Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8704. 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 26-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\Final Files\DA_Endo_Product_OptFreq_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81756 -1.07136 0.0654 C -1.58589 -1.39156 0.63704 C -0.53572 -0.45892 0.62393 C -0.72867 0.80042 0.02479 C -1.96914 1.10871 -0.55428 C -3.01064 0.18027 -0.53067 H 0.89014 -1.87791 1.42445 H -3.62813 -1.79865 0.07765 H -1.43616 -2.37035 1.08893 C 0.78874 -0.80118 1.20278 C 0.35691 1.83639 0.00115 H -2.12121 2.07707 -1.02996 H -3.97004 0.42653 -0.98177 H 0.32929 2.45953 0.92089 S 2.08515 -0.29008 0.0073 O 1.70057 1.33624 -0.04444 O 1.80761 -0.98046 -1.24739 H 0.28602 2.49435 -0.89082 H 0.96188 -0.26891 2.1567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,15) 1.8361 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1002 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2562 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8654 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8771 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6986 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6664 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6137 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5568 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6701 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7693 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4387 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9208 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.64 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0234 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.636 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1622 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3954 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7174 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3688 estimate D2E/DX2 ! ! A24 A(15,10,19) 108.4864 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8586 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9371 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0497 estimate D2E/DX2 ! ! A28 A(14,11,16) 104.1873 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3236 estimate D2E/DX2 ! ! A30 A(16,11,18) 103.9351 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3831 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.095 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9528 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6159 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.619 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6228 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9626 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2095 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2568 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4624 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.803 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 133.2362 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.6244 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.5085 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -45.0753 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.0641 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2767 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8498 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5372 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 30.9515 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 150.0247 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.7491 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -149.7623 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.689 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9937 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2809 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 59.2826 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -57.542 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -177.4973 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 65.6781 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -61.6813 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -178.5059 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -3.2254 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 118.8718 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -126.6473 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -37.389 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 74.7452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817558 -1.071357 0.065397 2 6 0 -1.585886 -1.391555 0.637042 3 6 0 -0.535715 -0.458923 0.623932 4 6 0 -0.728672 0.800419 0.024786 5 6 0 -1.969141 1.108712 -0.554282 6 6 0 -3.010636 0.180272 -0.530672 7 1 0 0.890138 -1.877905 1.424450 8 1 0 -3.628127 -1.798649 0.077649 9 1 0 -1.436162 -2.370348 1.088929 10 6 0 0.788738 -0.801180 1.202780 11 6 0 0.356910 1.836390 0.001152 12 1 0 -2.121210 2.077071 -1.029962 13 1 0 -3.970035 0.426525 -0.981770 14 1 0 0.329294 2.459532 0.920894 15 16 0 2.085150 -0.290084 0.007296 16 8 0 1.700574 1.336235 -0.044439 17 8 0 1.807612 -0.980457 -1.247385 18 1 0 0.286015 2.494347 -0.890818 19 1 0 0.961879 -0.268906 2.156698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427724 1.404576 0.000000 4 C 2.805110 2.431959 1.407889 0.000000 5 C 2.420024 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804802 2.429089 1.395446 7 H 4.030453 2.643339 2.165039 3.428268 4.583747 8 H 1.089094 2.156245 3.414133 3.894199 3.406511 9 H 2.154820 1.088419 2.163463 3.418582 3.884336 10 C 3.791043 2.511462 1.485389 2.501064 3.786932 11 C 4.305388 3.820791 2.540294 1.500761 2.499707 12 H 3.405482 3.885465 3.417664 2.163676 1.089548 13 H 2.160651 3.407365 3.893180 3.414584 2.156780 14 H 4.806426 4.310378 3.058399 2.162165 3.046910 15 S 4.964908 3.884112 2.697718 3.017797 4.325422 16 O 5.120750 4.325052 2.944537 2.488599 3.711942 17 O 4.808727 3.903319 3.043847 3.350026 4.371371 18 H 4.822941 4.575872 3.419285 2.176537 2.668140 19 H 4.393360 3.171877 2.151340 2.923434 4.223520 6 7 8 9 10 6 C 0.000000 7 H 4.824379 0.000000 8 H 2.160435 4.715387 0.000000 9 H 3.407013 2.401405 2.480774 0.000000 10 C 4.289912 1.103973 4.665786 2.724964 0.000000 11 C 3.790241 4.013240 5.394430 4.700533 2.930386 12 H 2.153652 5.543843 4.303348 4.973784 4.662324 13 H 1.088382 5.892501 2.488106 4.304742 5.378238 14 H 4.296185 4.402440 5.874040 5.145174 3.304965 15 S 5.145647 2.440810 5.909505 4.230492 1.836052 16 O 4.875261 3.625622 6.183644 4.986220 2.637336 17 O 5.007642 2.964097 5.654415 4.232284 2.659615 18 H 4.043829 4.984177 5.889673 5.527255 3.936544 19 H 4.817115 1.769240 5.265996 3.362557 1.106008 11 12 13 14 15 11 C 0.000000 12 H 2.694847 0.000000 13 H 4.655782 2.478866 0.000000 14 H 1.111303 3.155485 5.122253 0.000000 15 S 2.740209 4.936881 6.177139 3.387931 0.000000 16 O 1.434457 4.015735 5.819104 2.018433 1.671972 17 O 3.405585 4.983111 5.952424 4.326706 1.458721 18 H 1.110650 2.447082 4.732665 1.812563 3.434611 19 H 3.073213 5.016358 5.887052 3.061331 2.425307 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 2.014586 3.810074 0.000000 19 H 2.822614 3.579015 4.168898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823391 -0.914167 0.155670 2 6 0 1.608970 -1.421596 -0.306949 3 6 0 0.509631 -0.567259 -0.492415 4 6 0 0.635849 0.804756 -0.202944 5 6 0 1.859728 1.302793 0.269502 6 6 0 2.950139 0.449651 0.443924 7 1 0 -0.839666 -2.205212 -0.921257 8 1 0 3.672308 -1.581307 0.298462 9 1 0 1.511165 -2.484763 -0.518526 10 6 0 -0.796258 -1.102624 -0.955471 11 6 0 -0.504437 1.760075 -0.401430 12 1 0 1.960526 2.361444 0.506596 13 1 0 3.896293 0.843181 0.810669 14 1 0 -0.514036 2.154369 -1.440388 15 16 0 -2.114347 -0.397425 0.110560 16 8 0 -1.818708 1.214611 -0.220240 17 8 0 -1.795206 -0.763716 1.486004 18 1 0 -0.466323 2.609129 0.313551 19 1 0 -1.001488 -0.814980 -2.003514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720555 0.7881751 0.6593875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5171348844 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) = -0.772087222625E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164450 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860764 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777253 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675150 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853550 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807121 Mulliken charges: 1 1 C -0.111147 2 C -0.194253 3 C 0.100499 4 C -0.111331 5 C -0.125190 6 C -0.164450 7 H 0.189221 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.139236 15 S 1.222747 16 O -0.585865 17 O -0.675150 18 H 0.146450 19 H 0.192879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034423 2 C -0.040457 3 C 0.100499 4 C -0.111331 5 C 0.021925 6 C -0.014540 10 C -0.226971 11 C 0.274721 15 S 1.222747 16 O -0.585865 17 O -0.675150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6182 Y= 0.1602 Z= -3.7746 Tot= 3.8282 N-N= 3.445171348844D+02 E-N=-6.173562696494D+02 KE=-3.445380345390D+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 -0.000059014 0.000034988 0.000098946 2 6 -0.000042830 0.000026647 0.000033399 3 6 -0.000020211 -0.000042785 -0.000045671 4 6 0.000026763 -0.000000974 -0.000070379 5 6 -0.000027597 -0.000038437 -0.000018063 6 6 -0.000034241 0.000034301 0.000064277 7 1 -0.000002024 0.000006502 -0.000018043 8 1 0.000002330 0.000013646 0.000014360 9 1 -0.000003217 0.000005176 0.000004511 10 6 -0.000014347 -0.000084084 -0.000065997 11 6 0.000134320 0.000024355 -0.000184698 12 1 -0.000001945 -0.000005802 -0.000002727 13 1 0.000000869 0.000004951 0.000011020 14 1 0.000021104 -0.000099324 -0.000211300 15 16 0.000074301 -0.000019919 0.000052380 16 8 -0.000217027 0.000118279 0.000249469 17 8 0.000109057 0.000198417 -0.000022908 18 1 0.000058558 -0.000153664 0.000127149 19 1 -0.000004849 -0.000022272 -0.000015725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249469 RMS 0.000082218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263406 RMS 0.000093771 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13956817D-05 EMin= 1.07676912D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690029 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47014 R15 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.09882 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10603 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08765 -0.00007 0.00000 0.00101 0.00100 2.08865 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12354 -0.00007 0.00000 0.00072 0.00071 2.12425 A12 2.07292 0.00007 0.00000 -0.00061 -0.00061 2.07231 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.88779 0.00022 0.00000 0.00291 0.00291 1.89069 A21 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A23 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02348 0.00023 0.00000 0.00176 0.00175 2.02524 A27 1.95564 0.00004 0.00000 0.00049 0.00049 1.95613 A28 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81709 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81408 A31 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A32 1.86916 0.00026 0.00000 0.00175 0.00175 1.87091 A33 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15751 0.00002 0.00000 0.00046 0.00045 2.15795 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11756 -0.00008 0.00000 -0.00621 -0.00621 -3.12376 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01680 -0.00002 0.00000 -0.00306 -0.00305 0.01375 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12154 D15 3.11117 0.00001 0.00000 0.00342 0.00342 3.11459 D16 -0.04298 -0.00004 0.00000 -0.00148 -0.00148 -0.04446 D17 0.20600 0.00006 0.00000 0.00931 0.00931 0.21531 D18 2.32541 0.00024 0.00000 0.01169 0.01169 2.33710 D19 -1.87840 0.00011 0.00000 0.01085 0.01085 -1.86755 D20 -2.90612 0.00002 0.00000 0.00448 0.00449 -2.90164 D21 -0.78671 0.00020 0.00000 0.00687 0.00687 -0.77985 D22 1.29266 0.00007 0.00000 0.00602 0.00602 1.29868 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00066 -0.00066 -3.12962 D25 -3.12152 0.00013 0.00000 0.00774 0.00774 -3.11378 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 -1.52781 -0.00003 0.00000 -0.00560 -0.00559 -1.53341 D28 0.54020 -0.00017 0.00000 -0.00679 -0.00679 0.53341 D29 2.61843 -0.00001 0.00000 -0.00503 -0.00503 2.61339 D30 1.60132 -0.00009 0.00000 -0.01045 -0.01045 1.59087 D31 -2.61384 -0.00022 0.00000 -0.01165 -0.01165 -2.62550 D32 -0.53562 -0.00006 0.00000 -0.00989 -0.00989 -0.54552 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00191 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03468 -0.00014 0.00000 -0.00480 -0.00480 1.02988 D38 -1.00430 -0.00001 0.00000 -0.00427 -0.00427 -1.00857 D39 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D40 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14398 D41 -1.07654 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D42 -3.11552 0.00006 0.00000 -0.00366 -0.00366 -3.11917 D43 -0.05629 0.00021 0.00000 0.00860 0.00860 -0.04770 D44 2.07470 0.00010 0.00000 0.00754 0.00754 2.08224 D45 -2.21041 0.00004 0.00000 0.00684 0.00684 -2.20357 D46 -0.65256 -0.00001 0.00000 -0.00280 -0.00280 -0.65536 D47 1.30455 0.00019 0.00000 -0.00090 -0.00090 1.30365 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036091 0.001800 NO RMS Displacement 0.006899 0.001200 NO Predicted change in Energy=-1.073067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820725 -1.069450 0.069664 2 6 0 -1.587242 -1.392029 0.636018 3 6 0 -0.535168 -0.461512 0.618982 4 6 0 -0.727813 0.797870 0.019554 5 6 0 -1.969231 1.107228 -0.557061 6 6 0 -3.013025 0.181585 -0.527766 7 1 0 0.890372 -1.882403 1.416909 8 1 0 -3.633161 -1.794533 0.086801 9 1 0 -1.438446 -2.370197 1.089548 10 6 0 0.788455 -0.804850 1.199622 11 6 0 0.356329 1.835437 -0.001923 12 1 0 -2.121322 2.075752 -1.032385 13 1 0 -3.973713 0.429727 -0.975053 14 1 0 0.321539 2.461563 0.915090 15 16 0 2.091288 -0.285269 0.014407 16 8 0 1.701537 1.339671 -0.035966 17 8 0 1.826711 -0.971383 -1.245337 18 1 0 0.289824 2.490067 -0.896277 19 1 0 0.956958 -0.277134 2.156851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.427985 1.404638 0.000000 4 C 2.805294 2.431933 1.408002 0.000000 5 C 2.419866 2.795646 2.429106 1.403319 0.000000 6 C 1.399639 2.421468 2.805063 2.429313 1.395414 7 H 4.030906 2.643639 2.165129 3.428554 4.583860 8 H 1.089078 2.156254 3.414340 3.894370 3.406382 9 H 2.154717 1.088414 2.163428 3.418558 3.884011 10 C 3.791175 2.511248 1.485599 2.502067 3.787718 11 C 4.305481 3.821122 2.540919 1.500790 2.499339 12 H 3.405286 3.885140 3.417690 2.163660 1.089543 13 H 2.160635 3.407285 3.893436 3.414768 2.156774 14 H 4.801731 4.309466 3.060392 2.161249 3.041230 15 S 4.974522 3.891387 2.700897 3.020024 4.330523 16 O 5.125025 4.327795 2.945517 2.489654 3.714850 17 O 4.830891 3.920652 3.051906 3.354966 4.382182 18 H 4.824803 4.576240 3.418837 2.176663 2.670326 19 H 4.388053 3.166840 2.150692 2.926111 4.224258 6 7 8 9 10 6 C 0.000000 7 H 4.824760 0.000000 8 H 2.160394 4.715851 0.000000 9 H 3.406845 2.401770 2.480658 0.000000 10 C 4.290475 1.103957 4.665676 2.724246 0.000000 11 C 3.790025 4.015049 5.394496 4.701052 2.932841 12 H 2.153519 5.544035 4.303178 4.973468 4.663317 13 H 1.088376 5.892941 2.488141 4.304618 5.378814 14 H 4.289458 4.409697 5.868566 5.145279 3.311861 15 S 5.154213 2.441321 5.920509 4.238145 1.836320 16 O 4.879563 3.626375 6.188482 4.988928 2.638061 17 O 5.026658 2.965509 5.679997 4.250838 2.661491 18 H 4.046443 4.982969 5.891863 5.527440 3.936738 19 H 4.814391 1.768851 5.258973 3.355296 1.105968 11 12 13 14 15 11 C 0.000000 12 H 2.694134 0.000000 13 H 4.655349 2.478717 0.000000 14 H 1.110926 3.147868 5.113726 0.000000 15 S 2.740026 4.941282 6.186638 3.389444 0.000000 16 O 1.434060 4.018571 5.823946 2.016815 1.671788 17 O 3.403871 4.991727 5.973364 4.326443 1.458666 18 H 1.110330 2.450266 4.735922 1.811869 3.431779 19 H 3.079613 5.018277 5.883876 3.073466 2.424219 16 17 18 19 16 O 0.000000 17 O 2.611363 0.000000 18 H 2.014071 3.803354 0.000000 19 H 2.824341 3.579572 4.174214 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829028 -0.912940 0.154419 2 6 0 1.612999 -1.422990 -0.301013 3 6 0 0.511655 -0.570623 -0.484103 4 6 0 0.637273 0.802232 -0.197815 5 6 0 1.861985 1.302256 0.270545 6 6 0 2.954751 0.451324 0.440714 7 1 0 -0.836885 -2.211200 -0.905678 8 1 0 3.679853 -1.578416 0.293452 9 1 0 1.516306 -2.486435 -0.511673 10 6 0 -0.793295 -1.108883 -0.947119 11 6 0 -0.501933 1.757896 -0.401005 12 1 0 1.962575 2.361599 0.504589 13 1 0 3.902037 0.847011 0.802161 14 1 0 -0.504778 2.153498 -1.439104 15 16 0 -2.118302 -0.395835 0.105491 16 8 0 -1.817867 1.214054 -0.230474 17 8 0 -1.812016 -0.753968 1.485939 18 1 0 -0.468106 2.605843 0.315008 19 1 0 -0.993888 -0.828868 -1.998080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766965 0.7856745 0.6574140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4173661477 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000731 0.000227 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) = -0.772249715692E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002670 -0.000041333 -0.000032988 2 6 -0.000027563 0.000083178 0.000169836 3 6 0.000059848 0.000052732 -0.000008948 4 6 0.000050803 -0.000150737 0.000101810 5 6 -0.000023420 0.000087704 0.000164558 6 6 -0.000006378 0.000004460 -0.000017803 7 1 0.000010493 -0.000004206 -0.000103708 8 1 -0.000001989 0.000008134 0.000021186 9 1 0.000020025 -0.000027991 -0.000050347 10 6 -0.000012208 0.000057261 -0.000310978 11 6 0.000099538 -0.000059542 -0.000288216 12 1 0.000028000 -0.000022228 -0.000076748 13 1 0.000002607 0.000002647 -0.000004035 14 1 -0.000040257 0.000079758 0.000000408 15 16 -0.000024622 -0.000133977 0.000083055 16 8 -0.000088739 0.000007599 0.000296337 17 8 -0.000010203 0.000130590 0.000042936 18 1 -0.000031701 -0.000086752 -0.000048263 19 1 -0.000006904 0.000012704 0.000061908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310978 RMS 0.000093583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178483 RMS 0.000057138 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1270D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37595 0.39523 0.40649 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44687273D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08208 -1.08208 Iteration 1 RMS(Cart)= 0.01383988 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00012938 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R14 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R16 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R18 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10539 -0.00001 -0.00068 -0.00153 -0.00216 2.10323 A9 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12425 0.00003 0.00076 0.00185 0.00253 2.12678 A12 2.07231 -0.00005 -0.00066 -0.00175 -0.00236 2.06996 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A20 1.89069 0.00015 0.00315 0.00352 0.00662 1.89731 A21 1.94309 -0.00004 -0.00122 -0.00052 -0.00174 1.94135 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A27 1.95613 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A28 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81554 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81408 0.00006 0.00007 0.00063 0.00074 1.81481 A31 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70112 A32 1.87091 0.00005 0.00190 0.00050 0.00240 1.87332 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A34 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12376 0.00004 -0.00672 0.00196 -0.00475 -3.12851 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01375 0.00000 -0.00331 -0.00225 -0.00554 0.00820 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12154 -0.00001 -0.00677 -0.00115 -0.00792 3.11362 D15 3.11459 -0.00004 0.00370 -0.00150 0.00221 3.11680 D16 -0.04446 -0.00003 -0.00160 -0.00111 -0.00270 -0.04716 D17 0.21531 0.00005 0.01008 0.00925 0.01933 0.23464 D18 2.33710 0.00008 0.01265 0.00908 0.02175 2.35885 D19 -1.86755 0.00005 0.01174 0.01018 0.02191 -1.84565 D20 -2.90164 0.00007 0.00485 0.00918 0.01405 -2.88759 D21 -0.77985 0.00010 0.00743 0.00901 0.01647 -0.76338 D22 1.29868 0.00008 0.00651 0.01011 0.01662 1.31531 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11378 0.00000 0.00837 -0.00041 0.00795 -3.10583 D26 0.02890 0.00004 0.00443 0.00408 0.00850 0.03740 D27 -1.53341 -0.00008 -0.00605 -0.01347 -0.01952 -1.55292 D28 0.53341 -0.00014 -0.00735 -0.01342 -0.02079 0.51262 D29 2.61339 -0.00005 -0.00545 -0.01213 -0.01760 2.59580 D30 1.59087 -0.00007 -0.01131 -0.01307 -0.02437 1.56650 D31 -2.62550 -0.00013 -0.01261 -0.01302 -0.02564 -2.65114 D32 -0.54552 -0.00003 -0.01070 -0.01173 -0.02245 -0.56796 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.02988 -0.00007 -0.00519 -0.00489 -0.01011 1.01977 D38 -1.00857 0.00004 -0.00462 -0.00302 -0.00764 -1.01621 D39 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D40 1.14398 0.00006 -0.00250 -0.00316 -0.00566 1.13832 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D42 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12718 D43 -0.04770 0.00015 0.00930 0.01793 0.02724 -0.02046 D44 2.08224 0.00008 0.00816 0.01742 0.02557 2.10781 D45 -2.20357 0.00012 0.00740 0.01759 0.02499 -2.17858 D46 -0.65536 0.00000 -0.00303 -0.00872 -0.01171 -0.66707 D47 1.30365 0.00001 -0.00097 -0.00859 -0.00957 1.29408 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058135 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.620412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825775 -1.065852 0.077913 2 6 0 -1.590089 -1.391444 0.637633 3 6 0 -0.534613 -0.464880 0.613467 4 6 0 -0.726619 0.794459 0.013850 5 6 0 -1.969488 1.105738 -0.558698 6 6 0 -3.016551 0.184120 -0.522049 7 1 0 0.889947 -1.893324 1.396529 8 1 0 -3.640781 -1.787810 0.101859 9 1 0 -1.441879 -2.369737 1.091128 10 6 0 0.787902 -0.813095 1.193389 11 6 0 0.355241 1.834349 -0.008409 12 1 0 -2.119994 2.072930 -1.037288 13 1 0 -3.978410 0.434592 -0.965492 14 1 0 0.304766 2.472730 0.899138 15 16 0 2.101312 -0.276361 0.028618 16 8 0 1.702937 1.346254 -0.015191 17 8 0 1.857475 -0.950227 -1.241685 18 1 0 0.297959 2.476295 -0.912127 19 1 0 0.949829 -0.298597 2.159094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428458 1.404683 0.000000 4 C 2.805586 2.431637 1.407957 0.000000 5 C 2.419567 2.794829 2.428925 1.403363 0.000000 6 C 1.399564 2.421169 2.805462 2.429710 1.395372 7 H 4.028653 2.641664 2.164026 3.427720 4.581883 8 H 1.089051 2.156269 3.414699 3.894637 3.406197 9 H 2.154505 1.088431 2.163278 3.418225 3.883198 10 C 3.790361 2.509621 1.485466 2.503860 3.788790 11 C 4.305517 3.821966 2.542642 1.500763 2.497610 12 H 3.404959 3.884333 3.417441 2.163532 1.089568 13 H 2.160692 3.407123 3.893828 3.415078 2.156777 14 H 4.795441 4.311694 3.068504 2.159649 3.027570 15 S 4.990181 3.903941 2.706601 3.023916 4.338957 16 O 5.131876 4.331881 2.946532 2.491599 3.720209 17 O 4.866984 3.951228 3.065817 3.361226 4.397625 18 H 4.825422 4.574483 3.416303 2.176182 2.672949 19 H 4.378947 3.156001 2.149461 2.933824 4.228588 6 7 8 9 10 6 C 0.000000 7 H 4.822597 0.000000 8 H 2.160425 4.713258 0.000000 9 H 3.406482 2.399511 2.480416 0.000000 10 C 4.290808 1.103891 4.664198 2.721308 0.000000 11 C 3.788940 4.019367 5.394478 4.702443 2.939468 12 H 2.153343 5.542055 4.302994 4.972653 4.664859 13 H 1.088370 5.890605 2.488434 4.304409 5.379146 14 H 4.276524 4.433087 5.861331 5.151419 3.334164 15 S 5.167959 2.439909 5.938137 4.250336 1.835707 16 O 4.886822 3.626124 6.196078 4.992234 2.638322 17 O 5.055764 2.964070 5.721667 4.282845 2.663152 18 H 4.048729 4.977340 5.892745 5.524862 3.936157 19 H 4.811831 1.768685 5.246301 3.339227 1.106125 11 12 13 14 15 11 C 0.000000 12 H 2.691152 0.000000 13 H 4.653586 2.478511 0.000000 14 H 1.110729 3.128745 5.096709 0.000000 15 S 2.739568 4.947195 6.201348 3.397482 0.000000 16 O 1.433376 4.023374 5.831972 2.014901 1.671377 17 O 3.395812 5.000151 6.004295 4.325582 1.458499 18 H 1.109993 2.454560 4.739064 1.811281 3.422601 19 H 3.098558 5.026411 5.881168 3.111888 2.421845 16 17 18 19 16 O 0.000000 17 O 2.608063 0.000000 18 H 2.013815 3.779121 0.000000 19 H 2.828466 3.579628 4.190150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838410 -0.910105 0.152963 2 6 0 1.620545 -1.424810 -0.292121 3 6 0 0.515303 -0.576527 -0.470980 4 6 0 0.639366 0.797801 -0.191387 5 6 0 1.865248 1.302065 0.269436 6 6 0 2.961767 0.455157 0.435139 7 1 0 -0.830720 -2.223952 -0.867496 8 1 0 3.692185 -1.572680 0.287483 9 1 0 1.525162 -2.489446 -0.497384 10 6 0 -0.788079 -1.122591 -0.928824 11 6 0 -0.498527 1.754124 -0.398596 12 1 0 1.963639 2.362039 0.501670 13 1 0 3.909950 0.854773 0.789832 14 1 0 -0.487175 2.159523 -1.432637 15 16 0 -2.124710 -0.394134 0.097133 16 8 0 -1.816973 1.210931 -0.252959 17 8 0 -1.838811 -0.731862 1.486889 18 1 0 -0.473469 2.595093 0.325439 19 1 0 -0.982141 -0.862455 -1.986265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852223 0.7816919 0.6542921 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2779178874 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003193 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772481927838E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034541 -0.000079391 -0.000081927 2 6 -0.000043501 -0.000062680 0.000017076 3 6 0.000014918 0.000243890 -0.000055012 4 6 0.000109320 -0.000338352 0.000338353 5 6 -0.000061145 0.000117616 0.000029474 6 6 0.000019366 0.000000109 -0.000065696 7 1 0.000041477 -0.000141027 -0.000087033 8 1 -0.000006068 0.000006166 0.000021836 9 1 -0.000009683 -0.000020192 0.000010097 10 6 0.000189916 0.000197656 -0.000252597 11 6 0.000064537 -0.000062257 -0.000391739 12 1 -0.000008412 0.000018490 -0.000010654 13 1 -0.000000776 0.000004935 0.000004353 14 1 0.000010964 0.000234457 0.000174251 15 16 -0.000103123 -0.000116968 0.000013251 16 8 0.000060139 0.000058012 0.000518159 17 8 -0.000152991 -0.000113046 -0.000054251 18 1 -0.000128266 0.000020242 -0.000265226 19 1 -0.000031214 0.000032342 0.000137284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518159 RMS 0.000145763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307656 RMS 0.000085254 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6962D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35605 0.38689 0.39695 0.40804 Eigenvalues --- 0.41478 0.44521 0.45348 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47058047D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78750 -0.76237 -0.02513 Iteration 1 RMS(Cart)= 0.01694053 RMS(Int)= 0.00019083 Iteration 2 RMS(Cart)= 0.00022072 RMS(Int)= 0.00006089 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R15 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A9 2.09133 0.00002 0.00214 0.00128 0.00326 2.09459 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12678 0.00016 0.00201 0.00213 0.00393 2.13071 A12 2.06996 -0.00017 -0.00187 -0.00190 -0.00362 2.06634 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A20 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90389 A21 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03170 A27 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A28 1.81554 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81481 0.00016 0.00058 0.00126 0.00195 1.81676 A31 1.70112 0.00012 0.00072 -0.00005 0.00051 1.70162 A32 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A33 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A34 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00892 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12851 0.00007 -0.00390 -0.00034 -0.00422 -3.13273 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13151 D12 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00536 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11362 0.00008 -0.00639 0.00092 -0.00546 3.10816 D15 3.11680 -0.00004 0.00183 -0.00061 0.00122 3.11802 D16 -0.04716 0.00002 -0.00217 0.00049 -0.00166 -0.04882 D17 0.23464 0.00004 0.01546 0.00678 0.02225 0.25690 D18 2.35885 -0.00008 0.01742 0.00600 0.02347 2.38232 D19 -1.84565 0.00000 0.01752 0.00717 0.02469 -1.82096 D20 -2.88759 0.00009 0.01117 0.00720 0.01840 -2.86920 D21 -0.76338 -0.00003 0.01314 0.00642 0.01961 -0.74377 D22 1.31531 0.00005 0.01324 0.00759 0.02083 1.33614 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D25 -3.10583 -0.00010 0.00646 -0.00015 0.00629 -3.09954 D26 0.03740 -0.00005 0.00679 -0.00175 0.00502 0.04242 D27 -1.55292 -0.00006 -0.01551 -0.01344 -0.02893 -1.58185 D28 0.51262 -0.00009 -0.01654 -0.01457 -0.03115 0.48147 D29 2.59580 -0.00007 -0.01398 -0.01301 -0.02704 2.56876 D30 1.56650 0.00000 -0.01945 -0.01232 -0.03174 1.53476 D31 -2.65114 -0.00002 -0.02048 -0.01345 -0.03397 -2.68510 D32 -0.56796 -0.00001 -0.01793 -0.01189 -0.02985 -0.59782 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01026 D38 -1.01621 0.00003 -0.00613 -0.00055 -0.00670 -1.02291 D39 -3.10888 -0.00003 -0.00647 -0.00192 -0.00842 -3.11730 D40 1.13832 -0.00004 -0.00452 -0.00110 -0.00561 1.13272 D41 -1.09119 0.00001 -0.00835 -0.00206 -0.01041 -1.10161 D42 -3.12718 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D43 -0.02046 0.00009 0.02167 0.02061 0.04228 0.02182 D44 2.10781 0.00011 0.02032 0.02017 0.04045 2.14826 D45 -2.17858 0.00019 0.01985 0.02033 0.04018 -2.13840 D46 -0.66707 -0.00007 -0.00929 -0.01266 -0.02189 -0.68896 D47 1.29408 -0.00022 -0.00756 -0.01301 -0.02057 1.27351 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056138 0.001800 NO RMS Displacement 0.016927 0.001200 NO Predicted change in Energy=-1.451279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830732 -1.062356 0.086190 2 6 0 -1.592827 -1.391384 0.638854 3 6 0 -0.533842 -0.468574 0.608465 4 6 0 -0.725004 0.790849 0.008996 5 6 0 -1.969439 1.104205 -0.559646 6 6 0 -3.019915 0.186884 -0.515681 7 1 0 0.890254 -1.907022 1.371440 8 1 0 -3.648679 -1.780636 0.117770 9 1 0 -1.445851 -2.369570 1.093112 10 6 0 0.787683 -0.823222 1.186997 11 6 0 0.354493 1.833605 -0.016881 12 1 0 -2.118819 2.070702 -1.040129 13 1 0 -3.983223 0.440427 -0.954175 14 1 0 0.284602 2.490965 0.875881 15 16 0 2.111207 -0.266097 0.045441 16 8 0 1.704200 1.354343 0.014073 17 8 0 1.887182 -0.922979 -1.237292 18 1 0 0.309622 2.455852 -0.934990 19 1 0 0.942257 -0.325855 2.163253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429208 1.404974 0.000000 4 C 2.806140 2.431456 1.407854 0.000000 5 C 2.419280 2.793958 2.428798 1.403626 0.000000 6 C 1.399514 2.420838 2.806045 2.430366 1.395317 7 H 4.026297 2.639746 2.163172 3.426926 4.579785 8 H 1.089018 2.156286 3.415333 3.895156 3.406031 9 H 2.154204 1.088486 2.163430 3.418066 3.882379 10 C 3.789708 2.508007 1.485564 2.506218 3.790443 11 C 4.306144 3.823951 2.545629 1.501108 2.495452 12 H 3.404625 3.883515 3.417300 2.163656 1.089630 13 H 2.160776 3.406944 3.894401 3.415624 2.156752 14 H 4.791138 4.318976 3.082245 2.158978 3.010738 15 S 5.005841 3.916411 2.711876 3.026971 4.346899 16 O 5.139187 4.335868 2.947059 2.493708 3.726573 17 O 4.902014 3.981179 3.078093 3.363622 4.409332 18 H 4.825187 4.571381 3.412617 2.175729 2.676183 19 H 4.369447 3.144169 2.148628 2.944080 4.235236 6 7 8 9 10 6 C 0.000000 7 H 4.820279 0.000000 8 H 2.160495 4.710581 0.000000 9 H 3.406075 2.397667 2.480037 0.000000 10 C 4.291530 1.104158 4.662746 2.718214 0.000000 11 C 3.787759 4.025763 5.395021 4.705317 2.948848 12 H 2.153088 5.540079 4.302790 4.971883 4.667187 13 H 1.088359 5.888106 2.488796 4.304152 5.379867 14 H 4.262049 4.467066 5.855938 5.163958 3.366558 15 S 5.181550 2.437547 5.956118 4.263200 1.834462 16 O 4.894983 3.625115 6.204205 4.995466 2.637715 17 O 5.082530 2.961028 5.763464 4.316540 2.663836 18 H 4.050908 4.969047 5.892731 5.520832 3.934933 19 H 4.810238 1.769114 5.232311 3.320397 1.106501 11 12 13 14 15 11 C 0.000000 12 H 2.687103 0.000000 13 H 4.651370 2.478142 0.000000 14 H 1.110869 3.102281 5.076233 0.000000 15 S 2.738371 4.953000 6.216147 3.409912 0.000000 16 O 1.432606 4.029887 5.841192 2.012431 1.671067 17 O 3.381907 5.004902 6.033298 4.323051 1.458453 18 H 1.110013 2.461041 4.742449 1.811384 3.408220 19 H 3.124375 5.037393 5.879277 3.166119 2.419740 16 17 18 19 16 O 0.000000 17 O 2.604917 0.000000 18 H 2.014669 3.741201 0.000000 19 H 2.832419 3.579546 4.211559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848369 -0.906088 0.151105 2 6 0 1.628654 -1.426587 -0.281885 3 6 0 0.518791 -0.583088 -0.456996 4 6 0 0.640511 0.792921 -0.185268 5 6 0 1.867719 1.302494 0.266905 6 6 0 2.968707 0.460538 0.427674 7 1 0 -0.824383 -2.239231 -0.820846 8 1 0 3.705890 -1.564911 0.279836 9 1 0 1.535666 -2.492479 -0.481959 10 6 0 -0.783067 -1.139239 -0.907291 11 6 0 -0.496711 1.750355 -0.393526 12 1 0 1.963903 2.363587 0.495210 13 1 0 3.918045 0.865212 0.773394 14 1 0 -0.468831 2.173111 -1.420429 15 16 0 -2.130762 -0.393398 0.089048 16 8 0 -1.816937 1.205458 -0.281949 17 8 0 -1.863356 -0.704695 1.488574 18 1 0 -0.483068 2.579084 0.344817 19 1 0 -0.970536 -0.903942 -1.972107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944610 0.7778799 0.6512717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1470132597 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 0.001094 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772712689752E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111629 -0.000103765 -0.000060478 2 6 -0.000049271 -0.000031410 0.000018566 3 6 -0.000021184 0.000324521 -0.000177692 4 6 0.000192282 -0.000409970 0.000451630 5 6 -0.000102990 0.000142732 0.000083053 6 6 0.000085855 0.000040712 -0.000101108 7 1 0.000017247 -0.000144964 -0.000040532 8 1 0.000006104 -0.000012734 -0.000024143 9 1 0.000002244 -0.000004606 0.000002287 10 6 0.000200216 0.000212926 -0.000076064 11 6 -0.000100680 -0.000078688 -0.000460474 12 1 -0.000007038 0.000016826 0.000017441 13 1 0.000004558 -0.000008803 -0.000019677 14 1 0.000041736 0.000283906 0.000194455 15 16 -0.000046528 -0.000051310 -0.000112208 16 8 0.000167419 0.000135650 0.000737174 17 8 -0.000238445 -0.000332279 -0.000193645 18 1 -0.000193785 0.000016652 -0.000332206 19 1 -0.000069369 0.000004603 0.000093622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737174 RMS 0.000190684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370698 RMS 0.000127067 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6849D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26312 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35600 0.39243 0.40256 0.41468 Eigenvalues --- 0.41957 0.44722 0.45346 0.45805 0.46627 Eigenvalues --- 0.93409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15219919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92863 -0.25601 -0.95091 0.27830 Iteration 1 RMS(Cart)= 0.03152120 RMS(Int)= 0.00071891 Iteration 2 RMS(Cart)= 0.00082023 RMS(Int)= 0.00025856 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R14 3.46663 -0.00025 -0.00311 -0.00110 -0.00403 3.46260 R15 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R18 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10051 -0.00012 -0.00380 -0.00160 -0.00491 2.09560 A9 2.09459 0.00007 0.00456 0.00176 0.00574 2.10033 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13071 0.00024 0.00516 0.00293 0.00725 2.13797 A12 2.06634 -0.00026 -0.00477 -0.00265 -0.00677 2.05957 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96278 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A20 1.90389 -0.00021 0.00975 0.00154 0.01098 1.91487 A21 1.93966 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A22 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92852 A26 2.03170 -0.00023 0.00467 0.00123 0.00466 2.03636 A27 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A28 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80810 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81676 0.00021 0.00228 0.00208 0.00483 1.82159 A31 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70109 A32 1.87518 -0.00033 0.00285 0.00010 0.00300 1.87817 A33 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A34 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15561 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00296 -3.13321 D4 0.00892 0.00001 0.00317 -0.00090 0.00227 0.01119 D5 -0.00248 0.00002 -0.00191 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13273 0.00011 -0.00539 -0.00060 -0.00594 -3.13867 D11 3.13151 -0.00002 0.00032 0.00096 0.00126 3.13277 D12 0.00536 0.00003 -0.00552 0.00022 -0.00524 0.00012 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00398 -0.01216 D14 3.10816 0.00012 -0.00866 0.00125 -0.00734 3.10082 D15 3.11802 -0.00002 0.00167 0.00076 0.00244 3.12047 D16 -0.04882 0.00006 -0.00295 0.00196 -0.00092 -0.04974 D17 0.25690 -0.00001 0.03108 0.00876 0.03989 0.29679 D18 2.38232 -0.00019 0.03317 0.00888 0.04221 2.42453 D19 -1.82096 -0.00004 0.03465 0.00989 0.04451 -1.77645 D20 -2.86920 0.00005 0.02528 0.00804 0.03340 -2.83580 D21 -0.74377 -0.00013 0.02737 0.00815 0.03571 -0.70806 D22 1.33614 0.00002 0.02885 0.00916 0.03801 1.37415 D23 0.01773 -0.00009 0.00470 -0.00025 0.00447 0.02220 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09954 -0.00018 0.00904 -0.00148 0.00748 -3.09206 D26 0.04242 -0.00009 0.00924 -0.00222 0.00695 0.04937 D27 -1.58185 -0.00005 -0.03844 -0.02016 -0.05854 -1.64039 D28 0.48147 -0.00004 -0.04102 -0.02211 -0.06330 0.41817 D29 2.56876 -0.00007 -0.03555 -0.01958 -0.05537 2.51339 D30 1.53476 0.00004 -0.04296 -0.01895 -0.06177 1.47299 D31 -2.68510 0.00004 -0.04554 -0.02089 -0.06653 -2.75163 D32 -0.59782 0.00002 -0.04007 -0.01836 -0.05860 -0.65641 D33 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01393 D34 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D36 -0.00643 -0.00002 -0.00256 0.00081 -0.00175 -0.00818 D37 1.01026 0.00012 -0.01430 -0.00119 -0.01571 0.99455 D38 -1.02291 0.00000 -0.01017 -0.00057 -0.01080 -1.03371 D39 -3.11730 0.00000 -0.01249 -0.00128 -0.01391 -3.13121 D40 1.13272 -0.00011 -0.00837 -0.00066 -0.00900 1.12372 D41 -1.10161 0.00008 -0.01554 -0.00131 -0.01692 -1.11853 D42 -3.13477 -0.00003 -0.01142 -0.00070 -0.01201 3.13640 D43 0.02182 0.00006 0.05519 0.03093 0.08609 0.10791 D44 2.14826 0.00014 0.05266 0.03027 0.08275 2.23101 D45 -2.13840 0.00026 0.05222 0.03044 0.08267 -2.05573 D46 -0.68896 -0.00012 -0.02743 -0.01926 -0.04644 -0.73540 D47 1.27351 -0.00037 -0.02529 -0.01963 -0.04493 1.22858 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108287 0.001800 NO RMS Displacement 0.031449 0.001200 NO Predicted change in Energy=-2.514936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838853 -1.056235 0.100668 2 6 0 -1.597503 -1.391096 0.641566 3 6 0 -0.532537 -0.474968 0.600270 4 6 0 -0.722250 0.784651 0.001823 5 6 0 -1.969676 1.102416 -0.558875 6 6 0 -3.025537 0.192223 -0.503555 7 1 0 0.891270 -1.930982 1.325488 8 1 0 -3.661196 -1.768781 0.143662 9 1 0 -1.452300 -2.369442 1.096221 10 6 0 0.787431 -0.841426 1.175537 11 6 0 0.353624 1.831503 -0.032958 12 1 0 -2.117137 2.067977 -1.042023 13 1 0 -3.990990 0.450890 -0.934218 14 1 0 0.248364 2.526301 0.827724 15 16 0 2.127334 -0.247398 0.075895 16 8 0 1.703947 1.368781 0.071376 17 8 0 1.936632 -0.871080 -1.228720 18 1 0 0.333937 2.412999 -0.978362 19 1 0 0.928608 -0.376194 2.170159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430343 1.405400 0.000000 4 C 2.806892 2.430888 1.407398 0.000000 5 C 2.418727 2.792342 2.428399 1.404076 0.000000 6 C 1.399495 2.420224 2.806888 2.431360 1.395118 7 H 4.022336 2.636895 2.161746 3.424938 4.575733 8 H 1.088953 2.156243 3.416277 3.895836 3.405668 9 H 2.153641 1.088557 2.163554 3.417453 3.880827 10 C 3.788327 2.505029 1.485779 2.510153 3.793197 11 C 4.306832 3.827143 2.550699 1.501537 2.491160 12 H 3.404015 3.881969 3.416819 2.163851 1.089718 13 H 2.160981 3.406581 3.895223 3.416465 2.156636 14 H 4.784777 4.334499 3.109527 2.158135 2.978222 15 S 5.031685 3.937314 2.720602 3.031624 4.360094 16 O 5.149621 4.340692 2.946354 2.496493 3.736800 17 O 4.960526 4.032182 3.098210 3.365314 4.427484 18 H 4.823536 4.563526 3.403412 2.174353 2.683325 19 H 4.351897 3.122156 2.146917 2.962190 4.246641 6 7 8 9 10 6 C 0.000000 7 H 4.816095 0.000000 8 H 2.160669 4.706163 0.000000 9 H 3.405362 2.395230 2.479393 0.000000 10 C 4.292610 1.104717 4.659939 2.712474 0.000000 11 C 3.785159 4.036177 5.395556 4.710026 2.965332 12 H 2.152578 5.536000 4.302404 4.970391 4.671051 13 H 1.088338 5.883540 2.489484 4.303709 5.380934 14 H 4.235405 4.530835 5.848105 5.189668 3.428288 15 S 5.203952 2.433884 5.985506 4.284614 1.832328 16 O 4.907429 3.622385 6.215648 4.998651 2.635183 17 O 5.126363 2.956375 5.833093 4.374391 2.664957 18 H 4.055041 4.948588 5.891292 5.510562 3.928896 19 H 4.806985 1.769810 5.206946 3.285590 1.107088 11 12 13 14 15 11 C 0.000000 12 H 2.679327 0.000000 13 H 4.646938 2.477482 0.000000 14 H 1.111125 3.049854 5.038243 0.000000 15 S 2.734909 4.962483 6.240339 3.433538 0.000000 16 O 1.431213 4.040943 5.855429 2.007645 1.670722 17 O 3.352569 5.010585 6.080381 4.315253 1.458550 18 H 1.110097 2.476057 4.749402 1.811658 3.377195 19 H 3.171475 5.056545 5.875684 3.269456 2.416501 16 17 18 19 16 O 0.000000 17 O 2.600263 0.000000 18 H 2.017243 3.662853 0.000000 19 H 2.837425 3.579582 4.248108 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865014 -0.898638 0.147562 2 6 0 1.642548 -1.429220 -0.264400 3 6 0 0.524534 -0.594332 -0.432196 4 6 0 0.641876 0.784338 -0.174769 5 6 0 1.871571 1.303759 0.260527 6 6 0 2.980045 0.470542 0.413456 7 1 0 -0.813621 -2.264722 -0.735979 8 1 0 3.728555 -1.551084 0.267680 9 1 0 1.553618 -2.497343 -0.454562 10 6 0 -0.774727 -1.168581 -0.867740 11 6 0 -0.494959 1.743217 -0.381575 12 1 0 1.963717 2.366866 0.481427 13 1 0 3.930984 0.884015 0.743962 14 1 0 -0.437577 2.202621 -1.391651 15 16 0 -2.140659 -0.392770 0.075537 16 8 0 -1.815562 1.193351 -0.336582 17 8 0 -1.903949 -0.654453 1.490761 18 1 0 -0.504083 2.545019 0.386113 19 1 0 -0.950369 -0.978744 -1.944195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112124 0.7717322 0.6464370 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9594381811 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006944 0.001808 -0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773081761110E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186403 -0.000136540 -0.000058803 2 6 -0.000087768 -0.000107863 -0.000053405 3 6 0.000007887 0.000396029 -0.000248531 4 6 0.000218575 -0.000411969 0.000645683 5 6 -0.000200523 0.000163972 0.000038483 6 6 0.000143764 0.000069894 -0.000150041 7 1 -0.000014728 -0.000105196 0.000013267 8 1 0.000007438 -0.000029108 -0.000069072 9 1 0.000004578 0.000014752 0.000027757 10 6 0.000207038 0.000071856 0.000189040 11 6 -0.000302126 0.000029327 -0.000636488 12 1 -0.000017221 0.000037139 0.000086845 13 1 -0.000000064 -0.000025338 -0.000030982 14 1 0.000091378 0.000376490 0.000215541 15 16 0.000081100 -0.000041440 -0.000262997 16 8 0.000352013 0.000333539 0.001081413 17 8 -0.000341792 -0.000616474 -0.000388124 18 1 -0.000252295 0.000002109 -0.000435444 19 1 -0.000083659 -0.000021178 0.000035859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081413 RMS 0.000272959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655457 RMS 0.000198594 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1973D-01 7.2558D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34989 Eigenvalues --- 0.35000 0.35181 0.39260 0.40627 0.41460 Eigenvalues --- 0.43602 0.44801 0.45440 0.45816 0.47082 Eigenvalues --- 0.94767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41016864D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80686 9.21662 -2.67950 -2.77255 1.04229 Iteration 1 RMS(Cart)= 0.05437382 RMS(Int)= 0.00241946 Iteration 2 RMS(Cart)= 0.00270492 RMS(Int)= 0.00101086 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00101085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R14 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46783 R15 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R16 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R17 2.70460 0.00047 0.00478 -0.00171 0.00256 2.70716 R18 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08857 A8 2.09560 -0.00022 0.00851 -0.00027 0.01017 2.10578 A9 2.10033 0.00017 -0.00961 0.00019 -0.01162 2.08871 A10 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08697 A11 2.13797 0.00035 -0.01388 0.00207 -0.01502 2.12295 A12 2.05957 -0.00034 0.01316 -0.00239 0.01328 2.07285 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09187 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A20 1.91487 -0.00040 -0.01536 0.00036 -0.01606 1.89881 A21 1.93638 0.00007 0.00651 -0.00110 0.00542 1.94180 A22 1.90972 -0.00001 0.00285 -0.00100 0.00254 1.91225 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A25 1.92852 0.00028 0.00032 0.00034 0.00174 1.93026 A26 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A27 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A28 1.80810 0.00004 0.01137 -0.00173 0.01081 1.81891 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.82159 0.00029 -0.01343 0.00259 -0.00896 1.81263 A31 1.70109 0.00024 0.00580 -0.00202 0.00122 1.70230 A32 1.87817 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A33 1.95853 0.00028 0.00569 -0.00043 0.00563 1.96416 A34 2.15561 -0.00026 0.01208 -0.00191 0.00486 2.16046 D1 0.01442 -0.00013 -0.00140 0.00002 -0.00128 0.01314 D2 -3.12437 -0.00003 0.00050 -0.00059 0.00001 -3.12436 D3 -3.13321 -0.00011 -0.00101 -0.00060 -0.00158 -3.13479 D4 0.01119 0.00000 0.00089 -0.00121 -0.00029 0.01089 D5 -0.00447 0.00004 0.00235 -0.00087 0.00147 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14002 0.00002 0.00196 -0.00025 0.00178 -3.13824 D8 -0.00401 0.00001 0.00120 -0.00003 0.00117 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13867 0.00015 0.00818 -0.00166 0.00674 -3.13194 D11 3.13277 -0.00003 -0.00370 0.00124 -0.00255 3.13022 D12 0.00012 0.00005 0.00628 -0.00105 0.00545 0.00556 D13 -0.01216 0.00007 0.00399 -0.00044 0.00355 -0.00861 D14 3.10082 0.00020 0.00403 -0.00371 0.00067 3.10149 D15 3.12047 -0.00001 -0.00608 0.00186 -0.00425 3.11622 D16 -0.04974 0.00012 -0.00604 -0.00141 -0.00713 -0.05687 D17 0.29679 -0.00008 -0.06989 0.00958 -0.06011 0.23668 D18 2.42453 -0.00032 -0.07396 0.00815 -0.06514 2.35939 D19 -1.77645 -0.00011 -0.07846 0.01042 -0.06813 -1.84458 D20 -2.83580 0.00000 -0.05980 0.00727 -0.05218 -2.88798 D21 -0.70806 -0.00024 -0.06387 0.00583 -0.05721 -0.76527 D22 1.37415 -0.00003 -0.06837 0.00811 -0.06020 1.31395 D23 0.02220 -0.00016 -0.00309 -0.00041 -0.00340 0.01880 D24 -3.11955 -0.00003 -0.00139 -0.00076 -0.00204 -3.12160 D25 -3.09206 -0.00030 -0.00254 0.00264 -0.00014 -3.09220 D26 0.04937 -0.00017 -0.00084 0.00229 0.00121 0.05058 D27 -1.64039 -0.00005 0.12586 -0.01147 0.11459 -1.52580 D28 0.41817 -0.00003 0.13801 -0.01359 0.12357 0.54174 D29 2.51339 -0.00010 0.12169 -0.01145 0.10926 2.62265 D30 1.47299 0.00009 0.12565 -0.01465 0.11156 1.58455 D31 -2.75163 0.00011 0.13781 -0.01678 0.12054 -2.63110 D32 -0.65641 0.00004 0.12148 -0.01463 0.10622 -0.55019 D33 -0.01393 0.00010 -0.00010 0.00108 0.00088 -0.01305 D34 3.13325 0.00011 0.00065 0.00086 0.00149 3.13473 D35 3.12783 -0.00002 -0.00180 0.00143 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00104 0.00121 0.00013 -0.00805 D37 0.99455 0.00021 0.02108 0.00199 0.02219 1.01673 D38 -1.03371 -0.00004 0.01361 0.00324 0.01660 -1.01711 D39 -3.13121 0.00004 0.01860 0.00080 0.01894 -3.11227 D40 1.12372 -0.00021 0.01114 0.00205 0.01335 1.13708 D41 -1.11853 0.00016 0.02168 0.00176 0.02321 -1.09532 D42 3.13640 -0.00009 0.01422 0.00301 0.01762 -3.12916 D43 0.10791 0.00002 -0.18920 0.02364 -0.16549 -0.05758 D44 2.23101 0.00020 -0.18299 0.02269 -0.16098 2.07002 D45 -2.05573 0.00033 -0.18407 0.02367 -0.16032 -2.21605 D46 -0.73540 -0.00019 0.10933 -0.01730 0.09290 -0.64250 D47 1.22858 -0.00057 0.10965 -0.01824 0.09131 1.31989 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194817 0.001800 NO RMS Displacement 0.054575 0.001200 NO Predicted change in Energy=-1.653530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827556 -1.064483 0.080358 2 6 0 -1.590968 -1.390619 0.638548 3 6 0 -0.534893 -0.465223 0.610495 4 6 0 -0.726351 0.792272 0.007907 5 6 0 -1.967700 1.102662 -0.567213 6 6 0 -3.016665 0.183026 -0.525214 7 1 0 0.892646 -1.887884 1.398189 8 1 0 -3.644471 -1.784016 0.110907 9 1 0 -1.443468 -2.368050 1.094227 10 6 0 0.788203 -0.808425 1.191299 11 6 0 0.354282 1.832638 -0.002210 12 1 0 -2.116308 2.067297 -1.051681 13 1 0 -3.978670 0.433884 -0.968085 14 1 0 0.309085 2.451970 0.918863 15 16 0 2.101643 -0.276292 0.025417 16 8 0 1.700525 1.343757 -0.031717 17 8 0 1.861905 -0.956337 -1.241639 18 1 0 0.291881 2.493435 -0.891864 19 1 0 0.950047 -0.289472 2.155090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428263 1.404436 0.000000 4 C 2.804968 2.431108 1.407502 0.000000 5 C 2.419755 2.795038 2.428620 1.402873 0.000000 6 C 1.399556 2.421428 2.805219 2.429184 1.395644 7 H 4.031696 2.644365 2.163861 3.425971 4.581239 8 H 1.089042 2.156395 3.414422 3.894007 3.406511 9 H 2.154743 1.088472 2.163390 3.417892 3.883432 10 C 3.791236 2.510964 1.485161 2.501304 3.786769 11 C 4.303976 3.818894 2.538937 1.500077 2.498738 12 H 3.405206 3.884590 3.417215 2.163422 1.089639 13 H 2.160880 3.407522 3.893573 3.414466 2.156841 14 H 4.786131 4.295844 3.052443 2.157908 3.035261 15 S 4.992120 3.905513 2.707274 3.023192 4.337312 16 O 5.129882 4.331281 2.946512 2.489063 3.714937 17 O 4.873440 3.955507 3.068588 3.364234 4.400023 18 H 4.830619 4.579647 3.419692 2.177232 2.673080 19 H 4.378977 3.157401 2.149816 2.931020 4.226372 6 7 8 9 10 6 C 0.000000 7 H 4.823988 0.000000 8 H 2.160566 4.717342 0.000000 9 H 3.406689 2.404242 2.480409 0.000000 10 C 4.290269 1.104058 4.665579 2.724373 0.000000 11 C 3.789199 4.011638 5.392866 4.698921 2.930523 12 H 2.153668 5.540679 4.303429 4.972920 4.662287 13 H 1.088356 5.892333 2.488975 4.304790 5.378601 14 H 4.277158 4.405069 5.850383 5.131744 3.306653 15 S 5.168292 2.437910 5.941243 4.252719 1.835094 16 O 4.882900 3.625025 6.194537 4.992990 2.638178 17 O 5.060816 2.962421 5.730149 4.286571 2.663438 18 H 4.052024 4.980083 5.898899 5.530826 3.935503 19 H 4.810622 1.769496 5.246136 3.342878 1.106525 11 12 13 14 15 11 C 0.000000 12 H 2.694488 0.000000 13 H 4.654449 2.478592 0.000000 14 H 1.110852 3.148579 5.100794 0.000000 15 S 2.738909 4.944053 6.201742 3.384513 0.000000 16 O 1.432566 4.016472 5.827342 2.016889 1.669946 17 O 3.404041 5.000462 6.009980 4.323839 1.457864 18 H 1.109969 2.450818 4.741853 1.811284 3.433370 19 H 3.084191 5.023970 5.879602 3.074833 2.421127 16 17 18 19 16 O 0.000000 17 O 2.603918 0.000000 18 H 2.011440 3.806343 0.000000 19 H 2.830685 3.579660 4.178718 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839783 -0.909770 0.151108 2 6 0 1.621313 -1.424836 -0.292883 3 6 0 0.515949 -0.576676 -0.469621 4 6 0 0.639707 0.796820 -0.188101 5 6 0 1.863851 1.300925 0.276013 6 6 0 2.961754 0.454636 0.437950 7 1 0 -0.833481 -2.219823 -0.871371 8 1 0 3.695001 -1.571563 0.280116 9 1 0 1.526473 -2.489322 -0.499392 10 6 0 -0.788027 -1.118265 -0.930090 11 6 0 -0.496568 1.750850 -0.409323 12 1 0 1.960591 2.359957 0.513513 13 1 0 3.909849 0.854625 0.792413 14 1 0 -0.488426 2.133118 -1.452298 15 16 0 -2.125160 -0.392497 0.096023 16 8 0 -1.813733 1.212942 -0.242057 17 8 0 -1.844381 -0.735752 1.484802 18 1 0 -0.467904 2.607790 0.295563 19 1 0 -0.981213 -0.854462 -1.987202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871231 0.7813235 0.6543139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3125375098 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011089 -0.002666 0.000097 Ang= -1.31 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) = -0.772021459472E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193241 -0.000042752 -0.000044748 2 6 -0.000173328 -0.000198819 -0.000045189 3 6 0.000009700 -0.000124349 0.000176274 4 6 -0.000226401 0.000103152 0.000508623 5 6 -0.000388429 0.000121920 -0.000160806 6 6 0.000121139 0.000002448 -0.000083504 7 1 -0.000055331 -0.000117869 0.000021976 8 1 0.000014641 -0.000006576 -0.000050176 9 1 -0.000004350 0.000029637 0.000021723 10 6 0.000285482 -0.000276796 0.000179942 11 6 -0.000167973 0.000375108 -0.000642659 12 1 -0.000016895 0.000012730 0.000069518 13 1 0.000009668 -0.000036311 -0.000022126 14 1 0.000085465 0.000263632 0.000139201 15 16 0.000180292 -0.000180997 0.000019564 16 8 0.000682365 0.000672849 0.000609921 17 8 -0.000239830 -0.000539199 -0.000419915 18 1 -0.000183795 0.000041678 -0.000275745 19 1 -0.000125663 -0.000099485 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682365 RMS 0.000251608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908027 RMS 0.000208254 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01447 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24445 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33132 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39721 0.41453 Eigenvalues --- 0.43782 0.45082 0.45795 0.46229 0.57843 Eigenvalues --- 0.92267 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37904 -0.37391 -0.37107 0.27481 0.26480 D27 D30 D29 D32 D46 1 0.25737 0.24737 0.24429 0.23429 0.22871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94616622D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32810 0.00000 0.00000 0.00000 0.67190 Iteration 1 RMS(Cart)= 0.11435587 RMS(Int)= 0.24416010 Iteration 2 RMS(Cart)= 0.09667030 RMS(Int)= 0.17436347 Iteration 3 RMS(Cart)= 0.06955319 RMS(Int)= 0.11023273 Iteration 4 RMS(Cart)= 0.06654588 RMS(Int)= 0.05570258 Iteration 5 RMS(Cart)= 0.03829445 RMS(Int)= 0.03367506 Iteration 6 RMS(Cart)= 0.00721693 RMS(Int)= 0.03324109 Iteration 7 RMS(Cart)= 0.00024404 RMS(Int)= 0.03324068 Iteration 8 RMS(Cart)= 0.00001063 RMS(Int)= 0.03324068 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03324068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00045 0.01246 2.65724 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00393 -0.01118 2.64862 R7 2.80655 0.00011 0.00056 0.00527 0.03845 2.84499 R8 2.65105 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82814 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R14 3.46783 0.00014 0.00156 -0.03627 -0.00854 3.45928 R15 2.09103 -0.00007 -0.00071 0.00425 0.00355 2.09458 R16 2.09921 0.00026 0.00009 0.00284 0.00294 2.10214 R17 2.70716 0.00073 0.00190 -0.00973 -0.03732 2.66983 R18 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R19 3.15574 0.00091 0.00234 0.01816 0.00766 3.16340 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09635 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00587 2.10535 A5 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A8 2.10578 -0.00018 -0.00026 -0.07535 -0.02856 2.07722 A9 2.08871 0.00019 -0.00004 0.08333 0.03774 2.12645 A10 2.08697 -0.00014 -0.00031 -0.01460 0.00984 2.09680 A11 2.12295 0.00025 0.00087 0.11962 0.01452 2.13747 A12 2.07285 -0.00011 -0.00036 -0.10408 -0.02405 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 1.96438 0.00007 0.00092 -0.02677 -0.01182 1.95256 A20 1.89881 -0.00032 -0.00545 0.08483 0.05932 1.95813 A21 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A22 1.91225 0.00009 0.00204 -0.00911 0.00173 1.91398 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.88882 0.00024 0.00201 -0.01499 -0.00963 1.87919 A25 1.93026 0.00020 0.00247 -0.00355 0.05627 1.98652 A26 2.02688 -0.00027 -0.00110 0.08322 -0.08361 1.94327 A27 1.95821 -0.00013 -0.00140 -0.05645 -0.04089 1.91732 A28 1.81891 -0.00001 -0.00122 -0.08516 -0.02993 1.78898 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A30 1.81263 0.00024 0.00097 0.06085 0.11161 1.92424 A31 1.70230 0.00044 -0.00140 -0.01986 -0.11262 1.58968 A32 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A33 1.96416 0.00011 0.00407 -0.02142 -0.00640 1.95775 A34 2.16046 -0.00031 -0.00169 -0.02444 -0.18479 1.97567 D1 0.01314 -0.00007 -0.00343 -0.01217 -0.01595 -0.00282 D2 -3.12436 0.00000 -0.00344 -0.01883 -0.02364 3.13519 D3 -3.13479 -0.00007 -0.00377 -0.00967 -0.01309 3.13531 D4 0.01089 0.00000 -0.00378 -0.01633 -0.02077 -0.00987 D5 -0.00299 0.00002 0.00217 0.00208 0.00494 0.00195 D6 3.13241 0.00000 0.00148 0.00526 0.00714 3.13955 D7 -3.13824 0.00002 0.00251 -0.00043 0.00207 -3.13618 D8 -0.00284 0.00000 0.00182 0.00275 0.00426 0.00142 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03355 -0.03114 3.12011 D11 3.13022 -0.00002 0.00032 0.01750 0.01787 -3.13509 D12 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01790 D13 -0.00861 0.00003 0.00404 0.00071 0.00643 -0.00218 D14 3.10149 0.00022 0.01347 0.03402 0.05400 -3.12770 D15 3.11622 -0.00008 -0.00109 0.04310 0.04831 -3.11865 D16 -0.05687 0.00011 0.00834 0.07641 0.09588 0.03901 D17 0.23668 -0.00007 -0.01436 0.35262 0.34121 0.57789 D18 2.35939 -0.00013 -0.01497 0.38269 0.37811 2.73750 D19 -1.84458 -0.00004 -0.01544 0.39951 0.38210 -1.46248 D20 -2.88798 0.00004 -0.00918 0.30912 0.29918 -2.58879 D21 -0.76527 -0.00002 -0.00979 0.33919 0.33609 -0.42918 D22 1.31395 0.00007 -0.01026 0.35600 0.34008 1.65402 D23 0.01880 -0.00008 -0.00533 -0.01070 -0.01744 0.00137 D24 -3.12160 0.00001 -0.00539 -0.02004 -0.02587 3.13572 D25 -3.09220 -0.00028 -0.01450 -0.04706 -0.06330 3.12768 D26 0.05058 -0.00018 -0.01457 -0.05640 -0.07173 -0.02115 D27 -1.52580 -0.00010 -0.00511 -0.82382 -0.81385 -2.33965 D28 0.54174 -0.00015 -0.00560 -0.88056 -0.86996 -0.32822 D29 2.62265 -0.00013 -0.00622 -0.78199 -0.81417 1.80848 D30 1.58455 0.00009 0.00425 -0.78924 -0.76695 0.81760 D31 -2.63110 0.00004 0.00376 -0.84598 -0.82306 2.82903 D32 -0.55019 0.00006 0.00314 -0.74741 -0.76726 -1.31745 D33 -0.01305 0.00006 0.00223 0.00935 0.01182 -0.00123 D34 3.13473 0.00008 0.00292 0.00619 0.00963 -3.13882 D35 3.12736 -0.00003 0.00230 0.01866 0.02023 -3.13559 D36 -0.00805 -0.00001 0.00298 0.01549 0.01805 0.01000 D37 1.01673 0.00006 0.00883 -0.07708 -0.09879 0.91794 D38 -1.01711 -0.00012 0.00574 -0.04992 -0.04915 -1.06626 D39 -3.11227 -0.00001 0.00774 -0.06097 -0.07195 3.09896 D40 1.13708 -0.00019 0.00464 -0.03381 -0.02232 1.11476 D41 -1.09532 0.00011 0.00980 -0.08105 -0.08662 -1.18194 D42 -3.12916 -0.00007 0.00671 -0.05389 -0.03698 3.11704 D43 -0.05758 0.00007 0.00664 1.21434 1.16526 1.10768 D44 2.07002 0.00015 0.00821 1.19745 1.16793 -3.04523 D45 -2.21605 0.00022 0.00838 1.18866 1.19102 -1.02503 D46 -0.64250 -0.00011 -0.00864 -0.73269 -0.67981 -1.32231 D47 1.31989 -0.00030 -0.01091 -0.73279 -0.73231 0.58758 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460952 0.001800 NO RMS Displacement 0.347911 0.001200 NO Predicted change in Energy=-8.128639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884877 -1.023342 0.179215 2 6 0 -1.623888 -1.397595 0.644150 3 6 0 -0.531084 -0.512705 0.547231 4 6 0 -0.726859 0.753726 -0.020459 5 6 0 -2.000356 1.129456 -0.488105 6 6 0 -3.075143 0.248507 -0.389519 7 1 0 0.966710 -2.032772 0.971389 8 1 0 -3.721797 -1.715676 0.252927 9 1 0 -1.481646 -2.381086 1.089445 10 6 0 0.807211 -0.943289 1.085851 11 6 0 0.383695 1.744799 -0.176090 12 1 0 -2.149118 2.117303 -0.923792 13 1 0 -4.058128 0.540657 -0.754252 14 1 0 0.114755 2.775105 0.145761 15 16 0 2.191361 -0.032949 0.307126 16 8 0 1.472017 1.434492 0.669671 17 8 0 2.158846 -0.325048 -1.128516 18 1 0 0.716678 1.775239 -1.236024 19 1 0 0.844789 -0.744684 2.175667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.436498 1.409483 0.000000 4 C 2.802656 2.423747 1.401587 0.000000 5 C 2.421204 2.794586 2.434619 1.407714 0.000000 6 C 1.406151 2.425751 2.815879 2.430203 1.393182 7 H 4.059705 2.687328 2.175753 3.408300 4.575290 8 H 1.088667 2.157650 3.422631 3.891316 3.406943 9 H 2.154308 1.088933 2.165275 3.410079 3.883507 10 C 3.802619 2.512317 1.505506 2.541093 3.828320 11 C 4.297954 3.818091 2.540932 1.496588 2.481874 12 H 3.409049 3.884433 3.420363 2.167527 1.089861 13 H 2.166558 3.411433 3.904288 3.417778 2.156837 14 H 4.840156 4.547823 3.374608 2.195886 2.753841 15 S 5.173532 4.065952 2.774802 3.040095 4.421998 16 O 5.026332 4.195950 2.796244 2.403076 3.672991 17 O 5.257082 4.312978 3.174755 3.273964 4.452490 18 H 4.775579 4.368086 3.157783 2.145900 2.891140 19 H 4.239561 2.977616 2.144445 3.088410 4.324688 6 7 8 9 10 6 C 0.000000 7 H 4.836618 0.000000 8 H 2.165390 4.753823 0.000000 9 H 3.411939 2.475825 2.482098 0.000000 10 C 4.320852 1.107030 4.669289 2.702988 0.000000 11 C 3.774652 3.990821 5.386465 4.701490 2.999612 12 H 2.152990 5.524782 4.306938 4.973344 4.705929 13 H 1.088413 5.903335 2.493705 4.309764 5.409214 14 H 4.104348 4.952087 5.907430 5.479539 3.897399 15 S 5.319830 2.437275 6.148166 4.429081 1.830574 16 O 4.817168 3.516858 6.088755 4.843447 2.503800 17 O 5.316928 2.957552 6.198725 4.732846 2.666938 18 H 4.174372 4.408643 5.839822 5.245520 3.576267 19 H 4.788786 1.767575 5.049105 3.044666 1.108402 11 12 13 14 15 11 C 0.000000 12 H 2.667013 0.000000 13 H 4.638321 2.481709 0.000000 14 H 1.112406 2.588777 4.818271 0.000000 15 S 2.580996 4.997850 6.364878 3.496212 0.000000 16 O 1.412815 4.014719 5.780052 1.978354 1.674001 17 O 2.888345 4.956364 6.288107 3.925944 1.465417 18 H 1.111424 2.902979 4.955308 1.808694 2.797417 19 H 3.455559 5.173112 5.854496 4.128242 2.410657 16 17 18 19 16 O 0.000000 17 O 2.607909 0.000000 18 H 2.078056 2.550021 0.000000 19 H 2.722177 3.580568 4.243354 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950186 -0.833812 0.132996 2 6 0 1.719449 -1.441619 -0.116365 3 6 0 0.547568 -0.667693 -0.236265 4 6 0 0.633312 0.725114 -0.105180 5 6 0 1.876423 1.336235 0.145550 6 6 0 3.029944 0.563977 0.263705 7 1 0 -0.803837 -2.365227 -0.075060 8 1 0 3.849136 -1.440193 0.229882 9 1 0 1.662472 -2.523825 -0.222949 10 6 0 -0.756635 -1.358607 -0.533323 11 6 0 -0.565036 1.616435 -0.201531 12 1 0 1.939171 2.420068 0.241278 13 1 0 3.989375 1.038895 0.460144 14 1 0 -0.409194 2.510789 -0.844410 15 16 0 -2.200820 -0.369548 0.002489 16 8 0 -1.641550 0.963153 -0.842145 17 8 0 -2.097378 -0.188305 1.452971 18 1 0 -0.868153 1.952445 0.813595 19 1 0 -0.845690 -1.519139 -1.626416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708940 0.7489135 0.6345445 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9108000643 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074017 0.012269 -0.001799 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741158938357E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001628102 0.003636240 -0.001395150 2 6 0.000103148 0.001010970 -0.000141354 3 6 0.006079056 -0.005833584 0.003657758 4 6 -0.009224734 0.001295541 -0.000800249 5 6 -0.000192628 -0.001985930 0.001282866 6 6 0.000840902 -0.004211200 0.001440075 7 1 -0.001399162 0.001217941 -0.000933741 8 1 0.000227573 0.000303088 0.000094070 9 1 -0.000107832 0.000212536 -0.000447408 10 6 -0.006456480 -0.004989263 -0.003262593 11 6 -0.007653851 0.009656031 -0.003724715 12 1 0.000313541 -0.000551432 -0.000100461 13 1 0.000256666 -0.000260946 0.000313619 14 1 -0.001898775 -0.001103512 -0.000216990 15 16 0.002896176 -0.017511750 0.006928440 16 8 0.012288022 0.014013505 -0.000959571 17 8 0.000726975 0.003125308 -0.000166480 18 1 0.001490431 0.001376368 -0.001432578 19 1 0.000082871 0.000600090 -0.000135539 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511750 RMS 0.004584819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014012297 RMS 0.002968534 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51966. Iteration 1 RMS(Cart)= 0.09266959 RMS(Int)= 0.06923138 Iteration 2 RMS(Cart)= 0.06304492 RMS(Int)= 0.01336683 Iteration 3 RMS(Cart)= 0.01320304 RMS(Int)= 0.00616198 Iteration 4 RMS(Cart)= 0.00022551 RMS(Int)= 0.00615902 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615902 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64862 0.00677 0.00571 0.00000 0.00735 2.65596 R7 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.82814 0.00994 0.00486 0.00000 0.00924 2.83738 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R14 3.45928 0.00132 0.00172 0.00000 -0.00211 3.45717 R15 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R16 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 R17 2.66983 0.01395 0.01807 0.00000 0.02326 2.69310 R18 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 3.16340 0.01401 -0.00322 0.00000 -0.00227 3.16114 R20 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09635 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07722 -0.00437 0.00955 0.00000 0.00089 2.07811 A9 2.12645 0.00496 -0.01357 0.00000 -0.00491 2.12155 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04037 A13 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.95256 -0.00092 0.00379 0.00000 0.00150 1.95406 A20 1.95813 0.00144 -0.02248 0.00000 -0.01893 1.93920 A21 1.90780 -0.00093 0.01485 0.00000 0.01540 1.92320 A22 1.91398 0.00049 -0.00222 0.00000 -0.00469 1.90929 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.87919 -0.00093 0.00336 0.00000 0.00375 1.88294 A25 1.98652 0.00106 -0.03015 0.00000 -0.03837 1.94816 A26 1.94327 -0.00358 0.04837 0.00000 0.07964 2.02291 A27 1.91732 0.00012 0.01813 0.00000 0.01173 1.92905 A28 1.78898 0.00215 0.00993 0.00000 -0.00041 1.78858 A29 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.92424 0.00070 -0.05334 0.00000 -0.06287 1.86137 A31 1.58968 0.00323 0.05789 0.00000 0.07470 1.66438 A32 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A33 1.95775 -0.00412 0.00040 0.00000 -0.00139 1.95636 A34 1.97567 0.00052 0.09351 0.00000 0.12711 2.10278 D1 -0.00282 0.00007 0.00896 0.00000 0.00889 0.00608 D2 3.13519 0.00022 0.01228 0.00000 0.01264 -3.13536 D3 3.13531 0.00003 0.00762 0.00000 0.00742 -3.14046 D4 -0.00987 0.00018 0.01094 0.00000 0.01116 0.00129 D5 0.00195 -0.00004 -0.00334 0.00000 -0.00361 -0.00166 D6 3.13955 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D7 -3.13618 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D8 0.00142 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D10 3.12011 0.00016 0.01268 0.00000 0.01356 3.13367 D11 -3.13509 -0.00014 -0.00796 0.00000 -0.00783 3.14026 D12 -0.01790 0.00001 0.00936 0.00000 0.00982 -0.00808 D13 -0.00218 -0.00013 -0.00519 0.00000 -0.00586 -0.00804 D14 -3.12770 0.00082 -0.02841 0.00000 -0.03046 3.12503 D15 -3.11865 -0.00015 -0.02290 0.00000 -0.02405 3.14048 D16 0.03901 0.00080 -0.04612 0.00000 -0.04866 -0.00964 D17 0.57789 -0.00027 -0.14608 0.00000 -0.14709 0.43080 D18 2.73750 0.00076 -0.16264 0.00000 -0.16612 2.57138 D19 -1.46248 -0.00010 -0.16316 0.00000 -0.16334 -1.62582 D20 -2.58879 -0.00020 -0.12836 0.00000 -0.12890 -2.71769 D21 -0.42918 0.00084 -0.14492 0.00000 -0.14794 -0.57712 D22 1.65402 -0.00003 -0.14544 0.00000 -0.14516 1.50887 D23 0.00137 0.00016 0.01083 0.00000 0.01116 0.01253 D24 3.13572 0.00044 0.01451 0.00000 0.01440 -3.13306 D25 3.12768 -0.00075 0.03297 0.00000 0.03441 -3.12109 D26 -0.02115 -0.00047 0.03665 0.00000 0.03765 0.01650 D27 -2.33965 -0.00125 0.36338 0.00000 0.36033 -1.97932 D28 -0.32822 -0.00025 0.38787 0.00000 0.38743 0.05922 D29 1.80848 -0.00169 0.36632 0.00000 0.37064 2.17913 D30 0.81760 -0.00028 0.34059 0.00000 0.33635 1.15395 D31 2.82903 0.00071 0.36507 0.00000 0.36346 -3.09070 D32 -1.31745 -0.00073 0.34352 0.00000 0.34667 -0.97079 D33 -0.00123 -0.00008 -0.00660 0.00000 -0.00644 -0.00767 D34 -3.13882 -0.00004 -0.00578 0.00000 -0.00591 3.13845 D35 -3.13559 -0.00036 -0.01027 0.00000 -0.00967 3.13792 D36 0.01000 -0.00032 -0.00945 0.00000 -0.00915 0.00085 D37 0.91794 -0.00278 0.03981 0.00000 0.04496 0.96290 D38 -1.06626 0.00043 0.01692 0.00000 0.01813 -1.04813 D39 3.09896 -0.00257 0.02755 0.00000 0.03016 3.12912 D40 1.11476 0.00064 0.00466 0.00000 0.00333 1.11809 D41 -1.18194 -0.00190 0.03295 0.00000 0.03499 -1.14695 D42 3.11704 0.00131 0.01006 0.00000 0.00816 3.12520 D43 1.10768 -0.00574 -0.51954 0.00000 -0.51480 0.59288 D44 -3.04523 -0.00500 -0.52327 0.00000 -0.51920 2.71875 D45 -1.02503 -0.00394 -0.53562 0.00000 -0.53776 -1.56279 D46 -1.32231 0.00473 0.30499 0.00000 0.29576 -1.02654 D47 0.58758 0.00561 0.33310 0.00000 0.33168 0.91926 Item Value Threshold Converged? Maximum Force 0.014012 0.000450 NO RMS Force 0.002969 0.000300 NO Maximum Displacement 0.712650 0.001800 NO RMS Displacement 0.158845 0.001200 NO Predicted change in Energy=-3.826806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859715 -1.040972 0.139931 2 6 0 -1.608907 -1.394345 0.644331 3 6 0 -0.528143 -0.494712 0.577815 4 6 0 -0.718577 0.769814 -0.005336 5 6 0 -1.981291 1.112870 -0.521435 6 6 0 -3.047197 0.217960 -0.446702 7 1 0 0.909978 -2.005089 1.157006 8 1 0 -3.689464 -1.743650 0.197194 9 1 0 -1.465963 -2.375517 1.094018 10 6 0 0.792898 -0.905644 1.137841 11 6 0 0.361635 1.807755 -0.106584 12 1 0 -2.130692 2.089409 -0.981528 13 1 0 -4.021268 0.493753 -0.846303 14 1 0 0.136499 2.696043 0.522879 15 16 0 2.170157 -0.164492 0.188756 16 8 0 1.648339 1.415171 0.363792 17 8 0 2.057485 -0.630895 -1.192104 18 1 0 0.493330 2.131248 -1.160975 19 1 0 0.884062 -0.568568 2.189083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434414 1.407769 0.000000 4 C 2.807939 2.428650 1.405474 0.000000 5 C 2.418278 2.789948 2.429879 1.406588 0.000000 6 C 1.401498 2.420447 2.811258 2.433478 1.393773 7 H 4.021760 2.642087 2.164461 3.421011 4.571462 8 H 1.088815 2.156540 3.420332 3.896754 3.404995 9 H 2.152636 1.088738 2.164116 3.414714 3.878672 10 C 3.788894 2.500209 1.492529 2.529539 3.810999 11 C 4.307333 3.834104 2.561535 1.501477 2.478764 12 H 3.404178 3.879719 3.417221 2.165260 1.089786 13 H 2.162693 3.406816 3.899628 3.419240 2.156468 14 H 4.805126 4.448873 3.259707 2.172677 2.842897 15 S 5.105900 4.000176 2.746130 3.042266 4.401198 16 O 5.138609 4.310653 2.903538 2.480934 3.748230 17 O 5.110904 4.171064 3.136340 3.328201 4.449969 18 H 4.795649 4.484232 3.310961 2.158176 2.751337 19 H 4.293956 3.046811 2.143820 3.029058 4.287702 6 7 8 9 10 6 C 0.000000 7 H 4.813841 0.000000 8 H 2.162181 4.705790 0.000000 9 H 3.405913 2.405469 2.479417 0.000000 10 C 4.303439 1.105828 4.656032 2.695348 0.000000 11 C 3.776674 4.054025 5.395940 4.720310 3.016142 12 H 2.151358 5.530273 4.302499 4.968433 4.691422 13 H 1.088374 5.880021 2.490974 4.304317 5.391784 14 H 4.149326 4.806353 5.869833 5.349281 3.712302 15 S 5.269806 2.431739 6.068687 4.350804 1.829456 16 O 4.913072 3.587832 6.204679 4.959982 2.591739 17 O 5.228188 2.953556 6.016294 4.548048 2.665203 18 H 4.087320 4.759823 5.861333 5.406918 3.820603 19 H 4.797998 1.769025 5.124996 3.160198 1.107719 11 12 13 14 15 11 C 0.000000 12 H 2.656417 0.000000 13 H 4.635044 2.477636 0.000000 14 H 1.111740 2.787724 4.900181 0.000000 15 S 2.692161 4.994691 6.311765 3.525629 0.000000 16 O 1.425126 4.067624 5.870076 1.987864 1.672802 17 O 3.162479 4.998522 6.191579 4.207121 1.461848 18 H 1.110734 2.630484 4.812692 1.811542 3.147054 19 H 3.345135 5.119215 5.865523 3.740691 2.412183 16 17 18 19 16 O 0.000000 17 O 2.602806 0.000000 18 H 2.042481 3.174427 0.000000 19 H 2.801968 3.579557 4.320251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910404 -0.871328 0.138568 2 6 0 1.681493 -1.436746 -0.198916 3 6 0 0.536426 -0.630748 -0.343848 4 6 0 0.639935 0.756524 -0.143547 5 6 0 1.881712 1.316159 0.207577 6 6 0 3.011459 0.511362 0.343882 7 1 0 -0.792032 -2.337703 -0.423810 8 1 0 3.790327 -1.503346 0.247231 9 1 0 1.606031 -2.512046 -0.351839 10 6 0 -0.759089 -1.271681 -0.715986 11 6 0 -0.514544 1.704719 -0.293669 12 1 0 1.964152 2.390383 0.371529 13 1 0 3.968552 0.954165 0.613055 14 1 0 -0.369304 2.394058 -1.153718 15 16 0 -2.171852 -0.390188 0.041630 16 8 0 -1.775631 1.108846 -0.586202 17 8 0 -1.999192 -0.441743 1.492330 18 1 0 -0.651757 2.301138 0.633255 19 1 0 -0.894529 -1.250030 -1.815180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760261 0.7572201 0.6365000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9007439878 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 0.004434 -0.000686 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034224 -0.005758 0.001004 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776504531761E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530376 0.000884972 -0.000443258 2 6 0.000024719 0.000319102 -0.000126980 3 6 0.001826478 -0.001045213 0.000616442 4 6 -0.001925070 -0.000572290 0.002073176 5 6 0.000024347 -0.000355457 0.000569892 6 6 0.000334242 -0.001156181 0.000252792 7 1 -0.000371709 0.000264023 -0.000349419 8 1 0.000068748 0.000080424 0.000028595 9 1 -0.000031580 0.000015947 -0.000135970 10 6 -0.002008888 -0.000660216 -0.001300879 11 6 -0.000704697 0.001539241 -0.002175024 12 1 0.000105353 -0.000120291 -0.000074367 13 1 0.000077544 -0.000059251 0.000081192 14 1 -0.000286206 -0.000198263 0.000246177 15 16 -0.000531448 -0.004156476 0.001277642 16 8 0.002231578 0.003895418 0.000233441 17 8 0.000211864 0.000609445 -0.000109255 18 1 0.000354662 0.000423689 -0.000734685 19 1 0.000069687 0.000291376 0.000070487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156476 RMS 0.001120797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605486 RMS 0.000724173 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23067 Eigenvalues --- 0.24278 0.24713 0.32493 0.32540 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39553 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46437 0.50138 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86262711D-04 EMin= 2.77140349D-04 Quartic linear search produced a step of -0.10430. Iteration 1 RMS(Cart)= 0.01810382 RMS(Int)= 0.00053848 Iteration 2 RMS(Cart)= 0.00027839 RMS(Int)= 0.00049482 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00206 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R9 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00027 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R14 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R15 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R17 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R18 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R19 3.16114 0.00361 -0.00041 0.00730 0.00703 3.16816 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08351 0.00015 0.00039 0.00000 0.00043 2.08394 A8 2.07811 -0.00100 0.00182 -0.00553 -0.00437 2.07374 A9 2.12155 0.00085 -0.00221 0.00549 0.00391 2.12546 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A14 2.09039 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95406 -0.00040 0.00060 -0.00325 -0.00284 1.95123 A20 1.93920 0.00004 -0.00254 0.00629 0.00402 1.94323 A21 1.92320 0.00011 0.00137 -0.00281 -0.00138 1.92182 A22 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.88294 -0.00024 0.00028 -0.00243 -0.00215 1.88079 A25 1.94816 -0.00011 -0.00205 0.00198 -0.00077 1.94739 A26 2.02291 -0.00096 0.00140 -0.00824 -0.00433 2.01858 A27 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A28 1.78858 0.00003 0.00204 -0.00393 -0.00271 1.78586 A29 1.90581 0.00003 0.00018 0.00153 0.00186 1.90767 A30 1.86137 0.00054 -0.00415 0.00966 0.00472 1.86609 A31 1.66438 0.00129 0.00383 -0.00108 0.00413 1.66850 A32 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A33 1.95636 -0.00078 0.00023 -0.00444 -0.00437 1.95199 A34 2.10278 -0.00162 0.00551 -0.01726 -0.00900 2.09378 D1 0.00608 0.00001 0.00087 -0.00339 -0.00253 0.00355 D2 -3.13536 0.00015 0.00115 -0.00272 -0.00155 -3.13691 D3 -3.14046 -0.00003 0.00076 -0.00206 -0.00131 3.14141 D4 0.00129 0.00010 0.00103 -0.00139 -0.00034 0.00095 D5 -0.00166 -0.00003 -0.00029 0.00155 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00090 3.13630 D7 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00051 0.00108 0.00060 -0.00057 D10 3.13367 0.00030 0.00113 -0.00401 -0.00283 3.13084 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00037 3.13989 D12 -0.00808 0.00016 0.00086 -0.00468 -0.00380 -0.01188 D13 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D14 3.12503 0.00048 -0.00253 0.02383 0.02119 -3.13697 D15 3.14048 -0.00032 -0.00209 0.00829 0.00614 -3.13657 D16 -0.00964 0.00022 -0.00418 0.02909 0.02476 0.01512 D17 0.43080 -0.00003 -0.01398 0.02547 0.01144 0.44224 D18 2.57138 0.00007 -0.01532 0.02815 0.01262 2.58399 D19 -1.62582 -0.00013 -0.01571 0.02731 0.01161 -1.61421 D20 -2.71769 0.00024 -0.01232 0.02024 0.00790 -2.70979 D21 -0.57712 0.00034 -0.01366 0.02292 0.00908 -0.56803 D22 1.50887 0.00014 -0.01405 0.02209 0.00808 1.51695 D23 0.01253 0.00003 0.00101 -0.00488 -0.00387 0.00866 D24 -3.13306 0.00021 0.00141 0.00117 0.00256 -3.13050 D25 -3.12109 -0.00047 0.00303 -0.02436 -0.02124 3.14086 D26 0.01650 -0.00029 0.00343 -0.01831 -0.01481 0.00169 D27 -1.97932 -0.00035 0.03535 -0.08142 -0.04630 -2.02563 D28 0.05922 -0.00106 0.03744 -0.09077 -0.05337 0.00584 D29 2.17913 -0.00066 0.03487 -0.08437 -0.04914 2.12999 D30 1.15395 0.00016 0.03328 -0.06112 -0.02814 1.12580 D31 -3.09070 -0.00055 0.03537 -0.07047 -0.03521 -3.12591 D32 -0.97079 -0.00014 0.03279 -0.06407 -0.03098 -1.00177 D33 -0.00767 0.00000 -0.00065 0.00259 0.00195 -0.00572 D34 3.13845 0.00003 -0.00054 0.00285 0.00230 3.14075 D35 3.13792 -0.00018 -0.00105 -0.00345 -0.00446 3.13345 D36 0.00085 -0.00015 -0.00094 -0.00319 -0.00412 -0.00326 D37 0.96290 -0.00001 0.00330 -0.01755 -0.01382 0.94908 D38 -1.04813 0.00028 0.00150 -0.01264 -0.01105 -1.05918 D39 3.12912 -0.00030 0.00238 -0.01713 -0.01450 3.11462 D40 1.11809 -0.00001 0.00059 -0.01222 -0.01174 1.10636 D41 -1.14695 -0.00002 0.00296 -0.01634 -0.01318 -1.16013 D42 3.12520 0.00027 0.00117 -0.01143 -0.01041 3.11479 D43 0.59288 -0.00018 -0.05058 0.09270 0.04252 0.63540 D44 2.71875 -0.00084 -0.05087 0.08775 0.03725 2.75600 D45 -1.56279 -0.00060 -0.05142 0.09144 0.03994 -1.52285 D46 -1.02654 0.00044 0.03037 -0.04122 -0.01158 -1.03813 D47 0.91926 0.00103 0.03226 -0.04155 -0.00939 0.90987 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085513 0.001800 NO RMS Displacement 0.018086 0.001200 NO Predicted change in Energy=-9.259407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859328 -1.041289 0.140475 2 6 0 -1.607687 -1.395389 0.639976 3 6 0 -0.528203 -0.494687 0.576285 4 6 0 -0.720400 0.772260 0.001661 5 6 0 -1.985413 1.117311 -0.506159 6 6 0 -3.049826 0.220805 -0.435712 7 1 0 0.903756 -2.010382 1.137681 8 1 0 -3.687794 -1.745574 0.194506 9 1 0 -1.462601 -2.379146 1.083182 10 6 0 0.788020 -0.910964 1.135235 11 6 0 0.363631 1.806518 -0.122032 12 1 0 -2.136035 2.095472 -0.962196 13 1 0 -4.025138 0.497971 -0.831021 14 1 0 0.133298 2.713982 0.477627 15 16 0 2.172406 -0.156446 0.209766 16 8 0 1.642177 1.424606 0.382534 17 8 0 2.081115 -0.612362 -1.176398 18 1 0 0.508829 2.095989 -1.185736 19 1 0 0.872359 -0.588537 2.192003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433690 1.407340 0.000000 4 C 2.807711 2.427638 1.404382 0.000000 5 C 2.416902 2.787465 2.427691 1.406129 0.000000 6 C 1.400415 2.418460 2.809742 2.433439 1.393435 7 H 4.011778 2.633111 2.159399 3.416361 4.564205 8 H 1.088712 2.155904 3.419575 3.896423 3.403696 9 H 2.151604 1.088696 2.163615 3.413490 3.876151 10 C 3.782813 2.493864 1.489347 2.528550 3.807887 11 C 4.308871 3.836528 2.564870 1.503366 2.478016 12 H 3.402691 3.877140 3.414817 2.164239 1.089704 13 H 2.161537 3.404808 3.898005 3.419048 2.156293 14 H 4.813682 4.465905 3.277632 2.173851 2.829510 15 S 5.109412 4.001145 2.746276 3.045346 4.407093 16 O 5.138363 4.310483 2.903752 2.480401 3.747481 17 O 5.130897 4.185642 3.145518 3.339683 4.469635 18 H 4.790180 4.472424 3.300266 2.161752 2.764214 19 H 4.282433 3.034868 2.140310 3.030883 4.284490 6 7 8 9 10 6 C 0.000000 7 H 4.804641 0.000000 8 H 2.161209 4.694895 0.000000 9 H 3.403831 2.395539 2.478435 0.000000 10 C 4.298585 1.105496 4.649135 2.687669 0.000000 11 C 3.776846 4.055531 5.397369 4.723076 3.024158 12 H 2.150948 5.523391 4.301111 4.965812 4.689133 13 H 1.088267 5.870403 2.489779 4.302159 5.386813 14 H 4.145165 4.832069 5.879502 5.371549 3.741837 15 S 5.275478 2.430551 6.071862 4.349314 1.828200 16 O 4.912591 3.593697 6.204352 4.959747 2.598275 17 O 5.250651 2.948829 6.036875 4.559074 2.665503 18 H 4.091806 4.734608 5.854427 5.390859 3.808755 19 H 4.789933 1.770374 5.111137 3.144488 1.108075 11 12 13 14 15 11 C 0.000000 12 H 2.652866 0.000000 13 H 4.634248 2.477484 0.000000 14 H 1.111817 2.757810 4.890384 0.000000 15 S 2.689793 5.000730 6.318312 3.531157 0.000000 16 O 1.426577 4.066109 5.869398 1.987020 1.676520 17 O 3.148399 5.016233 6.215984 4.194562 1.462068 18 H 1.111909 2.654294 4.820410 1.813758 3.128638 19 H 3.368954 5.118917 5.857017 3.793670 2.409583 16 17 18 19 16 O 0.000000 17 O 2.602340 0.000000 18 H 2.048096 3.131666 0.000000 19 H 2.814169 3.578796 4.329891 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912525 -0.871040 0.141845 2 6 0 1.682854 -1.436972 -0.188491 3 6 0 0.538095 -0.631615 -0.335234 4 6 0 0.642258 0.755899 -0.144860 5 6 0 1.886121 1.316433 0.195446 6 6 0 3.015402 0.512150 0.335140 7 1 0 -0.782289 -2.339291 -0.393832 8 1 0 3.792001 -1.503041 0.253156 9 1 0 1.606169 -2.513223 -0.333622 10 6 0 -0.752257 -1.278240 -0.702685 11 6 0 -0.516258 1.705644 -0.271089 12 1 0 1.969005 2.391316 0.354226 13 1 0 3.973615 0.956039 0.598039 14 1 0 -0.368589 2.421661 -1.108734 15 16 0 -2.173132 -0.391696 0.030440 16 8 0 -1.770685 1.109806 -0.597451 17 8 0 -2.020255 -0.432187 1.483929 18 1 0 -0.663159 2.271639 0.674645 19 1 0 -0.881547 -1.272463 -1.803176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820326 0.7561304 0.6347327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8687162114 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000937 0.000908 0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777919905214E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115085 0.000212957 -0.000174070 2 6 -0.000182414 -0.000351520 0.000161249 3 6 0.000732431 -0.000682709 0.000559641 4 6 -0.000921120 0.000627983 0.000426656 5 6 -0.000105068 0.000103448 -0.000060215 6 6 -0.000174620 -0.000361583 -0.000014182 7 1 0.000032301 -0.000104852 -0.000172743 8 1 -0.000014270 -0.000036251 0.000006131 9 1 -0.000023844 -0.000089204 -0.000085902 10 6 -0.000163558 -0.000510013 -0.000618777 11 6 -0.000374552 0.000753727 -0.001043528 12 1 -0.000023961 0.000042357 0.000024703 13 1 -0.000014047 0.000039030 0.000031962 14 1 -0.000242467 -0.000154027 0.000000106 15 16 0.000029153 -0.003187850 0.001151818 16 8 0.001139819 0.002959679 -0.000400222 17 8 0.000064177 0.000625760 -0.000074000 18 1 0.000219582 -0.000018141 0.000058938 19 1 0.000137542 0.000131210 0.000222434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187850 RMS 0.000701647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628295 RMS 0.000418941 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6056D-01 4.1644D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05922 0.06309 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19913 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31932 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39712 0.41562 Eigenvalues --- 0.42612 0.44728 0.45814 0.46175 0.54852 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56129492D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98003 -0.98003 Iteration 1 RMS(Cart)= 0.03905905 RMS(Int)= 0.00100158 Iteration 2 RMS(Cart)= 0.00120176 RMS(Int)= 0.00031600 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00146 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00080 0.00321 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65390 0.00133 -0.00202 0.00236 0.00007 2.65397 R7 2.81446 -0.00014 -0.00589 0.00402 -0.00170 2.81275 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08908 0.00011 -0.00061 0.00146 0.00085 2.08993 R14 3.45480 -0.00019 -0.00233 -0.00302 -0.00507 3.44973 R15 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R16 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R17 2.69584 0.00131 0.00269 0.00093 0.00344 2.69928 R18 2.10120 -0.00003 0.00218 -0.00116 0.00102 2.10222 R19 3.16816 0.00263 0.00689 0.00770 0.01468 3.18284 R20 2.76291 -0.00013 0.00041 0.00008 0.00049 2.76339 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A6 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A8 2.07374 -0.00019 -0.00428 -0.00153 -0.00519 2.06856 A9 2.12546 0.00034 0.00384 0.00305 0.00619 2.13165 A10 2.08549 -0.00025 -0.00117 0.00066 -0.00032 2.08517 A11 2.15990 0.00020 0.00373 0.00139 0.00378 2.16368 A12 2.03775 0.00005 -0.00256 -0.00209 -0.00387 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00112 2.10836 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09707 A19 1.95123 -0.00003 -0.00278 0.00019 -0.00250 1.94873 A20 1.94323 0.00000 0.00394 0.00712 0.01066 1.95389 A21 1.92182 0.00011 -0.00135 -0.00060 -0.00181 1.92001 A22 1.90952 0.00007 0.00022 -0.00366 -0.00318 1.90634 A23 1.85386 0.00007 0.00196 -0.00009 0.00182 1.85568 A24 1.88079 -0.00022 -0.00210 -0.00348 -0.00561 1.87518 A25 1.94739 -0.00012 -0.00075 0.00001 -0.00026 1.94713 A26 2.01858 -0.00015 -0.00424 -0.00068 -0.00653 2.01205 A27 1.93047 0.00011 0.00139 -0.00254 -0.00091 1.92956 A28 1.78586 -0.00002 -0.00266 0.00126 -0.00098 1.78488 A29 1.90767 0.00006 0.00182 0.00150 0.00322 1.91089 A30 1.86609 0.00013 0.00463 0.00089 0.00609 1.87218 A31 1.66850 0.00082 0.00404 0.00508 0.00841 1.67692 A32 1.87964 0.00018 0.00123 0.00095 0.00218 1.88183 A33 1.95199 -0.00077 -0.00429 -0.01034 -0.01444 1.93755 A34 2.09378 -0.00079 -0.00882 -0.00659 -0.01648 2.07731 D1 0.00355 0.00003 -0.00248 -0.00171 -0.00416 -0.00061 D2 -3.13691 0.00010 -0.00152 0.00072 -0.00078 -3.13770 D3 3.14141 0.00000 -0.00129 -0.00040 -0.00168 3.13973 D4 0.00095 0.00007 -0.00033 0.00202 0.00170 0.00265 D5 -0.00042 0.00001 0.00122 0.00376 0.00498 0.00457 D6 3.13630 -0.00001 0.00088 0.00355 0.00442 3.14073 D7 -3.13828 0.00004 0.00003 0.00246 0.00250 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00225 0.00194 0.00038 D9 -0.00057 -0.00003 0.00059 -0.00300 -0.00244 -0.00301 D10 3.13084 0.00016 -0.00277 -0.00462 -0.00734 3.12350 D11 3.13989 -0.00010 -0.00036 -0.00543 -0.00582 3.13407 D12 -0.01188 0.00009 -0.00373 -0.00705 -0.01072 -0.02260 D13 -0.00547 -0.00001 0.00252 0.00561 0.00814 0.00268 D14 -3.13697 0.00025 0.02077 0.01061 0.03156 -3.10540 D15 -3.13657 -0.00020 0.00602 0.00731 0.01329 -3.12327 D16 0.01512 0.00006 0.02427 0.01231 0.03671 0.05183 D17 0.44224 0.00006 0.01121 0.02212 0.03343 0.47566 D18 2.58399 0.00012 0.01236 0.02268 0.03525 2.61924 D19 -1.61421 -0.00008 0.01138 0.02250 0.03389 -1.58032 D20 -2.70979 0.00026 0.00775 0.02043 0.02834 -2.68145 D21 -0.56803 0.00032 0.00890 0.02099 0.03017 -0.53787 D22 1.51695 0.00012 0.00792 0.02081 0.02880 1.54575 D23 0.00866 0.00005 -0.00379 -0.00360 -0.00740 0.00127 D24 -3.13050 0.00004 0.00251 -0.00487 -0.00236 -3.13286 D25 3.14086 -0.00019 -0.02081 -0.00824 -0.02906 3.11180 D26 0.00169 -0.00020 -0.01451 -0.00950 -0.02403 -0.02233 D27 -2.02563 -0.00035 -0.04538 -0.04658 -0.09192 -2.11754 D28 0.00584 -0.00057 -0.05231 -0.04539 -0.09779 -0.09194 D29 2.12999 -0.00042 -0.04816 -0.04673 -0.09522 2.03477 D30 1.12580 -0.00010 -0.02758 -0.04172 -0.06915 1.05666 D31 -3.12591 -0.00032 -0.03451 -0.04053 -0.07502 3.08226 D32 -1.00177 -0.00017 -0.03036 -0.04187 -0.07245 -1.07421 D33 -0.00572 -0.00005 0.00191 -0.00110 0.00080 -0.00491 D34 3.14075 -0.00003 0.00225 -0.00089 0.00136 -3.14107 D35 3.13345 -0.00005 -0.00437 0.00016 -0.00422 3.12923 D36 -0.00326 -0.00003 -0.00403 0.00037 -0.00367 -0.00693 D37 0.94908 -0.00023 -0.01354 -0.02216 -0.03575 0.91333 D38 -1.05918 0.00023 -0.01083 -0.01324 -0.02406 -1.08325 D39 3.11462 -0.00023 -0.01421 -0.01961 -0.03384 3.08078 D40 1.10636 0.00023 -0.01150 -0.01070 -0.02216 1.08420 D41 -1.16013 -0.00023 -0.01291 -0.02349 -0.03633 -1.19647 D42 3.11479 0.00024 -0.01020 -0.01458 -0.02465 3.09014 D43 0.63540 -0.00026 0.04167 0.03792 0.07914 0.71454 D44 2.75600 -0.00051 0.03651 0.03844 0.07458 2.83059 D45 -1.52285 -0.00041 0.03914 0.04100 0.08008 -1.44277 D46 -1.03813 0.00032 -0.01135 -0.00670 -0.01763 -1.05576 D47 0.90987 0.00071 -0.00920 -0.00600 -0.01516 0.89471 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181981 0.001800 NO RMS Displacement 0.038972 0.001200 NO Predicted change in Energy=-1.000468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864371 -1.039526 0.144572 2 6 0 -1.609465 -1.398349 0.632748 3 6 0 -0.528591 -0.497215 0.571159 4 6 0 -0.723766 0.774009 0.006989 5 6 0 -1.994276 1.125922 -0.483116 6 6 0 -3.059296 0.229642 -0.413782 7 1 0 0.905830 -2.021724 1.092438 8 1 0 -3.692206 -1.744908 0.195849 9 1 0 -1.461964 -2.387828 1.062729 10 6 0 0.784325 -0.923059 1.128273 11 6 0 0.366373 1.799974 -0.152371 12 1 0 -2.147484 2.108499 -0.929023 13 1 0 -4.037885 0.512772 -0.796692 14 1 0 0.120347 2.743938 0.381327 15 16 0 2.182567 -0.134959 0.258598 16 8 0 1.625647 1.446214 0.421566 17 8 0 2.139974 -0.564526 -1.138561 18 1 0 0.543569 2.017645 -1.228829 19 1 0 0.853840 -0.636381 2.197802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435559 1.408589 0.000000 4 C 2.808920 2.427999 1.404419 0.000000 5 C 2.416655 2.786606 2.427818 1.406499 0.000000 6 C 1.400194 2.418178 2.811209 2.434766 1.393697 7 H 4.009686 2.631848 2.157180 3.413197 4.560775 8 H 1.088808 2.156106 3.421411 3.897724 3.403766 9 H 2.151204 1.088903 2.165004 3.414197 3.875491 10 C 3.780769 2.490317 1.488445 2.532125 3.809924 11 C 4.311455 3.840523 2.569345 1.505457 2.477176 12 H 3.402439 3.876412 3.414836 2.164244 1.089845 13 H 2.161652 3.404835 3.899517 3.420166 2.156530 14 H 4.824852 4.495999 3.310926 2.175609 2.799441 15 S 5.128628 4.014430 2.753053 3.055536 4.425605 16 O 5.139639 4.313013 2.905174 2.478603 3.744980 17 O 5.188017 4.229786 3.170002 3.362286 4.514337 18 H 4.779810 4.446351 3.273226 2.163334 2.791401 19 H 4.266541 3.016266 2.139264 3.045932 4.290081 6 7 8 9 10 6 C 0.000000 7 H 4.802039 0.000000 8 H 2.161267 4.692807 0.000000 9 H 3.403337 2.396115 2.477661 0.000000 10 C 4.298845 1.105945 4.645878 2.682473 0.000000 11 C 3.777497 4.055360 5.399955 4.728316 3.038032 12 H 2.151041 5.519762 4.301191 4.965276 4.692367 13 H 1.088311 5.867948 2.490331 4.301894 5.387097 14 H 4.130861 4.882029 5.892343 5.413229 3.800745 15 S 5.297372 2.425949 6.091702 4.359433 1.825518 16 O 4.911877 3.604830 6.205946 4.964304 2.611649 17 O 5.309276 2.936647 6.098218 4.598267 2.665495 18 H 4.103888 4.672903 5.841944 5.355520 3.776457 19 H 4.783617 1.773050 5.089516 3.117516 1.109463 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633523 2.477393 0.000000 14 H 1.111950 2.695155 4.863819 0.000000 15 S 2.685409 5.019252 6.342493 3.543426 0.000000 16 O 1.428398 4.061924 5.867799 1.987872 1.684289 17 O 3.115941 5.056803 6.280397 4.163519 1.462325 18 H 1.112449 2.709226 4.841603 1.816377 3.087468 19 H 3.420053 5.130238 5.849489 3.906936 2.403633 16 17 18 19 16 O 0.000000 17 O 2.596461 0.000000 18 H 2.054563 3.037147 0.000000 19 H 2.843924 3.576398 4.345334 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923408 -0.870008 0.146196 2 6 0 1.690532 -1.440545 -0.164229 3 6 0 0.542708 -0.637613 -0.312288 4 6 0 0.648252 0.752228 -0.140248 5 6 0 1.897274 1.317808 0.173287 6 6 0 3.028736 0.516188 0.313256 7 1 0 -0.776569 -2.344339 -0.316516 8 1 0 3.803643 -1.500679 0.259964 9 1 0 1.612988 -2.519428 -0.289568 10 6 0 -0.744171 -1.295971 -0.667215 11 6 0 -0.516585 1.701744 -0.229556 12 1 0 1.981417 2.395043 0.315585 13 1 0 3.989931 0.964905 0.556522 14 1 0 -0.358953 2.468803 -1.018990 15 16 0 -2.180997 -0.392564 0.005022 16 8 0 -1.756152 1.111243 -0.623387 17 8 0 -2.072676 -0.401085 1.463305 18 1 0 -0.686298 2.204794 0.748033 19 1 0 -0.860500 -1.332334 -1.769963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974816 0.7512950 0.6292377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6256621436 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003472 0.002099 0.000562 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779167009510E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114690 0.000136249 0.000215168 2 6 0.000061142 0.000122295 -0.000051796 3 6 -0.000653538 -0.000555404 0.000404501 4 6 -0.000353579 0.000742208 -0.000940340 5 6 -0.000129342 -0.000194618 -0.000224467 6 6 0.000085123 0.000061087 0.000047784 7 1 0.000045697 -0.000161322 -0.000026161 8 1 0.000047250 -0.000016214 -0.000038181 9 1 0.000004933 0.000101753 -0.000008302 10 6 0.000648772 0.000030527 -0.000029335 11 6 0.000248590 -0.000367997 0.000544917 12 1 -0.000062619 0.000014438 0.000139358 13 1 0.000019371 0.000022629 0.000035988 14 1 0.000103309 -0.000271146 -0.000240844 15 16 0.000124186 -0.000756104 0.000789969 16 8 -0.000169108 0.001100910 -0.000824716 17 8 -0.000004196 0.000312653 -0.000264346 18 1 0.000028362 -0.000129160 0.000511979 19 1 -0.000159041 -0.000192785 -0.000041178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100910 RMS 0.000361486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626349 RMS 0.000187023 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.3821D-01 8.4096D-01 Trust test= 1.25D+00 RLast= 2.80D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00679 0.01239 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05706 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14755 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19667 0.21351 0.22000 0.22727 0.23090 Eigenvalues --- 0.24526 0.24665 0.31738 0.32506 0.32751 Eigenvalues --- 0.33174 0.33445 0.34820 0.34882 0.34936 Eigenvalues --- 0.35006 0.35041 0.38009 0.41461 0.41539 Eigenvalues --- 0.42741 0.44537 0.45834 0.46284 0.55643 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.36308329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35653 -0.40378 0.04725 Iteration 1 RMS(Cart)= 0.03213108 RMS(Int)= 0.00070448 Iteration 2 RMS(Cart)= 0.00082863 RMS(Int)= 0.00022872 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00016 -0.00107 -0.00085 2.63250 R2 2.64598 0.00000 -0.00005 -0.00038 -0.00033 2.64565 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00088 -0.00157 -0.00073 2.66112 R5 2.05773 -0.00010 0.00014 -0.00037 -0.00022 2.05751 R6 2.65397 0.00063 0.00012 -0.00069 -0.00075 2.65322 R7 2.81275 0.00060 -0.00032 0.00084 0.00064 2.81339 R8 2.65790 0.00002 0.00029 -0.00043 -0.00020 2.65770 R9 2.84490 0.00000 0.00124 -0.00054 0.00051 2.84541 R10 2.63371 -0.00017 0.00021 -0.00095 -0.00070 2.63301 R11 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 2.08993 0.00017 0.00033 0.00079 0.00113 2.09106 R14 3.44973 0.00004 -0.00170 -0.00136 -0.00288 3.44685 R15 2.09658 -0.00010 0.00090 0.00017 0.00107 2.09765 R16 2.10128 -0.00037 0.00008 -0.00054 -0.00046 2.10082 R17 2.69928 -0.00040 0.00110 -0.00262 -0.00165 2.69763 R18 2.10222 -0.00052 0.00026 -0.00061 -0.00035 2.10188 R19 3.18284 0.00051 0.00490 0.00213 0.00708 3.18992 R20 2.76339 0.00016 0.00015 0.00059 0.00075 2.76414 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09568 A3 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A4 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A5 2.08783 0.00003 -0.00038 0.00015 -0.00018 2.08765 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A7 2.08288 -0.00006 -0.00040 -0.00027 -0.00063 2.08224 A8 2.06856 0.00008 -0.00164 -0.00177 -0.00295 2.06560 A9 2.13165 -0.00002 0.00202 0.00202 0.00353 2.13517 A10 2.08517 -0.00004 -0.00006 0.00045 0.00057 2.08574 A11 2.16368 -0.00033 0.00117 -0.00093 -0.00063 2.16305 A12 2.03388 0.00037 -0.00126 0.00052 -0.00011 2.03378 A13 2.10836 -0.00008 0.00036 -0.00042 -0.00022 2.10814 A14 2.08879 0.00007 -0.00022 0.00033 0.00019 2.08898 A15 2.08602 0.00001 -0.00015 0.00010 0.00003 2.08605 A16 2.09021 0.00004 -0.00013 -0.00016 -0.00028 2.08993 A17 2.09589 0.00000 0.00017 0.00014 0.00031 2.09619 A18 2.09707 -0.00004 -0.00004 0.00002 -0.00002 2.09705 A19 1.94873 0.00000 -0.00076 -0.00228 -0.00294 1.94579 A20 1.95389 0.00004 0.00361 0.00606 0.00930 1.96319 A21 1.92001 -0.00010 -0.00058 -0.00308 -0.00356 1.91645 A22 1.90634 0.00006 -0.00114 -0.00122 -0.00217 1.90417 A23 1.85568 -0.00004 0.00055 -0.00066 -0.00016 1.85552 A24 1.87518 0.00004 -0.00190 0.00095 -0.00091 1.87428 A25 1.94713 -0.00002 -0.00005 0.00246 0.00274 1.94987 A26 2.01205 0.00056 -0.00212 -0.00224 -0.00552 2.00653 A27 1.92956 -0.00013 -0.00039 -0.00207 -0.00227 1.92730 A28 1.78488 -0.00024 -0.00022 -0.00093 -0.00082 1.78406 A29 1.91089 0.00001 0.00106 -0.00022 0.00076 1.91165 A30 1.87218 -0.00021 0.00195 0.00321 0.00555 1.87773 A31 1.67692 0.00016 0.00281 0.00014 0.00240 1.67932 A32 1.88183 0.00014 0.00072 0.00071 0.00136 1.88319 A33 1.93755 -0.00041 -0.00494 -0.00589 -0.01068 1.92687 A34 2.07731 -0.00015 -0.00545 -0.00864 -0.01490 2.06241 D1 -0.00061 0.00007 -0.00137 0.00107 -0.00028 -0.00090 D2 -3.13770 0.00001 -0.00021 -0.00044 -0.00064 -3.13834 D3 3.13973 0.00003 -0.00054 0.00030 -0.00023 3.13950 D4 0.00265 -0.00003 0.00062 -0.00121 -0.00059 0.00206 D5 0.00457 0.00000 0.00172 -0.00024 0.00148 0.00605 D6 3.14073 0.00001 0.00153 0.00107 0.00259 -3.13987 D7 -3.13578 0.00004 0.00089 0.00053 0.00143 -3.13435 D8 0.00038 0.00005 0.00071 0.00183 0.00254 0.00292 D9 -0.00301 -0.00007 -0.00090 -0.00149 -0.00241 -0.00542 D10 3.12350 -0.00003 -0.00248 -0.00383 -0.00629 3.11722 D11 3.13407 -0.00001 -0.00206 0.00003 -0.00205 3.13202 D12 -0.02260 0.00003 -0.00364 -0.00231 -0.00593 -0.02853 D13 0.00268 0.00001 0.00278 0.00108 0.00387 0.00655 D14 -3.10540 -0.00006 0.01025 -0.00067 0.00964 -3.09576 D15 -3.12327 -0.00004 0.00445 0.00354 0.00797 -3.11531 D16 0.05183 -0.00010 0.01192 0.00179 0.01374 0.06557 D17 0.47566 0.00006 0.01138 0.02514 0.03659 0.51225 D18 2.61924 0.00017 0.01197 0.02631 0.03840 2.65764 D19 -1.58032 0.00018 0.01153 0.02936 0.04087 -1.53945 D20 -2.68145 0.00011 0.00973 0.02271 0.03255 -2.64890 D21 -0.53787 0.00021 0.01033 0.02388 0.03436 -0.50351 D22 1.54575 0.00022 0.00989 0.02693 0.03683 1.58258 D23 0.00127 0.00006 -0.00245 -0.00027 -0.00272 -0.00145 D24 -3.13286 -0.00008 -0.00096 -0.00314 -0.00409 -3.13695 D25 3.11180 0.00011 -0.00936 0.00132 -0.00808 3.10372 D26 -0.02233 -0.00003 -0.00787 -0.00154 -0.00945 -0.03178 D27 -2.11754 -0.00012 -0.03058 -0.03622 -0.06673 -2.18427 D28 -0.09194 -0.00007 -0.03234 -0.03716 -0.06954 -0.16148 D29 2.03477 -0.00003 -0.03163 -0.03618 -0.06801 1.96676 D30 1.05666 -0.00018 -0.02332 -0.03792 -0.06113 0.99553 D31 3.08226 -0.00013 -0.02508 -0.03886 -0.06393 3.01832 D32 -1.07421 -0.00009 -0.02437 -0.03788 -0.06240 -1.13662 D33 -0.00491 -0.00006 0.00019 -0.00016 0.00002 -0.00489 D34 -3.14107 -0.00007 0.00038 -0.00146 -0.00109 3.14103 D35 3.12923 0.00008 -0.00129 0.00271 0.00139 3.13062 D36 -0.00693 0.00007 -0.00111 0.00140 0.00028 -0.00665 D37 0.91333 -0.00022 -0.01209 -0.01657 -0.02872 0.88461 D38 -1.08325 0.00012 -0.00806 -0.01044 -0.01847 -1.10172 D39 3.08078 -0.00015 -0.01138 -0.01617 -0.02760 3.05318 D40 1.08420 0.00020 -0.00734 -0.01004 -0.01735 1.06685 D41 -1.19647 -0.00014 -0.01233 -0.01706 -0.02937 -1.22584 D42 3.09014 0.00020 -0.00830 -0.01093 -0.01912 3.07102 D43 0.71454 -0.00011 0.02621 0.04107 0.06701 0.78155 D44 2.83059 0.00001 0.02483 0.04224 0.06684 2.89743 D45 -1.44277 -0.00017 0.02666 0.04282 0.06948 -1.37329 D46 -1.05576 0.00024 -0.00574 -0.01457 -0.01990 -1.07566 D47 0.89471 0.00036 -0.00496 -0.01530 -0.02017 0.87454 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.140722 0.001800 NO RMS Displacement 0.032107 0.001200 NO Predicted change in Energy=-2.701131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869521 -1.035225 0.153650 2 6 0 -1.612032 -1.398627 0.630376 3 6 0 -0.529524 -0.500427 0.563654 4 6 0 -0.725735 0.771777 0.003045 5 6 0 -1.999445 1.129472 -0.474088 6 6 0 -3.066154 0.236307 -0.398250 7 1 0 0.911525 -2.029525 1.046256 8 1 0 -3.698276 -1.739084 0.208932 9 1 0 -1.463751 -2.389806 1.055853 10 6 0 0.783030 -0.932782 1.117502 11 6 0 0.368689 1.790947 -0.172271 12 1 0 -2.154107 2.114594 -0.913780 13 1 0 -4.047544 0.524086 -0.770142 14 1 0 0.109095 2.759935 0.306860 15 16 0 2.190537 -0.112393 0.297234 16 8 0 1.605091 1.462363 0.461104 17 8 0 2.187349 -0.513783 -1.109332 18 1 0 0.577485 1.954413 -1.252463 19 1 0 0.836457 -0.682104 2.197536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.435097 1.408204 0.000000 4 C 2.807803 2.426874 1.404024 0.000000 5 C 2.415989 2.785896 2.427786 1.406392 0.000000 6 C 1.400019 2.417758 2.811143 2.434199 1.393328 7 H 4.010198 2.634261 2.155845 3.408255 4.556803 8 H 1.088718 2.155444 3.420685 3.896512 3.403110 9 H 2.150592 1.088785 2.164438 3.413016 3.874662 10 C 3.778972 2.488097 1.488784 2.534543 3.811590 11 C 4.310392 3.839385 2.568806 1.505725 2.477236 12 H 3.401850 3.875692 3.414735 2.164249 1.089823 13 H 2.161616 3.404408 3.899372 3.419588 2.156119 14 H 4.826891 4.512270 3.332227 2.177618 2.777451 15 S 5.145524 4.028016 2.760486 3.061527 4.437692 16 O 5.133676 4.308573 2.901662 2.473758 3.738727 17 O 5.238221 4.271396 3.190683 3.372848 4.542363 18 H 4.774615 4.425150 3.248075 2.161785 2.815487 19 H 4.246933 2.994077 2.137401 3.061046 4.296710 6 7 8 9 10 6 C 0.000000 7 H 4.800263 0.000000 8 H 2.161115 4.694223 0.000000 9 H 3.402731 2.402464 2.476653 0.000000 10 C 4.298894 1.106540 4.643029 2.678572 0.000000 11 C 3.777051 4.046663 5.398762 4.727030 3.042021 12 H 2.150712 5.514849 4.300671 4.964440 4.694612 13 H 1.088231 5.866225 2.490485 4.301280 5.387032 14 H 4.116805 4.912181 5.894645 5.436421 3.840246 15 S 5.313952 2.423282 6.109995 4.372177 1.823994 16 O 4.905327 3.607869 6.199884 4.960920 2.615982 17 O 5.354210 2.927756 6.154653 4.640907 2.665794 18 H 4.117970 4.611665 5.836072 5.326088 3.740973 19 H 4.776186 1.773872 5.063156 3.083933 1.110030 11 12 13 14 15 11 C 0.000000 12 H 2.649355 0.000000 13 H 4.633087 2.476984 0.000000 14 H 1.111708 2.651134 4.841137 0.000000 15 S 2.676241 5.030105 6.360664 3.547219 0.000000 16 O 1.427523 4.055525 5.860769 1.986325 1.688033 17 O 3.081783 5.078862 6.329779 4.128192 1.462721 18 H 1.112265 2.757165 4.865117 1.816520 3.045519 19 H 3.456988 5.142497 5.840845 3.993913 2.401926 16 17 18 19 16 O 0.000000 17 O 2.590453 0.000000 18 H 2.057766 2.950278 0.000000 19 H 2.864390 3.576117 4.349802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933669 -0.865398 0.144431 2 6 0 1.699075 -1.441893 -0.145463 3 6 0 0.547667 -0.643915 -0.288740 4 6 0 0.651555 0.747211 -0.129808 5 6 0 1.902793 1.319553 0.161339 6 6 0 3.037813 0.522576 0.295210 7 1 0 -0.773008 -2.347138 -0.238559 8 1 0 3.816414 -1.493005 0.254788 9 1 0 1.622992 -2.522097 -0.258711 10 6 0 -0.738005 -1.312657 -0.629783 11 6 0 -0.519031 1.691396 -0.203629 12 1 0 1.986097 2.398589 0.289618 13 1 0 4.000984 0.976420 0.520095 14 1 0 -0.353141 2.494451 -0.954281 15 16 0 -2.187610 -0.392418 -0.014350 16 8 0 -1.739484 1.103910 -0.654381 17 8 0 -2.115403 -0.364485 1.446321 18 1 0 -0.713249 2.147494 0.792055 19 1 0 -0.839452 -1.392653 -1.732269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1155933 0.7474415 0.6256130 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5667482757 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004475 0.001802 0.000191 Ang= 0.55 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) = -0.779526182534E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284245 0.000002982 0.000077456 2 6 0.000025486 -0.000276126 0.000168785 3 6 -0.000201322 -0.000360633 0.000368582 4 6 -0.000310789 0.001048652 -0.001119693 5 6 -0.000017273 0.000030861 -0.000214533 6 6 -0.000227244 0.000044336 0.000037120 7 1 0.000053089 -0.000096333 -0.000006790 8 1 -0.000040101 -0.000037949 -0.000032162 9 1 -0.000012996 0.000000464 0.000060936 10 6 0.000686384 -0.000168646 0.000169175 11 6 -0.000036016 -0.000140380 0.000707303 12 1 -0.000019823 0.000014956 0.000069834 13 1 -0.000037461 -0.000003693 -0.000014146 14 1 0.000064484 -0.000231070 -0.000236929 15 16 0.000145855 -0.000037415 0.000863187 16 8 0.000292822 0.000302226 -0.000712224 17 8 0.000012381 0.000095246 -0.000353811 18 1 0.000006249 0.000048380 0.000316243 19 1 -0.000099479 -0.000235857 -0.000148334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119693 RMS 0.000324920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000086 RMS 0.000195281 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.59D-05 DEPred=-2.70D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 7.3698D-01 6.9082D-01 Trust test= 1.33D+00 RLast= 2.30D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00257 0.01295 0.01614 0.01741 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02558 0.04123 0.05274 0.05966 0.06792 Eigenvalues --- 0.07144 0.10130 0.10854 0.12081 0.12287 Eigenvalues --- 0.14718 0.15990 0.16001 0.16003 0.16016 Eigenvalues --- 0.19531 0.21407 0.22000 0.22751 0.23109 Eigenvalues --- 0.24213 0.24676 0.31397 0.32543 0.32774 Eigenvalues --- 0.33194 0.33642 0.34847 0.34917 0.34992 Eigenvalues --- 0.35017 0.35194 0.38139 0.40722 0.41590 Eigenvalues --- 0.42674 0.44307 0.45837 0.46387 0.57716 Eigenvalues --- 0.92155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.08234300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77168 0.86752 -0.92339 0.28418 Iteration 1 RMS(Cart)= 0.01518305 RMS(Int)= 0.00028300 Iteration 2 RMS(Cart)= 0.00016113 RMS(Int)= 0.00024691 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00038 0.00080 -0.00115 -0.00028 2.63222 R2 2.64565 0.00024 0.00039 -0.00143 -0.00092 2.64474 R3 2.05738 0.00005 0.00021 -0.00021 0.00000 2.05738 R4 2.66112 0.00033 0.00191 -0.00234 -0.00049 2.66063 R5 2.05751 0.00002 0.00032 -0.00047 -0.00015 2.05736 R6 2.65322 0.00100 0.00080 0.00047 0.00108 2.65430 R7 2.81339 0.00083 0.00047 -0.00158 -0.00101 2.81238 R8 2.65770 0.00022 0.00074 -0.00090 -0.00022 2.65747 R9 2.84541 0.00009 0.00140 0.00005 0.00127 2.84667 R10 2.63301 0.00030 0.00066 -0.00069 0.00001 2.63302 R11 2.05947 -0.00001 0.00022 -0.00022 0.00001 2.05947 R12 2.05646 0.00004 0.00014 -0.00020 -0.00006 2.05640 R13 2.09106 0.00010 0.00046 0.00077 0.00124 2.09229 R14 3.44685 0.00015 -0.00191 -0.00189 -0.00365 3.44320 R15 2.09765 -0.00020 0.00124 -0.00036 0.00088 2.09854 R16 2.10082 -0.00032 0.00022 -0.00094 -0.00071 2.10011 R17 2.69763 0.00008 0.00180 -0.00063 0.00107 2.69869 R18 2.10188 -0.00030 0.00010 -0.00097 -0.00087 2.10100 R19 3.18992 0.00008 0.00577 0.00061 0.00644 3.19636 R20 2.76414 0.00031 0.00002 -0.00017 -0.00015 2.76400 A1 2.09279 0.00007 -0.00009 0.00019 0.00013 2.09292 A2 2.09568 -0.00002 -0.00002 -0.00039 -0.00043 2.09525 A3 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09501 A4 2.10750 -0.00002 0.00038 0.00011 0.00035 2.10785 A5 2.08765 0.00001 -0.00056 0.00010 -0.00039 2.08726 A6 2.08803 0.00001 0.00018 -0.00021 0.00004 2.08807 A7 2.08224 -0.00010 -0.00065 0.00030 -0.00029 2.08195 A8 2.06560 0.00009 -0.00140 -0.00142 -0.00227 2.06333 A9 2.13517 0.00000 0.00204 0.00110 0.00253 2.13770 A10 2.08574 -0.00005 0.00001 -0.00066 -0.00048 2.08525 A11 2.16305 -0.00043 0.00148 0.00011 0.00068 2.16372 A12 2.03378 0.00049 -0.00171 0.00088 -0.00014 2.03364 A13 2.10814 0.00002 0.00050 0.00007 0.00040 2.10854 A14 2.08898 0.00000 -0.00026 0.00022 0.00005 2.08903 A15 2.08605 -0.00001 -0.00026 -0.00027 -0.00044 2.08561 A16 2.08993 0.00008 -0.00013 -0.00001 -0.00013 2.08980 A17 2.09619 -0.00005 0.00027 0.00016 0.00042 2.09661 A18 2.09705 -0.00003 -0.00013 -0.00014 -0.00028 2.09677 A19 1.94579 0.00005 -0.00012 -0.00276 -0.00273 1.94306 A20 1.96319 0.00006 0.00355 0.00479 0.00785 1.97104 A21 1.91645 -0.00010 0.00005 -0.00167 -0.00149 1.91496 A22 1.90417 0.00004 -0.00160 -0.00208 -0.00345 1.90072 A23 1.85552 -0.00006 0.00063 -0.00075 -0.00018 1.85533 A24 1.87428 0.00001 -0.00277 0.00234 -0.00038 1.87390 A25 1.94987 -0.00002 -0.00057 -0.00246 -0.00267 1.94720 A26 2.00653 0.00043 -0.00168 0.00763 0.00478 2.01130 A27 1.92730 -0.00006 -0.00047 0.00014 -0.00014 1.92715 A28 1.78406 -0.00010 0.00033 -0.00028 0.00039 1.78445 A29 1.91165 -0.00006 0.00136 -0.00045 0.00083 1.91248 A30 1.87773 -0.00020 0.00129 -0.00491 -0.00324 1.87448 A31 1.67932 0.00011 0.00366 0.00916 0.01215 1.69147 A32 1.88319 0.00003 0.00073 0.00094 0.00169 1.88488 A33 1.92687 -0.00026 -0.00555 -0.00679 -0.01219 1.91468 A34 2.06241 0.00013 -0.00457 0.00646 0.00101 2.06342 D1 -0.00090 0.00004 -0.00188 0.00313 0.00126 0.00037 D2 -3.13834 -0.00002 0.00009 0.00126 0.00136 -3.13698 D3 3.13950 0.00002 -0.00065 0.00171 0.00107 3.14057 D4 0.00206 -0.00004 0.00132 -0.00015 0.00116 0.00322 D5 0.00605 -0.00001 0.00249 -0.00169 0.00080 0.00685 D6 -3.13987 -0.00001 0.00198 -0.00007 0.00190 -3.13797 D7 -3.13435 0.00002 0.00126 -0.00028 0.00100 -3.13335 D8 0.00292 0.00002 0.00075 0.00135 0.00209 0.00502 D9 -0.00542 -0.00003 -0.00118 -0.00169 -0.00290 -0.00832 D10 3.11722 -0.00004 -0.00245 -0.00237 -0.00481 3.11241 D11 3.13202 0.00003 -0.00315 0.00018 -0.00299 3.12903 D12 -0.02853 0.00002 -0.00442 -0.00051 -0.00491 -0.03343 D13 0.00655 -0.00001 0.00359 -0.00115 0.00245 0.00900 D14 -3.09576 -0.00011 0.01195 -0.01135 0.00067 -3.09510 D15 -3.11531 0.00000 0.00493 -0.00041 0.00451 -3.11080 D16 0.06557 -0.00010 0.01329 -0.01061 0.00272 0.06829 D17 0.51225 0.00007 0.00976 0.01251 0.02235 0.53461 D18 2.65764 0.00019 0.01018 0.01124 0.02157 2.67921 D19 -1.53945 0.00017 0.00903 0.01617 0.02518 -1.51427 D20 -2.64890 0.00006 0.00844 0.01179 0.02034 -2.62856 D21 -0.50351 0.00018 0.00886 0.01053 0.01955 -0.48395 D22 1.58258 0.00016 0.00770 0.01546 0.02317 1.60575 D23 -0.00145 0.00005 -0.00301 0.00258 -0.00043 -0.00188 D24 -3.13695 -0.00004 -0.00130 -0.00110 -0.00238 -3.13933 D25 3.10372 0.00012 -0.01070 0.01202 0.00125 3.10496 D26 -0.03178 0.00002 -0.00899 0.00835 -0.00071 -0.03249 D27 -2.18427 -0.00007 -0.03036 0.01505 -0.01523 -2.19950 D28 -0.16148 0.00007 -0.03146 0.01805 -0.01343 -0.17491 D29 1.96676 0.00007 -0.03137 0.01722 -0.01435 1.95242 D30 0.99553 -0.00015 -0.02224 0.00517 -0.01696 0.97857 D31 3.01832 -0.00001 -0.02335 0.00816 -0.01516 3.00316 D32 -1.13662 -0.00001 -0.02326 0.00734 -0.01608 -1.15270 D33 -0.00489 -0.00004 -0.00005 -0.00115 -0.00122 -0.00611 D34 3.14103 -0.00004 0.00047 -0.00278 -0.00232 3.13871 D35 3.13062 0.00005 -0.00175 0.00252 0.00074 3.13135 D36 -0.00665 0.00006 -0.00124 0.00089 -0.00036 -0.00701 D37 0.88461 -0.00023 -0.01237 -0.01523 -0.02769 0.85692 D38 -1.10172 0.00000 -0.00802 -0.01181 -0.01983 -1.12154 D39 3.05318 -0.00010 -0.01121 -0.01697 -0.02826 3.02492 D40 1.06685 0.00013 -0.00686 -0.01355 -0.02040 1.04645 D41 -1.22584 -0.00015 -0.01277 -0.01767 -0.03041 -1.25625 D42 3.07102 0.00008 -0.00843 -0.01424 -0.02255 3.04847 D43 0.78155 -0.00012 0.02321 -0.02874 -0.00583 0.77572 D44 2.89743 0.00002 0.02183 -0.02785 -0.00628 2.89115 D45 -1.37329 -0.00017 0.02397 -0.03040 -0.00643 -1.37972 D46 -1.07566 0.00021 -0.00343 0.02752 0.02453 -1.05113 D47 0.87454 0.00023 -0.00242 0.03082 0.02842 0.90296 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.074271 0.001800 NO RMS Displacement 0.015166 0.001200 NO Predicted change in Energy=-3.777670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872891 -1.032565 0.159582 2 6 0 -1.613607 -1.398219 0.629364 3 6 0 -0.530250 -0.501735 0.558861 4 6 0 -0.726860 0.770860 -0.002146 5 6 0 -2.002489 1.130156 -0.472552 6 6 0 -3.070479 0.239061 -0.390529 7 1 0 0.912689 -2.032986 1.019985 8 1 0 -3.702173 -1.735463 0.219013 9 1 0 -1.464812 -2.390308 1.052333 10 6 0 0.780926 -0.937505 1.111858 11 6 0 0.368141 1.789469 -0.182788 12 1 0 -2.158507 2.115881 -0.910418 13 1 0 -4.053639 0.529534 -0.755493 14 1 0 0.102076 2.762365 0.283836 15 16 0 2.196373 -0.104486 0.322868 16 8 0 1.604760 1.474326 0.458222 17 8 0 2.226651 -0.500765 -1.084744 18 1 0 0.582753 1.940774 -1.263136 19 1 0 0.824506 -0.708255 2.197561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392908 0.000000 3 C 2.434988 1.407947 0.000000 4 C 2.807836 2.426938 1.404594 0.000000 5 C 2.415482 2.785342 2.427833 1.406273 0.000000 6 C 1.399534 2.417301 2.811207 2.434379 1.393335 7 H 4.008958 2.633948 2.153935 3.405058 4.553174 8 H 1.088718 2.155048 3.420333 3.896544 3.402787 9 H 2.150153 1.088707 2.164169 3.413133 3.874021 10 C 3.777068 2.485728 1.488248 2.536323 3.812214 11 C 4.311076 3.840348 2.570364 1.506395 2.477609 12 H 3.401170 3.875144 3.414955 2.164175 1.089827 13 H 2.161407 3.404088 3.899399 3.419536 2.155927 14 H 4.823625 4.513692 3.336139 2.176008 2.768650 15 S 5.156105 4.035298 2.765497 3.068738 4.448311 16 O 5.140334 4.317254 2.910878 2.478559 3.741261 17 O 5.276029 4.300136 3.209664 3.392975 4.573873 18 H 4.775599 4.422039 3.244118 2.161916 2.822339 19 H 4.234298 2.979880 2.136200 3.071356 4.301297 6 7 8 9 10 6 C 0.000000 7 H 4.797642 0.000000 8 H 2.160862 4.693296 0.000000 9 H 3.401999 2.404420 2.475688 0.000000 10 C 4.298231 1.107194 4.640268 2.675353 0.000000 11 C 3.777702 4.044052 5.399449 4.728190 3.046784 12 H 2.150449 5.511061 4.300160 4.963804 4.696066 13 H 1.088199 5.863722 2.490663 4.300667 5.386299 14 H 4.109372 4.918780 5.891262 5.440198 3.851687 15 S 5.326038 2.419283 6.120761 4.377371 1.822064 16 O 4.909594 3.618808 6.206730 4.970979 2.631135 17 O 5.393409 2.916176 6.194773 4.665230 2.665694 18 H 4.123515 4.594809 5.837129 5.320920 3.736892 19 H 4.771428 1.774647 5.045853 3.062977 1.110498 11 12 13 14 15 11 C 0.000000 12 H 2.649517 0.000000 13 H 4.633311 2.476293 0.000000 14 H 1.111330 2.637123 4.830705 0.000000 15 S 2.680519 5.041429 6.373970 3.550554 0.000000 16 O 1.428087 4.055483 5.863720 1.986835 1.691441 17 O 3.084276 5.109485 6.372752 4.127329 1.462643 18 H 1.111802 2.769400 4.872928 1.816366 3.049962 19 H 3.480367 5.151082 5.835148 4.028578 2.400214 16 17 18 19 16 O 0.000000 17 O 2.582340 0.000000 18 H 2.055516 2.948787 0.000000 19 H 2.897888 3.575274 4.364885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.940223 -0.865682 0.142654 2 6 0 1.703713 -1.443140 -0.136236 3 6 0 0.551654 -0.646011 -0.276452 4 6 0 0.656390 0.746139 -0.122074 5 6 0 1.909729 1.318897 0.158451 6 6 0 3.045723 0.522399 0.286859 7 1 0 -0.770391 -2.344659 -0.197522 8 1 0 3.823339 -1.493352 0.249634 9 1 0 1.626908 -2.523866 -0.243075 10 6 0 -0.732926 -1.318554 -0.611750 11 6 0 -0.514510 1.691287 -0.192174 12 1 0 1.994657 2.398474 0.281014 13 1 0 4.010638 0.977463 0.501411 14 1 0 -0.343048 2.499670 -0.935256 15 16 0 -2.191316 -0.393753 -0.030580 16 8 0 -1.737227 1.113061 -0.650488 17 8 0 -2.150838 -0.358169 1.431070 18 1 0 -0.712054 2.138794 0.806234 19 1 0 -0.824454 -1.423603 -1.713472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1230675 0.7440810 0.6217272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3486886904 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000675 0.001267 0.000393 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) = -0.779596812446E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488481 -0.000290151 0.000049254 2 6 0.000030462 -0.000421622 0.000217300 3 6 -0.000323519 0.000447513 -0.000098122 4 6 0.000431479 0.000695165 -0.000703842 5 6 0.000124490 0.000209769 -0.000161017 6 6 -0.000322766 0.000281538 -0.000040833 7 1 0.000074499 -0.000080365 0.000079424 8 1 -0.000089355 -0.000044379 -0.000032410 9 1 -0.000018967 -0.000050693 0.000148113 10 6 0.000836174 -0.000048174 0.000527310 11 6 0.000280445 -0.000673306 0.000705766 12 1 0.000014237 0.000024497 0.000003157 13 1 -0.000068541 -0.000025035 -0.000074254 14 1 0.000224428 -0.000018322 -0.000152962 15 16 0.000027832 0.002121305 0.000003528 16 8 -0.000497526 -0.001417280 0.000199149 17 8 -0.000006321 -0.000523025 -0.000428834 18 1 -0.000140799 0.000092385 0.000008336 19 1 -0.000087768 -0.000279819 -0.000249063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121305 RMS 0.000456555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362362 RMS 0.000270742 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.06D-06 DEPred=-3.78D-05 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.01D-01 DXMaxT set to 6.91D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00612 0.01481 0.01614 0.01748 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04383 0.05729 0.06374 0.06826 Eigenvalues --- 0.07163 0.10183 0.10920 0.12093 0.12315 Eigenvalues --- 0.14994 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19598 0.21500 0.22001 0.22759 0.23026 Eigenvalues --- 0.24183 0.24674 0.32166 0.32593 0.32813 Eigenvalues --- 0.33193 0.33626 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35938 0.38064 0.40364 0.41648 Eigenvalues --- 0.43847 0.45149 0.45845 0.46438 0.57412 Eigenvalues --- 0.92201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.34490660D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60632 0.83909 -0.43464 -0.36390 0.35314 Iteration 1 RMS(Cart)= 0.01111008 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00010275 RMS(Int)= 0.00009383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00065 0.00029 0.00070 0.00097 2.63319 R2 2.64474 0.00054 0.00093 -0.00002 0.00088 2.64561 R3 2.05738 0.00009 0.00000 0.00014 0.00014 2.05752 R4 2.66063 0.00066 0.00018 0.00070 0.00089 2.66152 R5 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R6 2.65430 0.00024 -0.00003 0.00043 0.00047 2.65477 R7 2.81238 0.00102 0.00279 0.00018 0.00289 2.81528 R8 2.65747 0.00022 0.00031 -0.00014 0.00019 2.65766 R9 2.84667 -0.00063 -0.00149 0.00013 -0.00125 2.84542 R10 2.63302 0.00044 -0.00008 0.00072 0.00063 2.63365 R11 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R13 2.09229 0.00008 0.00025 0.00003 0.00028 2.09257 R14 3.44320 0.00023 0.00094 -0.00011 0.00071 3.44391 R15 2.09854 -0.00030 -0.00008 -0.00066 -0.00074 2.09780 R16 2.10011 -0.00013 0.00003 -0.00033 -0.00030 2.09981 R17 2.69869 -0.00060 -0.00209 -0.00003 -0.00204 2.69666 R18 2.10100 -0.00002 -0.00058 0.00091 0.00033 2.10133 R19 3.19636 -0.00136 -0.00171 -0.00077 -0.00249 3.19387 R20 2.76400 0.00055 0.00025 0.00056 0.00081 2.76480 A1 2.09292 -0.00008 0.00019 -0.00027 -0.00009 2.09283 A2 2.09525 0.00008 -0.00008 0.00036 0.00029 2.09554 A3 2.09501 0.00000 -0.00011 -0.00009 -0.00020 2.09481 A4 2.10785 -0.00007 -0.00015 0.00011 -0.00001 2.10784 A5 2.08726 0.00003 0.00021 -0.00017 0.00002 2.08728 A6 2.08807 0.00004 -0.00006 0.00006 -0.00001 2.08806 A7 2.08195 -0.00001 -0.00033 0.00004 -0.00030 2.08165 A8 2.06333 0.00027 0.00107 -0.00129 -0.00036 2.06298 A9 2.13770 -0.00027 -0.00074 0.00123 0.00064 2.13834 A10 2.08525 0.00011 0.00086 -0.00026 0.00055 2.08580 A11 2.16372 -0.00032 -0.00185 -0.00066 -0.00209 2.16163 A12 2.03364 0.00021 0.00089 0.00095 0.00166 2.03530 A13 2.10854 0.00004 -0.00058 0.00037 -0.00016 2.10838 A14 2.08903 -0.00004 0.00037 -0.00045 -0.00010 2.08893 A15 2.08561 0.00000 0.00021 0.00008 0.00027 2.08588 A16 2.08980 0.00001 0.00000 0.00005 0.00004 2.08984 A17 2.09661 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A18 2.09677 0.00002 -0.00002 0.00027 0.00025 2.09702 A19 1.94306 0.00014 0.00074 -0.00144 -0.00070 1.94236 A20 1.97104 -0.00006 -0.00025 0.00272 0.00246 1.97350 A21 1.91496 -0.00009 -0.00053 -0.00093 -0.00149 1.91347 A22 1.90072 0.00001 0.00027 -0.00037 -0.00014 1.90058 A23 1.85533 -0.00011 -0.00069 -0.00062 -0.00131 1.85403 A24 1.87390 0.00010 0.00044 0.00052 0.00100 1.87490 A25 1.94720 0.00002 0.00254 0.00005 0.00242 1.94962 A26 2.01130 0.00038 -0.00288 -0.00084 -0.00325 2.00806 A27 1.92715 -0.00006 -0.00146 0.00077 -0.00073 1.92642 A28 1.78445 -0.00015 0.00043 -0.00092 -0.00061 1.78384 A29 1.91248 -0.00010 -0.00061 -0.00123 -0.00181 1.91067 A30 1.87448 -0.00011 0.00215 0.00206 0.00403 1.87852 A31 1.69147 -0.00022 -0.00508 0.00136 -0.00354 1.68793 A32 1.88488 -0.00018 -0.00048 -0.00034 -0.00087 1.88401 A33 1.91468 0.00035 0.00143 -0.00013 0.00125 1.91593 A34 2.06342 0.00042 -0.00403 -0.00124 -0.00494 2.05847 D1 0.00037 -0.00001 0.00022 -0.00031 -0.00009 0.00027 D2 -3.13698 -0.00007 -0.00028 -0.00058 -0.00086 -3.13785 D3 3.14057 -0.00001 -0.00008 -0.00074 -0.00082 3.13975 D4 0.00322 -0.00007 -0.00058 -0.00101 -0.00159 0.00163 D5 0.00685 -0.00001 -0.00004 -0.00141 -0.00145 0.00540 D6 -3.13797 -0.00002 0.00014 -0.00162 -0.00148 -3.13945 D7 -3.13335 -0.00001 0.00026 -0.00098 -0.00073 -3.13407 D8 0.00502 -0.00002 0.00044 -0.00120 -0.00076 0.00426 D9 -0.00832 0.00002 -0.00017 0.00247 0.00231 -0.00601 D10 3.11241 -0.00005 0.00002 0.00129 0.00129 3.11369 D11 3.12903 0.00008 0.00033 0.00274 0.00308 3.13211 D12 -0.03343 0.00000 0.00052 0.00156 0.00206 -0.03137 D13 0.00900 -0.00002 -0.00006 -0.00289 -0.00296 0.00604 D14 -3.09510 -0.00014 -0.00311 -0.00381 -0.00699 -3.10209 D15 -3.11080 0.00005 -0.00025 -0.00163 -0.00188 -3.11267 D16 0.06829 -0.00007 -0.00330 -0.00255 -0.00591 0.06238 D17 0.53461 0.00004 0.00382 0.01298 0.01677 0.55138 D18 2.67921 0.00012 0.00454 0.01341 0.01788 2.69709 D19 -1.51427 0.00015 0.00455 0.01520 0.01973 -1.49454 D20 -2.62856 -0.00004 0.00400 0.01174 0.01570 -2.61285 D21 -0.48395 0.00004 0.00472 0.01217 0.01681 -0.46714 D22 1.60575 0.00007 0.00474 0.01396 0.01866 1.62441 D23 -0.00188 0.00000 0.00024 0.00121 0.00145 -0.00043 D24 -3.13933 -0.00002 -0.00181 0.00257 0.00076 -3.13858 D25 3.10496 0.00011 0.00310 0.00203 0.00512 3.11008 D26 -0.03249 0.00008 0.00104 0.00339 0.00443 -0.02807 D27 -2.19950 0.00011 -0.00836 -0.00785 -0.01620 -2.21571 D28 -0.17491 0.00019 -0.00789 -0.00957 -0.01743 -0.19234 D29 1.95242 0.00027 -0.00831 -0.00685 -0.01504 1.93737 D30 0.97857 -0.00001 -0.01136 -0.00872 -0.02011 0.95846 D31 3.00316 0.00007 -0.01088 -0.01044 -0.02134 2.98182 D32 -1.15270 0.00015 -0.01130 -0.00772 -0.01895 -1.17165 D33 -0.00611 0.00001 -0.00019 0.00096 0.00077 -0.00534 D34 3.13871 0.00002 -0.00037 0.00117 0.00080 3.13952 D35 3.13135 0.00003 0.00186 -0.00040 0.00146 3.13282 D36 -0.00701 0.00005 0.00168 -0.00019 0.00149 -0.00551 D37 0.85692 -0.00002 0.00260 -0.00970 -0.00709 0.84983 D38 -1.12154 -0.00027 0.00322 -0.01001 -0.00678 -1.12832 D39 3.02492 0.00012 0.00359 -0.00993 -0.00637 3.01855 D40 1.04645 -0.00012 0.00421 -0.01025 -0.00606 1.04039 D41 -1.25625 0.00005 0.00315 -0.01057 -0.00744 -1.26370 D42 3.04847 -0.00019 0.00377 -0.01088 -0.00714 3.04133 D43 0.77572 0.00025 0.01798 0.01034 0.02854 0.80426 D44 2.89115 0.00039 0.01989 0.00931 0.02935 2.92050 D45 -1.37972 0.00016 0.02024 0.00832 0.02862 -1.35110 D46 -1.05113 -0.00018 -0.01462 -0.00091 -0.01557 -1.06670 D47 0.90296 -0.00038 -0.01702 -0.00074 -0.01772 0.88524 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.039446 0.001800 NO RMS Displacement 0.011115 0.001200 NO Predicted change in Energy=-1.831831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876433 -1.030110 0.165717 2 6 0 -1.616015 -1.397094 0.632938 3 6 0 -0.530513 -0.503020 0.555773 4 6 0 -0.727166 0.769184 -0.006725 5 6 0 -2.003265 1.129709 -0.475206 6 6 0 -3.072875 0.240501 -0.388320 7 1 0 0.918098 -2.035338 0.999737 8 1 0 -3.707173 -1.731021 0.229458 9 1 0 -1.468239 -2.387839 1.059642 10 6 0 0.783001 -0.941350 1.105312 11 6 0 0.369002 1.785944 -0.185187 12 1 0 -2.158448 2.114839 -0.914673 13 1 0 -4.056359 0.531237 -0.752397 14 1 0 0.098542 2.765129 0.265086 15 16 0 2.199277 -0.094441 0.331886 16 8 0 1.593910 1.476733 0.478399 17 8 0 2.239398 -0.479892 -1.078928 18 1 0 0.596485 1.924555 -1.264783 19 1 0 0.821941 -0.727585 2.193947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393423 0.000000 3 C 2.435839 1.408417 0.000000 4 C 2.808299 2.427341 1.404841 0.000000 5 C 2.416200 2.786159 2.428523 1.406372 0.000000 6 C 1.399999 2.418084 2.812071 2.434641 1.393667 7 H 4.013046 2.638867 2.154895 3.403704 4.552729 8 H 1.088793 2.155748 3.421351 3.897083 3.403474 9 H 2.150707 1.088802 2.164661 3.413667 3.874940 10 C 3.779176 2.487190 1.489780 2.538337 3.814525 11 C 4.311165 3.839447 2.568561 1.505734 2.478388 12 H 3.401977 3.875953 3.415490 2.164192 1.089813 13 H 2.161703 3.404834 3.900332 3.419966 2.156431 14 H 4.823297 4.516539 3.340810 2.177033 2.764096 15 S 5.163905 4.042770 2.769262 3.069946 4.450989 16 O 5.134783 4.311192 2.904923 2.474543 3.737573 17 O 5.293733 4.316938 3.216393 3.392685 4.577717 18 H 4.778864 4.419260 3.236923 2.160936 2.830886 19 H 4.228854 2.971299 2.136158 3.079448 4.307633 6 7 8 9 10 6 C 0.000000 7 H 4.799376 0.000000 8 H 2.161222 4.698837 0.000000 9 H 3.402885 2.412975 2.476579 0.000000 10 C 4.300638 1.107342 4.642453 2.676285 0.000000 11 C 3.778383 4.038285 5.399647 4.727105 3.045475 12 H 2.150900 5.509452 4.300957 4.964717 4.698165 13 H 1.088264 5.865364 2.490739 4.301494 5.388784 14 H 4.105920 4.925024 5.890680 5.444190 3.861664 15 S 5.331648 2.419613 6.129848 4.386340 1.822438 16 O 4.904932 3.614299 6.201059 4.964828 2.626351 17 O 5.405197 2.913090 6.216021 4.686184 2.665509 18 H 4.131396 4.572990 5.841017 5.316276 3.723648 19 H 4.772304 1.773584 5.037755 3.047624 1.110107 11 12 13 14 15 11 C 0.000000 12 H 2.651099 0.000000 13 H 4.634634 2.477134 0.000000 14 H 1.111169 2.628443 4.825841 0.000000 15 S 2.674531 5.042280 6.379664 3.548900 0.000000 16 O 1.427009 4.053149 5.859552 1.985344 1.690125 17 O 3.071020 5.108880 6.384791 4.113368 1.463071 18 H 1.111976 2.783602 4.883936 1.815216 3.032266 19 H 3.490452 5.160000 5.836384 4.054979 2.401082 16 17 18 19 16 O 0.000000 17 O 2.582692 0.000000 18 H 2.057689 2.918059 0.000000 19 H 2.897940 3.575226 4.364343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945286 -0.862764 0.139123 2 6 0 1.708251 -1.443289 -0.133572 3 6 0 0.553243 -0.648564 -0.267765 4 6 0 0.656471 0.744278 -0.116388 5 6 0 1.909709 1.320175 0.158606 6 6 0 3.048208 0.526024 0.282907 7 1 0 -0.771587 -2.344977 -0.164901 8 1 0 3.830508 -1.488235 0.242267 9 1 0 1.633522 -2.524207 -0.240907 10 6 0 -0.732874 -1.325405 -0.595228 11 6 0 -0.516802 1.685187 -0.189565 12 1 0 1.992643 2.400094 0.279394 13 1 0 4.013060 0.983025 0.493927 14 1 0 -0.342978 2.502613 -0.921888 15 16 0 -2.194208 -0.392137 -0.034162 16 8 0 -1.728768 1.103699 -0.668483 17 8 0 -2.162679 -0.341324 1.427686 18 1 0 -0.725506 2.122356 0.811343 19 1 0 -0.819715 -1.449338 -1.694972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1299545 0.7425645 0.6208890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3430451323 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002326 0.000530 -0.000053 Ang= 0.27 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) = -0.779875252906E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017986 0.000019311 -0.000030715 2 6 0.000022504 -0.000026013 0.000043758 3 6 -0.000057714 0.000111140 0.000075537 4 6 -0.000060742 0.000269002 -0.000243261 5 6 0.000031217 -0.000121855 -0.000044881 6 6 0.000014097 0.000016860 0.000068088 7 1 -0.000009469 0.000000939 -0.000034151 8 1 -0.000003722 0.000008770 0.000004795 9 1 -0.000022344 0.000029247 0.000062103 10 6 0.000044941 -0.000209547 0.000129140 11 6 -0.000160105 -0.000082630 0.000140043 12 1 0.000001619 -0.000009424 0.000008338 13 1 0.000002897 -0.000014740 -0.000028868 14 1 0.000048538 0.000027927 -0.000064882 15 16 -0.000030344 0.001074301 0.000258241 16 8 0.000182248 -0.000727807 0.000047669 17 8 0.000010951 -0.000315671 -0.000272805 18 1 0.000003942 0.000088468 0.000014393 19 1 -0.000000529 -0.000138278 -0.000132541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074301 RMS 0.000201746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579579 RMS 0.000092455 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.78D-05 DEPred=-1.83D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 1.1618D+00 2.6002D-01 Trust test= 1.52D+00 RLast= 8.67D-02 DXMaxT set to 6.91D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00407 0.01260 0.01614 0.01758 Eigenvalues --- 0.01997 0.02095 0.02119 0.02121 0.02131 Eigenvalues --- 0.02506 0.04357 0.05749 0.06239 0.06670 Eigenvalues --- 0.07075 0.10154 0.10981 0.12014 0.12277 Eigenvalues --- 0.14570 0.15996 0.16002 0.16003 0.16022 Eigenvalues --- 0.19491 0.21363 0.22002 0.22489 0.22774 Eigenvalues --- 0.23965 0.24661 0.31959 0.32206 0.32633 Eigenvalues --- 0.33010 0.33200 0.34148 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37339 0.40521 0.41675 Eigenvalues --- 0.43818 0.45745 0.45847 0.46439 0.58345 Eigenvalues --- 0.91460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66476583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64390 -0.36571 -0.25761 -0.12016 0.09959 Iteration 1 RMS(Cart)= 0.01315567 RMS(Int)= 0.00010537 Iteration 2 RMS(Cart)= 0.00011799 RMS(Int)= 0.00004506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00002 0.00051 -0.00030 0.00019 2.63338 R2 2.64561 -0.00003 0.00035 -0.00046 -0.00013 2.64549 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R4 2.66152 0.00001 0.00019 -0.00025 -0.00006 2.66146 R5 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05750 R6 2.65477 0.00011 0.00058 -0.00012 0.00049 2.65525 R7 2.81528 0.00014 0.00176 -0.00007 0.00164 2.81691 R8 2.65766 -0.00006 -0.00002 -0.00042 -0.00042 2.65724 R9 2.84542 -0.00010 -0.00083 -0.00037 -0.00114 2.84429 R10 2.63365 -0.00002 0.00034 -0.00033 0.00001 2.63366 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09257 0.00000 0.00046 0.00014 0.00060 2.09318 R14 3.44391 0.00014 -0.00011 0.00005 -0.00014 3.44377 R15 2.09780 -0.00016 -0.00047 -0.00017 -0.00064 2.09715 R16 2.09981 -0.00001 -0.00043 0.00022 -0.00021 2.09960 R17 2.69666 0.00011 -0.00139 0.00036 -0.00097 2.69568 R18 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R19 3.19387 -0.00058 -0.00113 -0.00102 -0.00214 3.19173 R20 2.76480 0.00035 0.00045 0.00040 0.00084 2.76565 A1 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00007 0.00001 2.09482 A4 2.10784 -0.00002 0.00000 0.00018 0.00020 2.10804 A5 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A6 2.08806 0.00001 -0.00002 0.00003 0.00000 2.08807 A7 2.08165 0.00000 -0.00018 -0.00020 -0.00037 2.08128 A8 2.06298 -0.00004 -0.00040 -0.00139 -0.00185 2.06113 A9 2.13834 0.00004 0.00057 0.00162 0.00223 2.14057 A10 2.08580 -0.00003 0.00026 -0.00005 0.00017 2.08597 A11 2.16163 -0.00013 -0.00155 -0.00007 -0.00145 2.16018 A12 2.03530 0.00015 0.00141 0.00011 0.00141 2.03670 A13 2.10838 0.00002 -0.00011 0.00019 0.00011 2.10849 A14 2.08893 -0.00001 0.00003 -0.00005 -0.00004 2.08889 A15 2.08588 -0.00001 0.00009 -0.00014 -0.00007 2.08581 A16 2.08984 0.00002 0.00002 -0.00008 -0.00005 2.08979 A17 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A18 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A19 1.94236 0.00005 -0.00102 -0.00106 -0.00205 1.94031 A20 1.97350 -0.00005 0.00290 0.00156 0.00443 1.97793 A21 1.91347 -0.00002 -0.00127 0.00047 -0.00082 1.91266 A22 1.90058 0.00004 -0.00078 -0.00067 -0.00145 1.89913 A23 1.85403 -0.00003 -0.00108 -0.00009 -0.00117 1.85285 A24 1.87490 0.00001 0.00108 -0.00029 0.00081 1.87570 A25 1.94962 0.00003 0.00090 0.00031 0.00112 1.95074 A26 2.00806 0.00002 -0.00022 -0.00132 -0.00128 2.00677 A27 1.92642 0.00006 -0.00047 0.00079 0.00029 1.92671 A28 1.78384 0.00002 -0.00020 0.00031 0.00005 1.78389 A29 1.91067 -0.00008 -0.00124 -0.00048 -0.00171 1.90897 A30 1.87852 -0.00007 0.00120 0.00034 0.00145 1.87996 A31 1.68793 -0.00002 0.00031 0.00144 0.00179 1.68972 A32 1.88401 -0.00016 -0.00028 -0.00119 -0.00147 1.88254 A33 1.91593 0.00015 -0.00137 0.00098 -0.00041 1.91552 A34 2.05847 0.00017 -0.00157 0.00026 -0.00116 2.05731 D1 0.00027 0.00000 0.00070 -0.00005 0.00065 0.00092 D2 -3.13785 -0.00003 -0.00011 -0.00024 -0.00036 -3.13820 D3 3.13975 0.00000 -0.00007 0.00035 0.00028 3.14003 D4 0.00163 -0.00002 -0.00088 0.00016 -0.00072 0.00091 D5 0.00540 -0.00001 -0.00118 -0.00061 -0.00178 0.00362 D6 -3.13945 -0.00001 -0.00081 -0.00072 -0.00153 -3.14098 D7 -3.13407 -0.00001 -0.00041 -0.00100 -0.00142 -3.13549 D8 0.00426 -0.00002 -0.00005 -0.00111 -0.00116 0.00310 D9 -0.00601 0.00002 0.00087 0.00144 0.00232 -0.00369 D10 3.11369 0.00000 0.00009 0.00301 0.00309 3.11679 D11 3.13211 0.00005 0.00169 0.00163 0.00332 3.13543 D12 -0.03137 0.00003 0.00091 0.00320 0.00409 -0.02728 D13 0.00604 -0.00003 -0.00195 -0.00216 -0.00411 0.00193 D14 -3.10209 -0.00005 -0.00726 -0.00161 -0.00887 -3.11096 D15 -3.11267 -0.00001 -0.00111 -0.00376 -0.00487 -3.11754 D16 0.06238 -0.00003 -0.00642 -0.00321 -0.00963 0.05275 D17 0.55138 0.00003 0.01444 0.00914 0.02358 0.57496 D18 2.69709 0.00009 0.01479 0.00860 0.02339 2.72048 D19 -1.49454 0.00006 0.01718 0.00959 0.02676 -1.46779 D20 -2.61285 0.00001 0.01362 0.01073 0.02434 -2.58851 D21 -0.46714 0.00007 0.01397 0.01020 0.02415 -0.44299 D22 1.62441 0.00004 0.01635 0.01119 0.02752 1.65193 D23 -0.00043 0.00002 0.00149 0.00154 0.00303 0.00260 D24 -3.13858 0.00000 -0.00002 0.00110 0.00107 -3.13751 D25 3.11008 0.00003 0.00637 0.00102 0.00740 3.11749 D26 -0.02807 0.00002 0.00485 0.00058 0.00545 -0.02262 D27 -2.21571 0.00003 -0.00689 -0.00482 -0.01171 -2.22742 D28 -0.19234 0.00010 -0.00665 -0.00508 -0.01171 -0.20406 D29 1.93737 0.00007 -0.00559 -0.00497 -0.01051 1.92687 D30 0.95846 0.00001 -0.01204 -0.00427 -0.01633 0.94213 D31 2.98182 0.00008 -0.01180 -0.00454 -0.01633 2.96549 D32 -1.17165 0.00005 -0.01074 -0.00442 -0.01512 -1.18677 D33 -0.00534 0.00000 0.00008 -0.00014 -0.00006 -0.00540 D34 3.13952 0.00001 -0.00028 -0.00003 -0.00031 3.13920 D35 3.13282 0.00001 0.00160 0.00030 0.00190 3.13471 D36 -0.00551 0.00002 0.00123 0.00040 0.00164 -0.00387 D37 0.84983 -0.00006 -0.00930 -0.00860 -0.01792 0.83191 D38 -1.12832 -0.00017 -0.00787 -0.00993 -0.01780 -1.14613 D39 3.01855 0.00000 -0.00916 -0.00938 -0.01855 3.00000 D40 1.04039 -0.00011 -0.00773 -0.01070 -0.01843 1.02196 D41 -1.26370 -0.00001 -0.01024 -0.00997 -0.02023 -1.28392 D42 3.04133 -0.00012 -0.00881 -0.01129 -0.02011 3.02122 D43 0.80426 0.00004 0.01025 0.00574 0.01607 0.82033 D44 2.92050 0.00010 0.01110 0.00562 0.01679 2.93729 D45 -1.35110 0.00000 0.01010 0.00535 0.01547 -1.33564 D46 -1.06670 -0.00002 -0.00185 0.00054 -0.00136 -1.06806 D47 0.88524 -0.00017 -0.00241 0.00013 -0.00230 0.88295 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.056909 0.001800 NO RMS Displacement 0.013153 0.001200 NO Predicted change in Energy=-9.110950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880022 -1.026538 0.173972 2 6 0 -1.618569 -1.394288 0.638091 3 6 0 -0.531187 -0.503298 0.552739 4 6 0 -0.728010 0.767959 -0.012476 5 6 0 -2.004370 1.128354 -0.479676 6 6 0 -3.075447 0.241608 -0.385871 7 1 0 0.922013 -2.038225 0.969622 8 1 0 -3.712190 -1.725108 0.244373 9 1 0 -1.471851 -2.383073 1.069635 10 6 0 0.783941 -0.946581 1.096763 11 6 0 0.368319 1.784038 -0.188737 12 1 0 -2.159211 2.112207 -0.922026 13 1 0 -4.059316 0.532444 -0.748837 14 1 0 0.092732 2.767609 0.248402 15 16 0 2.202996 -0.083485 0.346852 16 8 0 1.584991 1.481680 0.491831 17 8 0 2.263605 -0.462436 -1.065452 18 1 0 0.606975 1.913430 -1.267072 19 1 0 0.817768 -0.756159 2.189547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393525 0.000000 3 C 2.436036 1.408384 0.000000 4 C 2.808227 2.427271 1.405099 0.000000 5 C 2.416108 2.786030 2.428670 1.406149 0.000000 6 C 1.399932 2.418087 2.812317 2.434528 1.393672 7 H 4.013981 2.641803 2.154433 3.400259 4.548780 8 H 1.088788 2.155854 3.421503 3.897010 3.403401 9 H 2.150661 1.088785 2.164620 3.413688 3.874797 10 C 3.779228 2.486539 1.490646 2.540877 3.816437 11 C 4.310756 3.838375 2.567256 1.505132 2.478755 12 H 3.401838 3.875792 3.415591 2.163936 1.089779 13 H 2.161651 3.404866 3.900584 3.419838 2.156468 14 H 4.820618 4.516834 3.343760 2.177217 2.759546 15 S 5.172650 4.050603 2.773877 3.073251 4.455742 16 O 5.131134 4.307595 2.902078 2.472589 3.735262 17 O 5.320835 4.340701 3.229718 3.401822 4.592315 18 H 4.783218 4.418562 3.232291 2.160625 2.838215 19 H 4.220107 2.958033 2.136062 3.092130 4.317476 6 7 8 9 10 6 C 0.000000 7 H 4.797362 0.000000 8 H 2.161162 4.701049 0.000000 9 H 3.402788 2.420642 2.476508 0.000000 10 C 4.301729 1.107662 4.641968 2.674480 0.000000 11 C 3.778555 4.032129 5.399282 4.725943 3.046560 12 H 2.150835 5.504394 4.300840 4.964546 4.700408 13 H 1.088269 5.863026 2.490684 4.301401 5.389888 14 H 4.101260 4.929899 5.887440 5.445352 3.872040 15 S 5.338963 2.418629 6.139614 4.394886 1.822366 16 O 4.901818 3.613523 6.197165 4.961295 2.627560 17 O 5.427981 2.902500 6.246608 4.711802 2.664390 18 H 4.139050 4.551662 5.846248 5.314288 3.714660 19 H 4.773409 1.772788 5.024249 3.023806 1.109766 11 12 13 14 15 11 C 0.000000 12 H 2.652134 0.000000 13 H 4.635100 2.477104 0.000000 14 H 1.111059 2.621201 4.819745 0.000000 15 S 2.672178 5.045787 6.387210 3.548470 0.000000 16 O 1.426493 4.051617 5.856492 1.984870 1.688990 17 O 3.067145 5.119634 6.408538 4.107565 1.463517 18 H 1.111983 2.794701 4.893870 1.814036 3.023195 19 H 3.508680 5.174149 5.837854 4.087868 2.401431 16 17 18 19 16 O 0.000000 17 O 2.581711 0.000000 18 H 2.058316 2.903414 0.000000 19 H 2.911837 3.573757 4.372569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950728 -0.861016 0.134464 2 6 0 1.712883 -1.443279 -0.131279 3 6 0 0.555779 -0.650463 -0.258163 4 6 0 0.658549 0.742937 -0.109242 5 6 0 1.911961 1.320233 0.160840 6 6 0 3.052221 0.527703 0.279267 7 1 0 -0.771312 -2.342048 -0.120492 8 1 0 3.837546 -1.485162 0.231708 9 1 0 1.639523 -2.524161 -0.239746 10 6 0 -0.731298 -1.332576 -0.574673 11 6 0 -0.515637 1.681427 -0.186339 12 1 0 1.994141 2.400284 0.280647 13 1 0 4.017360 0.985946 0.486266 14 1 0 -0.338197 2.504748 -0.910983 15 16 0 -2.197411 -0.390151 -0.042350 16 8 0 -1.720664 1.099313 -0.680236 17 8 0 -2.185011 -0.328747 1.419825 18 1 0 -0.733766 2.112214 0.815334 19 1 0 -0.812445 -1.483732 -1.671098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375223 0.7403464 0.6190339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2728094005 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001838 0.000879 0.000175 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) = -0.779992224789E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041948 0.000000744 -0.000054963 2 6 -0.000038461 -0.000015449 0.000043347 3 6 0.000320505 0.000102273 0.000015551 4 6 -0.000040413 -0.000182095 0.000274452 5 6 -0.000042528 -0.000007141 0.000037886 6 6 -0.000010675 -0.000056991 -0.000001990 7 1 -0.000037368 0.000031265 -0.000088892 8 1 0.000001185 0.000005683 0.000016305 9 1 -0.000013623 -0.000001267 0.000020703 10 6 -0.000392952 -0.000231107 -0.000015653 11 6 -0.000215824 0.000260761 -0.000380304 12 1 0.000005802 0.000008055 -0.000032494 13 1 0.000004039 -0.000006536 -0.000021963 14 1 -0.000014374 0.000059644 0.000040079 15 16 -0.000055233 0.000599497 0.000078031 16 8 0.000378517 -0.000402346 0.000217643 17 8 0.000001825 -0.000219398 -0.000062288 18 1 0.000047774 0.000066965 -0.000065675 19 1 0.000059854 -0.000012556 -0.000019775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599497 RMS 0.000162891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380714 RMS 0.000079638 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.17D-05 DEPred=-9.11D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 1.1618D+00 2.7256D-01 Trust test= 1.28D+00 RLast= 9.09D-02 DXMaxT set to 6.91D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00331 0.01356 0.01613 0.01757 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02578 0.04397 0.05753 0.06142 0.06765 Eigenvalues --- 0.07127 0.10238 0.11007 0.12004 0.12269 Eigenvalues --- 0.14399 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19537 0.21755 0.22002 0.22565 0.22827 Eigenvalues --- 0.24255 0.24646 0.32027 0.32315 0.32711 Eigenvalues --- 0.32966 0.33202 0.34341 0.34874 0.34933 Eigenvalues --- 0.34999 0.35047 0.37835 0.41576 0.41705 Eigenvalues --- 0.44535 0.45844 0.46396 0.47634 0.62020 Eigenvalues --- 0.91225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28569499D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56336 -0.68022 0.09884 0.10261 -0.08458 Iteration 1 RMS(Cart)= 0.01219735 RMS(Int)= 0.00010157 Iteration 2 RMS(Cart)= 0.00010813 RMS(Int)= 0.00005369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00005 -0.00007 0.00031 0.00025 2.63363 R2 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R3 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R4 2.66146 0.00004 -0.00019 0.00062 0.00041 2.66187 R5 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05758 R6 2.65525 -0.00003 0.00014 0.00001 0.00009 2.65535 R7 2.81691 -0.00031 0.00066 -0.00026 0.00039 2.81730 R8 2.65724 0.00005 -0.00027 0.00037 0.00008 2.65732 R9 2.84429 0.00022 -0.00048 0.00042 -0.00008 2.84421 R10 2.63366 0.00002 -0.00013 0.00037 0.00026 2.63392 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00008 0.00006 2.05658 R13 2.09318 -0.00003 0.00038 0.00013 0.00051 2.09369 R14 3.44377 0.00011 -0.00034 0.00027 -0.00006 3.44371 R15 2.09715 -0.00002 -0.00020 0.00005 -0.00015 2.09701 R16 2.09960 0.00007 -0.00011 0.00007 -0.00004 2.09956 R17 2.69568 0.00038 -0.00047 0.00050 0.00003 2.69572 R18 2.10134 0.00008 -0.00004 0.00016 0.00011 2.10146 R19 3.19173 -0.00023 -0.00043 -0.00037 -0.00078 3.19095 R20 2.76565 0.00012 0.00045 0.00018 0.00063 2.76628 A1 2.09279 0.00000 0.00000 -0.00009 -0.00008 2.09272 A2 2.09557 0.00000 -0.00003 0.00002 -0.00001 2.09555 A3 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A4 2.10804 0.00001 0.00014 0.00018 0.00028 2.10832 A5 2.08708 -0.00002 -0.00012 -0.00020 -0.00030 2.08678 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08128 0.00002 -0.00022 -0.00015 -0.00035 2.08093 A8 2.06113 -0.00013 -0.00121 -0.00086 -0.00192 2.05921 A9 2.14057 0.00011 0.00143 0.00101 0.00228 2.14285 A10 2.08597 -0.00005 0.00009 0.00000 0.00012 2.08609 A11 2.16018 0.00007 -0.00064 0.00015 -0.00067 2.15951 A12 2.03670 -0.00002 0.00059 -0.00018 0.00056 2.03726 A13 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A14 2.08889 -0.00001 0.00000 -0.00012 -0.00010 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00009 2.08572 A16 2.08979 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A17 2.09633 0.00000 0.00006 0.00007 0.00013 2.09646 A18 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A19 1.94031 0.00000 -0.00128 -0.00082 -0.00204 1.93827 A20 1.97793 -0.00005 0.00285 0.00097 0.00365 1.98158 A21 1.91266 0.00004 -0.00056 0.00051 -0.00002 1.91264 A22 1.89913 0.00004 -0.00092 -0.00058 -0.00142 1.89771 A23 1.85285 0.00002 -0.00052 0.00030 -0.00024 1.85261 A24 1.87570 -0.00004 0.00027 -0.00041 -0.00012 1.87559 A25 1.95074 0.00004 0.00063 0.00018 0.00086 1.95160 A26 2.00677 -0.00021 -0.00090 -0.00145 -0.00256 2.00422 A27 1.92671 0.00010 0.00006 0.00074 0.00084 1.92755 A28 1.78389 0.00007 0.00002 -0.00033 -0.00024 1.78365 A29 1.90897 -0.00004 -0.00070 0.00005 -0.00066 1.90831 A30 1.87996 0.00003 0.00087 0.00079 0.00173 1.88169 A31 1.68972 0.00010 0.00141 0.00129 0.00253 1.69225 A32 1.88254 -0.00017 -0.00064 -0.00100 -0.00165 1.88089 A33 1.91552 0.00011 -0.00106 0.00050 -0.00052 1.91500 A34 2.05731 0.00000 -0.00135 -0.00048 -0.00198 2.05533 D1 0.00092 -0.00002 0.00033 -0.00075 -0.00042 0.00050 D2 -3.13820 -0.00001 -0.00018 -0.00008 -0.00026 -3.13846 D3 3.14003 -0.00001 0.00021 -0.00064 -0.00042 3.13961 D4 0.00091 0.00000 -0.00029 0.00003 -0.00026 0.00064 D5 0.00362 -0.00001 -0.00072 -0.00054 -0.00126 0.00236 D6 -3.14098 -0.00001 -0.00050 -0.00045 -0.00095 3.14125 D7 -3.13549 -0.00002 -0.00061 -0.00065 -0.00126 -3.13675 D8 0.00310 -0.00002 -0.00039 -0.00056 -0.00095 0.00214 D9 -0.00369 0.00003 0.00089 0.00141 0.00229 -0.00141 D10 3.11679 0.00003 0.00115 0.00144 0.00258 3.11937 D11 3.13543 0.00002 0.00139 0.00074 0.00213 3.13756 D12 -0.02728 0.00002 0.00165 0.00077 0.00243 -0.02485 D13 0.00193 -0.00001 -0.00169 -0.00078 -0.00246 -0.00053 D14 -3.11096 0.00004 -0.00338 0.00049 -0.00287 -3.11383 D15 -3.11754 -0.00001 -0.00193 -0.00080 -0.00272 -3.12026 D16 0.05275 0.00004 -0.00362 0.00048 -0.00313 0.04962 D17 0.57496 0.00003 0.01402 0.00708 0.02112 0.59608 D18 2.72048 0.00005 0.01394 0.00641 0.02039 2.74086 D19 -1.46779 -0.00001 0.01577 0.00689 0.02265 -1.44514 D20 -2.58851 0.00003 0.01426 0.00710 0.02139 -2.56712 D21 -0.44299 0.00005 0.01419 0.00643 0.02066 -0.42233 D22 1.65193 -0.00001 0.01602 0.00691 0.02292 1.67484 D23 0.00260 -0.00001 0.00131 -0.00049 0.00082 0.00342 D24 -3.13751 0.00003 0.00021 0.00091 0.00112 -3.13638 D25 3.11749 -0.00006 0.00287 -0.00167 0.00118 3.11867 D26 -0.02262 -0.00002 0.00176 -0.00027 0.00148 -0.02114 D27 -2.22742 0.00002 -0.01007 -0.00573 -0.01579 -2.24321 D28 -0.20406 0.00000 -0.01020 -0.00701 -0.01720 -0.22126 D29 1.92687 -0.00004 -0.00965 -0.00644 -0.01613 1.91074 D30 0.94213 0.00007 -0.01171 -0.00450 -0.01618 0.92595 D31 2.96549 0.00005 -0.01184 -0.00577 -0.01759 2.94790 D32 -1.18677 0.00001 -0.01129 -0.00521 -0.01652 -1.20329 D33 -0.00540 0.00002 -0.00010 0.00116 0.00106 -0.00434 D34 3.13920 0.00003 -0.00032 0.00107 0.00075 3.13996 D35 3.13471 -0.00002 0.00100 -0.00024 0.00075 3.13547 D36 -0.00387 -0.00002 0.00078 -0.00033 0.00045 -0.00342 D37 0.83191 0.00000 -0.01120 -0.00614 -0.01736 0.81456 D38 -1.14613 -0.00012 -0.01044 -0.00693 -0.01737 -1.16349 D39 3.00000 -0.00001 -0.01153 -0.00695 -0.01850 2.98150 D40 1.02196 -0.00012 -0.01078 -0.00774 -0.01851 1.00345 D41 -1.28392 0.00001 -0.01246 -0.00710 -0.01956 -1.30349 D42 3.02122 -0.00010 -0.01171 -0.00790 -0.01957 3.00165 D43 0.82033 -0.00002 0.01149 0.00607 0.01752 0.83785 D44 2.93729 -0.00003 0.01180 0.00528 0.01704 2.95434 D45 -1.33564 -0.00003 0.01136 0.00550 0.01687 -1.31877 D46 -1.06806 -0.00002 -0.00107 -0.00014 -0.00110 -1.06916 D47 0.88295 -0.00013 -0.00144 -0.00054 -0.00196 0.88099 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.051575 0.001800 NO RMS Displacement 0.012195 0.001200 NO Predicted change in Energy=-3.684270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882928 -1.023978 0.180220 2 6 0 -1.620519 -1.392242 0.641722 3 6 0 -0.531663 -0.503291 0.550526 4 6 0 -0.729008 0.767579 -0.015500 5 6 0 -2.006179 1.128439 -0.480244 6 6 0 -3.078148 0.242988 -0.382463 7 1 0 0.924915 -2.040121 0.942329 8 1 0 -3.715847 -1.721245 0.254911 9 1 0 -1.474267 -2.380078 1.075683 10 6 0 0.784089 -0.951123 1.089867 11 6 0 0.368056 1.782356 -0.194332 12 1 0 -2.160972 2.111655 -0.924145 13 1 0 -4.062412 0.534072 -0.744246 14 1 0 0.088625 2.771315 0.227907 15 16 0 2.205679 -0.073345 0.362209 16 8 0 1.576669 1.487309 0.503618 17 8 0 2.286006 -0.447406 -1.050760 18 1 0 0.617247 1.899091 -1.271790 19 1 0 0.813824 -0.781836 2.186163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393657 0.000000 3 C 2.436533 1.408601 0.000000 4 C 2.808444 2.427253 1.405148 0.000000 5 C 2.416155 2.785925 2.428833 1.406191 0.000000 6 C 1.399974 2.418185 2.812826 2.434814 1.393809 7 H 4.014104 2.643737 2.153364 3.396480 4.544756 8 H 1.088813 2.155984 3.421963 3.897253 3.403545 9 H 2.150625 1.088822 2.164861 3.413772 3.874731 10 C 3.778859 2.485469 1.490853 2.542683 3.817777 11 C 4.310997 3.838162 2.566806 1.505092 2.479181 12 H 3.401917 3.875735 3.415735 2.163954 1.089826 13 H 2.161791 3.405061 3.901122 3.420115 2.156633 14 H 4.820441 4.519692 3.348415 2.177780 2.754763 15 S 5.179841 4.056773 2.777293 3.076070 4.460242 16 O 5.128270 4.304984 2.899957 2.470554 3.732770 17 O 5.344683 4.360980 3.241373 3.411490 4.607779 18 H 4.785802 4.416106 3.226805 2.161247 2.846544 19 H 4.212887 2.946849 2.136172 3.102956 4.325656 6 7 8 9 10 6 C 0.000000 7 H 4.795017 0.000000 8 H 2.161277 4.702223 0.000000 9 H 3.402808 2.426815 2.476371 0.000000 10 C 4.302387 1.107933 4.641084 2.672505 0.000000 11 C 3.779070 4.026590 5.399565 4.725776 3.048633 12 H 2.150941 5.499425 4.301038 4.964529 4.702153 13 H 1.088298 5.860413 2.490959 4.301501 5.390580 14 H 4.097980 4.935555 5.887090 5.449606 3.883708 15 S 5.345413 2.417665 6.147484 4.401371 1.822334 16 O 4.899061 3.613864 6.194142 4.959047 2.630175 17 O 5.449534 2.891663 6.272933 4.732509 2.663039 18 H 4.146026 4.529280 5.849219 5.310024 3.705264 19 H 4.774469 1.772779 5.012998 3.003815 1.109687 11 12 13 14 15 11 C 0.000000 12 H 2.652743 0.000000 13 H 4.635695 2.477217 0.000000 14 H 1.111038 2.612099 4.814711 0.000000 15 S 2.670248 5.049414 6.393917 3.548527 0.000000 16 O 1.426511 4.049479 5.853637 1.984682 1.688577 17 O 3.063307 5.132295 6.431149 4.101663 1.463850 18 H 1.112042 2.807943 4.903141 1.813644 3.013897 19 H 3.527116 5.186108 5.839229 4.121354 2.401256 16 17 18 19 16 O 0.000000 17 O 2.581158 0.000000 18 H 2.059643 2.887848 0.000000 19 H 2.926073 3.571671 4.379892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955249 -0.859984 0.131277 2 6 0 1.716562 -1.443432 -0.128572 3 6 0 0.557724 -0.651886 -0.249854 4 6 0 0.660472 0.741890 -0.104001 5 6 0 1.914598 1.320384 0.160360 6 6 0 3.056122 0.528910 0.275238 7 1 0 -0.770681 -2.338267 -0.081221 8 1 0 3.843056 -1.483373 0.224551 9 1 0 1.643987 -2.524447 -0.236614 10 6 0 -0.729460 -1.338528 -0.556973 11 6 0 -0.514889 1.678995 -0.179247 12 1 0 1.996374 2.400665 0.278789 13 1 0 4.021604 0.988165 0.478513 14 1 0 -0.335060 2.510374 -0.894003 15 16 0 -2.199875 -0.388502 -0.050779 16 8 0 -1.713349 1.097104 -0.689180 17 8 0 -2.205654 -0.319721 1.411442 18 1 0 -0.741381 2.099317 0.825078 19 1 0 -0.806136 -1.513553 -1.650085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1439476 0.7384639 0.6172818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1984034898 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001291 0.000797 0.000171 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) = -0.780043650604E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176640 0.000041728 -0.000029386 2 6 -0.000115815 0.000075940 -0.000046355 3 6 0.000226725 0.000080753 0.000014201 4 6 -0.000072742 -0.000269425 0.000286586 5 6 -0.000084627 -0.000092071 0.000033385 6 6 0.000117766 -0.000028845 0.000026511 7 1 -0.000024680 0.000031737 -0.000078553 8 1 0.000020013 0.000020881 0.000011922 9 1 -0.000002938 0.000018087 -0.000002977 10 6 -0.000424669 -0.000203303 -0.000029736 11 6 -0.000224126 0.000292890 -0.000387694 12 1 0.000007098 -0.000010411 -0.000004147 13 1 0.000028415 -0.000011031 -0.000001971 14 1 -0.000045556 0.000043702 0.000049862 15 16 -0.000021911 0.000379507 -0.000011347 16 8 0.000361949 -0.000285256 0.000153623 17 8 -0.000010361 -0.000126138 0.000046010 18 1 0.000040234 0.000015457 -0.000025731 19 1 0.000048585 0.000025795 -0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424669 RMS 0.000147215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352226 RMS 0.000078276 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.14D-06 DEPred=-3.68D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 1.1618D+00 2.5978D-01 Trust test= 1.40D+00 RLast= 8.66D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01466 0.01612 0.01724 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02134 Eigenvalues --- 0.02519 0.04363 0.05490 0.05986 0.06780 Eigenvalues --- 0.07168 0.10271 0.10980 0.11891 0.12126 Eigenvalues --- 0.14065 0.15990 0.16001 0.16003 0.16024 Eigenvalues --- 0.19541 0.21674 0.22001 0.22507 0.22863 Eigenvalues --- 0.24371 0.24668 0.31758 0.32259 0.32794 Eigenvalues --- 0.32940 0.33208 0.34335 0.34871 0.34932 Eigenvalues --- 0.35001 0.35040 0.37787 0.40564 0.41584 Eigenvalues --- 0.44174 0.45424 0.45856 0.46570 0.65713 Eigenvalues --- 0.91593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10248280D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12613 -0.85009 -0.91675 0.44106 0.19965 Iteration 1 RMS(Cart)= 0.00827083 RMS(Int)= 0.00005391 Iteration 2 RMS(Cart)= 0.00005235 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00022 -0.00023 -0.00015 -0.00039 2.63324 R2 2.64557 -0.00014 -0.00033 0.00008 -0.00026 2.64531 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66187 -0.00009 -0.00003 0.00032 0.00030 2.66217 R5 2.05758 -0.00002 -0.00001 0.00003 0.00002 2.05759 R6 2.65535 -0.00013 -0.00028 -0.00008 -0.00034 2.65501 R7 2.81730 -0.00034 -0.00076 0.00012 -0.00064 2.81666 R8 2.65732 -0.00005 -0.00010 0.00010 0.00001 2.65732 R9 2.84421 0.00017 0.00015 0.00000 0.00016 2.84438 R10 2.63392 -0.00016 -0.00011 -0.00019 -0.00030 2.63361 R11 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R12 2.05658 -0.00003 0.00000 -0.00005 -0.00006 2.05653 R13 2.09369 -0.00002 0.00032 0.00007 0.00039 2.09408 R14 3.44371 0.00011 0.00017 0.00066 0.00082 3.44454 R15 2.09701 0.00000 -0.00005 -0.00009 -0.00014 2.09687 R16 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09971 R17 2.69572 0.00035 0.00086 0.00018 0.00105 2.69676 R18 2.10146 0.00004 0.00010 -0.00019 -0.00009 2.10136 R19 3.19095 -0.00014 -0.00116 -0.00060 -0.00177 3.18917 R20 2.76628 -0.00001 0.00045 -0.00012 0.00033 2.76661 A1 2.09272 0.00002 -0.00006 0.00003 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A3 2.09491 -0.00001 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00030 0.00001 0.00033 2.10865 A5 2.08678 -0.00001 -0.00033 0.00007 -0.00027 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08093 0.00000 -0.00024 -0.00014 -0.00039 2.08054 A8 2.05921 -0.00010 -0.00199 0.00014 -0.00193 2.05727 A9 2.14285 0.00010 0.00227 0.00000 0.00236 2.14520 A10 2.08609 -0.00004 -0.00008 0.00011 0.00002 2.08611 A11 2.15951 0.00011 0.00005 0.00028 0.00045 2.15996 A12 2.03726 -0.00007 -0.00002 -0.00038 -0.00048 2.03678 A13 2.10868 0.00000 0.00027 -0.00004 0.00025 2.10893 A14 2.08879 -0.00001 -0.00006 -0.00007 -0.00015 2.08864 A15 2.08572 0.00000 -0.00020 0.00011 -0.00010 2.08561 A16 2.08963 0.00001 -0.00019 0.00003 -0.00016 2.08947 A17 2.09646 0.00000 0.00025 -0.00009 0.00016 2.09662 A18 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A19 1.93827 0.00000 -0.00187 0.00013 -0.00177 1.93650 A20 1.98158 -0.00005 0.00219 -0.00007 0.00220 1.98377 A21 1.91264 0.00003 0.00101 -0.00002 0.00098 1.91363 A22 1.89771 0.00002 -0.00122 -0.00025 -0.00150 1.89620 A23 1.85261 0.00003 0.00027 0.00024 0.00053 1.85314 A24 1.87559 -0.00004 -0.00047 -0.00001 -0.00051 1.87508 A25 1.95160 0.00002 0.00026 -0.00018 0.00005 1.95165 A26 2.00422 -0.00020 -0.00211 0.00002 -0.00196 2.00226 A27 1.92755 0.00007 0.00153 -0.00015 0.00135 1.92890 A28 1.78365 0.00008 0.00005 -0.00006 -0.00006 1.78359 A29 1.90831 0.00000 -0.00022 0.00038 0.00017 1.90848 A30 1.88169 0.00003 0.00041 0.00003 0.00041 1.88210 A31 1.69225 0.00008 0.00318 0.00043 0.00369 1.69594 A32 1.88089 -0.00014 -0.00205 -0.00057 -0.00261 1.87828 A33 1.91500 0.00007 0.00093 0.00035 0.00128 1.91629 A34 2.05533 -0.00002 0.00042 0.00043 0.00098 2.05631 D1 0.00050 -0.00001 -0.00049 -0.00014 -0.00062 -0.00012 D2 -3.13846 0.00000 -0.00011 -0.00016 -0.00026 -3.13873 D3 3.13961 0.00000 -0.00009 -0.00018 -0.00027 3.13934 D4 0.00064 0.00001 0.00029 -0.00020 0.00009 0.00073 D5 0.00236 0.00000 -0.00114 0.00031 -0.00084 0.00152 D6 3.14125 0.00000 -0.00092 0.00002 -0.00091 3.14034 D7 -3.13675 -0.00001 -0.00154 0.00035 -0.00119 -3.13794 D8 0.00214 -0.00001 -0.00132 0.00006 -0.00126 0.00088 D9 -0.00141 0.00001 0.00231 -0.00035 0.00197 0.00056 D10 3.11937 0.00002 0.00390 -0.00035 0.00355 3.12292 D11 3.13756 0.00000 0.00194 -0.00033 0.00161 3.13917 D12 -0.02485 0.00001 0.00352 -0.00033 0.00319 -0.02166 D13 -0.00053 0.00000 -0.00251 0.00065 -0.00186 -0.00239 D14 -3.11383 0.00005 -0.00134 0.00025 -0.00109 -3.11493 D15 -3.12026 -0.00001 -0.00411 0.00066 -0.00347 -3.12373 D16 0.04962 0.00004 -0.00294 0.00025 -0.00270 0.04692 D17 0.59608 0.00003 0.01508 0.00054 0.01561 0.61169 D18 2.74086 0.00002 0.01365 0.00027 0.01390 2.75476 D19 -1.44514 -0.00003 0.01522 0.00019 0.01542 -1.42972 D20 -2.56712 0.00003 0.01669 0.00054 0.01722 -2.54990 D21 -0.42233 0.00003 0.01526 0.00026 0.01551 -0.40683 D22 1.67484 -0.00002 0.01683 0.00018 0.01703 1.69187 D23 0.00342 -0.00001 0.00092 -0.00049 0.00043 0.00385 D24 -3.13638 0.00002 0.00155 -0.00062 0.00093 -3.13545 D25 3.11867 -0.00005 -0.00016 -0.00011 -0.00027 3.11840 D26 -0.02114 -0.00003 0.00048 -0.00024 0.00024 -0.02090 D27 -2.24321 0.00001 -0.00759 0.00035 -0.00727 -2.25048 D28 -0.22126 0.00000 -0.00876 0.00015 -0.00863 -0.22989 D29 1.91074 -0.00006 -0.00856 0.00009 -0.00847 1.90227 D30 0.92595 0.00005 -0.00646 -0.00005 -0.00653 0.91942 D31 2.94790 0.00005 -0.00762 -0.00025 -0.00789 2.94001 D32 -1.20329 -0.00001 -0.00743 -0.00031 -0.00773 -1.21103 D33 -0.00434 0.00001 0.00092 0.00001 0.00093 -0.00341 D34 3.13996 0.00002 0.00071 0.00030 0.00101 3.14096 D35 3.13547 -0.00002 0.00029 0.00014 0.00043 3.13590 D36 -0.00342 -0.00001 0.00008 0.00043 0.00050 -0.00292 D37 0.81456 0.00000 -0.01442 -0.00071 -0.01511 0.79945 D38 -1.16349 -0.00007 -0.01617 -0.00111 -0.01727 -1.18076 D39 2.98150 -0.00001 -0.01624 -0.00078 -0.01699 2.96450 D40 1.00345 -0.00009 -0.01798 -0.00117 -0.01915 0.98429 D41 -1.30349 0.00001 -0.01677 -0.00063 -0.01739 -1.32088 D42 3.00165 -0.00006 -0.01852 -0.00103 -0.01955 2.98210 D43 0.83785 -0.00005 0.00705 -0.00076 0.00629 0.84414 D44 2.95434 -0.00007 0.00628 -0.00102 0.00526 2.95960 D45 -1.31877 -0.00002 0.00621 -0.00060 0.00558 -1.31319 D46 -1.06916 0.00001 0.00346 0.00096 0.00435 -1.06481 D47 0.88099 -0.00008 0.00284 0.00062 0.00345 0.88444 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.039587 0.001800 NO RMS Displacement 0.008272 0.001200 NO Predicted change in Energy=-1.561269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884356 -1.022191 0.184320 2 6 0 -1.621746 -1.390119 0.644909 3 6 0 -0.531991 -0.502397 0.550091 4 6 0 -0.729834 0.767874 -0.016665 5 6 0 -2.007452 1.128434 -0.480423 6 6 0 -3.079566 0.243640 -0.380580 7 1 0 0.925910 -2.041094 0.921381 8 1 0 -3.717561 -1.718785 0.261763 9 1 0 -1.475787 -2.377140 1.080840 10 6 0 0.783626 -0.954424 1.085310 11 6 0 0.366894 1.782602 -0.198540 12 1 0 -2.162295 2.111038 -0.925719 13 1 0 -4.063835 0.534377 -0.742538 14 1 0 0.085291 2.774017 0.216641 15 16 0 2.207255 -0.066351 0.373202 16 8 0 1.572366 1.491524 0.507596 17 8 0 2.303191 -0.442581 -1.038400 18 1 0 0.621141 1.892917 -1.275442 19 1 0 0.811916 -0.801202 2.183931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 2.436718 1.408760 0.000000 4 C 2.808326 2.426957 1.404971 0.000000 5 C 2.415788 2.785363 2.428694 1.406195 0.000000 6 C 1.399838 2.417857 2.812980 2.434850 1.393648 7 H 4.012425 2.644004 2.151957 3.392893 4.540438 8 H 1.088793 2.155751 3.422074 3.897115 3.403229 9 H 2.150280 1.088830 2.164973 3.413514 3.874178 10 C 3.777627 2.483867 1.490515 2.543859 3.818368 11 C 4.310925 3.838261 2.567034 1.505179 2.478893 12 H 3.401570 3.875198 3.415545 2.163889 1.089851 13 H 2.161745 3.404775 3.901245 3.420084 2.156460 14 H 4.819859 4.520776 3.350689 2.177951 2.751984 15 S 5.183996 4.060472 2.779369 3.078054 4.463177 16 O 5.126953 4.304076 2.899284 2.469543 3.731369 17 O 5.361122 4.374526 3.250405 3.421751 4.621803 18 H 4.787199 4.415497 3.224875 2.162262 2.850612 19 H 4.208290 2.939068 2.136540 3.111529 4.332564 6 7 8 9 10 6 C 0.000000 7 H 4.791550 0.000000 8 H 2.161193 4.701149 0.000000 9 H 3.402403 2.430330 2.475857 0.000000 10 C 4.302143 1.108138 4.639306 2.670035 0.000000 11 C 3.778839 4.023354 5.399478 4.726070 3.051761 12 H 2.150753 5.494451 4.300757 4.964002 4.703163 13 H 1.088268 5.856555 2.491037 4.301120 5.390309 14 H 4.095827 4.938481 5.886339 5.451442 3.891468 15 S 5.349276 2.417013 6.151943 4.405144 1.822770 16 O 4.897605 3.615040 6.192725 4.958469 2.634108 17 O 5.466049 2.879737 6.290355 4.744931 2.661053 18 H 4.149231 4.516122 5.850788 5.308725 3.702284 19 H 4.776195 1.773234 5.005282 2.988975 1.109615 11 12 13 14 15 11 C 0.000000 12 H 2.652066 0.000000 13 H 4.635230 2.476948 0.000000 14 H 1.111116 2.606947 4.811576 0.000000 15 S 2.670664 5.051850 6.397837 3.548934 0.000000 16 O 1.427066 4.047948 5.851985 1.985153 1.687638 17 O 3.066928 5.145311 6.448333 4.103743 1.464026 18 H 1.111993 2.813787 4.906997 1.813776 3.012063 19 H 3.542634 5.195863 5.841313 4.144925 2.401190 16 17 18 19 16 O 0.000000 17 O 2.581660 0.000000 18 H 2.060381 2.887911 0.000000 19 H 2.940235 3.568743 4.388842 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957582 -0.860248 0.129179 2 6 0 1.718485 -1.443452 -0.128133 3 6 0 0.558886 -0.652184 -0.245739 4 6 0 0.662335 0.741481 -0.101033 5 6 0 1.917114 1.319767 0.160689 6 6 0 3.058739 0.528440 0.273605 7 1 0 -0.769945 -2.333912 -0.053601 8 1 0 3.845595 -1.483702 0.219786 9 1 0 1.645974 -2.524420 -0.236769 10 6 0 -0.727920 -1.341941 -0.545736 11 6 0 -0.512641 1.679407 -0.173768 12 1 0 1.999140 2.400059 0.279081 13 1 0 4.024426 0.987685 0.475774 14 1 0 -0.331191 2.514449 -0.883951 15 16 0 -2.201328 -0.386329 -0.057510 16 8 0 -1.708968 1.098332 -0.691138 17 8 0 -2.221371 -0.319165 1.404837 18 1 0 -0.742843 2.094475 0.831843 19 1 0 -0.802673 -1.534322 -1.635987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474422 0.7372142 0.6159290 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1300763351 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000580 0.000227 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) = -0.780079469579E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068353 -0.000061629 0.000050618 2 6 -0.000086661 0.000005568 -0.000024258 3 6 0.000055370 0.000054966 -0.000038536 4 6 0.000067784 -0.000152734 0.000120303 5 6 -0.000089544 0.000019253 -0.000027176 6 6 0.000027397 0.000075856 -0.000038760 7 1 0.000016830 0.000013987 -0.000021713 8 1 -0.000004612 0.000002777 -0.000005747 9 1 0.000017652 0.000002060 -0.000004986 10 6 -0.000093865 -0.000019399 0.000036281 11 6 0.000012644 0.000073381 -0.000094971 12 1 0.000004873 0.000002255 0.000008727 13 1 -0.000002899 -0.000005985 0.000008029 14 1 -0.000004071 -0.000009632 0.000017868 15 16 -0.000019729 0.000126856 -0.000087902 16 8 0.000049122 -0.000110934 0.000014155 17 8 -0.000013085 -0.000000617 0.000078210 18 1 -0.000000243 -0.000031603 0.000022614 19 1 -0.000005315 0.000015573 -0.000012756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152734 RMS 0.000053095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118840 RMS 0.000024294 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.58D-06 DEPred=-1.56D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 1.1618D+00 1.8927D-01 Trust test= 2.29D+00 RLast= 6.31D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00307 0.01384 0.01613 0.01710 Eigenvalues --- 0.01970 0.02081 0.02117 0.02122 0.02129 Eigenvalues --- 0.02467 0.04309 0.05228 0.05975 0.06741 Eigenvalues --- 0.07132 0.10220 0.10963 0.11670 0.12044 Eigenvalues --- 0.13689 0.16001 0.16002 0.16012 0.16024 Eigenvalues --- 0.19566 0.21341 0.22002 0.22523 0.22774 Eigenvalues --- 0.23988 0.24716 0.31238 0.32264 0.32784 Eigenvalues --- 0.32804 0.33213 0.34332 0.34868 0.34931 Eigenvalues --- 0.34999 0.35041 0.37314 0.38417 0.41716 Eigenvalues --- 0.43128 0.45398 0.45880 0.46729 0.59722 Eigenvalues --- 0.91842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05631193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06047 0.12494 -0.31554 0.16952 -0.03940 Iteration 1 RMS(Cart)= 0.00269005 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00004 -0.00019 -0.00015 2.63308 R2 2.64531 0.00005 0.00005 0.00007 0.00013 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.66217 0.00002 0.00014 -0.00002 0.00011 2.66228 R5 2.05759 0.00000 0.00003 -0.00002 0.00000 2.05759 R6 2.65501 -0.00010 -0.00005 -0.00020 -0.00025 2.65476 R7 2.81666 -0.00006 -0.00006 -0.00005 -0.00011 2.81656 R8 2.65732 0.00006 0.00008 0.00008 0.00016 2.65748 R9 2.84438 0.00003 0.00009 0.00001 0.00010 2.84448 R10 2.63361 -0.00004 0.00005 -0.00017 -0.00012 2.63349 R11 2.05952 0.00000 0.00003 -0.00003 0.00000 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 R14 3.44454 0.00003 0.00008 0.00009 0.00018 3.44471 R15 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 R16 2.09971 0.00000 0.00002 -0.00003 -0.00001 2.09969 R17 2.69676 0.00000 0.00012 -0.00002 0.00009 2.69685 R18 2.10136 -0.00003 0.00003 -0.00012 -0.00009 2.10127 R19 3.18917 -0.00012 -0.00007 -0.00018 -0.00025 3.18892 R20 2.76661 -0.00008 0.00006 -0.00004 0.00002 2.76663 A1 2.09268 0.00000 -0.00002 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A4 2.10865 0.00000 0.00005 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00005 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A8 2.05727 0.00001 -0.00025 -0.00004 -0.00028 2.05700 A9 2.14520 -0.00001 0.00030 0.00007 0.00036 2.14557 A10 2.08611 0.00002 0.00002 0.00009 0.00012 2.08622 A11 2.15996 0.00003 0.00001 -0.00001 -0.00001 2.15994 A12 2.03678 -0.00004 -0.00004 -0.00009 -0.00012 2.03666 A13 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08864 0.00000 -0.00002 0.00000 -0.00003 2.08862 A15 2.08561 0.00002 0.00000 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A17 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A19 1.93650 0.00001 -0.00025 0.00000 -0.00024 1.93626 A20 1.98377 0.00000 0.00033 0.00027 0.00059 1.98437 A21 1.91363 0.00000 0.00010 -0.00016 -0.00006 1.91357 A22 1.89620 -0.00002 -0.00017 -0.00030 -0.00047 1.89574 A23 1.85314 0.00001 0.00009 0.00015 0.00024 1.85337 A24 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87501 A25 1.95165 0.00000 0.00011 0.00009 0.00021 1.95186 A26 2.00226 -0.00002 -0.00055 -0.00026 -0.00084 2.00142 A27 1.92890 -0.00001 0.00017 -0.00018 0.00000 1.92889 A28 1.78359 0.00000 -0.00008 0.00006 -0.00001 1.78358 A29 1.90848 0.00002 0.00004 0.00024 0.00027 1.90875 A30 1.88210 0.00001 0.00032 0.00010 0.00042 1.88251 A31 1.69594 0.00002 0.00032 0.00019 0.00050 1.69644 A32 1.87828 -0.00003 -0.00031 -0.00019 -0.00049 1.87778 A33 1.91629 0.00002 0.00009 -0.00017 -0.00009 1.91620 A34 2.05631 -0.00001 -0.00035 -0.00038 -0.00075 2.05557 D1 -0.00012 0.00000 -0.00020 0.00008 -0.00012 -0.00024 D2 -3.13873 0.00000 -0.00005 -0.00005 -0.00010 -3.13883 D3 3.13934 0.00000 -0.00016 0.00008 -0.00009 3.13925 D4 0.00073 0.00000 -0.00001 -0.00006 -0.00007 0.00066 D5 0.00152 0.00000 -0.00011 0.00015 0.00004 0.00156 D6 3.14034 0.00000 -0.00009 0.00023 0.00014 3.14048 D7 -3.13794 0.00000 -0.00015 0.00016 0.00001 -3.13793 D8 0.00088 0.00000 -0.00013 0.00024 0.00010 0.00098 D9 0.00056 -0.00001 0.00033 -0.00029 0.00005 0.00061 D10 3.12292 -0.00001 0.00034 -0.00055 -0.00021 3.12271 D11 3.13917 -0.00001 0.00018 -0.00015 0.00003 3.13920 D12 -0.02166 -0.00001 0.00019 -0.00042 -0.00023 -0.02188 D13 -0.00239 0.00001 -0.00015 0.00025 0.00010 -0.00229 D14 -3.11493 0.00002 0.00028 0.00054 0.00082 -3.11411 D15 -3.12373 0.00001 -0.00016 0.00054 0.00038 -3.12335 D16 0.04692 0.00002 0.00028 0.00082 0.00109 0.04801 D17 0.61169 0.00002 0.00245 0.00161 0.00407 0.61576 D18 2.75476 0.00000 0.00228 0.00141 0.00370 2.75846 D19 -1.42972 0.00000 0.00243 0.00153 0.00395 -1.42577 D20 -2.54990 0.00001 0.00246 0.00133 0.00379 -2.54610 D21 -0.40683 0.00000 0.00229 0.00114 0.00343 -0.40340 D22 1.69187 -0.00001 0.00243 0.00125 0.00368 1.69555 D23 0.00385 0.00000 -0.00016 -0.00003 -0.00019 0.00366 D24 -3.13545 0.00000 0.00016 -0.00043 -0.00027 -3.13572 D25 3.11840 -0.00001 -0.00056 -0.00029 -0.00085 3.11755 D26 -0.02090 -0.00001 -0.00024 -0.00069 -0.00093 -0.02183 D27 -2.25048 0.00000 -0.00248 -0.00245 -0.00492 -2.25540 D28 -0.22989 -0.00001 -0.00287 -0.00248 -0.00535 -0.23524 D29 1.90227 -0.00002 -0.00273 -0.00268 -0.00542 1.89685 D30 0.91942 0.00001 -0.00206 -0.00217 -0.00423 0.91518 D31 2.94001 0.00000 -0.00246 -0.00221 -0.00466 2.93535 D32 -1.21103 -0.00001 -0.00231 -0.00241 -0.00472 -1.21575 D33 -0.00341 0.00000 0.00029 -0.00017 0.00012 -0.00329 D34 3.14096 0.00000 0.00027 -0.00026 0.00002 3.14098 D35 3.13590 0.00000 -0.00002 0.00022 0.00020 3.13610 D36 -0.00292 0.00000 -0.00004 0.00014 0.00010 -0.00282 D37 0.79945 0.00001 -0.00208 -0.00124 -0.00332 0.79612 D38 -1.18076 -0.00001 -0.00222 -0.00108 -0.00329 -1.18406 D39 2.96450 0.00001 -0.00230 -0.00128 -0.00358 2.96093 D40 0.98429 -0.00001 -0.00243 -0.00112 -0.00355 0.98075 D41 -1.32088 0.00002 -0.00234 -0.00123 -0.00357 -1.32445 D42 2.98210 0.00000 -0.00248 -0.00107 -0.00354 2.97855 D43 0.84414 0.00000 0.00266 0.00201 0.00467 0.84881 D44 2.95960 -0.00001 0.00245 0.00202 0.00447 2.96407 D45 -1.31319 0.00001 0.00258 0.00235 0.00493 -1.30825 D46 -1.06481 0.00001 -0.00038 -0.00021 -0.00059 -1.06540 D47 0.88444 -0.00001 -0.00055 -0.00038 -0.00093 0.88350 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011185 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-2.023185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884768 -1.021822 0.185169 2 6 0 -1.622018 -1.390007 0.644922 3 6 0 -0.532066 -0.502494 0.549539 4 6 0 -0.730067 0.767753 -0.016885 5 6 0 -2.007981 1.128777 -0.479716 6 6 0 -3.080149 0.244204 -0.379399 7 1 0 0.926750 -2.041099 0.916434 8 1 0 -3.718063 -1.718269 0.262970 9 1 0 -1.475901 -2.377086 1.080672 10 6 0 0.783480 -0.955120 1.084264 11 6 0 0.366947 1.781974 -0.200292 12 1 0 -2.162871 2.111584 -0.924542 13 1 0 -4.064629 0.535157 -0.740594 14 1 0 0.084652 2.774920 0.210722 15 16 0 2.207629 -0.064047 0.376721 16 8 0 1.570443 1.492835 0.510093 17 8 0 2.307546 -0.439508 -1.034820 18 1 0 0.623591 1.888077 -1.276998 19 1 0 0.810643 -0.805690 2.183417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436734 1.408819 0.000000 4 C 2.808226 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813043 2.434832 1.393585 7 H 4.012648 2.644591 2.151758 3.392017 4.539824 8 H 1.088794 2.155701 3.422105 3.897017 3.403180 9 H 2.150250 1.088831 2.164952 3.413343 3.874145 10 C 3.777415 2.483660 1.490457 2.543943 3.818496 11 C 4.310859 3.838208 2.566957 1.505232 2.478917 12 H 3.401591 3.875162 3.415530 2.163943 1.089849 13 H 2.161779 3.404741 3.901303 3.420111 2.156443 14 H 4.820099 4.521933 3.352102 2.178140 2.750564 15 S 5.185222 4.061564 2.779934 3.078454 4.464043 16 O 5.126205 4.303576 2.898869 2.468967 3.730600 17 O 5.365406 4.377951 3.252316 3.423560 4.625087 18 H 4.786860 4.413885 3.222827 2.162268 2.852607 19 H 4.206634 2.937045 2.136434 3.113011 4.333484 6 7 8 9 10 6 C 0.000000 7 H 4.791351 0.000000 8 H 2.161221 4.701651 0.000000 9 H 3.402438 2.431583 2.475877 0.000000 10 C 4.302129 1.108172 4.639052 2.669607 0.000000 11 C 3.778795 4.021984 5.399410 4.725965 3.052093 12 H 2.150741 5.493609 4.300765 4.963967 4.703292 13 H 1.088263 5.856339 2.491019 4.301125 5.390287 14 H 4.094965 4.939758 5.886606 5.453009 3.894180 15 S 5.350452 2.416749 6.153309 4.406142 1.822863 16 O 4.896763 3.614989 6.191975 4.958030 2.634666 17 O 5.470311 2.877340 6.295034 4.748051 2.660667 18 H 4.150385 4.510153 5.850402 5.306420 3.699310 19 H 4.775832 1.773405 5.003008 2.985567 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635229 2.477023 0.000000 14 H 1.111110 2.603882 4.810206 0.000000 15 S 2.669991 5.052517 6.399114 3.548848 0.000000 16 O 1.427113 4.047057 5.851103 1.985181 1.687505 17 O 3.065509 5.148287 6.452996 4.101851 1.464036 18 H 1.111944 2.817544 4.908924 1.813907 3.009112 19 H 3.546117 5.197277 5.840889 4.152031 2.401199 16 17 18 19 16 O 0.000000 17 O 2.581477 0.000000 18 H 2.060689 2.883055 0.000000 19 H 2.942877 3.568173 4.389287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958304 -0.860107 0.128764 2 6 0 1.719098 -1.443546 -0.127041 3 6 0 0.559208 -0.652495 -0.243937 4 6 0 0.662693 0.741122 -0.100089 5 6 0 1.917718 1.319827 0.159966 6 6 0 3.059493 0.528741 0.272268 7 1 0 -0.770150 -2.332943 -0.046542 8 1 0 3.846485 -1.483390 0.218911 9 1 0 1.646527 -2.524573 -0.235063 10 6 0 -0.727481 -1.342921 -0.542608 11 6 0 -0.512610 1.678852 -0.171146 12 1 0 1.999673 2.400223 0.277426 13 1 0 4.025361 0.988158 0.473145 14 1 0 -0.330811 2.516437 -0.878229 15 16 0 -2.201757 -0.385890 -0.059460 16 8 0 -1.707374 1.098137 -0.692646 17 8 0 -2.225353 -0.317781 1.402801 18 1 0 -0.744550 2.090024 0.835611 19 1 0 -0.801138 -1.539386 -1.632187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489632 0.7369093 0.6156129 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235269452 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\Final Files\DA_Endo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 0.000156 0.000038 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) = -0.780081818544E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033951 -0.000042841 0.000031735 2 6 -0.000068466 -0.000014004 -0.000008872 3 6 0.000024352 0.000033726 -0.000013545 4 6 0.000035252 -0.000047801 0.000016355 5 6 -0.000059088 0.000010723 -0.000008645 6 6 0.000016942 0.000054463 -0.000022385 7 1 0.000010096 0.000005444 -0.000005124 8 1 -0.000006183 0.000002791 -0.000005977 9 1 0.000011771 -0.000002479 -0.000004191 10 6 -0.000017930 -0.000014850 0.000026139 11 6 -0.000006076 0.000040510 -0.000007402 12 1 0.000006360 -0.000001580 0.000004263 13 1 -0.000004018 -0.000006456 0.000005784 14 1 0.000000188 -0.000015792 0.000001874 15 16 -0.000002465 0.000051817 -0.000028515 16 8 0.000033631 -0.000056118 -0.000020317 17 8 -0.000003896 0.000010308 0.000037586 18 1 0.000000622 -0.000014283 0.000008518 19 1 -0.000005042 0.000006422 -0.000007282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068466 RMS 0.000025130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058778 RMS 0.000012017 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.35D-07 DEPred=-2.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.94D-02 DXMaxT set to 6.91D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00290 0.01156 0.01611 0.01775 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02470 0.04342 0.05188 0.05998 0.06588 Eigenvalues --- 0.07003 0.10132 0.10955 0.11477 0.12005 Eigenvalues --- 0.12780 0.15899 0.16001 0.16003 0.16038 Eigenvalues --- 0.19644 0.21284 0.22000 0.22181 0.22658 Eigenvalues --- 0.23290 0.24598 0.29287 0.32231 0.32671 Eigenvalues --- 0.32818 0.33216 0.34147 0.34873 0.34931 Eigenvalues --- 0.34998 0.35048 0.37137 0.38263 0.41612 Eigenvalues --- 0.43076 0.43872 0.45859 0.46323 0.59650 Eigenvalues --- 0.90834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03474398D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32233 -0.26297 -0.17869 0.13465 -0.01532 Iteration 1 RMS(Cart)= 0.00037322 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 -0.00001 -0.00011 2.63297 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00013 0.00013 2.66242 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65476 -0.00002 -0.00010 -0.00002 -0.00012 2.65464 R7 2.81656 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R11 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R14 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R15 2.09683 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R16 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R17 2.69685 0.00000 0.00007 0.00001 0.00008 2.69694 R18 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R19 3.18892 -0.00006 -0.00013 -0.00023 -0.00036 3.18857 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08668 A6 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05700 0.00001 0.00000 0.00002 0.00001 2.05701 A9 2.14557 -0.00001 0.00002 -0.00003 0.00000 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A11 2.15994 0.00000 0.00008 0.00003 0.00012 2.16007 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03651 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 0.00000 0.00001 0.00000 2.08943 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.93626 0.00001 0.00003 0.00004 0.00007 1.93632 A20 1.98437 0.00000 -0.00005 0.00002 -0.00001 1.98436 A21 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A22 1.89574 -0.00001 -0.00009 -0.00011 -0.00020 1.89553 A23 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 A24 1.87501 0.00000 -0.00003 0.00004 0.00001 1.87502 A25 1.95186 0.00000 -0.00002 -0.00004 -0.00006 1.95180 A26 2.00142 0.00000 -0.00010 0.00012 0.00003 2.00145 A27 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A28 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 A29 1.90875 0.00001 0.00015 0.00007 0.00023 1.90898 A30 1.88251 0.00000 -0.00003 -0.00009 -0.00012 1.88240 A31 1.69644 0.00000 0.00011 0.00014 0.00025 1.69670 A32 1.87778 -0.00001 -0.00014 -0.00005 -0.00018 1.87760 A33 1.91620 0.00000 0.00010 0.00006 0.00016 1.91635 A34 2.05557 0.00001 0.00004 0.00025 0.00029 2.05586 D1 -0.00024 0.00000 -0.00001 -0.00003 -0.00005 -0.00029 D2 -3.13883 0.00000 -0.00002 0.00005 0.00003 -3.13880 D3 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13920 D4 0.00066 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00156 0.00000 0.00009 0.00006 0.00014 0.00170 D6 3.14048 0.00000 0.00008 0.00007 0.00015 3.14063 D7 -3.13793 0.00000 0.00006 0.00009 0.00015 -3.13778 D8 0.00098 0.00000 0.00005 0.00010 0.00016 0.00114 D9 0.00061 -0.00001 -0.00011 -0.00011 -0.00021 0.00040 D10 3.12271 -0.00001 -0.00012 -0.00026 -0.00038 3.12234 D11 3.13920 -0.00001 -0.00010 -0.00019 -0.00028 3.13891 D12 -0.02188 -0.00001 -0.00011 -0.00034 -0.00045 -0.02233 D13 -0.00229 0.00001 0.00015 0.00022 0.00037 -0.00191 D14 -3.11411 0.00001 0.00041 0.00001 0.00041 -3.11370 D15 -3.12335 0.00001 0.00017 0.00038 0.00055 -3.12280 D16 0.04801 0.00001 0.00042 0.00017 0.00058 0.04860 D17 0.61576 0.00001 0.00008 0.00007 0.00014 0.61590 D18 2.75846 0.00000 -0.00006 -0.00002 -0.00008 2.75838 D19 -1.42577 0.00000 -0.00010 0.00002 -0.00009 -1.42586 D20 -2.54610 0.00000 0.00006 -0.00009 -0.00003 -2.54613 D21 -0.40340 0.00000 -0.00007 -0.00018 -0.00026 -0.40366 D22 1.69555 0.00000 -0.00012 -0.00014 -0.00026 1.69529 D23 0.00366 0.00000 -0.00009 -0.00020 -0.00029 0.00337 D24 -3.13572 0.00000 -0.00015 -0.00006 -0.00021 -3.13593 D25 3.11755 0.00000 -0.00032 0.00000 -0.00031 3.11724 D26 -0.02183 0.00000 -0.00038 0.00014 -0.00023 -0.02207 D27 -2.25540 0.00000 -0.00031 0.00031 -0.00001 -2.25541 D28 -0.23524 0.00000 -0.00036 0.00030 -0.00007 -0.23530 D29 1.89685 0.00000 -0.00048 0.00025 -0.00023 1.89662 D30 0.91518 0.00000 -0.00007 0.00010 0.00003 0.91521 D31 2.93535 0.00000 -0.00012 0.00009 -0.00004 2.93531 D32 -1.21575 -0.00001 -0.00024 0.00004 -0.00020 -1.21595 D33 -0.00329 0.00000 -0.00003 0.00006 0.00003 -0.00327 D34 3.14098 0.00000 -0.00003 0.00005 0.00002 3.14100 D35 3.13610 0.00000 0.00003 -0.00008 -0.00005 3.13604 D36 -0.00282 0.00000 0.00003 -0.00010 -0.00006 -0.00288 D37 0.79612 0.00000 -0.00017 -0.00012 -0.00028 0.79584 D38 -1.18406 0.00000 -0.00029 -0.00022 -0.00050 -1.18456 D39 2.96093 0.00000 -0.00024 -0.00013 -0.00036 2.96057 D40 0.98075 0.00000 -0.00035 -0.00023 -0.00058 0.98017 D41 -1.32445 0.00000 -0.00016 -0.00011 -0.00027 -1.32472 D42 2.97855 0.00000 -0.00028 -0.00021 -0.00049 2.97806 D43 0.84881 -0.00001 0.00003 -0.00062 -0.00059 0.84822 D44 2.96407 -0.00001 -0.00002 -0.00064 -0.00066 2.96341 D45 -1.30825 0.00000 0.00015 -0.00061 -0.00047 -1.30872 D46 -1.06540 0.00001 0.00018 0.00054 0.00071 -1.06469 D47 0.88350 0.00001 0.00010 0.00056 0.00066 0.88416 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-5.760711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8573 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.932 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.669 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5012 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1586 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9394 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6959 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6394 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6176 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1904 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4299 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8331 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6728 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5174 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1915 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3633 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.8601 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.199 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.589 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7901 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8416 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.866 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0381 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7902 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0349 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9183 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8628 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2538 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.131 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4253 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9548 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7509 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2804 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 158.0483 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.6906 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.8809 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.113 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1481 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2097 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6636 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6225 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2509 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.225 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.478 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6815 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4361 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.183 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6574 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9649 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.685 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1615 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6145 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.8415 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6486 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.1927 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -75.8854 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 170.6586 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.6331 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.8286 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -74.9574 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -61.0426 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 50.621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884768 -1.021822 0.185169 2 6 0 -1.622018 -1.390007 0.644922 3 6 0 -0.532066 -0.502494 0.549539 4 6 0 -0.730067 0.767753 -0.016885 5 6 0 -2.007981 1.128777 -0.479716 6 6 0 -3.080149 0.244204 -0.379399 7 1 0 0.926750 -2.041099 0.916434 8 1 0 -3.718063 -1.718269 0.262970 9 1 0 -1.475901 -2.377086 1.080672 10 6 0 0.783480 -0.955120 1.084264 11 6 0 0.366947 1.781974 -0.200292 12 1 0 -2.162871 2.111584 -0.924542 13 1 0 -4.064629 0.535157 -0.740594 14 1 0 0.084652 2.774920 0.210722 15 16 0 2.207629 -0.064047 0.376721 16 8 0 1.570443 1.492835 0.510093 17 8 0 2.307546 -0.439508 -1.034820 18 1 0 0.623591 1.888077 -1.276998 19 1 0 0.810643 -0.805690 2.183417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436734 1.408819 0.000000 4 C 2.808226 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813043 2.434832 1.393585 7 H 4.012648 2.644591 2.151758 3.392017 4.539824 8 H 1.088794 2.155701 3.422105 3.897017 3.403180 9 H 2.150250 1.088831 2.164952 3.413343 3.874145 10 C 3.777415 2.483660 1.490457 2.543943 3.818496 11 C 4.310859 3.838208 2.566957 1.505232 2.478917 12 H 3.401591 3.875162 3.415530 2.163943 1.089849 13 H 2.161779 3.404741 3.901303 3.420111 2.156443 14 H 4.820099 4.521933 3.352102 2.178140 2.750564 15 S 5.185222 4.061564 2.779934 3.078454 4.464043 16 O 5.126205 4.303576 2.898869 2.468967 3.730600 17 O 5.365406 4.377951 3.252316 3.423560 4.625087 18 H 4.786860 4.413885 3.222827 2.162268 2.852607 19 H 4.206634 2.937045 2.136434 3.113011 4.333484 6 7 8 9 10 6 C 0.000000 7 H 4.791351 0.000000 8 H 2.161221 4.701651 0.000000 9 H 3.402438 2.431583 2.475877 0.000000 10 C 4.302129 1.108172 4.639052 2.669607 0.000000 11 C 3.778795 4.021984 5.399410 4.725965 3.052093 12 H 2.150741 5.493609 4.300765 4.963967 4.703292 13 H 1.088263 5.856339 2.491019 4.301125 5.390287 14 H 4.094965 4.939758 5.886606 5.453009 3.894180 15 S 5.350452 2.416749 6.153309 4.406142 1.822863 16 O 4.896763 3.614989 6.191975 4.958030 2.634666 17 O 5.470311 2.877340 6.295034 4.748051 2.660667 18 H 4.150385 4.510153 5.850402 5.306420 3.699310 19 H 4.775832 1.773405 5.003008 2.985567 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635229 2.477023 0.000000 14 H 1.111110 2.603882 4.810206 0.000000 15 S 2.669991 5.052517 6.399114 3.548848 0.000000 16 O 1.427113 4.047057 5.851103 1.985181 1.687505 17 O 3.065509 5.148287 6.452996 4.101851 1.464036 18 H 1.111944 2.817544 4.908924 1.813907 3.009112 19 H 3.546117 5.197277 5.840889 4.152031 2.401199 16 17 18 19 16 O 0.000000 17 O 2.581477 0.000000 18 H 2.060689 2.883055 0.000000 19 H 2.942877 3.568173 4.389287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958304 -0.860107 0.128764 2 6 0 1.719098 -1.443546 -0.127041 3 6 0 0.559208 -0.652495 -0.243937 4 6 0 0.662693 0.741122 -0.100089 5 6 0 1.917718 1.319827 0.159966 6 6 0 3.059493 0.528741 0.272268 7 1 0 -0.770150 -2.332943 -0.046542 8 1 0 3.846485 -1.483390 0.218911 9 1 0 1.646527 -2.524573 -0.235063 10 6 0 -0.727481 -1.342921 -0.542608 11 6 0 -0.512610 1.678852 -0.171146 12 1 0 1.999673 2.400223 0.277426 13 1 0 4.025361 0.988158 0.473145 14 1 0 -0.330811 2.516437 -0.878229 15 16 0 -2.201757 -0.385890 -0.059460 16 8 0 -1.707374 1.098137 -0.692646 17 8 0 -2.225353 -0.317781 1.402801 18 1 0 -0.744550 2.090024 0.835611 19 1 0 -0.801138 -1.539386 -1.632187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489632 0.7369093 0.6156129 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805153 Mulliken charges: 1 1 C -0.119033 2 C -0.201293 3 C 0.103073 4 C -0.092751 5 C -0.142168 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019481 12 H 0.147644 13 H 0.149182 14 H 0.155236 15 S 1.215884 16 O -0.572229 17 O -0.691596 18 H 0.147112 19 H 0.194847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049228 3 C 0.103073 4 C -0.092751 5 C 0.005476 6 C -0.008831 10 C -0.219227 11 C 0.282867 15 S 1.215884 16 O -0.572229 17 O -0.691596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235269452D+02 E-N=-6.145780728944D+02 KE=-3.440770641531D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|SR2815|26-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8847677042,-1.0218215758,0.185168586|C,-1.6220 181784,-1.3900073848,0.6449215929|C,-0.532066191,-0.5024944846,0.54953 90984|C,-0.7300673049,0.7677527737,-0.0168849966|C,-2.0079809999,1.128 7773269,-0.4797157747|C,-3.0801493565,0.2442042274,-0.379399016|H,0.92 67504168,-2.0410994963,0.9164340785|H,-3.718062769,-1.7182694952,0.262 9697272|H,-1.4759009078,-2.3770858413,1.0806722896|C,0.7834797407,-0.9 551200864,1.0842636831|C,0.3669471741,1.7819744611,-0.2002924551|H,-2. 1628714049,2.1115840487,-0.9245420256|H,-4.0646293131,0.5351565601,-0. 7405937398|H,0.0846520225,2.774920413,0.2107223258|S,2.2076291732,-0.0 640468166,0.3767213978|O,1.5704433142,1.4928345842,0.510092986|O,2.307 5461976,-0.4395077133,-1.0348197672|H,0.623591339,1.8880774296,-1.2769 98105|H,0.8106427518,-0.8056899303,2.1834171146||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0780082|RMSD=4.017e-009|RMSF=2.513e-005|Dipole=-0. 5965084,-0.0790313,1.0916804|PG=C01 [X(C8H8O2S1)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 15:37:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Endo_Product_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8847677042,-1.0218215758,0.185168586 C,0,-1.6220181784,-1.3900073848,0.6449215929 C,0,-0.532066191,-0.5024944846,0.5495390984 C,0,-0.7300673049,0.7677527737,-0.0168849966 C,0,-2.0079809999,1.1287773269,-0.4797157747 C,0,-3.0801493565,0.2442042274,-0.379399016 H,0,0.9267504168,-2.0410994963,0.9164340785 H,0,-3.718062769,-1.7182694952,0.2629697272 H,0,-1.4759009078,-2.3770858413,1.0806722896 C,0,0.7834797407,-0.9551200864,1.0842636831 C,0,0.3669471741,1.7819744611,-0.2002924551 H,0,-2.1628714049,2.1115840487,-0.9245420256 H,0,-4.0646293131,0.5351565601,-0.7405937398 H,0,0.0846520225,2.774920413,0.2107223258 S,0,2.2076291732,-0.0640468166,0.3767213978 O,0,1.5704433142,1.4928345842,0.510092986 O,0,2.3075461976,-0.4395077133,-1.0348197672 H,0,0.623591339,1.8880774296,-1.276998105 H,0,0.8106427518,-0.8056899303,2.1834171146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5521 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2007 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8573 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.932 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7557 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6921 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.669 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5012 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1256 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1586 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9394 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6959 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6394 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6176 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1904 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4299 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8331 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6728 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5174 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1915 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3633 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 107.8601 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.199 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.589 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7901 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7753 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8416 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.866 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0381 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7902 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0349 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9183 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8628 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2538 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.131 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4253 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9548 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7509 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2804 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 158.0483 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.6906 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.8809 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.113 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1481 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2097 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6636 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6225 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2509 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.225 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.478 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6815 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4361 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.183 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6574 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9649 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.685 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1615 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6145 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -67.8415 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 169.6486 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 56.1927 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -75.8854 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 170.6586 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.6331 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 169.8286 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -74.9574 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -61.0426 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 50.621 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 -2.884768 -1.021822 0.185169 2 6 0 -1.622018 -1.390007 0.644922 3 6 0 -0.532066 -0.502494 0.549539 4 6 0 -0.730067 0.767753 -0.016885 5 6 0 -2.007981 1.128777 -0.479716 6 6 0 -3.080149 0.244204 -0.379399 7 1 0 0.926750 -2.041099 0.916434 8 1 0 -3.718063 -1.718269 0.262970 9 1 0 -1.475901 -2.377086 1.080672 10 6 0 0.783480 -0.955120 1.084264 11 6 0 0.366947 1.781974 -0.200292 12 1 0 -2.162871 2.111584 -0.924542 13 1 0 -4.064629 0.535157 -0.740594 14 1 0 0.084652 2.774920 0.210722 15 16 0 2.207629 -0.064047 0.376721 16 8 0 1.570443 1.492835 0.510093 17 8 0 2.307546 -0.439508 -1.034820 18 1 0 0.623591 1.888077 -1.276998 19 1 0 0.810643 -0.805690 2.183417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436734 1.408819 0.000000 4 C 2.808226 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813043 2.434832 1.393585 7 H 4.012648 2.644591 2.151758 3.392017 4.539824 8 H 1.088794 2.155701 3.422105 3.897017 3.403180 9 H 2.150250 1.088831 2.164952 3.413343 3.874145 10 C 3.777415 2.483660 1.490457 2.543943 3.818496 11 C 4.310859 3.838208 2.566957 1.505232 2.478917 12 H 3.401591 3.875162 3.415530 2.163943 1.089849 13 H 2.161779 3.404741 3.901303 3.420111 2.156443 14 H 4.820099 4.521933 3.352102 2.178140 2.750564 15 S 5.185222 4.061564 2.779934 3.078454 4.464043 16 O 5.126205 4.303576 2.898869 2.468967 3.730600 17 O 5.365406 4.377951 3.252316 3.423560 4.625087 18 H 4.786860 4.413885 3.222827 2.162268 2.852607 19 H 4.206634 2.937045 2.136434 3.113011 4.333484 6 7 8 9 10 6 C 0.000000 7 H 4.791351 0.000000 8 H 2.161221 4.701651 0.000000 9 H 3.402438 2.431583 2.475877 0.000000 10 C 4.302129 1.108172 4.639052 2.669607 0.000000 11 C 3.778795 4.021984 5.399410 4.725965 3.052093 12 H 2.150741 5.493609 4.300765 4.963967 4.703292 13 H 1.088263 5.856339 2.491019 4.301125 5.390287 14 H 4.094965 4.939758 5.886606 5.453009 3.894180 15 S 5.350452 2.416749 6.153309 4.406142 1.822863 16 O 4.896763 3.614989 6.191975 4.958030 2.634666 17 O 5.470311 2.877340 6.295034 4.748051 2.660667 18 H 4.150385 4.510153 5.850402 5.306420 3.699310 19 H 4.775832 1.773405 5.003008 2.985567 1.109597 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635229 2.477023 0.000000 14 H 1.111110 2.603882 4.810206 0.000000 15 S 2.669991 5.052517 6.399114 3.548848 0.000000 16 O 1.427113 4.047057 5.851103 1.985181 1.687505 17 O 3.065509 5.148287 6.452996 4.101851 1.464036 18 H 1.111944 2.817544 4.908924 1.813907 3.009112 19 H 3.546117 5.197277 5.840889 4.152031 2.401199 16 17 18 19 16 O 0.000000 17 O 2.581477 0.000000 18 H 2.060689 2.883055 0.000000 19 H 2.942877 3.568173 4.389287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958304 -0.860107 0.128764 2 6 0 1.719098 -1.443546 -0.127041 3 6 0 0.559208 -0.652495 -0.243937 4 6 0 0.662693 0.741122 -0.100089 5 6 0 1.917718 1.319827 0.159966 6 6 0 3.059493 0.528741 0.272268 7 1 0 -0.770150 -2.332943 -0.046542 8 1 0 3.846485 -1.483390 0.218911 9 1 0 1.646527 -2.524573 -0.235063 10 6 0 -0.727481 -1.342921 -0.542608 11 6 0 -0.512610 1.678852 -0.171146 12 1 0 1.999673 2.400223 0.277426 13 1 0 4.025361 0.988158 0.473145 14 1 0 -0.330811 2.516437 -0.878229 15 16 0 -2.201757 -0.385890 -0.059460 16 8 0 -1.707374 1.098137 -0.692646 17 8 0 -2.225353 -0.317781 1.402801 18 1 0 -0.744550 2.090024 0.835611 19 1 0 -0.801138 -1.539386 -1.632187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489632 0.7369093 0.6156129 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235269452 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\Final Files\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) = -0.780081818502E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805153 Mulliken charges: 1 1 C -0.119033 2 C -0.201293 3 C 0.103073 4 C -0.092751 5 C -0.142168 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019481 12 H 0.147644 13 H 0.149182 14 H 0.155236 15 S 1.215884 16 O -0.572229 17 O -0.691596 18 H 0.147112 19 H 0.194847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049228 3 C 0.103073 4 C -0.092751 5 C 0.005476 6 C -0.008831 10 C -0.219227 11 C 0.282867 15 S 1.215884 16 O -0.572229 17 O -0.691596 APT charges: 1 1 C -0.133487 2 C -0.242761 3 C 0.192382 4 C -0.109765 5 C -0.124428 6 C -0.241836 7 H 0.217878 8 H 0.180702 9 H 0.178507 10 C -0.813892 11 C 0.083818 12 H 0.170479 13 H 0.188373 14 H 0.131764 15 S 1.564305 16 O -0.781051 17 O -0.775178 18 H 0.113398 19 H 0.200806 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064254 3 C 0.192382 4 C -0.109765 5 C 0.046052 6 C -0.053462 10 C -0.395208 11 C 0.328980 15 S 1.564305 16 O -0.781051 17 O -0.775178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235269452D+02 E-N=-6.145780729000D+02 KE=-3.440770641460D+01 Exact polarizability: 119.844 -0.605 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.831 93.836 2.987 0.626 44.299 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 --- -0.6779 -0.1357 -0.0938 0.7544 0.9489 2.7211 Low frequencies --- 28.0306 97.3001 141.4347 Diagonal vibrational polarizability: 183.5075205 48.6275019 58.5470136 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0298 97.3000 141.4347 Red. masses -- 4.1177 5.3534 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0373 11.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5547 254.8544 294.4475 Red. masses -- 3.1008 3.3825 7.3297 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3685 3.3204 19.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 0.06 0.11 0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.09 0.23 0.21 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 7 8 9 A A A Frequencies -- 339.0014 393.0371 410.0766 Red. masses -- 5.8894 9.0082 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3662 26.3149 12.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 0.04 -0.27 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0808 454.8305 568.7195 Red. masses -- 6.2498 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6881 1.4232 1.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8535 639.2014 663.1222 Red. masses -- 6.2059 3.4260 5.8119 Frc consts -- 1.3778 0.8247 1.5057 IR Inten -- 36.0182 26.4012 68.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 -0.17 -0.11 -0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 747.0175 792.7554 828.0737 Red. masses -- 4.9326 1.2669 4.6034 Frc consts -- 1.6218 0.4691 1.8598 IR Inten -- 22.7599 47.7782 13.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8650 873.4668 897.5147 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3241 16.6377 10.1620 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.01 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4312 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7474 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0373 1070.2490 1092.8939 Red. masses -- 2.3513 5.3003 1.7020 Frc consts -- 1.5508 3.5770 1.1977 IR Inten -- 96.2667 123.8431 39.5382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6157 1151.5144 1155.3865 Red. masses -- 5.7573 1.2212 1.3543 Frc consts -- 4.2142 0.9541 1.0652 IR Inten -- 37.0752 4.8386 4.0751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.5003 1204.4534 1234.9955 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2271 39.4323 44.1236 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7036 1245.3290 1275.7719 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1000 4.0884 45.8977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1397 1304.3038 1347.7602 Red. masses -- 2.0715 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.7026 16.5609 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.9089 1535.4713 1645.0476 Red. masses -- 4.6877 4.9086 10.4023 Frc consts -- 6.0327 6.8185 16.5858 IR Inten -- 18.4585 35.5783 0.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6056 2647.8660 2663.4567 Red. masses -- 10.6798 1.0840 1.0861 Frc consts -- 17.0813 4.4779 4.5394 IR Inten -- 16.6839 51.2352 102.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5640 2732.0756 2747.7529 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5856 102.8492 26.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4853 2757.7697 2767.2992 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0379 205.8648 130.6701 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.819492449.068132931.61716 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03476 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.68 3832.12 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136610D-45 -45.864518 -105.606954 Total V=0 0.292631D+17 16.466321 37.915104 Vib (Bot) 0.181541D-59 -59.741025 -137.558794 Vib (Bot) 1 0.738739D+01 0.868491 1.999775 Vib (Bot) 2 0.211031D+01 0.324347 0.746836 Vib (Bot) 3 0.143711D+01 0.157489 0.362632 Vib (Bot) 4 0.874902D+00 -0.058041 -0.133643 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269133 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434049 Vib (Bot) 7 0.548087D+00 -0.261151 -0.601322 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785736 Vib (Bot) 9 0.431412D+00 -0.365108 -0.840691 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375554D+00 -0.425328 -0.979354 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428042 Vib (V=0) 0.388878D+03 2.589813 5.963265 Vib (V=0) 1 0.790429D+01 0.897863 2.067406 Vib (V=0) 2 0.266874D+01 0.426306 0.981605 Vib (V=0) 3 0.202160D+01 0.305696 0.703891 Vib (V=0) 4 0.150770D+01 0.178314 0.410583 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162598 Vib (V=0) 9 0.116039D+01 0.064604 0.148757 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033951 -0.000042840 0.000031734 2 6 -0.000068465 -0.000014004 -0.000008871 3 6 0.000024351 0.000033725 -0.000013545 4 6 0.000035252 -0.000047801 0.000016354 5 6 -0.000059087 0.000010723 -0.000008644 6 6 0.000016941 0.000054462 -0.000022385 7 1 0.000010096 0.000005444 -0.000005123 8 1 -0.000006183 0.000002791 -0.000005976 9 1 0.000011770 -0.000002478 -0.000004192 10 6 -0.000017930 -0.000014849 0.000026139 11 6 -0.000006077 0.000040511 -0.000007403 12 1 0.000006360 -0.000001579 0.000004263 13 1 -0.000004018 -0.000006456 0.000005784 14 1 0.000000187 -0.000015792 0.000001875 15 16 -0.000002465 0.000051817 -0.000028515 16 8 0.000033632 -0.000056119 -0.000020317 17 8 -0.000003896 0.000010309 0.000037586 18 1 0.000000623 -0.000014283 0.000008518 19 1 -0.000005042 0.000006422 -0.000007282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068465 RMS 0.000025129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058779 RMS 0.000012017 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52487 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 71.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072002 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R14 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R15 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R18 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15994 0.00000 0.00000 0.00012 0.00012 2.16006 A12 2.03666 -0.00001 0.00000 -0.00016 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A20 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A21 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A23 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.87501 0.00000 0.00000 0.00003 0.00003 1.87503 A25 1.95186 0.00000 0.00000 -0.00002 -0.00002 1.95183 A26 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A27 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A30 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A31 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A32 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A34 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13883 0.00000 0.00000 0.00005 0.00005 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00066 0.00000 0.00000 0.00003 0.00003 0.00070 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00098 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00061 -0.00001 0.00000 -0.00047 -0.00047 0.00014 D10 3.12271 -0.00001 0.00000 -0.00076 -0.00076 3.12195 D11 3.13920 -0.00001 0.00000 -0.00052 -0.00052 3.13867 D12 -0.02188 -0.00001 0.00000 -0.00081 -0.00081 -0.02270 D13 -0.00229 0.00001 0.00000 0.00065 0.00065 -0.00164 D14 -3.11411 0.00001 0.00000 0.00071 0.00071 -3.11340 D15 -3.12335 0.00001 0.00000 0.00095 0.00095 -3.12240 D16 0.04801 0.00001 0.00000 0.00101 0.00101 0.04902 D17 0.61576 0.00001 0.00000 -0.00079 -0.00079 0.61497 D18 2.75846 0.00000 0.00000 -0.00092 -0.00092 2.75754 D19 -1.42577 0.00000 0.00000 -0.00103 -0.00103 -1.42680 D20 -2.54610 0.00000 0.00000 -0.00109 -0.00109 -2.54719 D21 -0.40340 0.00000 0.00000 -0.00122 -0.00122 -0.40462 D22 1.69555 0.00000 0.00000 -0.00133 -0.00133 1.69423 D23 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D25 3.11755 0.00000 0.00000 -0.00041 -0.00041 3.11714 D26 -0.02183 0.00000 0.00000 -0.00039 -0.00039 -0.02222 D27 -2.25540 0.00000 0.00000 0.00033 0.00033 -2.25508 D28 -0.23524 0.00000 0.00000 0.00040 0.00040 -0.23484 D29 1.89685 0.00000 0.00000 0.00017 0.00016 1.89701 D30 0.91518 0.00000 0.00000 0.00038 0.00038 0.91556 D31 2.93535 0.00000 0.00000 0.00045 0.00045 2.93580 D32 -1.21575 -0.00001 0.00000 0.00022 0.00022 -1.21553 D33 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D34 3.14098 0.00000 0.00000 -0.00012 -0.00012 3.14086 D35 3.13610 0.00000 0.00000 -0.00014 -0.00014 3.13596 D36 -0.00282 0.00000 0.00000 -0.00015 -0.00015 -0.00297 D37 0.79612 0.00000 0.00000 0.00034 0.00034 0.79646 D38 -1.18406 0.00000 0.00000 0.00011 0.00011 -1.18395 D39 2.96093 0.00000 0.00000 0.00040 0.00040 2.96132 D40 0.98075 0.00000 0.00000 0.00016 0.00016 0.98091 D41 -1.32445 0.00000 0.00000 0.00050 0.00050 -1.32395 D42 2.97855 0.00000 0.00000 0.00027 0.00027 2.97883 D43 0.84881 -0.00001 0.00000 -0.00124 -0.00124 0.84757 D44 2.96407 -0.00001 0.00000 -0.00119 -0.00119 2.96288 D45 -1.30825 0.00000 0.00000 -0.00102 -0.00102 -1.30928 D46 -1.06540 0.00001 0.00000 0.00085 0.00085 -1.06454 D47 0.88350 0.00001 0.00000 0.00085 0.00085 0.88435 Item Value Threshold Converged? 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 15:37:43 2018.