000149347 8 1 0.000251661 0.000304886 -0.000051437 9 1 -0.000432033 0.000820409 0.000368630 10 1 -0.000333846 -0.000114859 -0.000123237 11 6 0.000310001 -0.000605058 -0.000486418 12 6 0.001342833 0.001728980 -0.000227049 13 1 -0.000178227 -0.000381488 -0.001541037 14 1 0.000148771 0.000125705 0.001321640 15 1 0.000079029 -0.000226826 0.000293383 16 1 0.000257866 -0.000141640 0.000181866 17 16 0.000574517 -0.002247724 0.001178234 18 8 -0.000615998 0.000306420 0.001062460 19 8 -0.000479966 0.001811372 -0.000335432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496175 RMS 0.001091435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517422 RMS 0.000588967 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 DE= 1.51D-04 DEPred=-8.57D-05 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.61D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01079 0.01197 0.01429 0.01681 0.01848 Eigenvalues --- 0.01969 0.02269 0.02532 0.02776 0.04315 Eigenvalues --- 0.04475 0.04515 0.05083 0.05970 0.06403 Eigenvalues --- 0.06888 0.07963 0.10437 0.11108 0.12735 Eigenvalues --- 0.13241 0.15014 0.15997 0.16001 0.16012 Eigenvalues --- 0.16044 0.16304 0.18604 0.20832 0.20953 Eigenvalues --- 0.24711 0.25056 0.26881 0.33522 0.33662 Eigenvalues --- 0.33749 0.33918 0.35899 0.36957 0.37227 Eigenvalues --- 0.37232 0.37373 0.37696 0.38495 0.39830 Eigenvalues --- 0.40828 0.42942 0.46857 0.47250 0.61891 Eigenvalues --- 0.73815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-9.21271317D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26339 0.73661 Iteration 1 RMS(Cart)= 0.01915774 RMS(Int)= 0.00071080 Iteration 2 RMS(Cart)= 0.00074299 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80561 0.00060 0.00224 -0.00236 -0.00012 2.80549 R2 2.84687 0.00008 -0.00064 0.00101 0.00037 2.84724 R3 2.52758 -0.00201 -0.00431 0.00819 0.00388 2.53146 R4 2.89056 0.00035 0.00074 -0.00105 -0.00031 2.89025 R5 2.51789 0.00113 0.00413 -0.01002 -0.00589 2.51201 R6 2.84576 0.00083 0.00319 -0.00226 0.00092 2.84669 R7 2.09133 0.00070 0.00131 -0.00036 0.00095 2.09228 R8 2.73837 -0.00075 0.00002 -0.00260 -0.00258 2.73579 R9 2.53264 0.00352 0.00311 0.00142 0.00453 2.53717 R10 2.04082 0.00033 -0.00109 0.00186 0.00077 2.04159 R11 2.82234 0.00024 0.00104 -0.00033 0.00071 2.82305 R12 2.04501 0.00097 0.00264 -0.00144 0.00120 2.04621 R13 2.08582 0.00032 0.00174 -0.00137 0.00037 2.08619 R14 3.56186 -0.00092 -0.00139 -0.00397 -0.00536 3.55650 R15 2.04349 0.00006 0.00006 -0.00026 -0.00020 2.04328 R16 2.04363 0.00009 0.00034 -0.00054 -0.00020 2.04344 R17 2.04232 -0.00011 -0.00032 0.00056 0.00025 2.04257 R18 2.04079 -0.00019 -0.00013 0.00022 0.00009 2.04088 R19 3.20813 -0.00009 -0.00765 0.00746 -0.00018 3.20794 R20 2.74760 0.00190 0.00317 -0.00097 0.00220 2.74981 A1 1.96552 0.00046 0.00029 -0.00039 -0.00009 1.96543 A2 2.18108 -0.00048 -0.00220 0.00172 -0.00048 2.18060 A3 2.13658 0.00002 0.00190 -0.00134 0.00056 2.13714 A4 1.95459 -0.00007 -0.00010 0.00041 0.00031 1.95490 A5 2.19305 0.00002 0.00001 -0.00026 -0.00025 2.19280 A6 2.13552 0.00005 0.00010 -0.00014 -0.00004 2.13548 A7 1.89503 0.00017 0.00044 -0.00209 -0.00166 1.89337 A8 2.00094 -0.00008 -0.00193 0.00151 -0.00043 2.00051 A9 1.84813 -0.00021 -0.00013 0.00126 0.00114 1.84927 A10 2.00554 -0.00015 0.00111 -0.00074 0.00037 2.00591 A11 1.90396 -0.00014 -0.00281 0.00301 0.00020 1.90416 A12 1.79954 0.00040 0.00319 -0.00253 0.00066 1.80020 A13 2.01225 -0.00067 -0.00204 0.00073 -0.00131 2.01094 A14 2.07752 0.00025 0.00145 -0.00145 0.00001 2.07752 A15 2.19314 0.00041 0.00048 0.00081 0.00130 2.19443 A16 2.02592 -0.00019 0.00102 -0.00146 -0.00043 2.02549 A17 2.18880 -0.00004 -0.00407 0.00447 0.00040 2.18920 A18 2.06798 0.00023 0.00290 -0.00293 -0.00002 2.06796 A19 1.93996 -0.00002 -0.00155 0.00024 -0.00131 1.93865 A20 1.98409 0.00011 0.00050 -0.00073 -0.00023 1.98385 A21 1.80123 -0.00022 0.00275 -0.00175 0.00100 1.80223 A22 1.97777 -0.00007 0.00170 -0.00144 0.00026 1.97803 A23 1.81855 0.00012 -0.00113 0.00255 0.00143 1.81998 A24 1.92646 0.00007 -0.00240 0.00146 -0.00094 1.92552 A25 2.15180 0.00022 0.00278 -0.00264 0.00013 2.15192 A26 2.15483 0.00021 0.00258 -0.00237 0.00020 2.15503 A27 1.97652 -0.00042 -0.00533 0.00505 -0.00029 1.97623 A28 2.15210 0.00016 0.00295 -0.00227 0.00069 2.15279 A29 2.15666 0.00013 0.00189 -0.00113 0.00077 2.15742 A30 1.97438 -0.00028 -0.00481 0.00338 -0.00142 1.97295 A31 1.68777 0.00028 -0.00002 0.00005 0.00003 1.68780 A32 1.86223 -0.00019 -0.00872 0.00829 -0.00044 1.86179 A33 1.94942 0.00009 0.01219 -0.01464 -0.00246 1.94695 A34 2.04038 0.00054 0.00389 -0.00266 0.00123 2.04161 D1 -0.09427 -0.00001 0.00354 -0.00564 -0.00211 -0.09637 D2 3.03946 0.00029 0.00464 -0.00366 0.00097 3.04044 D3 3.04303 -0.00030 0.00352 -0.00744 -0.00392 3.03911 D4 -0.10642 -0.00001 0.00462 -0.00545 -0.00084 -0.10726 D5 -0.79784 -0.00034 -0.00373 0.00302 -0.00072 -0.79855 D6 -3.05421 -0.00031 -0.00515 0.00543 0.00028 -3.05394 D7 1.14215 -0.00032 -0.00426 0.00515 0.00089 1.14304 D8 2.34793 -0.00005 -0.00370 0.00475 0.00105 2.34897 D9 0.09155 -0.00002 -0.00512 0.00716 0.00204 0.09359 D10 -1.99528 -0.00003 -0.00423 0.00688 0.00266 -1.99262 D11 0.06484 -0.00119 -0.05903 -0.02391 -0.08294 -0.01810 D12 -3.08871 -0.00095 -0.05317 -0.02595 -0.07912 3.11536 D13 -3.08145 -0.00151 -0.05906 -0.02586 -0.08492 3.11681 D14 0.04819 -0.00127 -0.05320 -0.02790 -0.08110 -0.03291 D15 0.93399 0.00037 -0.00129 0.00513 0.00384 0.93783 D16 -3.07991 0.00025 -0.00097 0.00352 0.00254 -3.07737 D17 -1.10849 0.00056 0.00183 0.00200 0.00383 -1.10467 D18 -2.20004 0.00009 -0.00234 0.00323 0.00088 -2.19916 D19 0.06924 -0.00004 -0.00203 0.00161 -0.00042 0.06882 D20 2.04066 0.00027 0.00077 0.00009 0.00086 2.04152 D21 3.13255 0.00001 0.00747 0.00140 0.00887 3.14142 D22 0.00071 -0.00028 0.00028 -0.00245 -0.00217 -0.00146 D23 -0.01767 0.00034 0.00867 0.00358 0.01225 -0.00541 D24 3.13367 0.00005 0.00149 -0.00028 0.00121 3.13488 D25 -0.91012 -0.00004 0.00030 -0.00191 -0.00161 -0.91173 D26 2.25549 0.00008 0.00442 -0.00562 -0.00120 2.25428 D27 3.10632 0.00005 0.00166 -0.00152 0.00014 3.10646 D28 -0.01126 0.00017 0.00578 -0.00524 0.00055 -0.01071 D29 1.09628 -0.00027 -0.00111 0.00006 -0.00105 1.09523 D30 -2.02130 -0.00015 0.00301 -0.00365 -0.00064 -2.02194 D31 1.11506 -0.00035 -0.00160 0.00009 -0.00151 1.11355 D32 -0.92141 -0.00036 -0.00067 0.00038 -0.00028 -0.92169 D33 -3.06048 -0.00034 -0.00234 0.00116 -0.00118 -3.06165 D34 0.00035 -0.00010 -0.00088 0.00011 -0.00077 -0.00042 D35 -3.10725 0.00011 0.00381 -0.00263 0.00119 -3.10606 D36 3.11610 -0.00023 -0.00530 0.00407 -0.00124 3.11487 D37 0.00851 -0.00002 -0.00061 0.00132 0.00072 0.00923 D38 0.88440 0.00003 0.00232 -0.00033 0.00198 0.88638 D39 -3.13906 0.00010 0.00310 -0.00236 0.00074 -3.13833 D40 -1.04449 0.00023 0.00038 0.00028 0.00066 -1.04383 D41 -2.28872 -0.00018 -0.00220 0.00237 0.00018 -2.28854 D42 -0.02899 -0.00010 -0.00142 0.00034 -0.00107 -0.03006 D43 2.06558 0.00003 -0.00414 0.00298 -0.00115 2.06443 D44 -1.01803 0.00028 0.00147 -0.00089 0.00057 -1.01746 D45 -3.02648 0.00012 -0.00929 0.01263 0.00333 -3.02315 D46 1.01021 0.00021 0.00041 -0.00034 0.00008 1.01028 D47 -0.99824 0.00005 -0.01035 0.01319 0.00284 -0.99540 D48 3.13904 0.00023 0.00050 0.00024 0.00074 3.13978 D49 1.13059 0.00008 -0.01026 0.01377 0.00350 1.13409 D50 -0.07157 0.00007 0.00000 -0.00002 -0.00002 -0.07159 D51 1.86546 0.00002 -0.00633 0.00515 -0.00117 1.86429 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.138913 0.001800 NO RMS Displacement 0.019152 0.001200 NO Predicted change in Energy=-2.185446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116780 0.190227 -0.148501 2 6 0 0.367715 0.188947 -0.166129 3 6 0 0.936631 1.533557 -0.621754 4 6 0 0.343129 2.619091 0.237673 5 6 0 -0.997110 2.617018 0.317427 6 6 0 -1.698546 1.546339 -0.452867 7 1 0 2.039766 1.560783 -0.712361 8 1 0 1.002181 3.332939 0.710173 9 1 0 -1.594727 3.337926 0.861137 10 1 0 -2.797658 1.588373 -0.358422 11 6 0 1.145432 -0.834863 0.171508 12 6 0 -1.882004 -0.880884 0.099805 13 1 0 -1.480677 -1.864767 0.297819 14 1 0 -2.961135 -0.850556 0.130233 15 1 0 2.225576 -0.793997 0.144351 16 1 0 0.762963 -1.790898 0.501677 17 16 0 -1.183926 1.846038 -2.238177 18 8 0 0.489662 1.712704 -1.987043 19 8 0 -1.569020 3.211889 -2.559999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484600 0.000000 3 C 2.499000 1.529456 0.000000 4 C 2.860043 2.463587 1.506401 0.000000 5 C 2.474010 2.827031 2.407344 1.342611 0.000000 6 C 1.506696 2.488808 2.640615 2.407505 1.493894 7 H 3.487140 2.230708 1.107185 2.213856 3.376198 8 H 3.886381 3.324926 2.239665 1.080363 2.159619 9 H 3.340032 3.850003 3.444196 2.158870 1.082809 10 H 2.196413 3.466260 3.743964 3.358906 2.181022 11 C 2.504160 1.329296 2.506447 3.546528 4.065373 12 C 1.339590 2.505294 3.780857 4.149705 3.614654 13 H 2.134156 2.801704 4.270551 4.840958 4.507840 14 H 2.136016 3.499948 4.630557 4.792510 3.989550 15 H 3.496542 2.124670 2.768719 3.898908 4.695816 16 H 2.807316 2.126494 3.513441 4.437788 4.749898 17 S 2.667014 3.073585 2.684629 3.009875 2.675897 18 O 2.877295 2.377484 1.447718 2.406735 2.887708 19 O 3.892336 4.315059 3.584952 3.440159 2.993415 6 7 8 9 10 6 C 0.000000 7 H 3.747336 0.000000 8 H 3.440716 2.498144 0.000000 9 H 2.224223 4.340931 2.601297 0.000000 10 H 1.103963 4.850434 4.315574 2.448530 0.000000 11 C 3.761406 2.705582 4.204908 5.039467 4.658417 12 C 2.496100 4.690590 5.142701 4.296570 2.673130 13 H 3.499521 5.014816 5.775012 5.234344 3.753568 14 H 2.771144 5.615472 5.791876 4.465946 2.492766 15 H 4.607882 2.512661 4.341480 5.672855 5.582235 16 H 4.255272 3.786539 5.133654 5.656214 4.983700 17 S 1.882016 3.577944 3.960140 3.464135 2.490783 18 O 2.677616 2.012639 3.187917 3.885634 3.670741 19 O 2.689022 4.377586 4.161701 3.423553 2.998716 11 12 13 14 15 11 C 0.000000 12 C 3.028634 0.000000 13 H 2.823669 1.080879 0.000000 14 H 4.106804 1.079986 1.802350 0.000000 15 H 1.081259 4.108740 3.860883 5.187039 0.000000 16 H 1.081341 2.825859 2.254093 3.858901 1.805750 17 S 4.291820 3.659177 4.504377 4.004928 4.926553 18 O 3.402862 4.087350 4.679864 4.791780 3.720186 19 O 5.586195 4.891146 5.826437 5.067424 6.144883 16 17 18 19 16 H 0.000000 17 S 4.952220 0.000000 18 O 4.306234 1.697570 0.000000 19 O 6.311884 1.455134 2.610365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076790 0.937262 -0.160072 2 6 0 1.522656 -0.436399 0.183872 3 6 0 0.395617 -1.459318 0.033350 4 6 0 -0.176098 -1.339118 -1.355152 5 6 0 -0.541749 -0.099224 -1.717876 6 6 0 -0.330068 0.971922 -0.698290 7 1 0 0.663107 -2.488892 0.340405 8 1 0 -0.280756 -2.229527 -1.957980 9 1 0 -0.998252 0.169637 -2.662224 10 1 0 -0.648654 1.971576 -1.041700 11 6 0 2.746417 -0.778535 0.574232 12 6 0 1.817396 2.043726 -0.012614 13 1 0 2.819471 2.038332 0.392498 14 1 0 1.479671 3.030792 -0.291917 15 1 0 3.030299 -1.793454 0.816042 16 1 0 3.557845 -0.071779 0.680896 17 16 0 -1.368606 0.424355 0.772625 18 8 0 -0.616537 -1.080929 0.996810 19 8 0 -2.732312 0.273647 0.287849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637608 0.9797780 0.8645106 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 351.2503728269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000066 0.000390 Ang= 0.08 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) = -0.340224107955E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9990 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 -0.003422470 -0.003209308 0.000761474 2 6 -0.002714992 0.003090618 -0.001434501 3 6 -0.000140553 0.000085212 -0.001291063 4 6 0.000607604 0.000798409 0.000723845 5 6 -0.000465975 -0.000518192 -0.000063121 6 6 0.000135232 -0.000039169 -0.000098761 7 1 0.000496798 -0.000183035 0.000152443 8 1 -0.000128106 0.000083830 -0.000134796 9 1 -0.000049625 0.000523030 0.000213431 10 1 -0.000321581 -0.000091318 -0.000024975 11 6 0.002668516 -0.003478430 0.001371366 12 6 0.002793235 0.003682705 -0.000953589 13 1 -0.000122854 0.000331210 0.000299403 14 1 0.000321210 -0.000088976 -0.000416985 15 1 0.000322759 -0.000428449 0.000080226 16 1 0.000285832 -0.000454813 0.000111013 17 16 0.000514496 -0.001255646 0.000461334 18 8 -0.000468884 0.000241056 0.000401769 19 8 -0.000310641 0.000911265 -0.000158512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682705 RMS 0.001284260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673526 RMS 0.000782321 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 DE= -1.43D-04 DEPred=-2.19D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4090D-02 4.9686D-01 Trust test= 6.56D-01 RLast= 1.66D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01133 0.01389 0.01617 0.01765 0.01945 Eigenvalues --- 0.01973 0.02270 0.02437 0.02743 0.04277 Eigenvalues --- 0.04337 0.04486 0.04952 0.05970 0.06426 Eigenvalues --- 0.06819 0.08025 0.10719 0.11088 0.12728 Eigenvalues --- 0.13266 0.15007 0.15995 0.16001 0.16013 Eigenvalues --- 0.16054 0.16335 0.18564 0.20681 0.20990 Eigenvalues --- 0.24740 0.25056 0.27242 0.33503 0.33659 Eigenvalues --- 0.33751 0.33951 0.36081 0.37144 0.37185 Eigenvalues --- 0.37231 0.37242 0.37602 0.38635 0.40518 Eigenvalues --- 0.42620 0.46777 0.46941 0.57412 0.72978 Eigenvalues --- 0.80296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.67578565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40118 0.16796 0.43086 Iteration 1 RMS(Cart)= 0.00489369 RMS(Int)= 0.00003663 Iteration 2 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80549 0.00053 0.00138 -0.00041 0.00097 2.80646 R2 2.84724 -0.00021 -0.00060 0.00038 -0.00022 2.84703 R3 2.53146 -0.00505 -0.00484 -0.00193 -0.00678 2.52468 R4 2.89025 0.00070 0.00062 0.00017 0.00078 2.89104 R5 2.51201 0.00567 0.00594 0.00074 0.00668 2.51869 R6 2.84669 0.00084 0.00131 0.00016 0.00147 2.84816 R7 2.09228 0.00048 0.00020 0.00083 0.00103 2.09330 R8 2.73579 -0.00026 0.00156 -0.00234 -0.00078 2.73501 R9 2.53717 0.00061 -0.00089 0.00283 0.00193 2.53910 R10 2.04159 -0.00008 -0.00110 0.00094 -0.00016 2.04143 R11 2.82305 0.00031 0.00018 0.00033 0.00052 2.82357 R12 2.04621 0.00048 0.00082 0.00046 0.00128 2.04750 R13 2.08619 0.00031 0.00079 -0.00006 0.00073 2.08692 R14 3.55650 -0.00035 0.00240 -0.00430 -0.00191 3.55459 R15 2.04328 0.00030 0.00016 0.00013 0.00028 2.04357 R16 2.04344 0.00033 0.00032 0.00006 0.00038 2.04381 R17 2.04257 -0.00029 -0.00033 0.00005 -0.00029 2.04228 R18 2.04088 -0.00034 -0.00013 -0.00021 -0.00034 2.04054 R19 3.20794 -0.00022 -0.00436 0.00227 -0.00210 3.20585 R20 2.74981 0.00097 0.00054 0.00117 0.00170 2.75151 A1 1.96543 0.00044 0.00023 0.00033 0.00056 1.96599 A2 2.18060 -0.00036 -0.00100 0.00003 -0.00097 2.17963 A3 2.13714 -0.00008 0.00078 -0.00037 0.00040 2.13754 A4 1.95490 -0.00049 -0.00024 -0.00042 -0.00067 1.95423 A5 2.19280 0.00016 0.00016 0.00009 0.00024 2.19304 A6 2.13548 0.00032 0.00008 0.00035 0.00043 2.13591 A7 1.89337 0.00017 0.00125 -0.00135 -0.00010 1.89327 A8 2.00051 -0.00015 -0.00088 -0.00023 -0.00110 1.99940 A9 1.84927 -0.00006 -0.00075 0.00133 0.00058 1.84984 A10 2.00591 -0.00003 0.00043 -0.00014 0.00028 2.00619 A11 1.90416 -0.00016 -0.00176 0.00073 -0.00104 1.90312 A12 1.80020 0.00023 0.00147 -0.00002 0.00146 1.80165 A13 2.01094 -0.00023 -0.00041 -0.00065 -0.00106 2.00988 A14 2.07752 0.00020 0.00084 -0.00015 0.00069 2.07821 A15 2.19443 0.00002 -0.00049 0.00080 0.00031 2.19474 A16 2.02549 0.00002 0.00086 -0.00053 0.00033 2.02581 A17 2.18920 -0.00028 -0.00262 0.00110 -0.00152 2.18768 A18 2.06796 0.00026 0.00171 -0.00060 0.00111 2.06907 A19 1.93865 0.00010 -0.00012 -0.00040 -0.00052 1.93813 A20 1.98385 -0.00002 0.00043 -0.00051 -0.00009 1.98377 A21 1.80223 -0.00017 0.00101 -0.00075 0.00026 1.80249 A22 1.97803 0.00002 0.00084 0.00000 0.00084 1.97887 A23 1.81998 0.00003 -0.00151 0.00193 0.00042 1.82040 A24 1.92552 0.00003 -0.00084 -0.00011 -0.00095 1.92457 A25 2.15192 0.00031 0.00155 -0.00024 0.00131 2.15323 A26 2.15503 0.00029 0.00139 -0.00015 0.00124 2.15627 A27 1.97623 -0.00060 -0.00294 0.00039 -0.00255 1.97368 A28 2.15279 0.00004 0.00131 -0.00048 0.00084 2.15362 A29 2.15742 -0.00002 0.00065 -0.00017 0.00048 2.15790 A30 1.97295 -0.00001 -0.00196 0.00064 -0.00132 1.97164 A31 1.68780 0.00011 -0.00003 -0.00005 -0.00008 1.68772 A32 1.86179 -0.00017 -0.00484 0.00275 -0.00209 1.85971 A33 1.94695 0.00004 0.00861 -0.00682 0.00177 1.94872 A34 2.04161 0.00024 0.00154 0.00006 0.00159 2.04320 D1 -0.09637 -0.00004 0.00333 -0.00354 -0.00021 -0.09658 D2 3.04044 0.00000 0.00213 -0.00105 0.00108 3.04152 D3 3.03911 -0.00011 0.00440 -0.00610 -0.00170 3.03742 D4 -0.10726 -0.00007 0.00320 -0.00361 -0.00041 -0.10767 D5 -0.79855 0.00000 -0.00175 0.00129 -0.00047 -0.79902 D6 -3.05394 -0.00010 -0.00318 0.00208 -0.00110 -3.05503 D7 1.14304 -0.00001 -0.00303 0.00296 -0.00007 1.14297 D8 2.34897 0.00007 -0.00279 0.00377 0.00099 2.34996 D9 0.09359 -0.00003 -0.00421 0.00457 0.00036 0.09395 D10 -1.99262 0.00005 -0.00406 0.00545 0.00139 -1.99124 D11 -0.01810 0.00034 0.01514 0.00346 0.01859 0.00049 D12 3.11536 0.00039 0.01628 0.00259 0.01886 3.13422 D13 3.11681 0.00027 0.01631 0.00066 0.01696 3.13378 D14 -0.03291 0.00032 0.01745 -0.00021 0.01723 -0.01568 D15 0.93783 0.00004 -0.00305 0.00411 0.00106 0.93889 D16 -3.07737 0.00003 -0.00209 0.00254 0.00045 -3.07692 D17 -1.10467 0.00018 -0.00122 0.00323 0.00201 -1.10265 D18 -2.19916 0.00000 -0.00190 0.00172 -0.00018 -2.19934 D19 0.06882 -0.00001 -0.00094 0.00015 -0.00079 0.06803 D20 2.04152 0.00014 -0.00007 0.00084 0.00077 2.04230 D21 3.14142 -0.00007 -0.00094 -0.00247 -0.00342 3.13801 D22 -0.00146 0.00001 0.00147 -0.00329 -0.00182 -0.00329 D23 -0.00541 -0.00003 -0.00226 0.00026 -0.00201 -0.00742 D24 3.13488 0.00005 0.00015 -0.00056 -0.00041 3.13447 D25 -0.91173 -0.00004 0.00114 -0.00179 -0.00065 -0.91238 D26 2.25428 0.00004 0.00330 -0.00151 0.00180 2.25608 D27 3.10646 0.00005 0.00089 -0.00016 0.00072 3.10718 D28 -0.01071 0.00012 0.00305 0.00012 0.00317 -0.00754 D29 1.09523 -0.00011 -0.00002 -0.00055 -0.00057 1.09466 D30 -2.02194 -0.00003 0.00215 -0.00027 0.00188 -2.02006 D31 1.11355 -0.00004 -0.00003 -0.00167 -0.00170 1.11185 D32 -0.92169 -0.00013 -0.00022 -0.00116 -0.00138 -0.92307 D33 -3.06165 -0.00014 -0.00066 -0.00134 -0.00201 -3.06366 D34 -0.00042 -0.00005 -0.00005 -0.00021 -0.00027 -0.00069 D35 -3.10606 0.00005 0.00152 0.00086 0.00239 -3.10367 D36 3.11487 -0.00013 -0.00236 -0.00053 -0.00290 3.11197 D37 0.00923 -0.00003 -0.00079 0.00054 -0.00025 0.00898 D38 0.88638 -0.00004 0.00017 0.00047 0.00064 0.88702 D39 -3.13833 0.00004 0.00137 -0.00059 0.00078 -3.13755 D40 -1.04383 0.00010 -0.00017 0.00052 0.00034 -1.04349 D41 -2.28854 -0.00015 -0.00139 -0.00049 -0.00188 -2.29042 D42 -0.03006 -0.00007 -0.00019 -0.00155 -0.00174 -0.03181 D43 2.06443 0.00000 -0.00173 -0.00044 -0.00217 2.06226 D44 -1.01746 -0.00004 0.00052 -0.00099 -0.00047 -1.01793 D45 -3.02315 -0.00007 -0.00743 0.00565 -0.00179 -3.02494 D46 1.01028 0.00001 0.00019 -0.00098 -0.00078 1.00951 D47 -0.99540 -0.00002 -0.00775 0.00566 -0.00210 -0.99750 D48 3.13978 0.00007 -0.00015 0.00011 -0.00004 3.13974 D49 1.13409 0.00004 -0.00810 0.00675 -0.00136 1.13273 D50 -0.07159 0.00012 0.00001 0.00134 0.00135 -0.07023 D51 1.86429 -0.00001 -0.00300 0.00249 -0.00051 1.86378 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.033179 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-5.570236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117496 0.190783 -0.147998 2 6 0 0.367512 0.188694 -0.165587 3 6 0 0.936374 1.533494 -0.622114 4 6 0 0.343682 2.619710 0.238377 5 6 0 -0.997579 2.617195 0.318180 6 6 0 -1.699252 1.546701 -0.452684 7 1 0 2.040056 1.559487 -0.713055 8 1 0 1.002606 3.334763 0.709039 9 1 0 -1.594533 3.340212 0.861171 10 1 0 -2.798844 1.588398 -0.359155 11 6 0 1.146981 -0.838356 0.172110 12 6 0 -1.880213 -0.878053 0.098500 13 1 0 -1.479043 -1.858651 0.311719 14 1 0 -2.959618 -0.852207 0.112676 15 1 0 2.227308 -0.800142 0.142459 16 1 0 0.765427 -1.794628 0.503304 17 16 0 -1.185204 1.846201 -2.237130 18 8 0 0.487361 1.713888 -1.986129 19 8 0 -1.574054 3.212376 -2.557132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485113 0.000000 3 C 2.499208 1.529871 0.000000 4 C 2.860771 2.464465 1.507181 0.000000 5 C 2.473697 2.827564 2.408056 1.343635 0.000000 6 C 1.506581 2.489602 2.641099 2.408836 1.494167 7 H 3.487517 2.230740 1.107728 2.215171 3.377783 8 H 3.887667 3.326570 2.240743 1.080281 2.160651 9 H 3.341391 3.851742 3.445266 2.159553 1.083488 10 H 2.196553 3.467340 3.744865 3.360969 2.182146 11 C 2.507878 1.332833 2.510143 3.550761 4.069559 12 C 1.336005 2.501991 3.777301 4.147242 3.611656 13 H 2.131252 2.798072 4.267661 4.835641 4.501672 14 H 2.132884 3.497241 4.627119 4.793933 3.991062 15 H 3.500573 2.128740 2.774336 3.905462 4.702017 16 H 2.812730 2.130568 3.517411 4.442346 4.754645 17 S 2.666358 3.074011 2.684614 3.010637 2.675676 18 O 2.876481 2.378014 1.447305 2.406155 2.886322 19 O 3.891324 4.316459 3.586808 3.441487 2.992321 6 7 8 9 10 6 C 0.000000 7 H 3.748384 0.000000 8 H 3.441919 2.500052 0.000000 9 H 2.225728 4.342742 2.601596 0.000000 10 H 1.104350 4.851911 4.317621 2.451206 0.000000 11 C 3.765621 2.707536 4.209996 5.044912 4.662715 12 C 2.493187 4.687081 5.141130 4.296166 2.671462 13 H 3.497031 5.011775 5.769575 5.229093 3.751546 14 H 2.768197 5.612026 5.795307 4.472145 2.490989 15 H 4.612997 2.516906 4.349523 5.680277 5.587392 16 H 4.260638 3.788707 5.138992 5.662514 4.989261 17 S 1.881008 3.578730 3.960081 3.463970 2.489395 18 O 2.675945 2.013807 3.186949 3.884113 3.669051 19 O 2.686792 4.381147 4.161974 3.420754 2.994749 11 12 13 14 15 11 C 0.000000 12 C 3.028349 0.000000 13 H 2.820726 1.080728 0.000000 14 H 4.107052 1.079807 1.801291 0.000000 15 H 1.081409 4.108495 3.858255 5.187273 0.000000 16 H 1.081540 2.829026 2.253541 3.862215 1.804524 17 S 4.295389 3.655101 4.506540 3.993937 4.930600 18 O 3.406911 4.082798 4.680800 4.782415 3.725406 19 O 5.591174 4.886484 5.827062 5.056530 6.151297 16 17 18 19 16 H 0.000000 17 S 4.956871 0.000000 18 O 4.310949 1.696462 0.000000 19 O 6.317399 1.456036 2.611694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074264 0.939321 -0.162207 2 6 0 1.524301 -0.433240 0.182910 3 6 0 0.398663 -1.458728 0.035192 4 6 0 -0.174575 -1.342007 -1.353825 5 6 0 -0.543257 -0.102114 -1.717269 6 6 0 -0.333283 0.970538 -0.698513 7 1 0 0.669681 -2.487485 0.343848 8 1 0 -0.279951 -2.233462 -1.954832 9 1 0 -1.003233 0.163539 -2.661619 10 1 0 -0.654792 1.969793 -1.041604 11 6 0 2.752351 -0.772781 0.574123 12 6 0 1.810650 2.044373 -0.015572 13 1 0 2.818727 2.040051 0.373960 14 1 0 1.465180 3.032790 -0.279516 15 1 0 3.039501 -1.785977 0.819938 16 1 0 3.563384 -0.064956 0.678720 17 16 0 -1.368546 0.422589 0.773279 18 8 0 -0.614157 -1.080304 0.997316 19 8 0 -2.732898 0.271817 0.287634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645900 0.9794156 0.8643213 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 351.2314374254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000553 -0.000342 -0.000924 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340814565615E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9990 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 -0.000240330 -0.000044607 0.000049317 2 6 0.000061565 -0.000013033 -0.000073602 3 6 -0.000134738 -0.000077402 -0.000499616 4 6 -0.000548729 0.000332813 0.000372350 5 6 0.000560909 -0.000288604 -0.000152177 6 6 0.000153485 0.000256564 -0.000039673 7 1 0.000157700 -0.000102976 0.000086955 8 1 -0.000169620 -0.000023343 -0.000101113 9 1 0.000078851 0.000162311 0.000045275 10 1 -0.000143974 -0.000038357 0.000093399 11 6 0.000027444 -0.000028160 0.000124758 12 6 0.000164025 0.000118627 -0.000111247 13 1 -0.000089626 -0.000037249 -0.000012957 14 1 0.000013049 -0.000098755 0.000015580 15 1 0.000017619 -0.000095427 0.000035320 16 1 0.000088548 -0.000060710 -0.000001365 17 16 0.000042206 -0.000382288 0.000150948 18 8 -0.000006577 0.000166820 0.000135911 19 8 -0.000031806 0.000253777 -0.000118062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560909 RMS 0.000185661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582508 RMS 0.000098684 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 DE= -5.90D-05 DEPred=-5.57D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.4142D-01 1.1762D-01 Trust test= 1.06D+00 RLast= 3.92D-02 DXMaxT set to 1.18D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01160 0.01388 0.01574 0.01790 0.01951 Eigenvalues --- 0.01982 0.02264 0.02313 0.02768 0.04313 Eigenvalues --- 0.04371 0.04484 0.04971 0.05939 0.06428 Eigenvalues --- 0.06911 0.08038 0.10771 0.11075 0.12708 Eigenvalues --- 0.13305 0.14915 0.15980 0.16001 0.16009 Eigenvalues --- 0.16055 0.16137 0.18518 0.20557 0.20981 Eigenvalues --- 0.24551 0.25056 0.27134 0.33590 0.33625 Eigenvalues --- 0.33695 0.33787 0.36280 0.36789 0.37152 Eigenvalues --- 0.37228 0.37233 0.37583 0.38710 0.40515 Eigenvalues --- 0.42506 0.46809 0.47469 0.61167 0.73343 Eigenvalues --- 0.77681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.92597421D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98072 -0.02607 -0.00013 0.04548 Iteration 1 RMS(Cart)= 0.00150278 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80646 0.00012 0.00012 0.00013 0.00026 2.80671 R2 2.84703 0.00010 -0.00005 0.00012 0.00007 2.84710 R3 2.52468 -0.00006 -0.00031 0.00011 -0.00020 2.52448 R4 2.89104 0.00010 0.00004 0.00017 0.00021 2.89125 R5 2.51869 0.00026 0.00039 -0.00008 0.00031 2.51900 R6 2.84816 0.00033 0.00013 0.00035 0.00048 2.84864 R7 2.09330 0.00015 0.00002 0.00049 0.00051 2.09381 R8 2.73501 -0.00014 0.00013 -0.00063 -0.00050 2.73451 R9 2.53910 -0.00058 -0.00005 -0.00087 -0.00092 2.53818 R10 2.04143 -0.00016 -0.00010 -0.00026 -0.00036 2.04107 R11 2.82357 -0.00001 0.00002 -0.00028 -0.00025 2.82331 R12 2.04750 0.00009 0.00008 0.00026 0.00034 2.04784 R13 2.08692 0.00015 0.00008 0.00033 0.00040 2.08732 R14 3.55459 -0.00004 0.00019 -0.00057 -0.00038 3.55421 R15 2.04357 0.00001 0.00001 0.00001 0.00001 2.04358 R16 2.04381 0.00002 0.00002 0.00001 0.00003 2.04385 R17 2.04228 0.00000 -0.00003 0.00002 -0.00001 2.04227 R18 2.04054 -0.00002 -0.00001 -0.00006 -0.00006 2.04048 R19 3.20585 -0.00005 -0.00042 0.00047 0.00005 3.20590 R20 2.75151 0.00027 0.00006 0.00084 0.00090 2.75241 A1 1.96599 -0.00002 0.00001 0.00001 0.00002 1.96601 A2 2.17963 -0.00008 -0.00010 -0.00029 -0.00039 2.17925 A3 2.13754 0.00010 0.00008 0.00027 0.00036 2.13789 A4 1.95423 -0.00011 -0.00001 -0.00016 -0.00017 1.95407 A5 2.19304 0.00002 0.00001 -0.00006 -0.00005 2.19299 A6 2.13591 0.00008 0.00000 0.00021 0.00021 2.13612 A7 1.89327 0.00001 0.00010 0.00003 0.00014 1.89341 A8 1.99940 -0.00009 -0.00008 -0.00079 -0.00087 1.99853 A9 1.84984 0.00005 -0.00007 0.00067 0.00059 1.85044 A10 2.00619 0.00005 0.00005 0.00002 0.00006 2.00625 A11 1.90312 -0.00006 -0.00016 -0.00050 -0.00066 1.90246 A12 1.80165 0.00004 0.00014 0.00067 0.00081 1.80246 A13 2.00988 0.00000 -0.00005 -0.00014 -0.00018 2.00970 A14 2.07821 0.00008 0.00008 0.00046 0.00054 2.07875 A15 2.19474 -0.00009 -0.00003 -0.00036 -0.00039 2.19435 A16 2.02581 0.00012 0.00008 0.00047 0.00054 2.02636 A17 2.18768 -0.00022 -0.00024 -0.00097 -0.00121 2.18647 A18 2.06907 0.00010 0.00016 0.00047 0.00063 2.06970 A19 1.93813 0.00004 -0.00003 0.00048 0.00046 1.93859 A20 1.98377 -0.00005 0.00004 -0.00033 -0.00029 1.98348 A21 1.80249 -0.00003 0.00012 -0.00137 -0.00125 1.80124 A22 1.97887 0.00002 0.00008 0.00018 0.00026 1.97913 A23 1.82040 -0.00001 -0.00014 0.00043 0.00028 1.82068 A24 1.92457 0.00003 -0.00009 0.00054 0.00046 1.92502 A25 2.15323 0.00007 0.00014 0.00023 0.00037 2.15361 A26 2.15627 0.00007 0.00013 0.00027 0.00040 2.15667 A27 1.97368 -0.00014 -0.00027 -0.00050 -0.00077 1.97291 A28 2.15362 0.00006 0.00013 0.00021 0.00035 2.15397 A29 2.15790 0.00007 0.00007 0.00034 0.00042 2.15832 A30 1.97164 -0.00013 -0.00021 -0.00055 -0.00076 1.97088 A31 1.68772 -0.00001 0.00000 0.00024 0.00023 1.68795 A32 1.85971 0.00006 -0.00048 0.00106 0.00058 1.86029 A33 1.94872 -0.00007 0.00083 -0.00163 -0.00080 1.94793 A34 2.04320 0.00001 0.00015 -0.00022 -0.00007 2.04313 D1 -0.09658 -0.00005 0.00032 -0.00118 -0.00086 -0.09744 D2 3.04152 -0.00008 0.00022 -0.00199 -0.00177 3.03975 D3 3.03742 -0.00004 0.00043 -0.00292 -0.00249 3.03493 D4 -0.10767 -0.00007 0.00033 -0.00373 -0.00340 -0.11107 D5 -0.79902 0.00007 -0.00019 0.00140 0.00122 -0.79780 D6 -3.05503 0.00005 -0.00031 0.00101 0.00070 -3.05433 D7 1.14297 0.00006 -0.00030 0.00140 0.00109 1.14407 D8 2.34996 0.00007 -0.00029 0.00310 0.00280 2.35276 D9 0.09395 0.00004 -0.00042 0.00270 0.00229 0.09623 D10 -1.99124 0.00005 -0.00041 0.00309 0.00268 -1.98855 D11 0.00049 -0.00002 -0.00024 0.00067 0.00043 0.00092 D12 3.13422 0.00000 -0.00006 0.00073 0.00068 3.13490 D13 3.13378 -0.00002 -0.00012 -0.00123 -0.00135 3.13242 D14 -0.01568 0.00001 0.00006 -0.00117 -0.00111 -0.01679 D15 0.93889 -0.00004 -0.00027 0.00053 0.00026 0.93915 D16 -3.07692 -0.00004 -0.00018 -0.00007 -0.00025 -3.07717 D17 -1.10265 -0.00001 -0.00010 0.00075 0.00065 -1.10200 D18 -2.19934 -0.00001 -0.00018 0.00131 0.00113 -2.19821 D19 0.06803 -0.00001 -0.00009 0.00072 0.00063 0.06866 D20 2.04230 0.00002 -0.00001 0.00153 0.00153 2.04382 D21 3.13801 0.00002 0.00012 0.00063 0.00076 3.13877 D22 -0.00329 0.00003 0.00015 0.00096 0.00111 -0.00218 D23 -0.00742 -0.00001 0.00002 -0.00026 -0.00024 -0.00766 D24 3.13447 0.00000 0.00004 0.00006 0.00011 3.13458 D25 -0.91238 -0.00003 0.00010 -0.00010 0.00000 -0.91238 D26 2.25608 -0.00001 0.00029 0.00115 0.00144 2.25752 D27 3.10718 0.00005 0.00008 0.00094 0.00103 3.10821 D28 -0.00754 0.00008 0.00027 0.00220 0.00247 -0.00507 D29 1.09466 0.00001 -0.00001 0.00044 0.00043 1.09508 D30 -2.02006 0.00003 0.00018 0.00169 0.00187 -2.01820 D31 1.11185 0.00004 0.00000 -0.00199 -0.00199 1.10987 D32 -0.92307 0.00003 0.00000 -0.00213 -0.00213 -0.92520 D33 -3.06366 -0.00002 -0.00005 -0.00227 -0.00233 -3.06599 D34 -0.00069 -0.00001 -0.00001 0.00025 0.00023 -0.00045 D35 -3.10367 0.00002 0.00014 0.00123 0.00136 -3.10231 D36 3.11197 -0.00003 -0.00022 -0.00109 -0.00130 3.11066 D37 0.00898 0.00000 -0.00007 -0.00011 -0.00018 0.00880 D38 0.88702 0.00000 0.00004 -0.00079 -0.00075 0.88627 D39 -3.13755 -0.00002 0.00014 -0.00067 -0.00053 -3.13808 D40 -1.04349 0.00002 -0.00001 0.00037 0.00035 -1.04313 D41 -2.29042 -0.00003 -0.00011 -0.00173 -0.00184 -2.29226 D42 -0.03181 -0.00005 -0.00001 -0.00161 -0.00162 -0.03342 D43 2.06226 -0.00001 -0.00016 -0.00057 -0.00074 2.06152 D44 -1.01793 -0.00008 0.00007 -0.00201 -0.00194 -1.01987 D45 -3.02494 -0.00002 -0.00069 -0.00063 -0.00132 -3.02626 D46 1.00951 -0.00006 0.00004 -0.00186 -0.00182 1.00768 D47 -0.99750 0.00000 -0.00073 -0.00048 -0.00121 -0.99871 D48 3.13974 -0.00003 0.00000 -0.00110 -0.00110 3.13864 D49 1.13273 0.00003 -0.00077 0.00028 -0.00049 1.13224 D50 -0.07023 0.00006 -0.00003 0.00255 0.00252 -0.06771 D51 1.86378 0.00010 -0.00033 0.00338 0.00306 1.86683 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007315 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.583486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117689 0.191006 -0.147579 2 6 0 0.367451 0.188657 -0.165452 3 6 0 0.936265 1.533471 -0.622367 4 6 0 0.344085 2.620122 0.238369 5 6 0 -0.996658 2.617670 0.318640 6 6 0 -1.699293 1.547267 -0.451214 7 1 0 2.040257 1.558590 -0.713080 8 1 0 1.002691 3.336083 0.707657 9 1 0 -1.592452 3.342228 0.861212 10 1 0 -2.799011 1.588963 -0.356660 11 6 0 1.146859 -0.838321 0.173254 12 6 0 -1.880092 -0.878448 0.096612 13 1 0 -1.479038 -1.859520 0.307848 14 1 0 -2.959484 -0.853391 0.110638 15 1 0 2.227223 -0.800528 0.144152 16 1 0 0.765543 -1.794639 0.504646 17 16 0 -1.186201 1.844945 -2.236029 18 8 0 0.486673 1.714792 -1.985788 19 8 0 -1.575654 3.210920 -2.558309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485249 0.000000 3 C 2.499272 1.529983 0.000000 4 C 2.861179 2.464882 1.507433 0.000000 5 C 2.474006 2.827586 2.407732 1.343146 0.000000 6 C 1.506619 2.489762 2.641146 2.408721 1.494032 7 H 3.487506 2.230447 1.107997 2.215650 3.377713 8 H 3.888308 3.327482 2.241157 1.080089 2.159825 9 H 3.342642 3.852307 3.444854 2.158598 1.083669 10 H 2.196553 3.467550 3.745126 3.361012 2.182372 11 C 2.508112 1.332998 2.510530 3.550989 4.069358 12 C 1.335896 2.501767 3.777056 4.148138 3.612837 13 H 2.131348 2.797957 4.267479 4.836920 4.503114 14 H 2.132992 3.497226 4.627232 4.795329 3.993021 15 H 3.500954 2.129106 2.775189 3.905885 4.701907 16 H 2.813316 2.130955 3.517900 4.442820 4.754831 17 S 2.664925 3.073177 2.684359 3.010867 2.675699 18 O 2.876614 2.378429 1.447041 2.405582 2.885454 19 O 3.891173 4.316885 3.587680 3.443232 2.993998 6 7 8 9 10 6 C 0.000000 7 H 3.748725 0.000000 8 H 3.441447 2.500903 0.000000 9 H 2.226153 4.342388 2.599688 0.000000 10 H 1.104563 4.852472 4.317190 2.452128 0.000000 11 C 3.765844 2.707200 4.210941 5.045206 4.662876 12 C 2.493370 4.686565 5.142575 4.299006 2.671701 13 H 3.497268 5.011108 5.771751 5.232328 3.751791 14 H 2.768920 5.611914 5.797150 4.476087 2.491829 15 H 4.613473 2.516990 4.350697 5.680362 5.587800 16 H 4.261153 3.788389 5.140210 5.663451 4.989655 17 S 1.880808 3.579303 3.959801 3.464072 2.489721 18 O 2.676085 2.014401 3.185828 3.882874 3.669552 19 O 2.687541 4.382908 4.162939 3.422082 2.995765 11 12 13 14 15 11 C 0.000000 12 C 3.028187 0.000000 13 H 2.820691 1.080725 0.000000 14 H 4.106849 1.079775 1.800808 0.000000 15 H 1.081416 4.108329 3.858060 5.187085 0.000000 16 H 1.081557 2.829360 2.254126 3.862256 1.804084 17 S 4.295082 3.652336 4.503345 3.991540 4.931050 18 O 3.408180 4.082016 4.679796 4.781900 3.727330 19 O 5.591947 4.885101 5.825251 5.055382 6.152795 16 17 18 19 16 H 0.000000 17 S 4.956528 0.000000 18 O 4.312323 1.696487 0.000000 19 O 6.318110 1.456512 2.611393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073576 0.939326 -0.164415 2 6 0 1.524468 -0.432370 0.183595 3 6 0 0.399122 -1.458677 0.038205 4 6 0 -0.174372 -1.345480 -1.351272 5 6 0 -0.543384 -0.106971 -1.717286 6 6 0 -0.333699 0.968509 -0.701654 7 1 0 0.671621 -2.486676 0.349044 8 1 0 -0.280886 -2.238120 -1.949971 9 1 0 -1.004673 0.155039 -2.662221 10 1 0 -0.655259 1.967048 -1.047455 11 6 0 2.753204 -0.770532 0.574411 12 6 0 1.808737 2.045038 -0.017588 13 1 0 2.816127 2.042307 0.373725 14 1 0 1.463260 3.033074 -0.282814 15 1 0 3.041550 -1.783006 0.821826 16 1 0 3.564088 -0.062293 0.677521 17 16 0 -1.367585 0.424329 0.772247 18 8 0 -0.614387 -1.078836 0.998645 19 8 0 -2.733160 0.272625 0.288907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642663 0.9795789 0.8643470 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 351.2254809197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000977 -0.000083 -0.000155 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340848498111E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9990 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 -0.000064207 -0.000030143 -0.000023635 2 6 0.000120090 -0.000086050 0.000047523 3 6 -0.000003372 -0.000097026 -0.000273253 4 6 0.000032273 0.000175715 0.000177181 5 6 -0.000058759 -0.000118316 -0.000057666 6 6 0.000048262 0.000148988 0.000007858 7 1 0.000011599 -0.000046963 0.000036338 8 1 -0.000036917 -0.000009248 -0.000045695 9 1 0.000008168 0.000061008 0.000026504 10 1 -0.000039160 -0.000009185 0.000080635 11 6 -0.000079368 0.000119053 0.000034531 12 6 0.000049870 0.000009169 -0.000077112 13 1 -0.000044398 -0.000028781 0.000002410 14 1 -0.000012344 -0.000052177 0.000016193 15 1 0.000004476 -0.000043232 0.000011257 16 1 0.000039286 -0.000019142 0.000005504 17 16 -0.000122929 0.000091349 -0.000049750 18 8 0.000081228 0.000086354 0.000067484 19 8 0.000066202 -0.000151371 0.000013695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273253 RMS 0.000078846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167946 RMS 0.000037320 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 DE= -3.39D-06 DEPred=-2.58D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.9781D-01 3.4738D-02 Trust test= 1.31D+00 RLast= 1.16D-02 DXMaxT set to 1.18D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00972 0.01272 0.01400 0.01751 0.01915 Eigenvalues --- 0.01985 0.02038 0.02275 0.02762 0.04307 Eigenvalues --- 0.04335 0.04491 0.04967 0.05770 0.06461 Eigenvalues --- 0.06871 0.08010 0.10743 0.11136 0.12612 Eigenvalues --- 0.13211 0.14236 0.15934 0.16000 0.16010 Eigenvalues --- 0.16020 0.16120 0.18612 0.20794 0.21014 Eigenvalues --- 0.24491 0.25055 0.27455 0.32978 0.33668 Eigenvalues --- 0.33754 0.33792 0.36201 0.37111 0.37157 Eigenvalues --- 0.37227 0.37232 0.38515 0.40053 0.41331 Eigenvalues --- 0.41842 0.46820 0.48796 0.64172 0.73659 Eigenvalues --- 0.82283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.82420378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62402 -0.50921 -0.02421 -0.02011 -0.07050 Iteration 1 RMS(Cart)= 0.00240826 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80671 0.00007 0.00005 0.00020 0.00025 2.80696 R2 2.84710 0.00009 0.00012 0.00020 0.00032 2.84741 R3 2.52448 0.00005 -0.00014 -0.00011 -0.00025 2.52423 R4 2.89125 0.00004 0.00012 0.00014 0.00027 2.89151 R5 2.51900 -0.00005 0.00003 -0.00009 -0.00006 2.51894 R6 2.84864 0.00017 0.00025 0.00037 0.00061 2.84925 R7 2.09381 0.00001 0.00040 -0.00010 0.00029 2.09411 R8 2.73451 -0.00006 -0.00064 -0.00007 -0.00071 2.73380 R9 2.53818 0.00003 -0.00024 0.00023 -0.00002 2.53816 R10 2.04107 -0.00005 -0.00007 -0.00016 -0.00023 2.04084 R11 2.82331 -0.00003 -0.00013 -0.00010 -0.00023 2.82308 R12 2.04784 0.00005 0.00022 0.00012 0.00034 2.04818 R13 2.08732 0.00005 0.00020 0.00009 0.00029 2.08761 R14 3.55421 0.00003 -0.00081 0.00040 -0.00041 3.55380 R15 2.04358 0.00000 0.00002 0.00003 0.00005 2.04363 R16 2.04385 0.00000 0.00001 0.00004 0.00005 2.04390 R17 2.04227 0.00001 0.00002 0.00004 0.00005 2.04233 R18 2.04048 0.00001 -0.00006 0.00005 0.00000 2.04048 R19 3.20590 0.00006 0.00050 0.00034 0.00085 3.20674 R20 2.75241 -0.00016 0.00065 -0.00102 -0.00037 2.75204 A1 1.96601 -0.00001 0.00004 -0.00011 -0.00007 1.96594 A2 2.17925 -0.00003 -0.00019 -0.00008 -0.00027 2.17898 A3 2.13789 0.00004 0.00014 0.00019 0.00033 2.13822 A4 1.95407 -0.00001 -0.00014 -0.00005 -0.00019 1.95387 A5 2.19299 -0.00001 -0.00003 -0.00001 -0.00003 2.19296 A6 2.13612 0.00002 0.00017 0.00005 0.00022 2.13634 A7 1.89341 0.00000 -0.00012 -0.00015 -0.00027 1.89314 A8 1.99853 -0.00003 -0.00052 -0.00041 -0.00094 1.99759 A9 1.85044 0.00002 0.00055 0.00059 0.00114 1.85158 A10 2.00625 0.00000 0.00000 -0.00006 -0.00006 2.00619 A11 1.90246 -0.00001 -0.00025 -0.00020 -0.00044 1.90202 A12 1.80246 0.00002 0.00042 0.00033 0.00075 1.80321 A13 2.00970 -0.00003 -0.00016 -0.00022 -0.00038 2.00932 A14 2.07875 0.00002 0.00028 0.00005 0.00032 2.07907 A15 2.19435 0.00001 -0.00014 0.00016 0.00003 2.19437 A16 2.02636 0.00002 0.00024 0.00015 0.00039 2.02675 A17 2.18647 -0.00006 -0.00050 -0.00029 -0.00079 2.18568 A18 2.06970 0.00003 0.00024 0.00012 0.00036 2.07006 A19 1.93859 0.00003 0.00025 0.00043 0.00069 1.93928 A20 1.98348 -0.00001 -0.00026 -0.00026 -0.00052 1.98296 A21 1.80124 -0.00004 -0.00092 -0.00067 -0.00159 1.79965 A22 1.97913 -0.00002 0.00012 -0.00023 -0.00011 1.97902 A23 1.82068 0.00001 0.00046 0.00015 0.00061 1.82130 A24 1.92502 0.00003 0.00032 0.00058 0.00090 1.92593 A25 2.15361 0.00003 0.00013 0.00025 0.00038 2.15398 A26 2.15667 0.00003 0.00016 0.00022 0.00038 2.15705 A27 1.97291 -0.00006 -0.00029 -0.00047 -0.00076 1.97215 A28 2.15397 0.00003 0.00009 0.00023 0.00033 2.15429 A29 2.15832 0.00004 0.00020 0.00028 0.00048 2.15880 A30 1.97088 -0.00007 -0.00029 -0.00051 -0.00081 1.97007 A31 1.68795 0.00001 0.00014 -0.00002 0.00012 1.68807 A32 1.86029 0.00002 0.00092 0.00030 0.00122 1.86150 A33 1.94793 -0.00003 -0.00168 -0.00018 -0.00186 1.94607 A34 2.04313 0.00000 -0.00012 -0.00005 -0.00017 2.04296 D1 -0.09744 -0.00005 -0.00109 -0.00188 -0.00297 -0.10042 D2 3.03975 -0.00005 -0.00134 -0.00234 -0.00368 3.03607 D3 3.03493 -0.00004 -0.00244 -0.00180 -0.00424 3.03069 D4 -0.11107 -0.00004 -0.00269 -0.00226 -0.00494 -0.11601 D5 -0.79780 0.00003 0.00100 0.00143 0.00243 -0.79537 D6 -3.05433 0.00004 0.00083 0.00159 0.00242 -3.05191 D7 1.14407 0.00003 0.00116 0.00144 0.00260 1.14667 D8 2.35276 0.00002 0.00231 0.00135 0.00367 2.35643 D9 0.09623 0.00003 0.00214 0.00151 0.00365 0.09989 D10 -1.98855 0.00002 0.00248 0.00137 0.00384 -1.98471 D11 0.00092 -0.00001 0.00054 -0.00023 0.00031 0.00123 D12 3.13490 -0.00001 0.00051 -0.00022 0.00029 3.13519 D13 3.13242 0.00000 -0.00094 -0.00015 -0.00108 3.13134 D14 -0.01679 0.00000 -0.00097 -0.00013 -0.00110 -0.01789 D15 0.93915 0.00002 0.00075 0.00125 0.00200 0.94115 D16 -3.07717 0.00000 0.00022 0.00070 0.00092 -3.07625 D17 -1.10200 0.00002 0.00081 0.00125 0.00206 -1.09995 D18 -2.19821 0.00002 0.00099 0.00169 0.00268 -2.19553 D19 0.06866 0.00000 0.00046 0.00114 0.00160 0.07026 D20 2.04382 0.00002 0.00105 0.00169 0.00274 2.04656 D21 3.13877 0.00000 0.00017 -0.00001 0.00016 3.13893 D22 -0.00218 0.00000 0.00026 -0.00004 0.00022 -0.00196 D23 -0.00766 0.00000 -0.00010 -0.00051 -0.00061 -0.00828 D24 3.13458 0.00000 -0.00001 -0.00054 -0.00055 3.13403 D25 -0.91238 -0.00001 -0.00025 0.00008 -0.00017 -0.91255 D26 2.25752 0.00000 0.00057 0.00023 0.00080 2.25833 D27 3.10821 0.00003 0.00058 0.00083 0.00141 3.10962 D28 -0.00507 0.00004 0.00140 0.00098 0.00238 -0.00269 D29 1.09508 0.00001 0.00021 0.00059 0.00080 1.09588 D30 -2.01820 0.00002 0.00104 0.00074 0.00177 -2.01642 D31 1.10987 0.00000 -0.00142 -0.00062 -0.00204 1.10783 D32 -0.92520 -0.00001 -0.00145 -0.00065 -0.00210 -0.92730 D33 -3.06599 -0.00002 -0.00156 -0.00067 -0.00223 -3.06822 D34 -0.00045 0.00000 0.00013 -0.00043 -0.00030 -0.00075 D35 -3.10231 0.00000 0.00087 -0.00011 0.00075 -3.10156 D36 3.11066 -0.00001 -0.00075 -0.00059 -0.00134 3.10932 D37 0.00880 0.00000 -0.00001 -0.00027 -0.00029 0.00851 D38 0.88627 -0.00001 -0.00044 -0.00013 -0.00056 0.88571 D39 -3.13808 -0.00002 -0.00047 -0.00030 -0.00077 -3.13885 D40 -1.04313 0.00002 0.00028 0.00038 0.00067 -1.04247 D41 -2.29226 -0.00001 -0.00114 -0.00043 -0.00157 -2.29383 D42 -0.03342 -0.00002 -0.00117 -0.00061 -0.00178 -0.03520 D43 2.06152 0.00001 -0.00042 0.00008 -0.00034 2.06118 D44 -1.01987 -0.00003 -0.00135 -0.00065 -0.00200 -1.02187 D45 -3.02626 -0.00001 0.00016 -0.00053 -0.00036 -3.02662 D46 1.00768 0.00000 -0.00126 -0.00038 -0.00164 1.00604 D47 -0.99871 0.00002 0.00025 -0.00026 0.00000 -0.99872 D48 3.13864 0.00000 -0.00067 -0.00025 -0.00092 3.13772 D49 1.13224 0.00002 0.00084 -0.00012 0.00072 1.13296 D50 -0.06771 0.00003 0.00173 0.00057 0.00230 -0.06541 D51 1.86683 0.00005 0.00235 0.00084 0.00319 1.87002 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011288 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.455611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117947 0.191037 -0.147667 2 6 0 0.367330 0.188756 -0.165086 3 6 0 0.935981 1.533248 -0.623624 4 6 0 0.345151 2.620520 0.237825 5 6 0 -0.995490 2.618054 0.319630 6 6 0 -1.699457 1.547985 -0.449231 7 1 0 2.040124 1.557258 -0.714694 8 1 0 1.004177 3.337045 0.705381 9 1 0 -1.590100 3.343635 0.862491 10 1 0 -2.799138 1.589643 -0.352449 11 6 0 1.146652 -0.837494 0.175893 12 6 0 -1.880043 -0.879238 0.093138 13 1 0 -1.479087 -1.860916 0.301875 14 1 0 -2.959460 -0.855082 0.106818 15 1 0 2.227070 -0.800056 0.147324 16 1 0 0.765642 -1.793393 0.508923 17 16 0 -1.188485 1.843903 -2.234717 18 8 0 0.485222 1.715438 -1.986146 19 8 0 -1.576669 3.209526 -2.559133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485381 0.000000 3 C 2.499336 1.530124 0.000000 4 C 2.862106 2.465017 1.507759 0.000000 5 C 2.474626 2.827316 2.407719 1.343137 0.000000 6 C 1.506786 2.489950 2.641242 2.408900 1.493909 7 H 3.487333 2.230046 1.108153 2.216022 3.377879 8 H 3.889533 3.327914 2.241559 1.079967 2.159726 9 H 3.343983 3.852364 3.444869 2.158309 1.083848 10 H 2.196460 3.467580 3.745374 3.361203 2.182307 11 C 2.508182 1.332966 2.510782 3.550226 4.068199 12 C 1.335764 2.501595 3.776748 4.149787 3.614525 13 H 2.131437 2.797940 4.267253 4.838928 4.505037 14 H 2.133143 3.497294 4.627323 4.797649 3.995641 15 H 3.501202 2.129314 2.775892 3.905144 4.700857 16 H 2.813713 2.131163 3.518269 4.442177 4.753765 17 S 2.663216 3.073019 2.684303 3.011419 2.676051 18 O 2.876448 2.379268 1.446666 2.405170 2.885104 19 O 3.890613 4.316902 3.587410 3.444314 2.995811 6 7 8 9 10 6 C 0.000000 7 H 3.749003 0.000000 8 H 3.441438 2.501488 0.000000 9 H 2.226417 4.342486 2.599038 0.000000 10 H 1.104717 4.852909 4.317130 2.452415 0.000000 11 C 3.765850 2.706709 4.210395 5.044112 4.662553 12 C 2.493630 4.685810 5.144960 4.302166 2.671827 13 H 3.497618 5.010207 5.774792 5.235835 3.751937 14 H 2.769753 5.611605 5.800226 4.480560 2.492652 15 H 4.613760 2.516933 4.350000 5.679122 5.587772 16 H 4.261406 3.787929 5.139736 5.662472 4.989444 17 S 1.880591 3.580022 3.959977 3.464562 2.490338 18 O 2.676373 2.014778 3.184845 3.882360 3.670397 19 O 2.688398 4.383279 4.163421 3.424277 2.997984 11 12 13 14 15 11 C 0.000000 12 C 3.028114 0.000000 13 H 2.820953 1.080754 0.000000 14 H 4.106731 1.079774 1.800348 0.000000 15 H 1.081443 4.108233 3.858096 5.186979 0.000000 16 H 1.081583 2.829877 2.255269 3.862447 1.803675 17 S 4.295788 3.648652 4.499382 3.987939 4.932611 18 O 3.410185 4.080471 4.678019 4.780576 3.730072 19 O 5.592425 4.883090 5.822738 5.053756 6.153867 16 17 18 19 16 H 0.000000 17 S 4.957429 0.000000 18 O 4.314615 1.696935 0.000000 19 O 6.318907 1.456317 2.609982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072718 0.939334 -0.166737 2 6 0 1.524800 -0.431284 0.184526 3 6 0 0.399501 -1.458441 0.043359 4 6 0 -0.173766 -1.350838 -1.347009 5 6 0 -0.542778 -0.113692 -1.717571 6 6 0 -0.333978 0.965704 -0.706102 7 1 0 0.673443 -2.485127 0.357802 8 1 0 -0.280904 -2.245698 -1.942054 9 1 0 -1.004536 0.143994 -2.663671 10 1 0 -0.654998 1.963018 -1.056402 11 6 0 2.754397 -0.767807 0.573938 12 6 0 1.806028 2.046064 -0.019528 13 1 0 2.812525 2.045462 0.374164 14 1 0 1.460375 3.033526 -0.286647 15 1 0 3.044032 -1.779347 0.823775 16 1 0 3.565434 -0.059218 0.673644 17 16 0 -1.367112 0.427367 0.770195 18 8 0 -0.614828 -1.076036 1.001350 19 8 0 -2.733061 0.272445 0.289527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639628 0.9798471 0.8643400 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 351.2210709703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001431 -0.000003 -0.000222 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) = -0.340865955714E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9990 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 0.000098690 0.000104001 -0.000034074 2 6 0.000027506 0.000005282 0.000001493 3 6 0.000058396 -0.000061388 -0.000005347 4 6 0.000032336 0.000003832 0.000024303 5 6 -0.000065225 0.000027563 -0.000037572 6 6 -0.000003500 -0.000011077 0.000081392 7 1 -0.000070231 0.000007865 -0.000019241 8 1 0.000010367 -0.000017517 -0.000008995 9 1 0.000002677 -0.000033152 -0.000002962 10 1 0.000034491 0.000018333 0.000032977 11 6 -0.000037331 0.000077717 0.000030552 12 6 -0.000078486 -0.000127254 -0.000023510 13 1 -0.000003541 -0.000009609 0.000005407 14 1 -0.000019303 -0.000004858 0.000004948 15 1 -0.000008410 0.000002691 -0.000002397 16 1 -0.000002737 0.000009066 0.000000125 17 16 0.000000234 0.000057346 -0.000070764 18 8 0.000067187 -0.000036902 0.000016442 19 8 -0.000043119 -0.000011938 0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127254 RMS 0.000042433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168995 RMS 0.000026683 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 22 DE= -1.75D-06 DEPred=-1.46D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.9781D-01 4.5676D-02 Trust test= 1.20D+00 RLast= 1.52D-02 DXMaxT set to 1.18D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00706 0.01207 0.01408 0.01755 0.01913 Eigenvalues --- 0.01971 0.02008 0.02276 0.02771 0.04321 Eigenvalues --- 0.04464 0.04686 0.05085 0.05819 0.06476 Eigenvalues --- 0.06901 0.08022 0.10816 0.11169 0.12675 Eigenvalues --- 0.13288 0.14706 0.15975 0.16001 0.16012 Eigenvalues --- 0.16063 0.16355 0.18802 0.20917 0.21067 Eigenvalues --- 0.24730 0.25061 0.27537 0.33271 0.33666 Eigenvalues --- 0.33793 0.34331 0.36231 0.37102 0.37165 Eigenvalues --- 0.37228 0.37233 0.38704 0.39953 0.41436 Eigenvalues --- 0.41943 0.46823 0.49386 0.65180 0.73522 Eigenvalues --- 0.79171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.51581581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24394 -0.23304 -0.03449 0.01890 0.00470 Iteration 1 RMS(Cart)= 0.00149839 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80696 -0.00002 0.00004 -0.00005 -0.00001 2.80696 R2 2.84741 -0.00001 0.00008 -0.00003 0.00005 2.84746 R3 2.52423 0.00017 0.00008 0.00010 0.00018 2.52441 R4 2.89151 -0.00005 0.00005 -0.00008 -0.00003 2.89148 R5 2.51894 -0.00009 -0.00014 0.00008 -0.00006 2.51888 R6 2.84925 0.00000 0.00012 0.00006 0.00017 2.84942 R7 2.09411 -0.00007 0.00005 -0.00014 -0.00009 2.09401 R8 2.73380 -0.00001 -0.00015 -0.00012 -0.00027 2.73353 R9 2.53816 0.00004 -0.00008 0.00007 -0.00001 2.53815 R10 2.04084 -0.00001 -0.00006 -0.00004 -0.00010 2.04074 R11 2.82308 -0.00004 -0.00008 -0.00003 -0.00010 2.82298 R12 2.04818 -0.00003 0.00005 -0.00004 0.00001 2.04819 R13 2.08761 -0.00003 0.00006 -0.00005 0.00000 2.08762 R14 3.55380 0.00005 -0.00003 -0.00007 -0.00011 3.55370 R15 2.04363 -0.00001 0.00001 -0.00001 0.00000 2.04363 R16 2.04390 -0.00001 0.00000 -0.00001 0.00000 2.04389 R17 2.04233 0.00001 0.00002 0.00000 0.00002 2.04235 R18 2.04048 0.00002 0.00001 0.00002 0.00003 2.04050 R19 3.20674 0.00006 0.00026 0.00031 0.00057 3.20731 R20 2.75204 0.00000 -0.00013 0.00025 0.00012 2.75216 A1 1.96594 -0.00002 -0.00003 -0.00009 -0.00013 1.96581 A2 2.17898 0.00002 -0.00004 0.00007 0.00003 2.17901 A3 2.13822 0.00000 0.00007 0.00002 0.00009 2.13832 A4 1.95387 0.00003 -0.00003 0.00003 -0.00001 1.95387 A5 2.19296 -0.00001 -0.00001 -0.00001 -0.00003 2.19293 A6 2.13634 -0.00002 0.00005 -0.00002 0.00003 2.13637 A7 1.89314 -0.00002 -0.00006 -0.00030 -0.00036 1.89278 A8 1.99759 0.00001 -0.00021 0.00007 -0.00014 1.99745 A9 1.85158 0.00002 0.00027 0.00029 0.00055 1.85213 A10 2.00619 0.00000 -0.00002 -0.00002 -0.00004 2.00615 A11 1.90202 0.00001 -0.00009 0.00008 -0.00001 1.90201 A12 1.80321 -0.00002 0.00015 -0.00006 0.00009 1.80330 A13 2.00932 0.00000 -0.00006 -0.00007 -0.00013 2.00919 A14 2.07907 -0.00002 0.00007 -0.00007 0.00000 2.07907 A15 2.19437 0.00002 -0.00001 0.00014 0.00013 2.19450 A16 2.02675 -0.00001 0.00010 0.00000 0.00010 2.02685 A17 2.18568 0.00002 -0.00017 0.00003 -0.00014 2.18555 A18 2.07006 -0.00001 0.00007 -0.00003 0.00004 2.07009 A19 1.93928 0.00001 0.00019 0.00017 0.00037 1.93964 A20 1.98296 0.00000 -0.00013 0.00000 -0.00013 1.98283 A21 1.79965 0.00000 -0.00041 -0.00011 -0.00052 1.79913 A22 1.97902 -0.00001 -0.00004 -0.00022 -0.00026 1.97876 A23 1.82130 0.00000 0.00014 0.00002 0.00016 1.82146 A24 1.92593 0.00001 0.00025 0.00015 0.00040 1.92633 A25 2.15398 0.00000 0.00007 0.00003 0.00009 2.15408 A26 2.15705 -0.00001 0.00007 0.00000 0.00007 2.15712 A27 1.97215 0.00001 -0.00013 -0.00003 -0.00016 1.97199 A28 2.15429 0.00001 0.00006 0.00003 0.00009 2.15439 A29 2.15880 0.00000 0.00011 0.00002 0.00012 2.15892 A30 1.97007 -0.00001 -0.00017 -0.00005 -0.00021 1.96985 A31 1.68807 -0.00001 0.00003 -0.00009 -0.00006 1.68801 A32 1.86150 -0.00002 0.00035 -0.00003 0.00032 1.86182 A33 1.94607 0.00004 -0.00049 0.00031 -0.00018 1.94588 A34 2.04296 -0.00001 -0.00009 -0.00002 -0.00011 2.04285 D1 -0.10042 -0.00003 -0.00072 -0.00126 -0.00198 -0.10240 D2 3.03607 -0.00003 -0.00095 -0.00170 -0.00264 3.03343 D3 3.03069 -0.00003 -0.00100 -0.00134 -0.00234 3.02834 D4 -0.11601 -0.00003 -0.00123 -0.00178 -0.00301 -0.11902 D5 -0.79537 0.00001 0.00062 0.00084 0.00146 -0.79392 D6 -3.05191 0.00002 0.00062 0.00098 0.00161 -3.05031 D7 1.14667 0.00002 0.00064 0.00087 0.00152 1.14819 D8 2.35643 0.00001 0.00090 0.00092 0.00181 2.35824 D9 0.09989 0.00002 0.00090 0.00106 0.00196 0.10185 D10 -1.98471 0.00001 0.00092 0.00095 0.00187 -1.98284 D11 0.00123 0.00000 0.00003 0.00008 0.00011 0.00134 D12 3.13519 -0.00001 0.00000 0.00001 0.00002 3.13520 D13 3.13134 0.00001 -0.00028 -0.00001 -0.00029 3.13105 D14 -0.01789 0.00000 -0.00031 -0.00008 -0.00038 -0.01827 D15 0.94115 0.00002 0.00045 0.00098 0.00143 0.94258 D16 -3.07625 0.00001 0.00020 0.00074 0.00094 -3.07531 D17 -1.09995 0.00001 0.00044 0.00088 0.00132 -1.09862 D18 -2.19553 0.00002 0.00067 0.00140 0.00207 -2.19346 D19 0.07026 0.00001 0.00042 0.00116 0.00158 0.07184 D20 2.04656 0.00001 0.00066 0.00130 0.00196 2.04853 D21 3.13893 0.00000 0.00009 0.00009 0.00017 3.13910 D22 -0.00196 0.00000 0.00012 0.00004 0.00016 -0.00179 D23 -0.00828 0.00000 -0.00016 -0.00040 -0.00056 -0.00883 D24 3.13403 0.00000 -0.00013 -0.00044 -0.00057 3.13346 D25 -0.91255 0.00000 -0.00002 -0.00014 -0.00016 -0.91271 D26 2.25833 0.00000 0.00018 -0.00025 -0.00007 2.25826 D27 3.10962 0.00000 0.00034 0.00005 0.00038 3.11000 D28 -0.00269 -0.00001 0.00053 -0.00006 0.00047 -0.00221 D29 1.09588 0.00001 0.00022 0.00008 0.00030 1.09618 D30 -2.01642 0.00001 0.00041 -0.00002 0.00039 -2.01603 D31 1.10783 -0.00001 -0.00047 0.00004 -0.00044 1.10739 D32 -0.92730 0.00000 -0.00050 0.00020 -0.00031 -0.92761 D33 -3.06822 0.00001 -0.00052 0.00021 -0.00030 -3.06852 D34 -0.00075 0.00001 -0.00006 -0.00015 -0.00021 -0.00096 D35 -3.10156 -0.00001 0.00014 -0.00036 -0.00022 -3.10178 D36 3.10932 0.00001 -0.00027 -0.00004 -0.00031 3.10901 D37 0.00851 0.00000 -0.00007 -0.00025 -0.00032 0.00819 D38 0.88571 -0.00001 -0.00017 -0.00005 -0.00022 0.88549 D39 -3.13885 -0.00001 -0.00022 -0.00008 -0.00029 -3.13914 D40 -1.04247 -0.00001 0.00016 0.00000 0.00015 -1.04231 D41 -2.29383 0.00001 -0.00036 0.00015 -0.00021 -2.29404 D42 -0.03520 0.00000 -0.00041 0.00012 -0.00029 -0.03549 D43 2.06118 0.00000 -0.00003 0.00020 0.00016 2.06134 D44 -1.02187 0.00001 -0.00050 0.00005 -0.00045 -1.02232 D45 -3.02662 -0.00003 -0.00008 -0.00024 -0.00032 -3.02694 D46 1.00604 0.00002 -0.00040 0.00020 -0.00020 1.00584 D47 -0.99872 -0.00002 0.00002 -0.00009 -0.00006 -0.99878 D48 3.13772 0.00001 -0.00024 0.00004 -0.00020 3.13752 D49 1.13296 -0.00003 0.00018 -0.00025 -0.00007 1.13289 D50 -0.06541 -0.00001 0.00056 -0.00029 0.00027 -0.06514 D51 1.87002 -0.00003 0.00083 -0.00028 0.00055 1.87057 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006148 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-3.364790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118005 0.190934 -0.148018 2 6 0 0.367274 0.188841 -0.164995 3 6 0 0.935863 1.532968 -0.624624 4 6 0 0.345853 2.620458 0.237272 5 6 0 -0.994721 2.618055 0.320053 6 6 0 -1.699415 1.548225 -0.448370 7 1 0 2.039920 1.556618 -0.716244 8 1 0 1.005320 3.336936 0.704151 9 1 0 -1.588772 3.343662 0.863502 10 1 0 -2.798977 1.590069 -0.350304 11 6 0 1.146598 -0.836743 0.177860 12 6 0 -1.880140 -0.879816 0.091068 13 1 0 -1.479255 -1.861777 0.298656 14 1 0 -2.959580 -0.855901 0.104463 15 1 0 2.227023 -0.799265 0.149739 16 1 0 0.765673 -1.792226 0.512177 17 16 0 -1.189770 1.843905 -2.234216 18 8 0 0.484395 1.715350 -1.986734 19 8 0 -1.577809 3.209574 -2.558887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485378 0.000000 3 C 2.499316 1.530107 0.000000 4 C 2.862501 2.464760 1.507850 0.000000 5 C 2.474915 2.826904 2.407693 1.343130 0.000000 6 C 1.506813 2.489866 2.641210 2.408923 1.493855 7 H 3.487186 2.229896 1.108105 2.216035 3.377811 8 H 3.889991 3.327615 2.241599 1.079913 2.159742 9 H 3.344322 3.851860 3.444839 2.158232 1.083854 10 H 2.196398 3.467410 3.745336 3.361087 2.182080 11 C 2.508136 1.332935 2.510760 3.549219 4.067075 12 C 1.335859 2.501693 3.776720 4.150703 3.615453 13 H 2.131582 2.798155 4.267262 4.839960 4.506009 14 H 2.133309 3.497435 4.627389 4.798812 3.996938 15 H 3.501195 2.129337 2.775975 3.903967 4.699651 16 H 2.813721 2.131175 3.518266 4.441126 4.752523 17 S 2.662646 3.073320 2.684359 3.011549 2.676124 18 O 2.876179 2.379638 1.446524 2.405123 2.885122 19 O 3.890488 4.317279 3.587608 3.444712 2.996361 6 7 8 9 10 6 C 0.000000 7 H 3.748927 0.000000 8 H 3.441422 2.501489 0.000000 9 H 2.226397 4.342411 2.598991 0.000000 10 H 1.104719 4.852830 4.316955 2.452144 0.000000 11 C 3.765638 2.706589 4.209102 5.042632 4.662182 12 C 2.493799 4.685599 5.146139 4.303407 2.671966 13 H 3.497803 5.009994 5.776171 5.237140 3.752073 14 H 2.770100 5.611489 5.801718 4.482363 2.493065 15 H 4.613606 2.516966 4.348343 5.677463 5.587453 16 H 4.261211 3.787807 5.138345 5.660758 4.989040 17 S 1.880535 3.580177 3.959995 3.464727 2.490604 18 O 2.676476 2.014696 3.184614 3.882431 3.670713 19 O 2.688709 4.383556 4.163676 3.425033 2.998648 11 12 13 14 15 11 C 0.000000 12 C 3.028289 0.000000 13 H 2.821416 1.080763 0.000000 14 H 4.106878 1.079787 1.800239 0.000000 15 H 1.081440 4.108372 3.858446 5.187110 0.000000 16 H 1.081582 2.830221 2.256131 3.862699 1.803574 17 S 4.296812 3.647220 4.497924 3.986301 4.933969 18 O 3.411328 4.079605 4.677046 4.779686 3.731561 19 O 5.593287 4.882292 5.821844 5.052802 6.155013 16 17 18 19 16 H 0.000000 17 S 4.958616 0.000000 18 O 4.315873 1.697234 0.000000 19 O 6.319917 1.456379 2.610125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072215 0.939457 -0.167542 2 6 0 1.525062 -0.430565 0.185043 3 6 0 0.399947 -1.458231 0.046302 4 6 0 -0.173052 -1.353575 -1.344500 5 6 0 -0.542177 -0.117206 -1.717512 6 6 0 -0.334081 0.964179 -0.708103 7 1 0 0.674352 -2.484139 0.362702 8 1 0 -0.279943 -2.249633 -1.937684 9 1 0 -1.003593 0.138478 -2.664328 10 1 0 -0.655011 1.960662 -1.060849 11 6 0 2.755310 -0.766285 0.572985 12 6 0 1.804421 2.047002 -0.020107 13 1 0 2.810501 2.047611 0.374673 14 1 0 1.458311 3.034066 -0.288161 15 1 0 3.045652 -1.777391 0.823745 16 1 0 3.566390 -0.057441 0.670496 17 16 0 -1.367366 0.428586 0.769014 18 8 0 -0.614716 -1.074505 1.003194 19 8 0 -2.733369 0.272224 0.288779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640047 0.9799165 0.8642206 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 351.2172934148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000722 0.000044 -0.000182 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340871106654E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9990 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 0.000033454 0.000018012 0.000004079 2 6 -0.000004633 0.000001496 -0.000012551 3 6 0.000054750 -0.000022912 0.000055661 4 6 0.000028863 -0.000030259 -0.000015461 5 6 -0.000037716 0.000055274 -0.000014632 6 6 -0.000032000 -0.000054490 0.000082500 7 1 -0.000040850 0.000015027 -0.000030845 8 1 0.000021086 -0.000006604 0.000007618 9 1 -0.000005543 -0.000033198 -0.000007928 10 1 0.000026843 0.000016355 0.000004781 11 6 -0.000012513 0.000038016 0.000032325 12 6 -0.000018618 -0.000031331 -0.000031312 13 1 0.000010487 0.000005575 -0.000000043 14 1 -0.000006664 0.000012778 -0.000002116 15 1 -0.000005944 0.000011751 -0.000004933 16 1 -0.000012459 0.000009592 -0.000002026 17 16 0.000048545 0.000122568 -0.000092892 18 8 -0.000024007 -0.000048773 -0.000010732 19 8 -0.000023082 -0.000078878 0.000038509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122568 RMS 0.000036132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076400 RMS 0.000018649 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 DE= -5.15D-07 DEPred=-3.36D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.98D-03 DXMaxT set to 1.18D-01 ITU= 0 1 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00386 0.01184 0.01402 0.01758 0.01926 Eigenvalues --- 0.01983 0.02012 0.02269 0.02767 0.04313 Eigenvalues --- 0.04469 0.04528 0.05032 0.05999 0.06487 Eigenvalues --- 0.06867 0.08024 0.10825 0.11174 0.12713 Eigenvalues --- 0.13285 0.14919 0.15991 0.16001 0.16011 Eigenvalues --- 0.16078 0.16635 0.18444 0.20997 0.21402 Eigenvalues --- 0.24603 0.25067 0.27285 0.33583 0.33650 Eigenvalues --- 0.33789 0.33848 0.36353 0.37132 0.37181 Eigenvalues --- 0.37225 0.37231 0.38732 0.40368 0.42008 Eigenvalues --- 0.43346 0.46860 0.50245 0.65744 0.75143 Eigenvalues --- 0.79709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.06690226D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09361 -1.07118 -0.14445 0.12866 -0.00664 Iteration 1 RMS(Cart)= 0.00237609 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80696 -0.00003 -0.00003 -0.00001 -0.00004 2.80692 R2 2.84746 -0.00003 0.00005 -0.00005 0.00001 2.84747 R3 2.52441 0.00001 0.00017 -0.00011 0.00006 2.52447 R4 2.89148 -0.00003 -0.00005 -0.00002 -0.00007 2.89142 R5 2.51888 -0.00006 -0.00006 -0.00006 -0.00012 2.51876 R6 2.84942 -0.00002 0.00015 0.00005 0.00021 2.84963 R7 2.09401 -0.00004 -0.00015 0.00001 -0.00014 2.09388 R8 2.73353 0.00002 -0.00025 0.00009 -0.00017 2.73337 R9 2.53815 0.00004 0.00011 -0.00009 0.00003 2.53817 R10 2.04074 0.00001 -0.00007 -0.00001 -0.00008 2.04066 R11 2.82298 -0.00001 -0.00008 0.00003 -0.00006 2.82292 R12 2.04819 -0.00002 -0.00001 0.00000 -0.00002 2.04817 R13 2.08762 -0.00003 -0.00003 0.00000 -0.00003 2.08759 R14 3.55370 0.00005 -0.00009 0.00030 0.00021 3.55390 R15 2.04363 -0.00001 0.00000 -0.00001 -0.00001 2.04361 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04235 0.00000 0.00002 -0.00001 0.00001 2.04235 R18 2.04050 0.00001 0.00003 0.00000 0.00004 2.04054 R19 3.20731 -0.00001 0.00062 -0.00025 0.00036 3.20767 R20 2.75216 -0.00008 0.00002 -0.00018 -0.00016 2.75199 A1 1.96581 0.00000 -0.00014 0.00000 -0.00014 1.96567 A2 2.17901 0.00001 0.00007 -0.00003 0.00004 2.17905 A3 2.13832 -0.00001 0.00007 0.00002 0.00009 2.13841 A4 1.95387 0.00002 0.00001 -0.00001 -0.00001 1.95386 A5 2.19293 -0.00001 -0.00002 -0.00003 -0.00005 2.19289 A6 2.13637 -0.00001 0.00001 0.00003 0.00005 2.13642 A7 1.89278 -0.00001 -0.00042 -0.00012 -0.00054 1.89224 A8 1.99745 0.00002 -0.00008 0.00008 0.00001 1.99746 A9 1.85213 0.00000 0.00056 -0.00002 0.00055 1.85268 A10 2.00615 0.00000 -0.00006 0.00009 0.00003 2.00618 A11 1.90201 0.00000 0.00005 0.00001 0.00006 1.90207 A12 1.80330 -0.00001 0.00003 -0.00004 -0.00001 1.80330 A13 2.00919 0.00000 -0.00014 -0.00001 -0.00015 2.00904 A14 2.07907 -0.00002 -0.00005 -0.00001 -0.00006 2.07901 A15 2.19450 0.00002 0.00019 0.00002 0.00021 2.19471 A16 2.02685 -0.00001 0.00005 0.00006 0.00011 2.02696 A17 2.18555 0.00003 -0.00003 -0.00003 -0.00006 2.18548 A18 2.07009 -0.00002 -0.00002 -0.00002 -0.00004 2.07005 A19 1.93964 0.00000 0.00036 0.00019 0.00054 1.94018 A20 1.98283 0.00000 -0.00012 0.00008 -0.00003 1.98280 A21 1.79913 0.00000 -0.00046 -0.00013 -0.00059 1.79854 A22 1.97876 0.00000 -0.00031 0.00005 -0.00026 1.97849 A23 1.82146 -0.00001 0.00015 -0.00017 -0.00002 1.82144 A24 1.92633 0.00000 0.00040 -0.00006 0.00033 1.92666 A25 2.15408 -0.00001 0.00007 0.00002 0.00009 2.15417 A26 2.15712 -0.00001 0.00005 -0.00002 0.00003 2.15715 A27 1.97199 0.00002 -0.00012 0.00000 -0.00012 1.97187 A28 2.15439 -0.00001 0.00007 -0.00001 0.00006 2.15445 A29 2.15892 -0.00001 0.00010 -0.00002 0.00008 2.15901 A30 1.96985 0.00002 -0.00017 0.00002 -0.00015 1.96971 A31 1.68801 -0.00001 -0.00009 -0.00010 -0.00019 1.68782 A32 1.86182 -0.00004 0.00029 -0.00028 0.00001 1.86184 A33 1.94588 0.00004 -0.00013 0.00051 0.00037 1.94626 A34 2.04285 0.00000 -0.00010 0.00018 0.00007 2.04293 D1 -0.10240 -0.00002 -0.00213 -0.00089 -0.00302 -0.10542 D2 3.03343 -0.00002 -0.00275 -0.00140 -0.00415 3.02927 D3 3.02834 -0.00002 -0.00237 -0.00135 -0.00372 3.02462 D4 -0.11902 -0.00002 -0.00299 -0.00186 -0.00485 -0.12387 D5 -0.79392 0.00001 0.00150 0.00075 0.00225 -0.79167 D6 -3.05031 0.00001 0.00172 0.00045 0.00216 -3.04814 D7 1.14819 0.00000 0.00158 0.00057 0.00215 1.15034 D8 2.35824 0.00001 0.00173 0.00120 0.00293 2.36117 D9 0.10185 0.00001 0.00195 0.00090 0.00284 0.10469 D10 -1.98284 0.00001 0.00182 0.00101 0.00283 -1.98001 D11 0.00134 0.00000 0.00020 0.00004 0.00024 0.00157 D12 3.13520 0.00000 0.00007 0.00008 0.00015 3.13536 D13 3.13105 0.00000 -0.00007 -0.00046 -0.00053 3.13052 D14 -0.01827 0.00000 -0.00019 -0.00042 -0.00061 -0.01888 D15 0.94258 0.00002 0.00158 0.00057 0.00215 0.94472 D16 -3.07531 0.00002 0.00108 0.00064 0.00173 -3.07359 D17 -1.09862 0.00002 0.00143 0.00063 0.00206 -1.09656 D18 -2.19346 0.00002 0.00218 0.00106 0.00324 -2.19022 D19 0.07184 0.00002 0.00168 0.00114 0.00282 0.07465 D20 2.04853 0.00002 0.00203 0.00112 0.00315 2.05168 D21 3.13910 0.00000 0.00008 0.00028 0.00035 3.13945 D22 -0.00179 0.00000 0.00004 0.00036 0.00040 -0.00139 D23 -0.00883 0.00000 -0.00061 -0.00029 -0.00089 -0.00973 D24 3.13346 0.00000 -0.00065 -0.00020 -0.00085 3.13261 D25 -0.91271 0.00000 -0.00018 0.00000 -0.00019 -0.91290 D26 2.25826 0.00000 -0.00022 0.00001 -0.00021 2.25804 D27 3.11000 -0.00001 0.00033 -0.00008 0.00025 3.11025 D28 -0.00221 -0.00001 0.00029 -0.00006 0.00023 -0.00199 D29 1.09618 0.00000 0.00029 -0.00009 0.00020 1.09638 D30 -2.01603 0.00000 0.00025 -0.00007 0.00018 -2.01586 D31 1.10739 -0.00001 -0.00029 0.00030 0.00001 1.10740 D32 -0.92761 0.00000 -0.00013 0.00045 0.00032 -0.92729 D33 -3.06852 0.00001 -0.00011 0.00037 0.00026 -3.06827 D34 -0.00096 0.00000 -0.00027 -0.00008 -0.00035 -0.00132 D35 -3.10178 -0.00001 -0.00038 -0.00009 -0.00047 -3.10225 D36 3.10901 0.00001 -0.00023 -0.00010 -0.00033 3.10868 D37 0.00819 0.00000 -0.00034 -0.00010 -0.00044 0.00775 D38 0.88549 -0.00001 -0.00015 -0.00020 -0.00036 0.88514 D39 -3.13914 0.00000 -0.00027 0.00012 -0.00015 -3.13929 D40 -1.04231 -0.00001 0.00014 -0.00004 0.00011 -1.04220 D41 -2.29404 0.00000 -0.00005 -0.00020 -0.00025 -2.29429 D42 -0.03549 0.00001 -0.00017 0.00013 -0.00004 -0.03553 D43 2.06134 0.00000 0.00025 -0.00003 0.00021 2.06156 D44 -1.02232 0.00001 -0.00031 0.00023 -0.00007 -1.02239 D45 -3.02694 -0.00002 -0.00021 -0.00020 -0.00041 -3.02735 D46 1.00584 0.00002 -0.00004 0.00032 0.00028 1.00613 D47 -0.99878 -0.00002 0.00006 -0.00011 -0.00005 -0.99883 D48 3.13752 0.00001 -0.00011 0.00024 0.00014 3.13766 D49 1.13289 -0.00003 -0.00001 -0.00019 -0.00020 1.13270 D50 -0.06514 -0.00001 0.00005 -0.00051 -0.00046 -0.06560 D51 1.87057 -0.00005 0.00030 -0.00073 -0.00043 1.87014 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009861 0.001800 NO RMS Displacement 0.002376 0.001200 NO Predicted change in Energy=-3.624358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118056 0.190744 -0.148506 2 6 0 0.367211 0.188923 -0.164806 3 6 0 0.935716 1.532450 -0.626168 4 6 0 0.346954 2.620319 0.236296 5 6 0 -0.993538 2.618043 0.320628 6 6 0 -1.699363 1.548477 -0.447066 7 1 0 2.039611 1.555682 -0.718978 8 1 0 1.007172 3.336690 0.702175 9 1 0 -1.586817 3.343601 0.864969 10 1 0 -2.798748 1.590659 -0.347357 11 6 0 1.146509 -0.835576 0.181087 12 6 0 -1.880193 -0.880654 0.087843 13 1 0 -1.479346 -1.863011 0.293644 14 1 0 -2.959665 -0.857013 0.100671 15 1 0 2.226943 -0.797975 0.153705 16 1 0 0.765610 -1.790369 0.517395 17 16 0 -1.191648 1.844237 -2.233564 18 8 0 0.482882 1.714712 -1.987746 19 8 0 -1.579757 3.209928 -2.557673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485358 0.000000 3 C 2.499264 1.530071 0.000000 4 C 2.863069 2.464341 1.507960 0.000000 5 C 2.475353 2.826289 2.407688 1.343144 0.000000 6 C 1.506817 2.489736 2.641208 2.408991 1.493825 7 H 3.487027 2.229812 1.108033 2.216097 3.377778 8 H 3.890660 3.327108 2.241626 1.079870 2.159831 9 H 3.344754 3.851059 3.444842 2.158202 1.083845 10 H 2.196367 3.467201 3.745310 3.360995 2.181858 11 C 2.508031 1.332871 2.510705 3.547611 4.065311 12 C 1.335891 2.501729 3.776536 4.151991 3.616798 13 H 2.131651 2.798282 4.267052 4.841374 4.507392 14 H 2.133402 3.497508 4.627291 4.800412 3.998756 15 H 3.501131 2.129324 2.776031 3.902040 4.697717 16 H 2.813615 2.131130 3.518209 4.439420 4.750517 17 S 2.662127 3.074063 2.684513 3.011612 2.676177 18 O 2.875463 2.380026 1.446435 2.405194 2.885206 19 O 3.890081 4.317750 3.587792 3.444723 2.996431 6 7 8 9 10 6 C 0.000000 7 H 3.748855 0.000000 8 H 3.441481 2.501519 0.000000 9 H 2.226336 4.342410 2.599101 0.000000 10 H 1.104703 4.852736 4.316847 2.451799 0.000000 11 C 3.765272 2.706633 4.206988 5.040266 4.661644 12 C 2.493894 4.685249 5.147842 4.305151 2.672177 13 H 3.497901 5.009583 5.778111 5.238967 3.752271 14 H 2.770336 5.611210 5.803856 4.484866 2.493536 15 H 4.613312 2.517215 4.345587 5.674797 5.586967 16 H 4.260771 3.787843 5.136072 5.657947 4.988365 17 S 1.880644 3.580261 3.959898 3.464846 2.490953 18 O 2.676476 2.014564 3.184552 3.882643 3.670880 19 O 2.688751 4.383737 4.163518 3.425259 2.998911 11 12 13 14 15 11 C 0.000000 12 C 3.028473 0.000000 13 H 2.821951 1.080767 0.000000 14 H 4.107017 1.079807 1.800170 0.000000 15 H 1.081434 4.108495 3.858816 5.187214 0.000000 16 H 1.081581 2.830612 2.257248 3.862962 1.803499 17 S 4.298711 3.645278 4.495913 3.983878 4.936304 18 O 3.412947 4.077759 4.674953 4.777697 3.733786 19 O 5.594590 4.880766 5.820206 5.050836 6.156770 16 17 18 19 16 H 0.000000 17 S 4.960745 0.000000 18 O 4.317552 1.697426 0.000000 19 O 6.321373 1.456292 2.610549 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071440 0.939700 -0.168762 2 6 0 1.525573 -0.429392 0.185691 3 6 0 0.400791 -1.457874 0.050755 4 6 0 -0.172026 -1.357652 -1.340568 5 6 0 -0.541426 -0.122466 -1.717258 6 6 0 -0.334280 0.961934 -0.710937 7 1 0 0.675695 -2.482610 0.370258 8 1 0 -0.278467 -2.255552 -1.930963 9 1 0 -1.002381 0.130316 -2.665068 10 1 0 -0.655376 1.957142 -1.067065 11 6 0 2.756902 -0.763855 0.571062 12 6 0 1.801800 2.048444 -0.020889 13 1 0 2.807255 2.050860 0.375484 14 1 0 1.454767 3.034865 -0.290192 15 1 0 3.048390 -1.774320 0.823046 16 1 0 3.567954 -0.054515 0.665134 17 16 0 -1.368005 0.430098 0.767367 18 8 0 -0.614138 -1.071850 1.006306 19 8 0 -2.733662 0.271753 0.287061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642686 0.9800185 0.8640536 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 351.2168164348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001076 0.000049 -0.000314 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876481365E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9990 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 -0.000004199 0.000005716 0.000013979 2 6 -0.000037364 0.000026996 -0.000017894 3 6 0.000020635 0.000035943 0.000097340 4 6 0.000014746 -0.000070349 -0.000063368 5 6 0.000006897 0.000051124 0.000002838 6 6 -0.000042104 -0.000073642 0.000059692 7 1 -0.000005097 0.000017305 -0.000033951 8 1 0.000020334 0.000002647 0.000022675 9 1 -0.000010018 -0.000022563 -0.000013358 10 1 0.000017449 0.000009573 -0.000018930 11 6 0.000037046 -0.000038088 0.000033946 12 6 -0.000005864 0.000004102 -0.000019992 13 1 0.000020198 0.000013297 -0.000003251 14 1 0.000005841 0.000023443 -0.000006340 15 1 -0.000001408 0.000017190 -0.000006260 16 1 -0.000017838 0.000006177 -0.000001963 17 16 0.000102988 0.000056931 -0.000039849 18 8 -0.000102652 -0.000042493 -0.000030039 19 8 -0.000019591 -0.000023307 0.000024723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102988 RMS 0.000036757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069953 RMS 0.000016849 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 DE= -5.37D-07 DEPred=-3.62D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.22D-02 DXMaxT set to 1.18D-01 ITU= 0 0 1 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00279 0.01174 0.01397 0.01764 0.01945 Eigenvalues --- 0.01990 0.02022 0.02270 0.02769 0.03663 Eigenvalues --- 0.04327 0.04480 0.04944 0.05952 0.06602 Eigenvalues --- 0.06841 0.08013 0.10605 0.11288 0.12698 Eigenvalues --- 0.13297 0.14776 0.15968 0.16000 0.16005 Eigenvalues --- 0.16036 0.16117 0.18524 0.20968 0.21153 Eigenvalues --- 0.24486 0.25069 0.28250 0.33374 0.33696 Eigenvalues --- 0.33796 0.34117 0.36588 0.37132 0.37161 Eigenvalues --- 0.37229 0.37245 0.38666 0.40749 0.42692 Eigenvalues --- 0.42987 0.46872 0.49034 0.66173 0.74927 Eigenvalues --- 0.83542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.74349571D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.31845 -2.11032 0.56204 0.31829 -0.08846 Iteration 1 RMS(Cart)= 0.00200910 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80692 -0.00002 -0.00008 0.00004 -0.00004 2.80688 R2 2.84747 -0.00004 -0.00010 -0.00003 -0.00012 2.84735 R3 2.52447 -0.00005 -0.00002 0.00003 0.00001 2.52448 R4 2.89142 -0.00001 -0.00011 0.00002 -0.00009 2.89133 R5 2.51876 0.00003 -0.00007 0.00010 0.00003 2.51879 R6 2.84963 -0.00006 0.00004 -0.00010 -0.00006 2.84957 R7 2.09388 0.00000 -0.00013 0.00005 -0.00008 2.09380 R8 2.73337 0.00003 0.00011 0.00005 0.00016 2.73352 R9 2.53817 0.00002 -0.00003 0.00008 0.00004 2.53822 R10 2.04066 0.00002 -0.00001 0.00005 0.00004 2.04070 R11 2.82292 0.00000 0.00004 -0.00002 0.00002 2.82294 R12 2.04817 -0.00002 -0.00008 0.00002 -0.00006 2.04811 R13 2.08759 -0.00002 -0.00008 -0.00002 -0.00009 2.08749 R14 3.55390 0.00002 0.00042 0.00005 0.00047 3.55437 R15 2.04361 0.00000 -0.00002 0.00000 -0.00002 2.04360 R16 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04389 R17 2.04235 -0.00001 -0.00002 0.00000 -0.00002 2.04234 R18 2.04054 -0.00001 0.00002 -0.00002 0.00000 2.04054 R19 3.20767 -0.00007 -0.00016 -0.00024 -0.00040 3.20727 R20 2.75199 -0.00002 -0.00014 0.00009 -0.00005 2.75194 A1 1.96567 0.00001 -0.00007 0.00006 -0.00001 1.96566 A2 2.17905 0.00001 0.00006 -0.00003 0.00003 2.17907 A3 2.13841 -0.00002 0.00000 -0.00003 -0.00003 2.13838 A4 1.95386 0.00000 0.00003 -0.00009 -0.00007 1.95379 A5 2.19289 0.00000 -0.00004 0.00004 0.00001 2.19289 A6 2.13642 0.00000 0.00001 0.00005 0.00006 2.13648 A7 1.89224 0.00000 -0.00035 -0.00010 -0.00045 1.89179 A8 1.99746 0.00001 0.00026 0.00004 0.00030 1.99775 A9 1.85268 0.00000 0.00007 0.00003 0.00010 1.85277 A10 2.00618 0.00000 0.00009 0.00006 0.00015 2.00633 A11 1.90207 0.00000 0.00013 0.00003 0.00016 1.90223 A12 1.80330 -0.00001 -0.00019 -0.00004 -0.00023 1.80307 A13 2.00904 0.00001 -0.00002 0.00000 -0.00002 2.00903 A14 2.07901 -0.00001 -0.00011 0.00003 -0.00008 2.07893 A15 2.19471 0.00000 0.00013 -0.00003 0.00010 2.19481 A16 2.02696 -0.00001 0.00002 0.00001 0.00003 2.02699 A17 2.18548 0.00003 0.00010 0.00005 0.00015 2.18563 A18 2.07005 -0.00002 -0.00011 -0.00006 -0.00018 2.06988 A19 1.94018 0.00000 0.00031 0.00008 0.00039 1.94057 A20 1.98280 0.00001 0.00015 0.00004 0.00019 1.98299 A21 1.79854 0.00001 -0.00011 -0.00008 -0.00018 1.79835 A22 1.97849 0.00001 -0.00009 0.00008 -0.00001 1.97848 A23 1.82144 -0.00001 -0.00026 -0.00012 -0.00039 1.82105 A24 1.92666 -0.00001 -0.00004 -0.00003 -0.00007 1.92659 A25 2.15417 -0.00001 -0.00001 -0.00005 -0.00005 2.15411 A26 2.15715 -0.00001 -0.00008 -0.00003 -0.00011 2.15704 A27 1.97187 0.00003 0.00008 0.00008 0.00016 1.97203 A28 2.15445 -0.00002 -0.00003 -0.00006 -0.00009 2.15436 A29 2.15901 -0.00002 -0.00006 -0.00004 -0.00010 2.15891 A30 1.96971 0.00003 0.00009 0.00009 0.00019 1.96989 A31 1.68782 0.00000 -0.00021 -0.00002 -0.00023 1.68760 A32 1.86184 -0.00003 -0.00046 0.00010 -0.00037 1.86147 A33 1.94626 0.00003 0.00099 -0.00009 0.00091 1.94716 A34 2.04293 0.00001 0.00021 0.00010 0.00032 2.04324 D1 -0.10542 0.00000 -0.00181 -0.00075 -0.00256 -0.10798 D2 3.02927 0.00000 -0.00270 -0.00055 -0.00325 3.02602 D3 3.02462 -0.00001 -0.00229 -0.00088 -0.00318 3.02145 D4 -0.12387 -0.00001 -0.00318 -0.00068 -0.00386 -0.12774 D5 -0.79167 0.00001 0.00136 0.00058 0.00194 -0.78972 D6 -3.04814 -0.00001 0.00109 0.00036 0.00145 -3.04669 D7 1.15034 -0.00001 0.00113 0.00043 0.00156 1.15190 D8 2.36117 0.00001 0.00183 0.00070 0.00254 2.36371 D9 0.10469 0.00000 0.00156 0.00049 0.00205 0.10674 D10 -1.98001 0.00000 0.00160 0.00056 0.00216 -1.97785 D11 0.00157 0.00000 0.00019 0.00005 0.00024 0.00182 D12 3.13536 0.00000 0.00018 0.00004 0.00022 3.13558 D13 3.13052 0.00000 -0.00034 -0.00009 -0.00043 3.13009 D14 -0.01888 0.00000 -0.00035 -0.00010 -0.00045 -0.01934 D15 0.94472 0.00001 0.00126 0.00053 0.00180 0.94652 D16 -3.07359 0.00002 0.00130 0.00055 0.00185 -3.07173 D17 -1.09656 0.00002 0.00125 0.00054 0.00179 -1.09478 D18 -2.19022 0.00001 0.00212 0.00034 0.00246 -2.18776 D19 0.07465 0.00001 0.00215 0.00036 0.00252 0.07717 D20 2.05168 0.00001 0.00210 0.00035 0.00245 2.05412 D21 3.13945 0.00000 0.00036 -0.00018 0.00017 3.13962 D22 -0.00139 0.00000 0.00044 -0.00026 0.00018 -0.00121 D23 -0.00973 0.00000 -0.00062 0.00003 -0.00058 -0.01031 D24 3.13261 0.00000 -0.00053 -0.00004 -0.00057 3.13204 D25 -0.91290 0.00000 -0.00008 -0.00004 -0.00011 -0.91301 D26 2.25804 0.00000 -0.00028 -0.00017 -0.00045 2.25759 D27 3.11025 -0.00002 -0.00020 -0.00004 -0.00025 3.11001 D28 -0.00199 -0.00002 -0.00041 -0.00018 -0.00059 -0.00257 D29 1.09638 -0.00001 -0.00012 -0.00004 -0.00016 1.09622 D30 -2.01586 -0.00001 -0.00032 -0.00018 -0.00050 -2.01636 D31 1.10740 0.00000 0.00065 0.00033 0.00098 1.10838 D32 -0.92729 0.00001 0.00096 0.00042 0.00138 -0.92592 D33 -3.06827 0.00001 0.00089 0.00036 0.00125 -3.06702 D34 -0.00132 0.00000 -0.00021 -0.00015 -0.00036 -0.00168 D35 -3.10225 0.00000 -0.00049 0.00008 -0.00041 -3.10266 D36 3.10868 0.00000 0.00000 0.00000 0.00000 3.10868 D37 0.00775 0.00000 -0.00028 0.00023 -0.00005 0.00770 D38 0.88514 0.00000 -0.00023 -0.00007 -0.00031 0.88483 D39 -3.13929 0.00001 0.00017 0.00012 0.00029 -3.13900 D40 -1.04220 0.00000 -0.00011 0.00004 -0.00006 -1.04227 D41 -2.29429 0.00000 0.00003 -0.00029 -0.00026 -2.29455 D42 -0.03553 0.00001 0.00044 -0.00010 0.00034 -0.03519 D43 2.06156 0.00000 0.00016 -0.00017 -0.00001 2.06155 D44 -1.02239 0.00001 0.00055 0.00028 0.00083 -1.02156 D45 -3.02735 -0.00001 -0.00032 0.00035 0.00003 -3.02731 D46 1.00613 0.00001 0.00074 0.00029 0.00103 1.00716 D47 -0.99883 -0.00001 -0.00012 0.00036 0.00024 -0.99859 D48 3.13766 0.00001 0.00045 0.00029 0.00075 3.13840 D49 1.13270 -0.00001 -0.00041 0.00037 -0.00005 1.13265 D50 -0.06560 -0.00001 -0.00113 -0.00049 -0.00162 -0.06722 D51 1.87014 -0.00004 -0.00147 -0.00041 -0.00188 1.86826 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008440 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.536984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118048 0.190565 -0.148823 2 6 0 0.367206 0.188961 -0.164450 3 6 0 0.935588 1.531938 -0.627410 4 6 0 0.347817 2.620118 0.235284 5 6 0 -0.992612 2.617976 0.320976 6 6 0 -1.699366 1.548517 -0.446033 7 1 0 2.039321 1.555049 -0.721650 8 1 0 1.008681 3.336366 0.700486 9 1 0 -1.585380 3.343453 0.865919 10 1 0 -2.798606 1.591014 -0.345417 11 6 0 1.146535 -0.834696 0.183917 12 6 0 -1.880188 -0.881335 0.085255 13 1 0 -1.479251 -1.863933 0.289685 14 1 0 -2.959672 -0.857759 0.097415 15 1 0 2.226964 -0.796858 0.157070 16 1 0 0.765539 -1.788870 0.521861 17 16 0 -1.193073 1.844946 -2.233083 18 8 0 0.481300 1.713497 -1.988685 19 8 0 -1.581280 3.210918 -2.555766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485337 0.000000 3 C 2.499150 1.530025 0.000000 4 C 2.863395 2.463877 1.507930 0.000000 5 C 2.475635 2.825749 2.407668 1.343166 0.000000 6 C 1.506751 2.489659 2.641241 2.409041 1.493836 7 H 3.486966 2.229941 1.107990 2.216141 3.377795 8 H 3.891063 3.326525 2.241565 1.079891 2.159927 9 H 3.344967 3.850334 3.444836 2.158277 1.083815 10 H 2.196402 3.467113 3.745292 3.360989 2.181822 11 C 2.508030 1.332887 2.510718 3.546312 4.063948 12 C 1.335896 2.501733 3.776291 4.152914 3.617808 13 H 2.131599 2.798216 4.266667 4.842298 4.508359 14 H 2.133352 3.497472 4.626994 4.801471 4.000005 15 H 3.501098 2.129299 2.776032 3.900390 4.696129 16 H 2.813518 2.131081 3.518168 4.437995 4.748867 17 S 2.662094 3.075061 2.684653 3.011324 2.676000 18 O 2.874427 2.380139 1.446517 2.405373 2.885313 19 O 3.889793 4.318242 3.587779 3.443896 2.995623 6 7 8 9 10 6 C 0.000000 7 H 3.748838 0.000000 8 H 3.441574 2.501556 0.000000 9 H 2.226209 4.342490 2.599340 0.000000 10 H 1.104653 4.852668 4.316897 2.451590 0.000000 11 C 3.765062 2.707028 4.205188 5.038394 4.661374 12 C 2.493821 4.685042 5.149086 4.306413 2.672355 13 H 3.497791 5.009250 5.779418 5.240246 3.752427 14 H 2.770175 5.610922 5.805360 4.486587 2.493699 15 H 4.613088 2.517703 4.343162 5.672620 5.586662 16 H 4.260367 3.788223 5.134109 5.655611 4.987878 17 S 1.880890 3.580062 3.959531 3.464569 2.491084 18 O 2.676247 2.014427 3.184882 3.882870 3.670574 19 O 2.688586 4.383450 4.162549 3.424253 2.998601 11 12 13 14 15 11 C 0.000000 12 C 3.028690 0.000000 13 H 2.822281 1.080759 0.000000 14 H 4.107183 1.079810 1.800277 0.000000 15 H 1.081424 4.108649 3.859050 5.187337 0.000000 16 H 1.081579 2.830922 2.258014 3.863201 1.803586 17 S 4.300713 3.644095 4.494667 3.982048 4.938483 18 O 3.414092 4.075661 4.672551 4.775297 3.735438 19 O 5.595876 4.879639 5.819030 5.049105 6.158285 16 17 18 19 16 H 0.000000 17 S 4.962912 0.000000 18 O 4.318589 1.697214 0.000000 19 O 6.322755 1.456265 2.611146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070872 0.939906 -0.169653 2 6 0 1.526156 -0.428508 0.185853 3 6 0 0.401550 -1.457528 0.054107 4 6 0 -0.171433 -1.360572 -1.337346 5 6 0 -0.541069 -0.126279 -1.716800 6 6 0 -0.334424 0.960391 -0.712812 7 1 0 0.676463 -2.481420 0.376146 8 1 0 -0.277479 -2.259856 -1.925742 9 1 0 -1.001840 0.124483 -2.665201 10 1 0 -0.655957 1.954633 -1.071084 11 6 0 2.758459 -0.762082 0.568925 12 6 0 1.799715 2.049584 -0.021252 13 1 0 2.804730 2.053231 0.376202 14 1 0 1.451673 3.035475 -0.291204 15 1 0 3.050757 -1.772123 0.821625 16 1 0 3.569433 -0.052288 0.660179 17 16 0 -1.368761 0.430922 0.766228 18 8 0 -0.613171 -1.069287 1.009106 19 8 0 -2.733899 0.270991 0.285056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647831 0.9800525 0.8639001 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 351.2206203077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000781 0.000008 -0.000271 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880221619E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9990 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 -0.000019959 0.000005281 0.000011693 2 6 -0.000003092 -0.000015789 -0.000010631 3 6 -0.000004617 0.000050531 0.000060420 4 6 0.000003853 -0.000048447 -0.000045685 5 6 0.000021804 0.000015695 0.000003829 6 6 -0.000017787 -0.000027297 0.000002534 7 1 0.000011664 0.000004948 -0.000017415 8 1 0.000002979 0.000003860 0.000018116 9 1 -0.000004105 0.000000217 -0.000007069 10 1 0.000002714 -0.000001260 -0.000011012 11 6 0.000015639 -0.000019927 0.000013964 12 6 0.000002762 0.000013002 -0.000008159 13 1 0.000011095 0.000006890 -0.000002279 14 1 0.000007960 0.000011393 -0.000003383 15 1 -0.000000101 0.000009298 -0.000002821 16 1 -0.000008555 0.000002701 -0.000001566 17 16 0.000056171 0.000006171 0.000007945 18 8 -0.000083316 -0.000010869 -0.000019286 19 8 0.000004892 -0.000006400 0.000010806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083316 RMS 0.000021738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060485 RMS 0.000010629 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 DE= -3.74D-07 DEPred=-1.54D-07 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.06D-02 DXMaxT set to 1.18D-01 ITU= 0 0 0 1 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00242 0.01043 0.01406 0.01761 0.01944 Eigenvalues --- 0.01990 0.02023 0.02297 0.02782 0.03121 Eigenvalues --- 0.04325 0.04477 0.04916 0.05832 0.06562 Eigenvalues --- 0.06880 0.08012 0.10583 0.11380 0.12644 Eigenvalues --- 0.13299 0.14009 0.15835 0.16000 0.16014 Eigenvalues --- 0.16029 0.16105 0.18774 0.20659 0.21030 Eigenvalues --- 0.24612 0.25070 0.28562 0.33019 0.33684 Eigenvalues --- 0.33796 0.34424 0.36235 0.37124 0.37166 Eigenvalues --- 0.37229 0.37245 0.38695 0.41240 0.42161 Eigenvalues --- 0.43424 0.46825 0.48826 0.66579 0.75197 Eigenvalues --- 0.80639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.56844428D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70793 -1.06036 0.25659 0.17281 -0.07697 Iteration 1 RMS(Cart)= 0.00072018 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80688 0.00000 0.00001 0.00001 0.00001 2.80690 R2 2.84735 -0.00002 -0.00007 0.00001 -0.00007 2.84728 R3 2.52448 -0.00004 -0.00005 0.00002 -0.00003 2.52445 R4 2.89133 0.00001 -0.00001 0.00001 0.00000 2.89133 R5 2.51879 0.00001 0.00006 -0.00005 0.00001 2.51880 R6 2.84957 -0.00004 -0.00008 -0.00005 -0.00013 2.84945 R7 2.09380 0.00001 0.00002 0.00000 0.00002 2.09382 R8 2.73352 0.00002 0.00014 0.00000 0.00014 2.73366 R9 2.53822 -0.00001 0.00002 -0.00001 0.00001 2.53822 R10 2.04070 0.00001 0.00005 0.00000 0.00005 2.04075 R11 2.82294 0.00001 0.00003 0.00001 0.00004 2.82298 R12 2.04811 0.00000 -0.00001 0.00000 -0.00001 2.04810 R13 2.08749 0.00000 -0.00003 -0.00001 -0.00004 2.08745 R14 3.55437 -0.00001 0.00024 -0.00012 0.00011 3.55448 R15 2.04360 0.00000 0.00000 0.00000 -0.00001 2.04359 R16 2.04389 0.00000 0.00000 -0.00001 0.00000 2.04388 R17 2.04234 0.00000 -0.00001 0.00000 -0.00001 2.04233 R18 2.04054 -0.00001 -0.00001 -0.00001 -0.00002 2.04052 R19 3.20727 -0.00006 -0.00040 -0.00004 -0.00044 3.20683 R20 2.75194 -0.00001 -0.00002 0.00000 -0.00002 2.75192 A1 1.96566 0.00001 0.00005 0.00003 0.00008 1.96574 A2 2.17907 0.00000 -0.00002 -0.00003 -0.00005 2.17903 A3 2.13838 0.00000 -0.00004 0.00000 -0.00003 2.13835 A4 1.95379 -0.00001 -0.00006 -0.00004 -0.00010 1.95369 A5 2.19289 0.00001 0.00002 0.00002 0.00004 2.19293 A6 2.13648 0.00001 0.00004 0.00002 0.00006 2.13654 A7 1.89179 0.00001 -0.00012 -0.00003 -0.00015 1.89164 A8 1.99775 0.00000 0.00015 0.00001 0.00016 1.99791 A9 1.85277 -0.00001 -0.00009 -0.00004 -0.00013 1.85264 A10 2.00633 0.00000 0.00010 0.00004 0.00014 2.00647 A11 1.90223 0.00000 0.00006 0.00005 0.00011 1.90234 A12 1.80307 0.00000 -0.00011 -0.00003 -0.00014 1.80293 A13 2.00903 0.00001 0.00002 0.00001 0.00004 2.00907 A14 2.07893 0.00000 -0.00001 0.00004 0.00003 2.07896 A15 2.19481 -0.00001 -0.00001 -0.00005 -0.00006 2.19475 A16 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02698 A17 2.18563 0.00001 0.00008 0.00000 0.00008 2.18571 A18 2.06988 0.00000 -0.00008 0.00001 -0.00007 2.06980 A19 1.94057 0.00000 0.00010 -0.00002 0.00008 1.94065 A20 1.98299 0.00000 0.00012 -0.00002 0.00009 1.98309 A21 1.79835 0.00000 0.00001 0.00001 0.00001 1.79837 A22 1.97848 0.00001 0.00010 -0.00001 0.00009 1.97857 A23 1.82105 -0.00001 -0.00023 0.00002 -0.00021 1.82084 A24 1.92659 0.00000 -0.00014 0.00003 -0.00011 1.92648 A25 2.15411 -0.00001 -0.00005 -0.00002 -0.00007 2.15404 A26 2.15704 -0.00001 -0.00006 -0.00001 -0.00008 2.15696 A27 1.97203 0.00001 0.00011 0.00003 0.00015 1.97218 A28 2.15436 -0.00001 -0.00007 -0.00002 -0.00009 2.15427 A29 2.15891 -0.00001 -0.00007 0.00000 -0.00007 2.15883 A30 1.96989 0.00002 0.00014 0.00002 0.00017 1.97006 A31 1.68760 0.00001 -0.00008 -0.00002 -0.00010 1.68750 A32 1.86147 -0.00001 -0.00020 0.00002 -0.00018 1.86130 A33 1.94716 0.00000 0.00039 -0.00013 0.00026 1.94742 A34 2.04324 0.00001 0.00020 0.00004 0.00023 2.04347 D1 -0.10798 0.00000 -0.00079 -0.00002 -0.00081 -0.10879 D2 3.02602 0.00000 -0.00087 -0.00024 -0.00111 3.02492 D3 3.02145 0.00000 -0.00104 -0.00008 -0.00112 3.02033 D4 -0.12774 0.00000 -0.00112 -0.00030 -0.00142 -0.12916 D5 -0.78972 0.00000 0.00063 0.00001 0.00064 -0.78908 D6 -3.04669 -0.00001 0.00030 0.00007 0.00036 -3.04633 D7 1.15190 0.00000 0.00040 0.00004 0.00044 1.15234 D8 2.36371 0.00001 0.00087 0.00007 0.00095 2.36466 D9 0.10674 0.00000 0.00054 0.00013 0.00067 0.10741 D10 -1.97785 0.00000 0.00065 0.00010 0.00074 -1.97711 D11 0.00182 0.00000 0.00010 0.00004 0.00014 0.00195 D12 3.13558 0.00000 0.00012 0.00001 0.00013 3.13570 D13 3.13009 0.00000 -0.00017 -0.00003 -0.00020 3.12989 D14 -0.01934 0.00000 -0.00015 -0.00006 -0.00022 -0.01955 D15 0.94652 0.00000 0.00053 0.00006 0.00059 0.94712 D16 -3.07173 0.00001 0.00068 0.00009 0.00078 -3.07096 D17 -1.09478 0.00001 0.00057 0.00004 0.00061 -1.09417 D18 -2.18776 0.00000 0.00061 0.00027 0.00088 -2.18688 D19 0.07717 0.00001 0.00076 0.00030 0.00106 0.07823 D20 2.05412 0.00001 0.00065 0.00025 0.00089 2.05502 D21 3.13962 0.00000 0.00000 0.00011 0.00011 3.13973 D22 -0.00121 0.00000 -0.00001 0.00015 0.00014 -0.00107 D23 -0.01031 0.00000 -0.00009 -0.00013 -0.00022 -0.01053 D24 3.13204 0.00000 -0.00010 -0.00009 -0.00019 3.13185 D25 -0.91301 0.00000 -0.00001 -0.00011 -0.00012 -0.91314 D26 2.25759 0.00000 -0.00018 -0.00017 -0.00035 2.25724 D27 3.11001 -0.00001 -0.00019 -0.00013 -0.00032 3.10969 D28 -0.00257 -0.00001 -0.00036 -0.00019 -0.00055 -0.00312 D29 1.09622 -0.00001 -0.00015 -0.00015 -0.00030 1.09592 D30 -2.01636 -0.00001 -0.00032 -0.00021 -0.00053 -2.01689 D31 1.10838 0.00000 0.00057 0.00007 0.00064 1.10902 D32 -0.92592 0.00000 0.00073 0.00011 0.00083 -0.92508 D33 -3.06702 0.00000 0.00065 0.00005 0.00070 -3.06632 D34 -0.00168 0.00000 -0.00013 0.00008 -0.00005 -0.00173 D35 -3.10266 0.00000 -0.00005 0.00003 -0.00002 -3.10267 D36 3.10868 0.00000 0.00004 0.00015 0.00019 3.10888 D37 0.00770 0.00000 0.00013 0.00010 0.00023 0.00793 D38 0.88483 0.00000 -0.00012 -0.00005 -0.00016 0.88466 D39 -3.13900 0.00001 0.00022 -0.00011 0.00011 -3.13889 D40 -1.04227 0.00000 -0.00004 -0.00006 -0.00010 -1.04237 D41 -2.29455 0.00000 -0.00019 0.00000 -0.00019 -2.29474 D42 -0.03519 0.00000 0.00014 -0.00006 0.00009 -0.03511 D43 2.06155 0.00000 -0.00012 -0.00001 -0.00013 2.06141 D44 -1.02156 0.00000 0.00050 0.00004 0.00054 -1.02102 D45 -3.02731 0.00001 0.00017 0.00018 0.00035 -3.02697 D46 1.00716 0.00000 0.00052 0.00003 0.00055 1.00771 D47 -0.99859 0.00000 0.00019 0.00017 0.00036 -0.99824 D48 3.13840 0.00000 0.00043 0.00005 0.00048 3.13888 D49 1.13265 0.00000 0.00010 0.00019 0.00028 1.13293 D50 -0.06722 -0.00001 -0.00083 -0.00007 -0.00090 -0.06812 D51 1.86826 -0.00001 -0.00099 -0.00008 -0.00107 1.86719 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002985 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-4.888824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118035 0.190526 -0.148889 2 6 0 0.367229 0.188934 -0.164314 3 6 0 0.935513 1.531754 -0.627846 4 6 0 0.348087 2.619988 0.234897 5 6 0 -0.992316 2.617953 0.321040 6 6 0 -1.699411 1.548501 -0.445704 7 1 0 2.039196 1.554876 -0.722783 8 1 0 1.009139 3.336153 0.700025 9 1 0 -1.584916 3.343469 0.866102 10 1 0 -2.798608 1.591069 -0.344880 11 6 0 1.146574 -0.834418 0.184936 12 6 0 -1.880146 -0.881550 0.084389 13 1 0 -1.479098 -1.864196 0.288344 14 1 0 -2.959621 -0.857977 0.096298 15 1 0 2.226998 -0.796438 0.158262 16 1 0 0.765509 -1.788364 0.523441 17 16 0 -1.193603 1.845259 -2.232898 18 8 0 0.480537 1.712858 -1.989031 19 8 0 -1.581554 3.211469 -2.554839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485345 0.000000 3 C 2.499070 1.530024 0.000000 4 C 2.863406 2.463687 1.507861 0.000000 5 C 2.475690 2.825608 2.407641 1.343170 0.000000 6 C 1.506716 2.489699 2.641265 2.409056 1.493856 7 H 3.486964 2.230058 1.108000 2.216182 3.377835 8 H 3.891079 3.326276 2.241543 1.079919 2.159922 9 H 3.345031 3.850158 3.444815 2.158320 1.083808 10 H 2.196419 3.467147 3.745296 3.361028 2.181887 11 C 2.508068 1.332893 2.510763 3.545841 4.063525 12 C 1.335881 2.501696 3.776142 4.153124 3.618116 13 H 2.131530 2.798065 4.266407 4.842455 4.508623 14 H 2.133287 3.497410 4.626799 4.801706 4.000361 15 H 3.501098 2.129261 2.776036 3.899761 4.695587 16 H 2.813499 2.131042 3.518174 4.437461 4.748320 17 S 2.662132 3.075492 2.684699 3.011150 2.675850 18 O 2.873856 2.380079 1.446590 2.405469 2.885294 19 O 3.889671 4.318342 3.587529 3.443253 2.995020 6 7 8 9 10 6 C 0.000000 7 H 3.748866 0.000000 8 H 3.441603 2.501669 0.000000 9 H 2.226174 4.342558 2.599376 0.000000 10 H 1.104632 4.852676 4.316952 2.451618 0.000000 11 C 3.765055 2.707296 4.204505 5.037833 4.661346 12 C 2.493754 4.684969 5.149368 4.306857 2.672394 13 H 3.497694 5.009074 5.779657 5.240685 3.752457 14 H 2.770024 5.610787 5.805710 4.487155 2.493670 15 H 4.613046 2.517972 4.342233 5.671909 5.586596 16 H 4.260251 3.788483 5.133343 5.654876 4.987733 17 S 1.880950 3.579911 3.959403 3.464327 2.491038 18 O 2.676013 2.014388 3.185204 3.882881 3.670267 19 O 2.688458 4.382985 4.161895 3.423488 2.998472 11 12 13 14 15 11 C 0.000000 12 C 3.028756 0.000000 13 H 2.822284 1.080755 0.000000 14 H 4.107219 1.079799 1.800363 0.000000 15 H 1.081421 4.108690 3.859038 5.187354 0.000000 16 H 1.081577 2.831001 2.258159 3.863246 1.803669 17 S 4.301514 3.643714 4.494244 3.981390 4.939303 18 O 3.414433 4.074659 4.671394 4.774147 3.735981 19 O 5.596271 4.879292 5.818639 5.048563 6.158676 16 17 18 19 16 H 0.000000 17 S 4.963743 0.000000 18 O 4.318829 1.696981 0.000000 19 O 6.323198 1.456255 2.611167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070690 0.939940 -0.169984 2 6 0 1.526394 -0.428256 0.185860 3 6 0 0.401766 -1.457388 0.055203 4 6 0 -0.171302 -1.361463 -1.336213 5 6 0 -0.541065 -0.127479 -1.716561 6 6 0 -0.334495 0.959950 -0.713349 7 1 0 0.676525 -2.481031 0.378203 8 1 0 -0.277149 -2.261149 -1.924080 9 1 0 -1.001909 0.122626 -2.665092 10 1 0 -0.656199 1.953906 -1.072193 11 6 0 2.759048 -0.761581 0.568040 12 6 0 1.799044 2.049890 -0.021356 13 1 0 2.803922 2.053834 0.376432 14 1 0 1.450643 3.035601 -0.291460 15 1 0 3.051558 -1.771514 0.820908 16 1 0 3.569990 -0.051627 0.658312 17 16 0 -1.369043 0.431205 0.765877 18 8 0 -0.612733 -1.068153 1.010144 19 8 0 -2.733912 0.270451 0.284243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650876 0.9800688 0.8638670 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 351.2254662922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 -0.000010 -0.000090 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880984007E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9990 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 -0.000007637 0.000006749 -0.000002954 2 6 0.000004656 -0.000010756 0.000002178 3 6 -0.000000672 0.000021709 0.000023051 4 6 0.000005422 -0.000014617 -0.000016597 5 6 0.000003112 -0.000003242 0.000001399 6 6 -0.000001536 0.000001518 -0.000008827 7 1 0.000003110 -0.000000175 -0.000005163 8 1 -0.000002972 0.000000822 0.000006466 9 1 0.000001098 0.000004997 -0.000002629 10 1 -0.000001984 -0.000003107 0.000001910 11 6 0.000002186 -0.000004530 0.000001113 12 6 -0.000000865 0.000000291 0.000001094 13 1 0.000001257 -0.000000001 -0.000000236 14 1 0.000002172 0.000000348 -0.000000301 15 1 0.000000400 0.000000960 -0.000000080 16 1 -0.000000331 0.000000084 -0.000000217 17 16 0.000011497 -0.000008998 0.000011176 18 8 -0.000021918 0.000001413 -0.000010202 19 8 0.000003007 0.000006534 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023051 RMS 0.000007295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015225 RMS 0.000003310 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 DE= -7.62D-08 DEPred=-4.89D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.31D-03 DXMaxT set to 1.18D-01 ITU= 0 0 0 0 1 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00940 0.01412 0.01750 0.01891 Eigenvalues --- 0.01980 0.02009 0.02223 0.02704 0.03492 Eigenvalues --- 0.04325 0.04474 0.04906 0.05655 0.06531 Eigenvalues --- 0.06869 0.08001 0.10651 0.11086 0.12652 Eigenvalues --- 0.13289 0.14039 0.15912 0.16000 0.16011 Eigenvalues --- 0.16072 0.16184 0.18545 0.20034 0.21008 Eigenvalues --- 0.24675 0.25066 0.26700 0.32881 0.33667 Eigenvalues --- 0.33795 0.34323 0.35850 0.37115 0.37173 Eigenvalues --- 0.37224 0.37231 0.38760 0.40001 0.41753 Eigenvalues --- 0.43771 0.46835 0.49230 0.66453 0.75177 Eigenvalues --- 0.78345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.59884966D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43079 -0.54876 0.02342 0.20722 -0.11268 Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80690 0.00001 0.00001 0.00001 0.00002 2.80692 R2 2.84728 0.00000 -0.00001 0.00001 0.00000 2.84728 R3 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R4 2.89133 0.00001 0.00001 0.00001 0.00002 2.89135 R5 2.51880 0.00000 0.00001 0.00000 0.00000 2.51880 R6 2.84945 -0.00002 -0.00005 -0.00001 -0.00006 2.84938 R7 2.09382 0.00000 0.00002 -0.00001 0.00001 2.09383 R8 2.73366 0.00001 0.00003 0.00003 0.00006 2.73372 R9 2.53822 0.00000 -0.00001 0.00001 0.00000 2.53823 R10 2.04075 0.00000 0.00001 0.00000 0.00001 2.04076 R11 2.82298 0.00000 0.00001 0.00000 0.00001 2.82298 R12 2.04810 0.00000 0.00000 0.00000 0.00001 2.04811 R13 2.08745 0.00000 0.00000 0.00001 0.00000 2.08745 R14 3.55448 -0.00001 -0.00004 0.00002 -0.00002 3.55446 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 R19 3.20683 -0.00002 -0.00011 0.00000 -0.00011 3.20672 R20 2.75192 0.00001 0.00003 0.00000 0.00002 2.75195 A1 1.96574 0.00000 0.00003 0.00001 0.00004 1.96578 A2 2.17903 0.00000 -0.00002 -0.00001 -0.00004 2.17899 A3 2.13835 0.00000 -0.00001 0.00001 0.00000 2.13835 A4 1.95369 -0.00001 -0.00004 0.00000 -0.00004 1.95365 A5 2.19293 0.00000 0.00002 0.00000 0.00002 2.19295 A6 2.13654 0.00000 0.00002 0.00000 0.00002 2.13655 A7 1.89164 0.00000 0.00000 0.00001 0.00000 1.89164 A8 1.99791 0.00000 0.00002 0.00001 0.00002 1.99793 A9 1.85264 0.00000 -0.00006 -0.00001 -0.00007 1.85257 A10 2.00647 0.00000 0.00003 0.00002 0.00005 2.00652 A11 1.90234 0.00000 0.00002 -0.00001 0.00001 1.90235 A12 1.80293 0.00000 -0.00002 -0.00002 -0.00004 1.80289 A13 2.00907 0.00000 0.00002 0.00001 0.00002 2.00909 A14 2.07896 0.00000 0.00003 0.00002 0.00004 2.07900 A15 2.19475 -0.00001 -0.00004 -0.00002 -0.00006 2.19469 A16 2.02698 0.00000 -0.00001 0.00001 0.00000 2.02698 A17 2.18571 0.00000 0.00001 -0.00002 -0.00002 2.18570 A18 2.06980 0.00000 0.00000 0.00002 0.00001 2.06981 A19 1.94065 0.00000 -0.00002 0.00001 -0.00001 1.94064 A20 1.98309 0.00000 0.00001 -0.00002 -0.00001 1.98308 A21 1.79837 0.00000 0.00002 -0.00001 0.00001 1.79838 A22 1.97857 0.00000 0.00004 0.00000 0.00004 1.97861 A23 1.82084 0.00000 -0.00003 -0.00002 -0.00005 1.82080 A24 1.92648 0.00000 -0.00002 0.00004 0.00001 1.92649 A25 2.15404 0.00000 -0.00002 0.00000 -0.00002 2.15402 A26 2.15696 0.00000 -0.00001 0.00001 -0.00001 2.15695 A27 1.97218 0.00000 0.00004 -0.00001 0.00003 1.97221 A28 2.15427 0.00000 -0.00002 0.00000 -0.00002 2.15425 A29 2.15883 0.00000 -0.00001 0.00001 -0.00001 2.15883 A30 1.97006 0.00000 0.00004 -0.00001 0.00003 1.97009 A31 1.68750 0.00000 0.00000 0.00000 0.00000 1.68750 A32 1.86130 0.00000 0.00000 0.00000 0.00001 1.86130 A33 1.94742 0.00000 -0.00005 0.00000 -0.00005 1.94737 A34 2.04347 0.00000 0.00004 0.00001 0.00005 2.04352 D1 -0.10879 0.00000 0.00002 -0.00004 -0.00002 -0.10881 D2 3.02492 0.00000 0.00000 0.00000 0.00000 3.02491 D3 3.02033 0.00000 -0.00002 0.00001 -0.00001 3.02032 D4 -0.12916 0.00000 -0.00004 0.00005 0.00001 -0.12915 D5 -0.78908 0.00000 0.00000 0.00005 0.00005 -0.78903 D6 -3.04633 0.00000 -0.00004 0.00006 0.00002 -3.04631 D7 1.15234 0.00000 -0.00003 0.00003 0.00000 1.15234 D8 2.36466 0.00000 0.00004 0.00000 0.00004 2.36469 D9 0.10741 0.00000 0.00000 0.00001 0.00000 0.10742 D10 -1.97711 0.00000 0.00001 -0.00002 -0.00001 -1.97712 D11 0.00195 0.00000 0.00002 -0.00003 -0.00001 0.00194 D12 3.13570 0.00000 0.00002 -0.00002 0.00000 3.13570 D13 3.12989 0.00000 -0.00002 0.00002 0.00000 3.12989 D14 -0.01955 0.00000 -0.00002 0.00004 0.00001 -0.01954 D15 0.94712 0.00000 0.00000 0.00001 0.00001 0.94713 D16 -3.07096 0.00000 0.00006 0.00005 0.00011 -3.07085 D17 -1.09417 0.00000 0.00001 0.00003 0.00003 -1.09414 D18 -2.18688 0.00000 0.00002 -0.00002 -0.00001 -2.18689 D19 0.07823 0.00000 0.00007 0.00002 0.00009 0.07832 D20 2.05502 0.00000 0.00002 -0.00001 0.00001 2.05503 D21 3.13973 0.00000 0.00001 -0.00001 0.00000 3.13974 D22 -0.00107 0.00000 0.00002 -0.00002 0.00000 -0.00107 D23 -0.01053 0.00000 0.00000 0.00003 0.00002 -0.01050 D24 3.13185 0.00000 0.00000 0.00002 0.00002 3.13187 D25 -0.91314 0.00000 -0.00004 0.00001 -0.00003 -0.91316 D26 2.25724 0.00000 -0.00009 -0.00001 -0.00009 2.25715 D27 3.10969 0.00000 -0.00009 -0.00002 -0.00011 3.10958 D28 -0.00312 0.00000 -0.00013 -0.00004 -0.00017 -0.00329 D29 1.09592 0.00000 -0.00010 0.00000 -0.00010 1.09582 D30 -2.01689 0.00000 -0.00014 -0.00002 -0.00016 -2.01705 D31 1.10902 0.00000 0.00011 0.00002 0.00013 1.10915 D32 -0.92508 0.00000 0.00013 0.00003 0.00016 -0.92492 D33 -3.06632 0.00000 0.00009 0.00002 0.00011 -3.06621 D34 -0.00173 0.00000 0.00003 -0.00001 0.00002 -0.00170 D35 -3.10267 0.00000 0.00006 0.00003 0.00009 -3.10258 D36 3.10888 0.00000 0.00008 0.00002 0.00010 3.10897 D37 0.00793 0.00000 0.00011 0.00005 0.00016 0.00810 D38 0.88466 0.00000 -0.00003 -0.00002 -0.00005 0.88461 D39 -3.13889 0.00000 0.00000 -0.00004 -0.00004 -3.13893 D40 -1.04237 0.00000 -0.00003 -0.00001 -0.00004 -1.04241 D41 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D42 -0.03511 0.00000 -0.00003 -0.00008 -0.00011 -0.03521 D43 2.06141 0.00000 -0.00006 -0.00004 -0.00010 2.06131 D44 -1.02102 0.00000 0.00009 0.00002 0.00011 -1.02091 D45 -3.02697 0.00000 0.00015 0.00002 0.00016 -3.02680 D46 1.00771 0.00000 0.00007 0.00002 0.00008 1.00779 D47 -0.99824 0.00000 0.00012 0.00002 0.00014 -0.99810 D48 3.13888 0.00000 0.00008 0.00002 0.00011 3.13898 D49 1.13293 0.00000 0.00014 0.00002 0.00016 1.13309 D50 -0.06812 0.00000 -0.00012 -0.00003 -0.00015 -0.06828 D51 1.86719 0.00000 -0.00014 -0.00003 -0.00016 1.86703 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-3.656655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5067 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R7 R(3,7) 1.108 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(6,17) 1.881 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6286 -DE/DX = 0.0 ! ! A2 A(2,1,12) 124.849 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9382 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.6457 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.4145 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3828 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.4719 -DE/DX = 0.0 ! ! A9 A(2,3,18) 106.1486 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9623 -DE/DX = 0.0 ! ! A11 A(4,3,18) 108.996 -DE/DX = 0.0 ! ! A12 A(7,3,18) 103.3002 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1111 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.1157 -DE/DX = 0.0 ! ! A15 A(5,4,8) 125.7501 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1375 -DE/DX = 0.0 ! ! A17 A(4,5,9) 125.232 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.5909 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.191 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.6225 -DE/DX = 0.0 ! ! A21 A(1,6,17) 103.0387 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.364 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.3266 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.3792 -DE/DX = 0.0 ! ! A25 A(2,11,15) 123.4175 -DE/DX = 0.0 ! ! A26 A(2,11,16) 123.5848 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.9977 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.4307 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.692 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.876 -DE/DX = 0.0 ! ! A31 A(6,17,18) 96.6866 -DE/DX = 0.0 ! ! A32 A(6,17,19) 106.6444 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.579 -DE/DX = 0.0 ! ! A34 A(3,18,17) 117.0825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.233 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 173.3149 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 173.0519 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -7.4001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -45.2111 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -174.5416 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0242 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 135.4848 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 6.1543 -DE/DX = 0.0 ! ! D10 D(12,1,6,17) -113.2798 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) 0.112 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 179.6625 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 179.3293 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -1.1202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 54.2658 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -175.9528 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -62.6912 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) -125.2991 -DE/DX = 0.0 ! ! D19 D(11,2,3,7) 4.4824 -DE/DX = 0.0 ! ! D20 D(11,2,3,18) 117.7439 -DE/DX = 0.0 ! ! D21 D(1,2,11,15) 179.8935 -DE/DX = 0.0 ! ! D22 D(1,2,11,16) -0.0615 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -0.6032 -DE/DX = 0.0 ! ! D24 D(3,2,11,16) 179.4418 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.3189 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 129.3303 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 178.1721 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1787 -DE/DX = 0.0 ! ! D29 D(18,3,4,5) 62.7918 -DE/DX = 0.0 ! ! D30 D(18,3,4,8) -115.559 -DE/DX = 0.0 ! ! D31 D(2,3,18,17) 63.5422 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) -53.0032 -DE/DX = 0.0 ! ! D33 D(7,3,18,17) -175.6874 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.099 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -177.7702 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 178.1256 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 0.4545 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6875 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -179.8452 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -59.7234 -DE/DX = 0.0 ! ! D41 D(9,5,6,1) -131.4788 -DE/DX = 0.0 ! ! D42 D(9,5,6,10) -2.0115 -DE/DX = 0.0 ! ! D43 D(9,5,6,17) 118.1103 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -58.5003 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -173.4325 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 57.7375 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) -57.1947 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 179.8445 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) 64.9123 -DE/DX = 0.0 ! ! D50 D(6,17,18,3) -3.9032 -DE/DX = 0.0 ! ! D51 D(19,17,18,3) 106.982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118035 0.190526 -0.148889 2 6 0 0.367229 0.188934 -0.164314 3 6 0 0.935513 1.531754 -0.627846 4 6 0 0.348087 2.619988 0.234897 5 6 0 -0.992316 2.617953 0.321040 6 6 0 -1.699411 1.548501 -0.445704 7 1 0 2.039196 1.554876 -0.722783 8 1 0 1.009139 3.336153 0.700025 9 1 0 -1.584916 3.343469 0.866102 10 1 0 -2.798608 1.591069 -0.344880 11 6 0 1.146574 -0.834418 0.184936 12 6 0 -1.880146 -0.881550 0.084389 13 1 0 -1.479098 -1.864196 0.288344 14 1 0 -2.959621 -0.857977 0.096298 15 1 0 2.226998 -0.796438 0.158262 16 1 0 0.765509 -1.788364 0.523441 17 16 0 -1.193603 1.845259 -2.232898 18 8 0 0.480537 1.712858 -1.989031 19 8 0 -1.581554 3.211469 -2.554839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485345 0.000000 3 C 2.499070 1.530024 0.000000 4 C 2.863406 2.463687 1.507861 0.000000 5 C 2.475690 2.825608 2.407641 1.343170 0.000000 6 C 1.506716 2.489699 2.641265 2.409056 1.493856 7 H 3.486964 2.230058 1.108000 2.216182 3.377835 8 H 3.891079 3.326276 2.241543 1.079919 2.159922 9 H 3.345031 3.850158 3.444815 2.158320 1.083808 10 H 2.196419 3.467147 3.745296 3.361028 2.181887 11 C 2.508068 1.332893 2.510763 3.545841 4.063525 12 C 1.335881 2.501696 3.776142 4.153124 3.618116 13 H 2.131530 2.798065 4.266407 4.842455 4.508623 14 H 2.133287 3.497410 4.626799 4.801706 4.000361 15 H 3.501098 2.129261 2.776036 3.899761 4.695587 16 H 2.813499 2.131042 3.518174 4.437461 4.748320 17 S 2.662132 3.075492 2.684699 3.011150 2.675850 18 O 2.873856 2.380079 1.446590 2.405469 2.885294 19 O 3.889671 4.318342 3.587529 3.443253 2.995020 6 7 8 9 10 6 C 0.000000 7 H 3.748866 0.000000 8 H 3.441603 2.501669 0.000000 9 H 2.226174 4.342558 2.599376 0.000000 10 H 1.104632 4.852676 4.316952 2.451618 0.000000 11 C 3.765055 2.707296 4.204505 5.037833 4.661346 12 C 2.493754 4.684969 5.149368 4.306857 2.672394 13 H 3.497694 5.009074 5.779657 5.240685 3.752457 14 H 2.770024 5.610787 5.805710 4.487155 2.493670 15 H 4.613046 2.517972 4.342233 5.671909 5.586596 16 H 4.260251 3.788483 5.133343 5.654876 4.987733 17 S 1.880950 3.579911 3.959403 3.464327 2.491038 18 O 2.676013 2.014388 3.185204 3.882881 3.670267 19 O 2.688458 4.382985 4.161895 3.423488 2.998472 11 12 13 14 15 11 C 0.000000 12 C 3.028756 0.000000 13 H 2.822284 1.080755 0.000000 14 H 4.107219 1.079799 1.800363 0.000000 15 H 1.081421 4.108690 3.859038 5.187354 0.000000 16 H 1.081577 2.831001 2.258159 3.863246 1.803669 17 S 4.301514 3.643714 4.494244 3.981390 4.939303 18 O 3.414433 4.074659 4.671394 4.774147 3.735981 19 O 5.596271 4.879292 5.818639 5.048563 6.158676 16 17 18 19 16 H 0.000000 17 S 4.963743 0.000000 18 O 4.318829 1.696981 0.000000 19 O 6.323198 1.456255 2.611167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070690 0.939940 -0.169984 2 6 0 1.526394 -0.428256 0.185860 3 6 0 0.401766 -1.457388 0.055203 4 6 0 -0.171302 -1.361463 -1.336213 5 6 0 -0.541065 -0.127479 -1.716561 6 6 0 -0.334495 0.959950 -0.713349 7 1 0 0.676525 -2.481031 0.378203 8 1 0 -0.277149 -2.261149 -1.924080 9 1 0 -1.001909 0.122626 -2.665092 10 1 0 -0.656199 1.953906 -1.072193 11 6 0 2.759048 -0.761581 0.568040 12 6 0 1.799044 2.049890 -0.021356 13 1 0 2.803922 2.053834 0.376432 14 1 0 1.450643 3.035601 -0.291460 15 1 0 3.051558 -1.771514 0.820908 16 1 0 3.569990 -0.051627 0.658312 17 16 0 -1.369043 0.431205 0.765877 18 8 0 -0.612733 -1.068153 1.010144 19 8 0 -2.733912 0.270451 0.284243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650876 0.9800688 0.8638670 ********************************************************************** 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 -- -1.17486 -1.11399 -1.04104 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422821 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845602 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320828 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840580 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812526 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572698 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659565 Mulliken charges: 1 1 C 0.090294 2 C -0.047455 3 C 0.161618 4 C -0.269307 5 C -0.062025 6 C -0.422821 7 H 0.149290 8 H 0.169313 9 H 0.154398 10 H 0.181501 11 C -0.320828 12 C -0.384546 13 H 0.165135 14 H 0.161809 15 H 0.158992 16 H 0.159420 17 S 1.187474 18 O -0.572698 19 O -0.659565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090294 2 C -0.047455 3 C 0.310908 4 C -0.099993 5 C 0.092373 6 C -0.241320 11 C -0.002416 12 C -0.057602 17 S 1.187474 18 O -0.572698 19 O -0.659565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1134 Z= -0.5406 Tot= 3.8597 N-N= 3.512254662922D+02 E-N=-6.304206501798D+02 KE=-3.450290471417D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-1.1180353146,0.1905259286,-0.1488894102| C,0.3672289042,0.1889342574,-0.1643135876|C,0.9355126442,1.5317543605, -0.6278464665|C,0.3480874555,2.6199875925,0.2348970246|C,-0.992316167, 2.6179527652,0.3210403771|C,-1.6994110285,1.5485008157,-0.4457035329|H ,2.039196297,1.5548757482,-0.7227827593|H,1.0091387535,3.3361526186,0. 7000247859|H,-1.5849158381,3.3434690775,0.8661015739|H,-2.7986077234,1 .5910686501,-0.3448797781|C,1.1465737589,-0.8344175627,0.1849364227|C, -1.8801456302,-0.8815500329,0.0843893628|H,-1.4790977517,-1.8641962039 ,0.2883439885|H,-2.9596212345,-0.8579769963,0.0962982353|H,2.226997946 4,-0.7964375724,0.1582615344|H,0.7655094597,-1.7883641491,0.5234405127 |S,-1.1936025813,1.8452594639,-2.2328984879|O,0.4805372912,1.712858309 5,-1.9890307398|O,-1.5815535514,3.2114690294,-2.5548386257||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=8.240e-009|RMSF=7.295e-006 |Dipole=-0.0046914,-1.1936005,0.9387274|PG=C01 [X(C8H8O2S1)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:51:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1180353146,0.1905259286,-0.1488894102 C,0,0.3672289042,0.1889342574,-0.1643135876 C,0,0.9355126442,1.5317543605,-0.6278464665 C,0,0.3480874555,2.6199875925,0.2348970246 C,0,-0.992316167,2.6179527652,0.3210403771 C,0,-1.6994110285,1.5485008157,-0.4457035329 H,0,2.039196297,1.5548757482,-0.7227827593 H,0,1.0091387535,3.3361526186,0.7000247859 H,0,-1.5849158381,3.3434690775,0.8661015739 H,0,-2.7986077234,1.5910686501,-0.3448797781 C,0,1.1465737589,-0.8344175627,0.1849364227 C,0,-1.8801456302,-0.8815500329,0.0843893628 H,0,-1.4790977517,-1.8641962039,0.2883439885 H,0,-2.9596212345,-0.8579769963,0.0962982353 H,0,2.2269979464,-0.7964375724,0.1582615344 H,0,0.7655094597,-1.7883641491,0.5234405127 S,0,-1.1936025813,1.8452594639,-2.2328984879 O,0,0.4805372912,1.7128583095,-1.9890307398 O,0,-1.5815535514,3.2114690294,-2.5548386257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5067 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3359 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3329 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.4466 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0799 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.881 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6286 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 124.849 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.5185 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9382 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 125.6457 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.4145 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.3828 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.4719 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 106.1486 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9623 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 108.996 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 103.3002 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1111 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 119.1157 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 125.7501 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.1375 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 125.232 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.5909 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.191 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.6225 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 103.0387 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.364 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 104.3266 calculate D2E/DX2 analytically ! ! A24 A(10,6,17) 110.3792 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 123.4175 calculate D2E/DX2 analytically ! ! A26 A(2,11,16) 123.5848 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 112.9977 calculate D2E/DX2 analytically ! ! A28 A(1,12,13) 123.4307 calculate D2E/DX2 analytically ! ! A29 A(1,12,14) 123.692 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.876 calculate D2E/DX2 analytically ! ! A31 A(6,17,18) 96.6866 calculate D2E/DX2 analytically ! ! A32 A(6,17,19) 106.6444 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.579 calculate D2E/DX2 analytically ! ! A34 A(3,18,17) 117.0825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.233 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 173.3149 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 173.0519 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -7.4001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -45.2111 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -174.5416 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0242 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) 135.4848 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) 6.1543 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,17) -113.2798 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,13) 0.112 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,14) 179.6625 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,13) 179.3293 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,14) -1.1202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 54.2658 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -175.9528 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,18) -62.6912 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,4) -125.2991 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,7) 4.4824 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,18) 117.7439 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,15) 179.8935 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,16) -0.0615 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,15) -0.6032 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,16) 179.4418 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.3189 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 129.3303 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 178.1721 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1787 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,5) 62.7918 calculate D2E/DX2 analytically ! ! D30 D(18,3,4,8) -115.559 calculate D2E/DX2 analytically ! ! D31 D(2,3,18,17) 63.5422 calculate D2E/DX2 analytically ! ! D32 D(4,3,18,17) -53.0032 calculate D2E/DX2 analytically ! ! D33 D(7,3,18,17) -175.6874 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.099 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -177.7702 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 178.1256 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) 0.4545 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6875 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -179.8452 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,17) -59.7234 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,1) -131.4788 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,10) -2.0115 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,17) 118.1103 calculate D2E/DX2 analytically ! ! D44 D(1,6,17,18) -58.5003 calculate D2E/DX2 analytically ! ! D45 D(1,6,17,19) -173.4325 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,18) 57.7375 calculate D2E/DX2 analytically ! ! D47 D(5,6,17,19) -57.1947 calculate D2E/DX2 analytically ! ! D48 D(10,6,17,18) 179.8445 calculate D2E/DX2 analytically ! ! D49 D(10,6,17,19) 64.9123 calculate D2E/DX2 analytically ! ! D50 D(6,17,18,3) -3.9032 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,3) 106.982 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 -1.118035 0.190526 -0.148889 2 6 0 0.367229 0.188934 -0.164314 3 6 0 0.935513 1.531754 -0.627846 4 6 0 0.348087 2.619988 0.234897 5 6 0 -0.992316 2.617953 0.321040 6 6 0 -1.699411 1.548501 -0.445704 7 1 0 2.039196 1.554876 -0.722783 8 1 0 1.009139 3.336153 0.700025 9 1 0 -1.584916 3.343469 0.866102 10 1 0 -2.798608 1.591069 -0.344880 11 6 0 1.146574 -0.834418 0.184936 12 6 0 -1.880146 -0.881550 0.084389 13 1 0 -1.479098 -1.864196 0.288344 14 1 0 -2.959621 -0.857977 0.096298 15 1 0 2.226998 -0.796438 0.158262 16 1 0 0.765509 -1.788364 0.523441 17 16 0 -1.193603 1.845259 -2.232898 18 8 0 0.480537 1.712858 -1.989031 19 8 0 -1.581554 3.211469 -2.554839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485345 0.000000 3 C 2.499070 1.530024 0.000000 4 C 2.863406 2.463687 1.507861 0.000000 5 C 2.475690 2.825608 2.407641 1.343170 0.000000 6 C 1.506716 2.489699 2.641265 2.409056 1.493856 7 H 3.486964 2.230058 1.108000 2.216182 3.377835 8 H 3.891079 3.326276 2.241543 1.079919 2.159922 9 H 3.345031 3.850158 3.444815 2.158320 1.083808 10 H 2.196419 3.467147 3.745296 3.361028 2.181887 11 C 2.508068 1.332893 2.510763 3.545841 4.063525 12 C 1.335881 2.501696 3.776142 4.153124 3.618116 13 H 2.131530 2.798065 4.266407 4.842455 4.508623 14 H 2.133287 3.497410 4.626799 4.801706 4.000361 15 H 3.501098 2.129261 2.776036 3.899761 4.695587 16 H 2.813499 2.131042 3.518174 4.437461 4.748320 17 S 2.662132 3.075492 2.684699 3.011150 2.675850 18 O 2.873856 2.380079 1.446590 2.405469 2.885294 19 O 3.889671 4.318342 3.587529 3.443253 2.995020 6 7 8 9 10 6 C 0.000000 7 H 3.748866 0.000000 8 H 3.441603 2.501669 0.000000 9 H 2.226174 4.342558 2.599376 0.000000 10 H 1.104632 4.852676 4.316952 2.451618 0.000000 11 C 3.765055 2.707296 4.204505 5.037833 4.661346 12 C 2.493754 4.684969 5.149368 4.306857 2.672394 13 H 3.497694 5.009074 5.779657 5.240685 3.752457 14 H 2.770024 5.610787 5.805710 4.487155 2.493670 15 H 4.613046 2.517972 4.342233 5.671909 5.586596 16 H 4.260251 3.788483 5.133343 5.654876 4.987733 17 S 1.880950 3.579911 3.959403 3.464327 2.491038 18 O 2.676013 2.014388 3.185204 3.882881 3.670267 19 O 2.688458 4.382985 4.161895 3.423488 2.998472 11 12 13 14 15 11 C 0.000000 12 C 3.028756 0.000000 13 H 2.822284 1.080755 0.000000 14 H 4.107219 1.079799 1.800363 0.000000 15 H 1.081421 4.108690 3.859038 5.187354 0.000000 16 H 1.081577 2.831001 2.258159 3.863246 1.803669 17 S 4.301514 3.643714 4.494244 3.981390 4.939303 18 O 3.414433 4.074659 4.671394 4.774147 3.735981 19 O 5.596271 4.879292 5.818639 5.048563 6.158676 16 17 18 19 16 H 0.000000 17 S 4.963743 0.000000 18 O 4.318829 1.696981 0.000000 19 O 6.323198 1.456255 2.611167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070690 0.939940 -0.169984 2 6 0 1.526394 -0.428256 0.185860 3 6 0 0.401766 -1.457388 0.055203 4 6 0 -0.171302 -1.361463 -1.336213 5 6 0 -0.541065 -0.127479 -1.716561 6 6 0 -0.334495 0.959950 -0.713349 7 1 0 0.676525 -2.481031 0.378203 8 1 0 -0.277149 -2.261149 -1.924080 9 1 0 -1.001909 0.122626 -2.665092 10 1 0 -0.656199 1.953906 -1.072193 11 6 0 2.759048 -0.761581 0.568040 12 6 0 1.799044 2.049890 -0.021356 13 1 0 2.803922 2.053834 0.376432 14 1 0 1.450643 3.035601 -0.291460 15 1 0 3.051558 -1.771514 0.820908 16 1 0 3.569990 -0.051627 0.658312 17 16 0 -1.369043 0.431205 0.765877 18 8 0 -0.612733 -1.068153 1.010144 19 8 0 -2.733912 0.270451 0.284243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650876 0.9800688 0.8638670 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 351.2254662922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_Product_OptFreq_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) = -0.340880983981E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11399 -1.04104 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062024 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422821 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845602 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320828 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840580 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812526 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572698 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659565 Mulliken charges: 1 1 C 0.090294 2 C -0.047455 3 C 0.161618 4 C -0.269307 5 C -0.062024 6 C -0.422821 7 H 0.149290 8 H 0.169313 9 H 0.154398 10 H 0.181501 11 C -0.320828 12 C -0.384546 13 H 0.165135 14 H 0.161809 15 H 0.158992 16 H 0.159420 17 S 1.187474 18 O -0.572698 19 O -0.659565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090294 2 C -0.047455 3 C 0.310908 4 C -0.099993 5 C 0.092373 6 C -0.241320 11 C -0.002416 12 C -0.057602 17 S 1.187474 18 O -0.572698 19 O -0.659565 APT charges: 1 1 C 0.227681 2 C -0.057826 3 C 0.368092 4 C -0.387676 5 C 0.005135 6 C -0.587270 7 H 0.105457 8 H 0.204248 9 H 0.172484 10 H 0.174013 11 C -0.411215 12 C -0.514752 13 H 0.186285 14 H 0.210541 15 H 0.206533 16 H 0.174684 17 S 1.476234 18 O -0.777539 19 O -0.775096 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.227681 2 C -0.057826 3 C 0.473549 4 C -0.183427 5 C 0.177619 6 C -0.413257 11 C -0.029997 12 C -0.117926 17 S 1.476234 18 O -0.777539 19 O -0.775096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1134 Z= -0.5406 Tot= 3.8597 N-N= 3.512254662922D+02 E-N=-6.304206501864D+02 KE=-3.450290471238D+01 Exact polarizability: 118.139 -7.062 107.598 5.887 -8.026 57.164 Approx polarizability: 88.056 -8.805 85.176 7.794 -8.354 44.203 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 --- -0.8514 -0.4861 -0.1709 0.3526 0.6303 1.3336 Low frequencies --- 61.5012 114.7196 173.0791 Diagonal vibrational polarizability: 21.1052696 26.0394525 22.2830691 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 -- 61.5012 114.7196 173.0791 Red. masses -- 3.9451 6.6745 5.4269 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3073 3.4195 5.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.07 0.02 0.03 -0.01 0.02 0.09 2 6 -0.03 0.02 0.04 0.02 0.00 0.01 0.01 0.03 0.10 3 6 0.01 -0.01 -0.09 -0.03 0.06 0.05 0.03 0.00 0.10 4 6 0.02 0.06 -0.09 -0.09 0.13 0.07 0.20 0.00 0.03 5 6 -0.03 0.07 -0.02 -0.03 0.16 0.10 0.13 -0.01 0.06 6 6 -0.02 0.02 0.03 0.02 0.11 0.15 -0.02 -0.03 0.12 7 1 0.03 -0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 0.12 8 1 0.04 0.09 -0.14 -0.15 0.15 0.05 0.35 0.03 -0.03 9 1 -0.04 0.11 0.00 -0.03 0.21 0.12 0.20 0.01 0.03 10 1 -0.06 0.03 0.10 0.04 0.14 0.22 -0.06 -0.03 0.14 11 6 -0.10 0.06 0.30 0.02 -0.08 -0.06 0.10 0.02 -0.21 12 6 0.09 -0.01 -0.26 0.22 -0.05 -0.19 0.06 0.01 -0.18 13 1 0.13 -0.02 -0.36 0.28 -0.13 -0.36 0.11 0.03 -0.30 14 1 0.11 -0.03 -0.34 0.28 -0.03 -0.22 0.06 -0.02 -0.28 15 1 -0.13 0.07 0.38 -0.03 -0.10 -0.09 0.17 0.02 -0.30 16 1 -0.13 0.08 0.45 0.06 -0.12 -0.08 0.12 0.03 -0.37 17 16 0.03 -0.05 0.04 -0.11 -0.03 0.02 -0.10 -0.08 0.04 18 8 -0.02 -0.10 -0.09 0.06 0.10 0.13 -0.15 -0.12 -0.05 19 8 0.00 0.02 0.10 0.01 -0.31 -0.26 -0.10 0.25 -0.05 4 5 6 A A A Frequencies -- 217.0911 288.5172 300.3937 Red. masses -- 6.8218 8.0487 3.0533 Frc consts -- 0.1894 0.3947 0.1623 IR Inten -- 19.7608 10.7145 2.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.02 0.11 0.03 0.00 0.02 -0.01 2 6 -0.04 0.00 0.07 -0.18 0.08 0.10 -0.04 0.01 0.02 3 6 -0.07 0.04 0.06 -0.14 -0.01 0.09 -0.01 -0.01 0.03 4 6 0.18 0.04 -0.05 -0.07 0.00 0.06 -0.08 -0.02 0.05 5 6 0.23 0.03 -0.11 0.08 0.02 -0.02 -0.06 -0.02 0.03 6 6 0.00 0.02 -0.06 0.03 0.04 -0.03 0.03 0.03 -0.04 7 1 -0.13 0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 0.36 0.04 -0.10 -0.13 -0.01 0.10 -0.20 -0.04 0.10 9 1 0.47 0.04 -0.23 0.22 0.03 -0.08 -0.15 -0.06 0.07 10 1 0.05 0.02 -0.10 -0.08 0.01 -0.03 0.05 0.03 -0.06 11 6 -0.03 -0.10 -0.08 -0.16 -0.06 -0.11 0.04 0.25 -0.04 12 6 0.06 -0.03 -0.05 -0.12 0.19 -0.07 0.19 -0.11 0.08 13 1 0.06 -0.07 -0.04 -0.15 0.35 0.01 0.16 -0.34 0.16 14 1 0.13 -0.03 -0.12 -0.20 0.11 -0.26 0.41 -0.03 0.10 15 1 -0.09 -0.13 -0.13 -0.23 -0.10 -0.16 0.27 0.33 0.01 16 1 0.04 -0.17 -0.15 -0.06 -0.16 -0.22 -0.09 0.42 -0.16 17 16 -0.03 0.13 -0.05 0.20 0.03 0.06 0.02 0.01 -0.03 18 8 -0.13 0.05 -0.05 -0.23 -0.23 0.03 -0.12 -0.09 -0.07 19 8 -0.11 -0.29 0.34 0.29 -0.11 -0.15 0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 349.0463 362.3027 394.3656 Red. masses -- 3.9292 4.6299 2.7056 Frc consts -- 0.2820 0.3581 0.2479 IR Inten -- 8.4811 12.1417 5.3262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 0.11 0.16 -0.03 -0.06 0.11 -0.10 2 6 -0.11 -0.02 -0.05 0.02 0.13 -0.01 -0.06 0.12 -0.06 3 6 -0.10 -0.04 0.00 0.05 0.07 0.03 0.03 0.05 0.02 4 6 -0.06 0.02 -0.02 -0.17 -0.02 0.13 0.16 -0.03 -0.03 5 6 0.23 0.06 -0.16 0.05 0.00 0.00 -0.07 -0.08 0.02 6 6 -0.04 0.00 -0.05 0.11 0.04 -0.08 -0.08 0.01 -0.04 7 1 -0.09 -0.05 -0.06 0.20 0.10 0.00 0.09 0.08 0.08 8 1 -0.05 0.02 -0.03 -0.51 -0.10 0.30 0.42 -0.02 -0.08 9 1 0.63 0.12 -0.34 0.04 -0.04 -0.01 -0.18 -0.16 0.06 10 1 -0.14 -0.01 0.04 0.05 0.03 -0.05 -0.18 -0.04 -0.08 11 6 -0.09 0.12 -0.03 -0.05 -0.11 0.00 -0.13 -0.07 -0.02 12 6 0.04 -0.08 0.02 0.11 0.16 0.02 0.12 -0.03 0.07 13 1 0.04 -0.22 0.03 0.08 0.15 0.10 0.11 -0.33 0.13 14 1 0.16 -0.03 0.05 0.14 0.17 0.01 0.37 0.09 0.20 15 1 0.03 0.17 0.01 -0.29 -0.20 -0.01 -0.37 -0.13 0.05 16 1 -0.18 0.23 -0.05 0.12 -0.32 0.04 0.03 -0.26 -0.04 17 16 0.01 -0.09 0.03 -0.02 -0.14 -0.11 0.00 -0.02 0.05 18 8 0.12 0.04 0.20 0.00 -0.07 0.02 0.02 0.01 0.01 19 8 0.00 0.08 0.00 -0.12 0.04 0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.6970 470.3654 529.7181 Red. masses -- 3.3168 3.8515 3.1602 Frc consts -- 0.3882 0.5021 0.5225 IR Inten -- 15.1753 4.3013 20.8870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 -0.03 0.02 0.05 2 6 -0.08 0.03 0.21 0.05 -0.04 0.05 -0.07 -0.04 -0.13 3 6 0.03 -0.02 -0.02 -0.02 0.04 0.14 0.00 -0.14 0.04 4 6 0.02 0.04 -0.02 0.09 0.22 0.07 0.05 -0.02 0.05 5 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 0.03 0.01 0.18 6 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 -0.05 0.09 0.12 7 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 0.05 -0.12 0.04 8 1 0.06 0.05 -0.04 0.32 0.22 0.01 0.16 0.07 -0.12 9 1 -0.28 -0.06 0.05 -0.21 0.01 -0.03 0.05 0.03 0.17 10 1 0.02 0.04 -0.09 0.01 0.14 0.06 -0.01 0.08 0.05 11 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 -0.10 0.02 -0.01 12 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 -0.01 0.02 -0.01 13 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 0.21 -0.04 -0.58 14 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 -0.23 0.08 0.51 15 1 0.08 -0.12 -0.53 -0.02 0.06 0.48 -0.09 0.04 0.06 16 1 -0.06 -0.01 0.21 0.18 -0.08 -0.47 -0.15 0.06 0.02 17 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 0.05 0.03 -0.14 18 8 0.12 0.03 0.04 -0.05 -0.08 0.13 0.06 -0.05 0.03 19 8 0.02 0.03 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9959 609.5888 615.3903 Red. masses -- 2.6954 2.2210 1.6004 Frc consts -- 0.4980 0.4863 0.3571 IR Inten -- 8.0579 10.7167 7.2877 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 -0.03 -0.05 -0.02 -0.03 -0.01 0.02 0.10 2 6 -0.10 -0.06 -0.01 -0.04 -0.02 -0.01 -0.03 0.02 0.10 3 6 -0.11 -0.07 -0.03 0.07 -0.09 0.00 -0.03 0.04 -0.03 4 6 0.07 -0.03 -0.10 0.00 -0.02 0.07 -0.03 -0.03 -0.06 5 6 -0.06 -0.02 0.07 0.09 0.03 0.12 -0.02 -0.02 -0.04 6 6 0.15 -0.02 0.01 -0.03 0.12 0.01 0.01 -0.06 0.01 7 1 -0.19 -0.08 0.00 0.00 -0.07 0.11 -0.07 0.03 -0.02 8 1 0.32 0.04 -0.26 -0.22 0.02 0.06 -0.06 -0.05 -0.01 9 1 -0.27 0.02 0.17 0.12 -0.02 0.08 -0.09 0.02 0.00 10 1 0.17 -0.01 0.02 -0.05 0.10 0.01 0.02 -0.06 0.00 11 6 -0.08 0.05 -0.03 -0.04 -0.01 -0.01 0.00 0.01 -0.01 12 6 0.05 0.11 0.01 -0.05 -0.04 -0.01 0.02 0.01 0.00 13 1 -0.10 0.37 0.36 -0.23 0.00 0.44 0.17 -0.03 -0.39 14 1 0.00 0.01 -0.34 0.13 -0.09 -0.45 -0.11 0.05 0.29 15 1 0.08 0.13 0.07 -0.15 0.06 0.38 -0.11 0.10 0.48 16 1 -0.18 0.19 -0.17 0.05 -0.07 -0.40 0.15 -0.08 -0.60 17 16 -0.01 -0.04 -0.01 0.01 -0.03 0.01 0.02 -0.04 0.00 18 8 0.00 0.06 0.08 0.03 0.10 -0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4627 699.5141 752.7886 Red. masses -- 2.6774 3.4270 4.6449 Frc consts -- 0.6250 0.9880 1.5508 IR Inten -- 58.2884 41.8874 4.2488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.01 0.02 0.02 -0.12 0.04 0.34 2 6 0.01 0.03 0.01 0.09 0.03 -0.11 0.11 -0.07 -0.35 3 6 0.03 -0.02 -0.04 -0.08 0.11 0.03 -0.02 0.03 0.02 4 6 -0.04 -0.03 -0.06 -0.06 -0.02 -0.02 0.05 0.03 0.02 5 6 0.00 -0.02 -0.02 -0.04 -0.02 0.01 0.00 0.00 -0.05 6 6 -0.04 -0.06 0.08 -0.13 -0.15 0.23 0.06 0.07 -0.15 7 1 0.20 -0.04 -0.24 -0.10 0.14 0.12 -0.05 0.05 0.11 8 1 -0.02 -0.02 -0.07 0.27 -0.02 -0.08 0.09 0.00 0.06 9 1 0.11 0.09 -0.04 0.31 0.21 -0.08 -0.31 -0.19 0.05 10 1 -0.02 -0.06 0.02 -0.25 -0.12 0.34 0.19 0.05 -0.26 11 6 0.01 0.00 0.00 0.05 0.01 0.02 0.02 0.00 0.03 12 6 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 13 1 -0.10 0.02 0.32 -0.12 -0.04 0.37 0.03 0.07 -0.06 14 1 0.19 -0.02 -0.32 0.24 -0.02 -0.33 0.10 -0.07 -0.41 15 1 -0.17 0.06 0.47 -0.03 -0.01 0.05 -0.09 0.07 0.45 16 1 0.17 -0.13 -0.46 0.08 -0.04 0.14 0.02 0.00 0.01 17 16 -0.04 0.12 -0.02 0.08 -0.04 -0.10 -0.01 -0.02 0.03 18 8 0.12 -0.19 0.07 -0.09 0.09 0.00 -0.08 -0.03 0.07 19 8 -0.05 0.01 -0.02 0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6525 841.1187 860.3322 Red. masses -- 2.2643 3.9850 1.9120 Frc consts -- 0.8963 1.6611 0.8338 IR Inten -- 11.3792 4.8999 7.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 0.07 0.04 0.06 0.02 -0.10 0.03 2 6 0.07 -0.04 0.06 -0.06 -0.07 -0.04 -0.03 0.08 -0.01 3 6 -0.08 -0.08 -0.02 0.08 -0.13 0.11 0.01 0.13 -0.01 4 6 -0.11 -0.07 -0.01 -0.03 0.16 0.21 -0.08 -0.03 0.03 5 6 -0.06 -0.03 0.07 -0.15 0.00 -0.19 -0.04 -0.02 0.06 6 6 -0.06 0.13 -0.10 -0.04 -0.13 0.01 0.09 0.03 -0.02 7 1 -0.14 -0.10 -0.04 0.03 -0.15 0.08 0.22 0.17 -0.02 8 1 0.51 0.09 -0.37 0.43 0.12 0.16 0.51 0.01 -0.13 9 1 0.48 -0.01 -0.20 0.31 -0.09 -0.41 0.39 0.10 -0.11 10 1 -0.07 0.07 -0.23 -0.04 -0.11 0.09 0.34 0.06 -0.12 11 6 0.12 -0.04 0.04 -0.09 -0.03 -0.02 -0.06 0.06 -0.03 12 6 0.02 0.08 0.00 0.09 0.08 0.03 -0.01 -0.11 0.01 13 1 0.04 -0.05 -0.02 0.10 0.27 -0.03 -0.01 0.15 -0.05 14 1 0.16 0.15 0.08 -0.03 0.03 -0.04 -0.30 -0.22 -0.07 15 1 0.21 -0.01 0.07 0.11 0.06 0.05 -0.27 -0.02 -0.07 16 1 0.13 -0.03 -0.01 -0.24 0.17 -0.07 0.05 -0.08 0.02 17 16 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.08 0.01 -0.15 0.03 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1164 947.8010 965.3799 Red. masses -- 1.7853 1.5816 1.5879 Frc consts -- 0.9100 0.8371 0.8719 IR Inten -- 7.6586 4.3820 1.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 2 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 -0.02 -0.01 4 6 0.04 -0.03 -0.02 0.05 -0.01 -0.04 0.12 0.03 -0.05 5 6 -0.01 -0.04 0.03 -0.04 -0.02 -0.01 -0.14 -0.01 0.06 6 6 -0.07 0.07 0.00 -0.11 0.06 -0.02 0.06 -0.03 -0.01 7 1 0.13 0.16 -0.07 -0.08 -0.06 0.02 -0.02 -0.02 0.01 8 1 -0.10 -0.16 0.21 -0.30 -0.04 0.06 -0.49 -0.03 0.16 9 1 0.16 -0.06 -0.06 0.14 -0.09 -0.12 0.64 0.18 -0.26 10 1 -0.13 0.03 -0.03 -0.25 0.02 0.04 0.26 0.00 -0.12 11 6 -0.04 -0.13 0.01 0.03 0.06 0.00 -0.01 0.01 -0.01 12 6 0.04 -0.01 0.02 0.12 -0.05 0.05 -0.04 0.03 -0.02 13 1 0.03 0.19 0.00 0.10 0.57 -0.03 -0.03 -0.22 0.01 14 1 -0.13 -0.07 -0.05 -0.42 -0.24 -0.13 0.17 0.10 0.06 15 1 0.55 0.12 0.12 -0.24 -0.06 -0.06 -0.04 0.00 0.01 16 1 -0.42 0.40 -0.18 0.20 -0.18 0.08 0.00 -0.01 0.01 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.02 -0.02 0.00 -0.02 0.01 0.03 -0.03 0.01 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2690 1030.3158 1041.7828 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1896 0.8504 0.8677 IR Inten -- 105.0043 35.1463 108.4798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.02 -0.01 -0.05 0.00 0.00 -0.01 2 6 -0.01 0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 3 6 0.29 -0.11 -0.15 0.01 0.00 0.00 0.02 -0.01 0.01 4 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 5 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.02 -0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 7 1 0.52 0.07 0.03 0.02 0.00 0.00 0.06 0.03 0.11 8 1 0.13 0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 -0.04 9 1 0.09 0.07 -0.03 0.02 0.00 -0.01 0.01 0.04 -0.01 10 1 -0.17 -0.07 0.10 -0.06 0.02 0.10 -0.03 0.02 0.08 11 6 -0.03 -0.07 -0.02 0.01 -0.01 -0.05 -0.04 0.02 0.15 12 6 0.03 -0.03 -0.01 -0.06 0.02 0.15 -0.02 0.00 0.04 13 1 -0.01 0.11 0.05 0.24 -0.09 -0.61 0.07 -0.03 -0.19 14 1 -0.14 -0.06 0.06 0.24 -0.08 -0.60 0.07 -0.03 -0.19 15 1 0.18 0.06 0.15 -0.05 0.04 0.20 0.19 -0.10 -0.62 16 1 -0.20 0.16 -0.04 -0.06 0.04 0.20 0.15 -0.10 -0.63 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4256 1076.8181 1086.2784 Red. masses -- 1.7459 4.2075 1.6149 Frc consts -- 1.1765 2.8745 1.1227 IR Inten -- 36.4444 179.5279 54.6491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 -0.02 0.03 2 6 0.00 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 3 6 0.03 -0.05 0.14 0.00 0.04 -0.06 0.01 0.01 -0.07 4 6 -0.03 -0.07 -0.13 0.01 -0.03 0.03 0.02 -0.03 0.03 5 6 -0.05 0.00 -0.09 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 6 6 0.03 0.08 0.00 0.06 0.07 -0.02 0.06 0.05 -0.02 7 1 0.24 0.19 0.70 -0.15 -0.01 -0.05 0.00 -0.06 -0.26 8 1 -0.03 -0.11 -0.05 0.17 -0.18 0.22 0.14 -0.15 0.19 9 1 -0.05 0.33 0.00 0.09 -0.20 -0.11 0.07 -0.27 -0.12 10 1 0.04 0.21 0.37 -0.23 0.21 0.65 -0.27 0.21 0.75 11 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 13 1 -0.03 -0.01 0.05 -0.05 -0.19 0.05 -0.03 -0.10 0.04 14 1 -0.02 0.01 0.06 0.10 0.08 0.10 0.05 0.05 0.08 15 1 0.05 0.03 0.10 -0.13 -0.02 -0.01 -0.09 -0.02 -0.02 16 1 -0.07 0.05 0.10 0.06 -0.05 0.02 0.05 -0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 0.02 0.05 -0.06 0.01 -0.02 18 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 -0.04 -0.11 0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.4142 1146.6065 1192.4377 Red. masses -- 1.7668 1.1695 1.2258 Frc consts -- 1.2951 0.9059 1.0269 IR Inten -- 89.0646 1.9911 3.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 2 6 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.01 -0.04 -0.01 3 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 4 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 5 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 7 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.36 8 1 0.20 -0.28 0.32 0.25 -0.29 0.39 -0.01 -0.06 0.09 9 1 -0.11 -0.08 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 10 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.22 -0.10 -0.12 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 13 1 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 14 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 15 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 0.04 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3066 1229.9938 1262.9571 Red. masses -- 1.9582 2.0933 1.8208 Frc consts -- 1.6567 1.8659 1.7111 IR Inten -- 21.0681 8.1427 42.6056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 2 6 0.07 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 3 6 -0.09 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 4 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 5 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 6 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 7 1 0.04 -0.22 -0.57 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 8 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 9 1 -0.01 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.53 -0.22 10 1 0.41 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 11 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 12 6 0.02 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 13 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 -0.29 0.04 14 1 -0.20 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 15 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 16 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 17 16 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.01 19 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2852 1313.6471 1330.6844 Red. masses -- 2.1602 2.4587 1.2074 Frc consts -- 2.1884 2.4999 1.2597 IR Inten -- 13.9964 7.3219 18.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.04 0.15 -0.10 0.07 -0.07 -0.01 -0.02 2 6 -0.03 -0.07 0.00 0.08 0.17 -0.01 0.03 -0.01 0.01 3 6 0.05 0.00 0.08 -0.01 -0.08 0.04 -0.02 -0.01 -0.01 4 6 -0.07 0.03 -0.16 -0.04 0.01 -0.09 0.01 0.00 0.01 5 6 0.02 0.13 0.11 0.02 0.09 0.08 -0.01 -0.01 -0.02 6 6 0.03 -0.10 -0.02 -0.10 -0.04 -0.09 0.05 0.02 0.04 7 1 0.10 0.00 0.00 -0.12 -0.11 -0.05 0.07 0.03 0.03 8 1 0.20 -0.29 0.35 0.15 -0.26 0.32 -0.01 0.02 -0.02 9 1 0.07 -0.63 -0.14 0.00 -0.13 0.00 0.00 -0.04 -0.02 10 1 0.15 0.00 0.06 -0.12 -0.03 -0.02 -0.07 -0.05 -0.06 11 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.04 -0.01 0.01 12 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.00 13 1 0.02 0.29 -0.04 0.00 -0.26 0.03 -0.01 0.57 -0.08 14 1 0.09 0.04 0.04 0.01 0.00 0.00 0.46 0.17 0.16 15 1 0.16 0.05 0.03 -0.35 -0.13 -0.07 -0.39 -0.16 -0.08 16 1 0.16 -0.20 0.09 -0.39 0.47 -0.18 -0.24 0.33 -0.12 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2130 1734.2899 1790.7937 Red. masses -- 1.4357 8.5855 9.7849 Frc consts -- 1.5421 15.2145 18.4884 IR Inten -- 48.4771 12.5735 9.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.04 0.00 -0.02 0.00 0.37 0.53 0.08 2 6 -0.01 0.11 -0.02 0.01 0.01 0.00 -0.24 0.00 -0.07 3 6 0.01 -0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.17 0.52 -0.21 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.15 -0.55 0.12 -0.01 -0.02 0.00 6 6 -0.01 0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.02 -0.02 7 1 -0.15 -0.06 -0.04 0.07 0.09 0.19 -0.02 -0.03 0.01 8 1 0.00 -0.01 0.00 0.05 0.22 0.22 0.00 0.01 0.01 9 1 -0.01 0.04 0.01 0.11 -0.02 0.30 0.00 0.02 0.00 10 1 -0.16 -0.06 -0.07 0.07 0.08 0.22 0.10 0.04 0.05 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 0.20 -0.05 0.06 12 6 -0.05 -0.04 -0.01 0.00 0.01 0.00 -0.29 -0.43 -0.06 13 1 -0.02 0.37 -0.06 0.00 -0.01 0.00 -0.26 0.01 -0.10 14 1 0.47 0.17 0.16 0.00 0.01 0.00 0.10 -0.25 0.08 15 1 0.51 0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 0.02 16 1 0.22 -0.34 0.12 0.00 0.00 0.00 0.08 0.08 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9905 2706.3455 2719.9746 Red. masses -- 9.9165 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6666 IR Inten -- 0.7785 56.4772 41.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 7 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 8 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 9 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 10 1 0.03 0.05 0.01 -0.01 0.04 -0.02 -0.28 0.85 -0.30 11 6 -0.48 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 13 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.17 0.01 0.07 14 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.21 0.05 15 1 -0.09 0.26 -0.07 0.03 -0.08 0.02 0.01 -0.02 0.01 16 1 -0.21 -0.19 -0.03 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7954 2728.9400 2756.4511 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8032 IR Inten -- 86.2222 70.7376 107.4571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 6 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 7 1 -0.02 0.09 -0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.34 -0.22 9 1 0.01 0.00 0.01 -0.02 0.01 -0.04 0.38 -0.22 0.79 10 1 -0.03 0.09 -0.03 0.08 -0.25 0.09 0.03 -0.09 0.03 11 6 -0.03 -0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 -0.06 0.04 -0.03 0.00 0.00 0.00 13 1 -0.13 -0.01 -0.05 0.64 0.05 0.25 0.02 0.00 0.01 14 1 -0.03 0.11 -0.03 0.17 -0.59 0.14 0.00 0.01 0.00 15 1 -0.22 0.61 -0.16 -0.05 0.13 -0.04 0.00 -0.01 0.00 16 1 0.55 0.43 0.07 0.11 0.08 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3823 2781.2632 2789.7530 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8987 4.8099 4.8371 IR Inten -- 153.5566 176.5327 145.0794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 8 1 0.08 0.76 0.49 0.01 0.06 0.04 -0.01 -0.06 -0.04 9 1 0.16 -0.09 0.34 0.01 -0.01 0.02 -0.02 0.01 -0.05 10 1 0.02 -0.06 0.02 0.00 0.01 0.00 -0.01 0.04 -0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.03 0.01 -0.01 12 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 13 1 0.03 0.00 0.01 0.29 0.00 0.12 0.56 0.00 0.22 14 1 -0.01 0.03 -0.01 -0.11 0.32 -0.09 -0.21 0.58 -0.16 15 1 0.02 -0.07 0.02 -0.17 0.59 -0.15 0.09 -0.31 0.08 16 1 0.06 0.05 0.01 -0.45 -0.39 -0.05 0.25 0.21 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.871601841.443472089.14243 X 0.99940 0.01032 0.03311 Y -0.01007 0.99992 -0.00783 Z -0.03319 0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66509 0.98007 0.86387 Zero-point vibrational energy 353085.9 (Joules/Mol) 84.38955 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.49 165.06 249.02 312.35 415.11 (Kelvin) 432.20 502.20 521.27 567.40 641.26 676.75 762.15 805.71 877.06 885.41 905.66 1006.44 1083.09 1179.30 1210.18 1237.82 1338.23 1363.67 1388.96 1478.01 1482.39 1498.89 1538.66 1549.30 1562.91 1604.83 1649.71 1715.65 1724.09 1769.68 1817.11 1886.64 1890.04 1914.56 1942.65 2495.25 2576.55 2596.98 3893.82 3913.43 3918.93 3926.33 3965.91 3990.27 4001.61 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.318 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138895D-45 -45.857313 -105.590364 Total V=0 0.100135D+17 16.000587 36.842713 Vib (Bot) 0.221960D-59 -59.653725 -137.357778 Vib (Bot) 1 0.335711D+01 0.525966 1.211080 Vib (Bot) 2 0.178350D+01 0.251273 0.578577 Vib (Bot) 3 0.116318D+01 0.065646 0.151157 Vib (Bot) 4 0.912260D+00 -0.039881 -0.091830 Vib (Bot) 5 0.663349D+00 -0.178258 -0.410454 Vib (Bot) 6 0.632951D+00 -0.198630 -0.457362 Vib (Bot) 7 0.528909D+00 -0.276619 -0.636939 Vib (Bot) 8 0.505127D+00 -0.296599 -0.682944 Vib (Bot) 9 0.453813D+00 -0.343123 -0.790069 Vib (Bot) 10 0.386102D+00 -0.413297 -0.951653 Vib (Bot) 11 0.358492D+00 -0.445520 -1.025849 Vib (Bot) 12 0.301993D+00 -0.520004 -1.197352 Vib (Bot) 13 0.277543D+00 -0.556669 -1.281778 Vib (Bot) 14 0.242533D+00 -0.615229 -1.416618 Vib (Bot) 15 0.238794D+00 -0.621976 -1.432153 Vib (V=0) 0.160020D+03 2.204174 5.075298 Vib (V=0) 1 0.389414D+01 0.590412 1.359473 Vib (V=0) 2 0.235226D+01 0.371485 0.855376 Vib (V=0) 3 0.176609D+01 0.247013 0.568768 Vib (V=0) 4 0.154030D+01 0.187605 0.431975 Vib (V=0) 5 0.133068D+01 0.124074 0.285691 Vib (V=0) 6 0.130661D+01 0.116148 0.267440 Vib (V=0) 7 0.122784D+01 0.089140 0.205253 Vib (V=0) 8 0.121074D+01 0.083051 0.191233 Vib (V=0) 9 0.117524D+01 0.070126 0.161471 Vib (V=0) 10 0.113172D+01 0.053740 0.123742 Vib (V=0) 11 0.111524D+01 0.047367 0.109067 Vib (V=0) 12 0.108412D+01 0.035079 0.080771 Vib (V=0) 13 0.107187D+01 0.030140 0.069401 Vib (V=0) 14 0.105572D+01 0.023548 0.054221 Vib (V=0) 15 0.105410D+01 0.022880 0.052684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730968D+06 5.863899 13.502125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007637 0.000006748 -0.000002959 2 6 0.000004655 -0.000010754 0.000002182 3 6 -0.000000671 0.000021710 0.000023053 4 6 0.000005423 -0.000014618 -0.000016596 5 6 0.000003111 -0.000003242 0.000001398 6 6 -0.000001535 0.000001517 -0.000008829 7 1 0.000003109 -0.000000175 -0.000005163 8 1 -0.000002972 0.000000822 0.000006466 9 1 0.000001097 0.000004997 -0.000002629 10 1 -0.000001984 -0.000003107 0.000001910 11 6 0.000002185 -0.000004531 0.000001111 12 6 -0.000000865 0.000000292 0.000001095 13 1 0.000001256 -0.000000001 -0.000000236 14 1 0.000002172 0.000000347 -0.000000302 15 1 0.000000400 0.000000961 -0.000000077 16 1 -0.000000331 0.000000084 -0.000000218 17 16 0.000011497 -0.000008993 0.000011176 18 8 -0.000021919 0.000001414 -0.000010201 19 8 0.000003008 0.000006530 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023053 RMS 0.000007295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015227 RMS 0.000003310 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10555 Eigenvalues --- 0.10639 0.10684 0.13683 0.14405 0.14870 Eigenvalues --- 0.15878 0.16367 0.19897 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32660 0.34456 Eigenvalues --- 0.36094 0.43422 0.48660 0.64704 0.77176 Eigenvalues --- 0.78155 Angle between quadratic step and forces= 61.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007242 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80690 0.00001 0.00000 0.00002 0.00002 2.80692 R2 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R3 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R4 2.89133 0.00001 0.00000 0.00002 0.00002 2.89135 R5 2.51880 0.00000 0.00000 0.00000 0.00000 2.51880 R6 2.84945 -0.00002 0.00000 -0.00008 -0.00008 2.84936 R7 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 R8 2.73366 0.00001 0.00000 0.00007 0.00007 2.73373 R9 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R10 2.04075 0.00000 0.00000 0.00001 0.00001 2.04077 R11 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 R12 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R13 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 R14 3.55448 -0.00001 0.00000 -0.00004 -0.00004 3.55444 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R19 3.20683 -0.00002 0.00000 -0.00011 -0.00011 3.20672 R20 2.75192 0.00001 0.00000 0.00002 0.00002 2.75194 A1 1.96574 0.00000 0.00000 0.00005 0.00005 1.96579 A2 2.17903 0.00000 0.00000 -0.00005 -0.00005 2.17898 A3 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A4 1.95369 -0.00001 0.00000 -0.00004 -0.00004 1.95365 A5 2.19293 0.00000 0.00000 0.00003 0.00003 2.19296 A6 2.13654 0.00000 0.00000 0.00002 0.00002 2.13655 A7 1.89164 0.00000 0.00000 0.00001 0.00001 1.89165 A8 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A9 1.85264 0.00000 0.00000 -0.00008 -0.00008 1.85256 A10 2.00647 0.00000 0.00000 0.00007 0.00007 2.00654 A11 1.90234 0.00000 0.00000 0.00001 0.00001 1.90235 A12 1.80293 0.00000 0.00000 -0.00006 -0.00006 1.80287 A13 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A14 2.07896 0.00000 0.00000 0.00006 0.00006 2.07902 A15 2.19475 -0.00001 0.00000 -0.00008 -0.00008 2.19467 A16 2.02698 0.00000 0.00000 0.00000 0.00000 2.02699 A17 2.18571 0.00000 0.00000 -0.00003 -0.00003 2.18568 A18 2.06980 0.00000 0.00000 0.00002 0.00002 2.06983 A19 1.94065 0.00000 0.00000 -0.00001 -0.00001 1.94064 A20 1.98309 0.00000 0.00000 -0.00004 -0.00004 1.98305 A21 1.79837 0.00000 0.00000 0.00002 0.00002 1.79838 A22 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A23 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A24 1.92648 0.00000 0.00000 0.00006 0.00006 1.92654 A25 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A26 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97218 0.00000 0.00000 0.00001 0.00001 1.97219 A28 2.15427 0.00000 0.00000 -0.00001 -0.00001 2.15426 A29 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.68750 0.00000 0.00000 -0.00001 -0.00001 1.68749 A32 1.86130 0.00000 0.00000 0.00001 0.00001 1.86131 A33 1.94742 0.00000 0.00000 -0.00005 -0.00005 1.94737 A34 2.04347 0.00000 0.00000 0.00006 0.00006 2.04353 D1 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D2 3.02492 0.00000 0.00000 0.00002 0.00002 3.02493 D3 3.02033 0.00000 0.00000 0.00002 0.00002 3.02035 D4 -0.12916 0.00000 0.00000 0.00004 0.00004 -0.12912 D5 -0.78908 0.00000 0.00000 0.00004 0.00004 -0.78904 D6 -3.04633 0.00000 0.00000 0.00005 0.00005 -3.04627 D7 1.15234 0.00000 0.00000 -0.00001 -0.00001 1.15234 D8 2.36466 0.00000 0.00000 0.00002 0.00002 2.36468 D9 0.10741 0.00000 0.00000 0.00004 0.00004 0.10745 D10 -1.97711 0.00000 0.00000 -0.00002 -0.00002 -1.97713 D11 0.00195 0.00000 0.00000 -0.00002 -0.00002 0.00194 D12 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D13 3.12989 0.00000 0.00000 0.00001 0.00001 3.12989 D14 -0.01955 0.00000 0.00000 0.00002 0.00002 -0.01953 D15 0.94712 0.00000 0.00000 0.00000 0.00000 0.94712 D16 -3.07096 0.00000 0.00000 0.00013 0.00013 -3.07082 D17 -1.09417 0.00000 0.00000 0.00003 0.00003 -1.09414 D18 -2.18688 0.00000 0.00000 -0.00002 -0.00002 -2.18690 D19 0.07823 0.00000 0.00000 0.00012 0.00012 0.07835 D20 2.05502 0.00000 0.00000 0.00001 0.00001 2.05503 D21 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D22 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D23 -0.01053 0.00000 0.00000 0.00003 0.00003 -0.01050 D24 3.13185 0.00000 0.00000 0.00002 0.00002 3.13187 D25 -0.91314 0.00000 0.00000 -0.00005 -0.00005 -0.91319 D26 2.25724 0.00000 0.00000 -0.00012 -0.00012 2.25712 D27 3.10969 0.00000 0.00000 -0.00016 -0.00016 3.10953 D28 -0.00312 0.00000 0.00000 -0.00023 -0.00023 -0.00335 D29 1.09592 0.00000 0.00000 -0.00013 -0.00013 1.09579 D30 -2.01689 0.00000 0.00000 -0.00021 -0.00021 -2.01709 D31 1.10902 0.00000 0.00000 0.00014 0.00014 1.10916 D32 -0.92508 0.00000 0.00000 0.00016 0.00016 -0.92492 D33 -3.06632 0.00000 0.00000 0.00011 0.00011 -3.06622 D34 -0.00173 0.00000 0.00000 0.00006 0.00006 -0.00167 D35 -3.10267 0.00000 0.00000 0.00015 0.00015 -3.10252 D36 3.10888 0.00000 0.00000 0.00014 0.00014 3.10901 D37 0.00793 0.00000 0.00000 0.00023 0.00023 0.00817 D38 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D39 -3.13889 0.00000 0.00000 -0.00012 -0.00012 -3.13901 D40 -1.04237 0.00000 0.00000 -0.00007 -0.00007 -1.04244 D41 -2.29474 0.00000 0.00000 -0.00017 -0.00017 -2.29490 D42 -0.03511 0.00000 0.00000 -0.00021 -0.00021 -0.03532 D43 2.06141 0.00000 0.00000 -0.00016 -0.00016 2.06125 D44 -1.02102 0.00000 0.00000 0.00011 0.00011 -1.02091 D45 -3.02697 0.00000 0.00000 0.00017 0.00017 -3.02680 D46 1.00771 0.00000 0.00000 0.00009 0.00009 1.00780 D47 -0.99824 0.00000 0.00000 0.00015 0.00015 -0.99809 D48 3.13888 0.00000 0.00000 0.00012 0.00012 3.13900 D49 1.13293 0.00000 0.00000 0.00017 0.00017 1.13311 D50 -0.06812 0.00000 0.00000 -0.00015 -0.00015 -0.06828 D51 1.86719 0.00000 0.00000 -0.00016 -0.00016 1.86703 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-6.764861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5067 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R7 R(3,7) 1.108 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(6,17) 1.881 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6286 -DE/DX = 0.0 ! ! A2 A(2,1,12) 124.849 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9382 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.6457 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.4145 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3828 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.4719 -DE/DX = 0.0 ! ! A9 A(2,3,18) 106.1486 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9623 -DE/DX = 0.0 ! ! A11 A(4,3,18) 108.996 -DE/DX = 0.0 ! ! A12 A(7,3,18) 103.3002 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1111 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.1157 -DE/DX = 0.0 ! ! A15 A(5,4,8) 125.7501 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1375 -DE/DX = 0.0 ! ! A17 A(4,5,9) 125.232 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.5909 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.191 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.6225 -DE/DX = 0.0 ! ! A21 A(1,6,17) 103.0387 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.364 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.3266 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.3792 -DE/DX = 0.0 ! ! A25 A(2,11,15) 123.4175 -DE/DX = 0.0 ! ! A26 A(2,11,16) 123.5848 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.9977 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.4307 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.692 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.876 -DE/DX = 0.0 ! ! A31 A(6,17,18) 96.6866 -DE/DX = 0.0 ! ! A32 A(6,17,19) 106.6444 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.579 -DE/DX = 0.0 ! ! A34 A(3,18,17) 117.0825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.233 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 173.3149 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 173.0519 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -7.4001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -45.2111 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -174.5416 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0242 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 135.4848 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 6.1543 -DE/DX = 0.0 ! ! D10 D(12,1,6,17) -113.2798 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) 0.112 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 179.6625 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 179.3293 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -1.1202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 54.2658 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -175.9528 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -62.6912 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) -125.2991 -DE/DX = 0.0 ! ! D19 D(11,2,3,7) 4.4824 -DE/DX = 0.0 ! ! D20 D(11,2,3,18) 117.7439 -DE/DX = 0.0 ! ! D21 D(1,2,11,15) 179.8935 -DE/DX = 0.0 ! ! D22 D(1,2,11,16) -0.0615 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -0.6032 -DE/DX = 0.0 ! ! D24 D(3,2,11,16) 179.4418 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.3189 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 129.3303 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 178.1721 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1787 -DE/DX = 0.0 ! ! D29 D(18,3,4,5) 62.7918 -DE/DX = 0.0 ! ! D30 D(18,3,4,8) -115.559 -DE/DX = 0.0 ! ! D31 D(2,3,18,17) 63.5422 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) -53.0032 -DE/DX = 0.0 ! ! D33 D(7,3,18,17) -175.6874 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.099 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -177.7702 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 178.1256 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 0.4545 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6875 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -179.8452 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -59.7234 -DE/DX = 0.0 ! ! D41 D(9,5,6,1) -131.4788 -DE/DX = 0.0 ! ! D42 D(9,5,6,10) -2.0115 -DE/DX = 0.0 ! ! D43 D(9,5,6,17) 118.1103 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -58.5003 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -173.4325 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 57.7375 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) -57.1947 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 179.8445 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) 64.9123 -DE/DX = 0.0 ! ! D50 D(6,17,18,3) -3.9032 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:51:47 2018.