Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6324. 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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.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; --------------------------------------------------- exercise3_dielsalder_product_opt_minimum_pm6_trial3 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42415 -0.04644 0. C -0.05135 -0.04644 0. C 0.67059 1.17868 0. C -0.04728 2.40255 0.00037 C -1.4687 2.37317 0.00052 C -2.1402 1.1752 0.00023 H 2.43394 0.675 -0.88836 H -1.98488 -0.99279 -0.00008 H 0.51344 -0.99076 -0.00023 C 2.09255 1.20837 -0.02589 C 0.67571 3.62741 0.0261 H -2.01594 3.32763 0.00061 H -3.23984 1.14883 0.00034 H 0.37806 4.18638 0.88856 O 2.04833 3.62734 0.00021 S 2.76434 2.40545 -0.00025 O 4.23354 2.38355 0.02646 H 0.34553 4.16789 -0.83632 H 2.40208 0.65593 0.83661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.4225 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4226 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7001 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1931 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.049 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.7298 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 108.8565 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4629 estimate D2E/DX2 ! ! A21 A(3,10,19) 105.2911 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 108.8444 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.515 estimate D2E/DX2 ! ! A27 A(4,11,18) 105.2788 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 118.4585 estimate D2E/DX2 ! ! A34 A(15,16,17) 121.2176 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.7744 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.212 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.8147 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.8127 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.3631 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.1021 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -178.7889 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.8659 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -121.6883 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 2.4207 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 123.3437 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.7956 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.2207 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -121.6989 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 2.4237 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 123.3547 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.0945 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -178.7829 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.8519 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -2.444 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 177.556 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -57.4937 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 57.5106 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -2.4516 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 2.47 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -177.53 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424149 -0.046440 0.000000 2 6 0 -0.051348 -0.046440 0.000000 3 6 0 0.670590 1.178681 0.000000 4 6 0 -0.047280 2.402547 0.000370 5 6 0 -1.468696 2.373174 0.000524 6 6 0 -2.140201 1.175199 0.000234 7 1 0 2.433938 0.674997 -0.888363 8 1 0 -1.984880 -0.992786 -0.000080 9 1 0 0.513441 -0.990762 -0.000228 10 6 0 2.092548 1.208369 -0.025886 11 6 0 0.675714 3.627407 0.026095 12 1 0 -2.015937 3.327630 0.000606 13 1 0 -3.239838 1.148832 0.000336 14 1 0 0.378055 4.186383 0.888559 15 8 0 2.048331 3.627341 0.000212 16 16 0 2.764343 2.405449 -0.000247 17 8 0 4.233538 2.383549 0.026457 18 1 0 0.345528 4.167888 -0.836318 19 1 0 2.402076 0.655932 0.836614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.024238 2.736112 2.037715 3.151305 4.347928 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733949 2.484251 1.422503 2.450635 3.746989 11 C 4.231696 3.745190 2.448870 1.422555 2.484401 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.685538 4.346345 3.149823 2.037611 2.736206 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 6.157512 4.926031 3.761249 4.280939 5.702302 18 H 4.646692 4.314800 3.120970 1.992680 2.685649 19 H 3.979101 2.685617 1.992795 3.122389 4.316346 6 7 8 9 10 6 C 0.000000 7 H 4.686422 0.000000 8 H 2.173542 4.805882 0.000000 9 H 3.425376 2.692925 2.498322 0.000000 10 C 4.232959 1.070000 4.633699 2.707474 0.000000 11 C 3.734082 3.555884 5.331569 4.621093 2.803901 12 H 2.156015 5.256246 4.320528 5.004624 4.622945 13 H 1.099953 5.762468 2.482226 4.320297 5.332783 14 H 4.024669 4.440039 5.761678 5.254627 3.555877 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.487321 2.644731 7.075949 5.022529 2.442871 18 H 3.979304 4.069946 5.723867 5.228663 3.530953 19 H 4.647736 1.725376 4.760642 2.641751 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708413 0.000000 13 H 4.634171 2.499019 0.000000 14 H 1.070000 2.693903 4.806746 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.768990 6.320434 7.574731 4.342600 2.514525 18 H 1.070000 2.642535 4.761254 1.725283 1.972691 19 H 3.530854 5.230270 5.724815 4.069821 3.107085 16 17 18 19 16 S 0.000000 17 O 1.469600 0.000000 18 H 3.107390 4.364042 0.000000 19 H 1.972912 2.644855 4.400219 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 2.898233 -1.061132 -0.006978 2 6 0 1.606192 -1.525040 -0.007228 3 6 0 0.512725 -0.615969 -0.001233 4 6 0 0.774788 0.778475 0.004649 5 6 0 2.122511 1.231168 0.004607 6 6 0 3.159338 0.330601 -0.000972 7 1 0 -0.975332 -1.690138 0.884279 8 1 0 3.745772 -1.762308 -0.011529 9 1 0 1.393739 -2.604657 -0.011826 10 6 0 -0.835575 -1.068671 0.024543 11 6 0 -0.319623 1.687066 -0.015081 12 1 0 2.315024 2.314392 0.009399 13 1 0 4.203196 0.677385 -0.001006 14 1 0 -0.229676 2.317852 -0.874685 15 8 0 -1.611430 1.223034 0.010551 16 16 0 -1.872412 -0.168924 0.004769 17 8 0 -3.247815 -0.685891 -0.022313 18 1 0 -0.190194 2.303212 0.850085 19 1 0 -0.941521 -1.689088 -0.840766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6834199 0.7306664 0.5782647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6484183433 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=1902639. 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) = 0.196111076944 A.U. after 22 cycles NFock= 21 Conv=0.67D-08 -V/T= 1.0056 ********************************************************************** 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 -- -1.25513 -1.14004 -1.11692 -1.04081 -1.00847 Alpha occ. eigenvalues -- -0.93928 -0.89810 -0.82248 -0.79470 -0.69036 Alpha occ. eigenvalues -- -0.67178 -0.66618 -0.63714 -0.58661 -0.58549 Alpha occ. eigenvalues -- -0.56966 -0.54059 -0.53787 -0.50455 -0.50281 Alpha occ. eigenvalues -- -0.48349 -0.45783 -0.45023 -0.43223 -0.39205 Alpha occ. eigenvalues -- -0.38813 -0.36996 -0.34907 -0.22203 Alpha virt. eigenvalues -- -0.00754 -0.00440 0.01332 0.07187 0.07842 Alpha virt. eigenvalues -- 0.09436 0.12886 0.13593 0.15562 0.15634 Alpha virt. eigenvalues -- 0.15852 0.16231 0.16548 0.16963 0.17897 Alpha virt. eigenvalues -- 0.19100 0.19536 0.20200 0.20289 0.20917 Alpha virt. eigenvalues -- 0.21021 0.21385 0.22808 0.34689 0.37264 Alpha virt. eigenvalues -- 0.38259 0.39509 0.41739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132835 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.908724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.053941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140757 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.732418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846020 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.850573 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166636 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845139 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851062 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.455910 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.624818 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.754120 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852597 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.732491 Mulliken charges: 1 1 C -0.132835 2 C -0.194927 3 C 0.091276 4 C -0.053941 5 C -0.159118 6 C -0.140757 7 H 0.267582 8 H 0.150486 9 H 0.153980 10 C -0.850573 11 C -0.166636 12 H 0.154861 13 H 0.151601 14 H 0.148938 15 O -0.455910 16 S 1.375182 17 O -0.754120 18 H 0.147403 19 H 0.267509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017651 2 C -0.040947 3 C 0.091276 4 C -0.053941 5 C -0.004257 6 C 0.010844 10 C -0.315482 11 C 0.129705 15 O -0.455910 16 S 1.375182 17 O -0.754120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8623 Y= -0.6983 Z= 0.0233 Tot= 5.9038 N-N= 3.476484183433D+02 E-N=-6.218115526983D+02 KE=-3.498505880045D+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 -0.018423021 0.000416641 0.000268678 2 6 0.019154778 0.001187433 -0.000156917 3 6 -0.099076040 -0.003000776 -0.004020390 4 6 -0.026894638 -0.078159632 0.004022547 5 6 0.011533416 0.014375452 0.000123321 6 6 -0.008249049 -0.015730448 -0.000217945 7 1 0.012433011 -0.041517182 -0.036914917 8 1 0.002641456 0.004344934 0.000027862 9 1 -0.003575112 0.004139247 -0.000081152 10 6 -0.154155739 -0.324606694 -0.003592919 11 6 -0.060184787 0.073289977 -0.001335648 12 1 0.002047836 -0.004616073 0.000063291 13 1 0.005048447 0.000132166 -0.000038013 14 1 -0.005592149 0.018978007 0.022059509 15 8 -0.032011743 0.088552274 0.000657034 16 16 0.345030297 0.298456927 0.004738398 17 8 -0.000765631 -0.016621717 0.000417381 18 1 -0.005111274 0.024217333 -0.022995749 19 1 0.016149941 -0.043837869 0.036975630 ------------------------------------------------------------------- Cartesian Forces: Max 0.345030297 RMS 0.081907129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.436592953 RMS 0.051573948 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01802 0.01814 0.01827 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02380 Eigenvalues --- 0.04481 0.05343 0.05786 0.06337 0.08098 Eigenvalues --- 0.08326 0.12372 0.12768 0.12947 0.13373 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22493 0.23242 0.23972 0.24551 0.24976 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38136 Eigenvalues --- 0.39810 0.40302 0.41482 0.42235 0.42743 Eigenvalues --- 0.48483 0.49237 0.49801 0.87694 1.07488 Eigenvalues --- 1.34321 RFO step: Lambda=-2.18151102D-01 EMin= 1.80170770D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.04601228 RMS(Int)= 0.00050304 Iteration 2 RMS(Cart)= 0.00053410 RMS(Int)= 0.00017668 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00017668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00846 0.00000 0.00954 0.00959 2.60380 R2 2.67590 -0.01218 0.00000 -0.00967 -0.00960 2.66631 R3 2.07869 -0.00508 0.00000 -0.00594 -0.00594 2.07275 R4 2.68721 -0.00384 0.00000 -0.00421 -0.00424 2.68297 R5 2.07933 -0.00539 0.00000 -0.00630 -0.00630 2.07302 R6 2.68127 0.03162 0.00000 0.01372 0.01330 2.69457 R7 2.68814 0.09338 0.00000 0.09999 0.09993 2.78807 R8 2.68666 -0.00314 0.00000 -0.00535 -0.00539 2.68127 R9 2.68824 0.10530 0.00000 0.08641 0.08611 2.77435 R10 2.59524 0.01018 0.00000 0.00949 0.00951 2.60475 R11 2.07909 -0.00502 0.00000 -0.00587 -0.00587 2.07322 R12 2.07861 -0.00505 0.00000 -0.00590 -0.00590 2.07271 R13 2.02201 0.05442 0.00000 0.05979 0.05979 2.08180 R14 2.59448 0.43659 0.00000 0.18256 0.18286 2.77734 R15 2.02201 0.05711 0.00000 0.06275 0.06275 2.08476 R16 2.02201 0.02925 0.00000 0.03214 0.03214 2.05415 R17 2.59433 0.09252 0.00000 0.07889 0.07896 2.67329 R18 2.02201 0.03234 0.00000 0.03554 0.03554 2.05755 R19 2.67628 0.14535 0.00000 0.07755 0.07789 2.75416 R20 2.77714 -0.00051 0.00000 -0.00030 -0.00030 2.77684 A1 2.10096 -0.00213 0.00000 -0.00255 -0.00255 2.09842 A2 2.10570 0.00101 0.00000 0.00117 0.00117 2.10687 A3 2.07652 0.00113 0.00000 0.00138 0.00138 2.07790 A4 2.10330 0.00601 0.00000 0.00531 0.00522 2.10851 A5 2.10981 -0.00398 0.00000 -0.00434 -0.00429 2.10552 A6 2.07008 -0.00202 0.00000 -0.00097 -0.00093 2.06915 A7 2.07862 -0.00070 0.00000 -0.00228 -0.00223 2.07638 A8 2.12407 -0.02483 0.00000 -0.02064 -0.02027 2.10379 A9 2.08031 0.02553 0.00000 0.02294 0.02252 2.10284 A10 2.08061 -0.01430 0.00000 -0.00575 -0.00558 2.07503 A11 2.07780 0.05493 0.00000 0.02900 0.02835 2.10614 A12 2.12459 -0.04061 0.00000 -0.02323 -0.02274 2.10185 A13 2.10235 0.01088 0.00000 0.00707 0.00695 2.10930 A14 2.07073 -0.00490 0.00000 -0.00261 -0.00255 2.06818 A15 2.11010 -0.00598 0.00000 -0.00446 -0.00440 2.10570 A16 2.10053 0.00024 0.00000 -0.00179 -0.00180 2.09873 A17 2.07699 -0.00011 0.00000 0.00092 0.00092 2.07791 A18 2.10566 -0.00013 0.00000 0.00088 0.00088 2.10654 A19 1.89990 0.00375 0.00000 -0.00954 -0.00946 1.89044 A20 2.10247 -0.04030 0.00000 -0.01978 -0.01952 2.08296 A21 1.83768 0.00859 0.00000 0.00038 0.00040 1.83808 A22 1.86875 0.02243 0.00000 0.02549 0.02530 1.89405 A23 1.87557 -0.01286 0.00000 -0.02117 -0.02143 1.85414 A24 1.86875 0.01934 0.00000 0.02276 0.02271 1.89145 A25 1.89969 0.00269 0.00000 0.01618 0.01611 1.91580 A26 2.10338 0.00255 0.00000 -0.03944 -0.03971 2.06367 A27 1.83746 0.00846 0.00000 0.02728 0.02733 1.86479 A28 1.86853 -0.00453 0.00000 0.00469 0.00487 1.87340 A29 1.87543 -0.00402 0.00000 -0.00825 -0.00854 1.86688 A30 1.86853 -0.00593 0.00000 0.00128 0.00161 1.87014 A31 2.10080 0.02854 0.00000 0.05801 0.05849 2.15929 A32 2.10005 -0.07114 0.00000 -0.05047 -0.04988 2.05017 A33 2.06749 0.01248 0.00000 -0.00676 -0.00705 2.06044 A34 2.11565 0.05865 0.00000 0.05723 0.05693 2.17258 D1 -0.00019 0.00011 0.00000 0.00016 0.00015 -0.00004 D2 -3.14154 -0.00002 0.00000 -0.00012 -0.00012 3.14153 D3 3.14151 0.00005 0.00000 0.00009 0.00009 -3.14159 D4 0.00016 -0.00008 0.00000 -0.00019 -0.00018 -0.00003 D5 -0.00005 -0.00006 0.00000 -0.00016 -0.00016 -0.00021 D6 -3.14148 -0.00015 0.00000 -0.00021 -0.00021 3.14150 D7 3.14144 0.00000 0.00000 -0.00009 -0.00010 3.14134 D8 0.00001 -0.00009 0.00000 -0.00014 -0.00014 -0.00013 D9 0.00030 0.00002 0.00000 0.00000 0.00001 0.00031 D10 -3.12020 -0.00052 0.00000 -0.00128 -0.00127 -3.12147 D11 -3.14153 0.00014 0.00000 0.00027 0.00028 -3.14125 D12 0.02115 -0.00040 0.00000 -0.00100 -0.00100 0.02015 D13 -0.00017 -0.00019 0.00000 -0.00016 -0.00017 -0.00034 D14 3.12090 -0.00016 0.00000 0.00080 0.00079 3.12170 D15 3.12087 -0.00027 0.00000 0.00056 0.00059 3.12146 D16 -0.04124 -0.00024 0.00000 0.00152 0.00155 -0.03970 D17 0.99662 -0.00371 0.00000 -0.01283 -0.01290 0.98372 D18 -3.12045 -0.00111 0.00000 -0.00178 -0.00178 -3.12224 D19 -1.00995 0.00506 0.00000 0.01577 0.01575 -0.99420 D20 -2.12386 -0.00395 0.00000 -0.01381 -0.01390 -2.13776 D21 0.04225 -0.00134 0.00000 -0.00276 -0.00278 0.03947 D22 2.15275 0.00483 0.00000 0.01479 0.01475 2.16751 D23 -0.00007 0.00024 0.00000 0.00017 0.00017 0.00010 D24 -3.14138 0.00036 0.00000 0.00041 0.00040 -3.14098 D25 -3.12057 -0.00097 0.00000 -0.00146 -0.00142 -3.12199 D26 0.02130 -0.00085 0.00000 -0.00122 -0.00118 0.02012 D27 -2.12405 0.00031 0.00000 0.00619 0.00642 -2.11763 D28 0.04230 -0.00150 0.00000 -0.00391 -0.00381 0.03850 D29 2.15295 -0.00055 0.00000 -0.00548 -0.00573 2.14722 D30 0.99649 0.00071 0.00000 0.00741 0.00762 1.00411 D31 -3.12035 -0.00111 0.00000 -0.00269 -0.00261 -3.12296 D32 -1.00971 -0.00015 0.00000 -0.00426 -0.00453 -1.01424 D33 0.00018 -0.00011 0.00000 -0.00001 0.00000 0.00018 D34 -3.14158 -0.00003 0.00000 0.00004 0.00004 -3.14153 D35 3.14149 -0.00023 0.00000 -0.00026 -0.00024 3.14125 D36 -0.00027 -0.00014 0.00000 -0.00020 -0.00020 -0.00047 D37 -0.04266 0.00290 0.00000 0.00526 0.00518 -0.03748 D38 3.09894 0.00119 0.00000 0.00228 0.00228 3.10121 D39 2.13814 -0.00261 0.00000 0.00011 -0.00012 2.13802 D40 -1.00345 -0.00431 0.00000 -0.00287 -0.00302 -1.00648 D41 -2.13784 0.00271 0.00000 -0.00101 -0.00095 -2.13879 D42 1.00375 0.00101 0.00000 -0.00399 -0.00385 0.99990 D43 -0.04279 0.00127 0.00000 0.00386 0.00390 -0.03889 D44 2.13823 0.00282 0.00000 -0.00009 -0.00001 2.13822 D45 -2.13813 -0.00686 0.00000 -0.00671 -0.00673 -2.14486 D46 0.04311 -0.00233 0.00000 -0.00415 -0.00420 0.03891 D47 -3.09848 -0.00058 0.00000 -0.00108 -0.00109 -3.09958 Item Value Threshold Converged? Maximum Force 0.436593 0.000450 NO RMS Force 0.051574 0.000300 NO Maximum Displacement 0.168749 0.001800 NO RMS Displacement 0.045887 0.001200 NO Predicted change in Energy=-1.054737D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447704 -0.055707 -0.000026 2 6 0 -0.069834 -0.052635 -0.000068 3 6 0 0.654616 1.168396 0.000039 4 6 0 -0.065886 2.398878 0.000580 5 6 0 -1.484294 2.362713 0.000574 6 6 0 -2.160804 1.161775 0.000170 7 1 0 2.459300 0.593770 -0.908120 8 1 0 -2.005831 -0.999939 -0.000106 9 1 0 0.491301 -0.995254 -0.000158 10 6 0 2.129772 1.164857 -0.025576 11 6 0 0.645129 3.683093 0.025830 12 1 0 -2.032160 3.313224 0.000400 13 1 0 -3.257350 1.136839 0.000109 14 1 0 0.343141 4.253363 0.900576 15 8 0 2.059457 3.665731 0.001543 16 16 0 2.853641 2.443682 -0.000057 17 8 0 4.322372 2.406044 0.025804 18 1 0 0.315849 4.243273 -0.847824 19 1 0 2.435063 0.574852 0.855194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377874 0.000000 3 C 2.432731 1.419769 0.000000 4 C 2.816808 2.451516 1.425907 0.000000 5 C 2.418697 2.799036 2.449761 1.418868 0.000000 6 C 1.410948 2.418046 2.815428 2.432920 1.378375 7 H 4.063390 2.763859 2.100435 3.234302 4.416652 8 H 1.096850 2.155336 3.432151 3.913482 3.402857 9 H 2.154644 1.096997 2.169804 3.439562 3.896013 10 C 3.780049 2.514201 1.475383 2.518811 3.807495 11 C 4.284769 3.803617 2.514847 1.468124 2.505690 12 H 3.419252 3.896117 3.437885 2.168470 1.097100 13 H 2.167252 3.402220 3.912093 3.431936 2.155573 14 H 4.752504 4.418521 3.228778 2.101526 2.779223 15 O 5.113637 4.284872 2.865356 2.474268 3.775715 16 S 4.974788 3.844256 2.542060 2.919871 4.338691 17 O 6.273329 5.033611 3.871029 4.388336 5.806882 18 H 4.723358 4.395710 3.207570 2.065746 2.738028 19 H 4.025530 2.720243 2.062420 3.211259 4.391831 6 7 8 9 10 6 C 0.000000 7 H 4.742676 0.000000 8 H 2.167263 4.827193 0.000000 9 H 3.418543 2.687454 2.497137 0.000000 10 C 4.290655 1.101641 4.667999 2.711331 0.000000 11 C 3.772394 3.702349 5.381362 4.680947 2.923750 12 H 2.155291 5.328606 4.313244 4.993079 4.683784 13 H 1.096829 5.813767 2.476311 4.312563 5.387256 14 H 4.079018 4.598057 5.824610 5.327406 3.686282 15 O 4.907178 3.228669 6.188300 4.917712 2.502008 16 S 5.175707 2.098155 5.955922 4.172161 1.469704 17 O 6.601547 2.761809 7.186623 5.123144 2.520055 18 H 4.043332 4.232835 5.796560 5.309565 3.666477 19 H 4.711427 1.763582 4.788847 2.641036 1.103206 11 12 13 14 15 11 C 0.000000 12 H 2.702837 0.000000 13 H 4.659765 2.497548 0.000000 14 H 1.087008 2.708548 4.846349 0.000000 15 O 1.414643 4.106774 5.887592 2.024676 0.000000 16 S 2.532654 4.962576 6.249164 3.223150 1.457441 17 O 3.892681 6.419010 7.685292 4.473487 2.590016 18 H 1.088806 2.664136 4.810060 1.748642 2.023648 19 H 3.681422 5.308996 5.783646 4.231978 3.228518 16 17 18 19 16 S 0.000000 17 O 1.469440 0.000000 18 H 3.224536 4.493425 0.000000 19 H 2.097424 2.757369 4.566033 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 2.941386 -1.068261 -0.007052 2 6 0 1.642960 -1.529373 -0.007323 3 6 0 0.549639 -0.623637 -0.001343 4 6 0 0.813690 0.777595 0.004594 5 6 0 2.161430 1.221199 0.004752 6 6 0 3.202846 0.318237 -0.000838 7 1 0 -0.954767 -1.776885 0.903427 8 1 0 3.784886 -1.769378 -0.011679 9 1 0 1.432028 -2.605889 -0.012198 10 6 0 -0.838127 -1.123861 0.023901 11 6 0 -0.288296 1.747471 -0.014243 12 1 0 2.357211 2.300676 0.009929 13 1 0 4.243742 0.664024 -0.000644 14 1 0 -0.197300 2.390414 -0.885983 15 8 0 -1.614133 1.254722 0.009618 16 16 0 -1.950401 -0.163387 0.004765 17 8 0 -3.320711 -0.693302 -0.021639 18 1 0 -0.165578 2.381526 0.862349 19 1 0 -0.928224 -1.777884 -0.859955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5907666 0.7011795 0.5556268 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 343.3740928097 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000067 -0.000002 0.001566 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.848175671817E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0024 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 -0.013791811 0.000959537 0.000251419 2 6 0.018864868 0.004155623 -0.000105253 3 6 -0.045054700 0.009912479 -0.003956662 4 6 -0.000661866 -0.045859806 0.003743634 5 6 0.012897055 0.012568619 0.000080190 6 6 -0.005986924 -0.012044145 -0.000209325 7 1 0.003975647 -0.021892953 -0.014844709 8 1 0.002303521 0.002862493 0.000024383 9 1 -0.002750541 0.002746667 -0.000086540 10 6 -0.120499064 -0.216147347 0.000434112 11 6 -0.036414127 0.036087579 -0.003163050 12 1 0.001084283 -0.003313022 0.000068274 13 1 0.003619220 0.000561884 -0.000033897 14 1 -0.000560831 0.008536255 0.011487742 15 8 -0.055716551 0.050400987 0.001409211 16 16 0.245606225 0.200350465 0.001581801 17 8 -0.014272302 -0.018850395 0.000366382 18 1 0.000135488 0.012215141 -0.011370438 19 1 0.007222412 -0.023250058 0.014322725 ------------------------------------------------------------------- Cartesian Forces: Max 0.245606225 RMS 0.055871313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.275925193 RMS 0.031821355 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-01 DEPred=-1.05D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0560D-01 Trust test= 1.06D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08123546 RMS(Int)= 0.01617671 Iteration 2 RMS(Cart)= 0.02173630 RMS(Int)= 0.00100921 Iteration 3 RMS(Cart)= 0.00017388 RMS(Int)= 0.00100231 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00100231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60380 0.00630 0.01917 0.00000 0.01941 2.62321 R2 2.66631 -0.00913 -0.01919 0.00000 -0.01879 2.64752 R3 2.07275 -0.00364 -0.01189 0.00000 -0.01189 2.06086 R4 2.68297 -0.00775 -0.00848 0.00000 -0.00864 2.67434 R5 2.07302 -0.00377 -0.01260 0.00000 -0.01260 2.06042 R6 2.69457 0.00644 0.02660 0.00000 0.02433 2.71890 R7 2.78807 0.03049 0.19986 0.00000 0.19940 2.98747 R8 2.68127 -0.00655 -0.01078 0.00000 -0.01100 2.67027 R9 2.77435 0.04391 0.17223 0.00000 0.17064 2.94499 R10 2.60475 0.00715 0.01903 0.00000 0.01920 2.62395 R11 2.07322 -0.00341 -0.01175 0.00000 -0.01175 2.06147 R12 2.07271 -0.00363 -0.01181 0.00000 -0.01181 2.06090 R13 2.08180 0.02443 0.11959 0.00000 0.11959 2.20138 R14 2.77734 0.27593 0.36571 0.00000 0.36721 3.14455 R15 2.08476 0.02587 0.12550 0.00000 0.12550 2.21026 R16 2.05415 0.01388 0.06428 0.00000 0.06428 2.11843 R17 2.67329 0.03589 0.15791 0.00000 0.15836 2.83165 R18 2.05755 0.01537 0.07108 0.00000 0.07108 2.12862 R19 2.75416 0.09722 0.15577 0.00000 0.15753 2.91170 R20 2.77684 -0.01378 -0.00060 0.00000 -0.00060 2.77623 A1 2.09842 -0.00282 -0.00509 0.00000 -0.00505 2.09337 A2 2.10687 0.00087 0.00234 0.00000 0.00232 2.10919 A3 2.07790 0.00196 0.00275 0.00000 0.00273 2.08063 A4 2.10851 0.00331 0.01043 0.00000 0.00989 2.11840 A5 2.10552 -0.00265 -0.00858 0.00000 -0.00831 2.09721 A6 2.06915 -0.00066 -0.00185 0.00000 -0.00158 2.06757 A7 2.07638 0.00159 -0.00446 0.00000 -0.00414 2.07224 A8 2.10379 -0.02066 -0.04055 0.00000 -0.03842 2.06537 A9 2.10284 0.01908 0.04505 0.00000 0.04260 2.14543 A10 2.07503 -0.00669 -0.01117 0.00000 -0.01030 2.06472 A11 2.10614 0.03583 0.05669 0.00000 0.05304 2.15918 A12 2.10185 -0.02913 -0.04548 0.00000 -0.04270 2.05915 A13 2.10930 0.00626 0.01389 0.00000 0.01322 2.12252 A14 2.06818 -0.00239 -0.00509 0.00000 -0.00476 2.06343 A15 2.10570 -0.00387 -0.00880 0.00000 -0.00846 2.09724 A16 2.09873 -0.00166 -0.00360 0.00000 -0.00362 2.09511 A17 2.07791 0.00132 0.00184 0.00000 0.00185 2.07976 A18 2.10654 0.00033 0.00176 0.00000 0.00177 2.10832 A19 1.89044 0.00193 -0.01892 0.00000 -0.01837 1.87207 A20 2.08296 -0.02407 -0.03903 0.00000 -0.03760 2.04535 A21 1.83808 0.00567 0.00080 0.00000 0.00096 1.83904 A22 1.89405 0.01383 0.05060 0.00000 0.04951 1.94356 A23 1.85414 -0.00879 -0.04286 0.00000 -0.04436 1.80978 A24 1.89145 0.01201 0.04541 0.00000 0.04507 1.93653 A25 1.91580 0.00205 0.03221 0.00000 0.03160 1.94740 A26 2.06367 0.00057 -0.07942 0.00000 -0.08080 1.98287 A27 1.86479 0.00640 0.05466 0.00000 0.05481 1.91960 A28 1.87340 -0.00352 0.00974 0.00000 0.01085 1.88425 A29 1.86688 -0.00127 -0.01709 0.00000 -0.01885 1.84803 A30 1.87014 -0.00453 0.00321 0.00000 0.00523 1.87537 A31 2.15929 0.02122 0.11697 0.00000 0.11952 2.27881 A32 2.05017 -0.05253 -0.09976 0.00000 -0.09632 1.95385 A33 2.06044 -0.00040 -0.01411 0.00000 -0.01584 2.04459 A34 2.17258 0.05293 0.11386 0.00000 0.11213 2.28470 D1 -0.00004 0.00007 0.00031 0.00000 0.00027 0.00024 D2 3.14153 -0.00003 -0.00023 0.00000 -0.00022 3.14131 D3 -3.14159 0.00003 0.00018 0.00000 0.00014 -3.14145 D4 -0.00003 -0.00007 -0.00037 0.00000 -0.00035 -0.00037 D5 -0.00021 -0.00006 -0.00032 0.00000 -0.00035 -0.00057 D6 3.14150 -0.00010 -0.00041 0.00000 -0.00039 3.14111 D7 3.14134 -0.00002 -0.00019 0.00000 -0.00023 3.14111 D8 -0.00013 -0.00006 -0.00028 0.00000 -0.00026 -0.00039 D9 0.00031 0.00002 0.00003 0.00000 0.00011 0.00042 D10 -3.12147 -0.00047 -0.00254 0.00000 -0.00248 -3.12395 D11 -3.14125 0.00012 0.00056 0.00000 0.00059 -3.14067 D12 0.02015 -0.00038 -0.00201 0.00000 -0.00200 0.01815 D13 -0.00034 -0.00012 -0.00034 0.00000 -0.00039 -0.00073 D14 3.12170 -0.00006 0.00158 0.00000 0.00152 3.12321 D15 3.12146 -0.00009 0.00117 0.00000 0.00135 3.12280 D16 -0.03970 -0.00003 0.00309 0.00000 0.00326 -0.03644 D17 0.98372 -0.00274 -0.02580 0.00000 -0.02617 0.95754 D18 -3.12224 -0.00077 -0.00356 0.00000 -0.00356 -3.12579 D19 -0.99420 0.00373 0.03151 0.00000 0.03138 -0.96281 D20 -2.13776 -0.00303 -0.02780 0.00000 -0.02830 -2.16606 D21 0.03947 -0.00106 -0.00556 0.00000 -0.00568 0.03379 D22 2.16751 0.00344 0.02951 0.00000 0.02926 2.19677 D23 0.00010 0.00013 0.00033 0.00000 0.00032 0.00042 D24 -3.14098 0.00022 0.00080 0.00000 0.00074 -3.14024 D25 -3.12199 -0.00068 -0.00283 0.00000 -0.00257 -3.12455 D26 0.02012 -0.00059 -0.00236 0.00000 -0.00214 0.01798 D27 -2.11763 0.00151 0.01284 0.00000 0.01417 -2.10345 D28 0.03850 -0.00109 -0.00761 0.00000 -0.00695 0.03155 D29 2.14722 -0.00152 -0.01146 0.00000 -0.01291 2.13430 D30 1.00411 0.00184 0.01524 0.00000 0.01644 1.02054 D31 -3.12296 -0.00076 -0.00522 0.00000 -0.00468 -3.12764 D32 -1.01424 -0.00119 -0.00906 0.00000 -0.01065 -1.02488 D33 0.00018 -0.00005 0.00000 0.00000 0.00005 0.00023 D34 -3.14153 0.00000 0.00009 0.00000 0.00008 -3.14145 D35 3.14125 -0.00014 -0.00048 0.00000 -0.00037 3.14087 D36 -0.00047 -0.00009 -0.00039 0.00000 -0.00034 -0.00081 D37 -0.03748 0.00225 0.01036 0.00000 0.00983 -0.02765 D38 3.10121 0.00070 0.00455 0.00000 0.00455 3.10576 D39 2.13802 -0.00155 -0.00024 0.00000 -0.00158 2.13644 D40 -1.00648 -0.00310 -0.00604 0.00000 -0.00686 -1.01334 D41 -2.13879 0.00163 -0.00189 0.00000 -0.00159 -2.14038 D42 0.99990 0.00008 -0.00769 0.00000 -0.00687 0.99303 D43 -0.03889 0.00113 0.00779 0.00000 0.00800 -0.03090 D44 2.13822 0.00129 -0.00002 0.00000 0.00043 2.13865 D45 -2.14486 -0.00406 -0.01346 0.00000 -0.01355 -2.15841 D46 0.03891 -0.00194 -0.00840 0.00000 -0.00873 0.03018 D47 -3.09958 -0.00018 -0.00219 0.00000 -0.00220 -3.10178 Item Value Threshold Converged? Maximum Force 0.275925 0.000450 NO RMS Force 0.031821 0.000300 NO Maximum Displacement 0.335556 0.001800 NO RMS Displacement 0.090878 0.001200 NO Predicted change in Energy=-5.108336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492395 -0.072978 -0.000065 2 6 0 -0.104285 -0.063308 -0.000087 3 6 0 0.624098 1.150051 0.000096 4 6 0 -0.101649 2.392381 0.000835 5 6 0 -1.513842 2.343247 0.000436 6 6 0 -2.200093 1.136147 -0.000145 7 1 0 2.505110 0.430331 -0.944923 8 1 0 -2.045050 -1.013133 -0.000071 9 1 0 0.450084 -1.002184 0.000241 10 6 0 2.203136 1.077365 -0.024486 11 6 0 0.581220 3.793021 0.024930 12 1 0 -2.062878 3.285893 -0.000306 13 1 0 -3.290444 1.113710 -0.000584 14 1 0 0.272168 4.386947 0.924059 15 8 0 2.078247 3.731267 0.004217 16 16 0 3.031210 2.520517 -0.000301 17 8 0 4.498493 2.451100 0.023661 18 1 0 0.255578 4.395523 -0.869368 19 1 0 2.497071 0.411058 0.890745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388143 0.000000 3 C 2.444451 1.415197 0.000000 4 C 2.830578 2.455691 1.438781 0.000000 5 C 2.416319 2.788970 2.448367 1.413047 0.000000 6 C 1.401007 2.414768 2.824225 2.445730 1.388536 7 H 4.138371 2.818747 2.224694 3.396953 4.550266 8 H 1.090559 2.160725 3.435654 3.921012 3.398157 9 H 2.153288 1.090327 2.159259 3.439111 3.879292 10 C 3.870508 2.574087 1.580902 2.653666 3.926704 11 C 4.387077 3.916863 2.643434 1.558423 2.547887 12 H 3.406973 3.879850 3.432442 2.155176 1.090883 13 H 2.154347 3.396613 3.914711 3.435610 2.160573 14 H 4.884528 4.560760 3.384531 2.229433 2.866988 15 O 5.217449 4.377472 2.962641 2.558236 3.850937 16 S 5.214328 4.062940 2.769903 3.135478 4.548507 17 O 6.500944 5.244844 4.087080 4.600574 6.013347 18 H 4.876330 4.557009 3.380068 2.213017 2.845917 19 H 4.116269 2.790280 2.201680 3.386876 4.540201 6 7 8 9 10 6 C 0.000000 7 H 4.850744 0.000000 8 H 2.154865 4.866239 0.000000 9 H 3.405275 2.677418 2.495158 0.000000 10 C 4.403689 1.164923 4.734750 2.719986 0.000000 11 C 3.846468 3.993701 5.476955 4.797061 3.163518 12 H 2.154121 5.469282 4.299064 4.970170 4.803859 13 H 1.090582 5.911618 2.464644 4.297506 5.493752 14 H 4.187353 4.912629 5.948477 5.470633 3.947367 15 O 5.003885 3.461106 6.285772 5.005645 2.656994 16 S 5.411378 2.353289 6.185070 4.367108 1.664025 17 O 6.826473 2.999207 7.404015 5.321216 2.675469 18 H 4.172458 4.559479 5.941560 5.470767 3.939160 19 H 4.835576 1.835787 4.842803 2.642046 1.169619 11 12 13 14 15 11 C 0.000000 12 H 2.692410 0.000000 13 H 4.708412 2.495055 0.000000 14 H 1.121023 2.742118 4.925571 0.000000 15 O 1.498444 4.165009 5.972811 2.130246 0.000000 16 S 2.760861 5.151265 6.476296 3.456922 1.540803 17 O 4.140747 6.614307 7.902958 4.734981 2.738028 18 H 1.126419 2.713261 4.909109 1.793524 2.127560 19 H 3.982184 5.463679 5.897756 4.556204 3.461954 16 17 18 19 16 S 0.000000 17 O 1.469120 0.000000 18 H 3.460500 4.751906 0.000000 19 H 2.351400 2.986519 4.898801 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 3.023959 -1.084073 -0.007048 2 6 0 1.712234 -1.538297 -0.007520 3 6 0 0.620620 -0.637671 -0.001615 4 6 0 0.890066 0.775642 0.004456 5 6 0 2.237666 1.200702 0.005150 6 6 0 3.287476 0.291912 -0.000339 7 1 0 -0.910968 -1.948771 0.938873 8 1 0 3.858730 -1.785823 -0.011764 9 1 0 1.503045 -2.608355 -0.012996 10 6 0 -0.843560 -1.233382 0.021966 11 6 0 -0.221189 1.868118 -0.012550 12 1 0 2.440570 2.272532 0.011059 13 1 0 4.322782 0.634709 0.000410 14 1 0 -0.129352 2.535701 -0.908425 15 8 0 -1.611716 1.310107 0.007252 16 16 0 -2.105882 -0.149300 0.005036 17 8 0 -3.465875 -0.704379 -0.019865 18 1 0 -0.114095 2.540209 0.885028 19 1 0 -0.899498 -1.954926 -0.896868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4199699 0.6479464 0.5145738 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 335.5669531398 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000101 -0.000003 0.003329 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.387999850807E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0001 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 -0.004855323 0.001753974 0.000206972 2 6 0.017683114 0.009432104 -0.000014011 3 6 0.022628143 0.022473768 -0.003421605 4 6 0.028639171 -0.000685493 0.002964137 5 6 0.014772413 0.009225482 0.000010833 6 6 -0.001714622 -0.004817937 -0.000176752 7 1 -0.007082707 0.012345962 0.019513408 8 1 0.001619750 -0.000122249 0.000017555 9 1 -0.001092636 -0.000058535 -0.000091069 10 6 -0.077505859 -0.095262575 0.004141633 11 6 -0.000182177 -0.015732712 -0.004879723 12 1 -0.000918603 -0.000769294 0.000074871 13 1 0.000722950 0.001443088 -0.000026007 14 1 0.008420095 -0.009519308 -0.006265139 15 8 -0.075460180 0.007025365 0.001883576 16 16 0.102818760 0.078375247 -0.001357455 17 8 -0.032315990 -0.018845994 0.000250348 18 1 0.009209208 -0.008830028 0.007741770 19 1 -0.005385507 0.012569133 -0.020573341 ------------------------------------------------------------------- Cartesian Forces: Max 0.102818760 RMS 0.027617269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072473230 RMS 0.013715637 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01802 0.01814 0.01823 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02200 0.02288 0.02414 Eigenvalues --- 0.04298 0.05543 0.05771 0.06640 0.07988 Eigenvalues --- 0.08504 0.12070 0.12251 0.12575 0.12915 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22529 0.22650 0.23551 0.24289 0.24636 Eigenvalues --- 0.25034 0.33640 0.33657 0.33677 0.33686 Eigenvalues --- 0.37197 0.37230 0.37230 0.37238 0.38812 Eigenvalues --- 0.39829 0.40573 0.42006 0.42323 0.44703 Eigenvalues --- 0.48480 0.49736 0.51747 0.65474 0.88199 Eigenvalues --- 1.14054 RFO step: Lambda=-3.80792389D-02 EMin= 1.80196965D-02 Quartic linear search produced a step of 0.07832. Iteration 1 RMS(Cart)= 0.04159840 RMS(Int)= 0.00144791 Iteration 2 RMS(Cart)= 0.00157787 RMS(Int)= 0.00031064 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00031064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62321 0.00174 0.00152 0.00745 0.00897 2.63218 R2 2.64752 -0.00332 -0.00147 -0.00530 -0.00677 2.64075 R3 2.06086 -0.00072 -0.00093 -0.00322 -0.00415 2.05670 R4 2.67434 -0.01454 -0.00068 -0.03565 -0.03631 2.63802 R5 2.06042 -0.00051 -0.00099 -0.00271 -0.00370 2.05672 R6 2.71890 -0.02752 0.00191 -0.07163 -0.06995 2.64895 R7 2.98747 -0.05287 0.01562 -0.09651 -0.08096 2.90651 R8 2.67027 -0.01163 -0.00086 -0.02986 -0.03072 2.63955 R9 2.94499 -0.03764 0.01336 -0.07649 -0.06333 2.88167 R10 2.62395 0.00159 0.00150 0.00661 0.00811 2.63206 R11 2.06147 -0.00020 -0.00092 -0.00178 -0.00270 2.05877 R12 2.06090 -0.00075 -0.00092 -0.00332 -0.00424 2.05666 R13 2.20138 -0.02411 0.00937 -0.04844 -0.03907 2.16231 R14 3.14455 0.07247 0.02876 0.09772 0.12667 3.27122 R15 2.21026 -0.02461 0.00983 -0.04907 -0.03924 2.17102 R16 2.11843 -0.01239 0.00503 -0.02468 -0.01964 2.09878 R17 2.83165 -0.04183 0.01240 -0.06333 -0.05087 2.78078 R18 2.12862 -0.01353 0.00557 -0.02685 -0.02129 2.10734 R19 2.91170 0.02323 0.01234 0.04150 0.05405 2.96575 R20 2.77623 -0.03138 -0.00005 -0.03574 -0.03579 2.74044 A1 2.09337 -0.00362 -0.00040 -0.00727 -0.00774 2.08563 A2 2.10919 0.00031 0.00018 -0.00433 -0.00411 2.10508 A3 2.08063 0.00331 0.00021 0.01160 0.01185 2.09248 A4 2.11840 -0.00097 0.00077 -0.00571 -0.00500 2.11341 A5 2.09721 -0.00051 -0.00065 -0.00275 -0.00337 2.09383 A6 2.06757 0.00149 -0.00012 0.00847 0.00837 2.07594 A7 2.07224 0.00579 -0.00032 0.01491 0.01470 2.08694 A8 2.06537 -0.01474 -0.00301 -0.04304 -0.04586 2.01951 A9 2.14543 0.00896 0.00334 0.02821 0.03123 2.17667 A10 2.06472 0.00318 -0.00081 0.01314 0.01251 2.07723 A11 2.15918 0.01225 0.00415 0.02302 0.02672 2.18590 A12 2.05915 -0.01543 -0.00334 -0.03611 -0.03918 2.01997 A13 2.12252 -0.00038 0.00104 -0.00527 -0.00432 2.11820 A14 2.06343 0.00141 -0.00037 0.00926 0.00893 2.07235 A15 2.09724 -0.00102 -0.00066 -0.00399 -0.00461 2.09263 A16 2.09511 -0.00400 -0.00028 -0.00979 -0.01016 2.08495 A17 2.07976 0.00347 0.00014 0.01268 0.01286 2.09262 A18 2.10832 0.00053 0.00014 -0.00289 -0.00271 2.10561 A19 1.87207 0.00060 -0.00144 -0.00999 -0.01150 1.86057 A20 2.04535 -0.00552 -0.00295 -0.00396 -0.00673 2.03862 A21 1.83904 0.00240 0.00008 0.00529 0.00544 1.84447 A22 1.94356 0.00243 0.00388 0.00903 0.01274 1.95630 A23 1.80978 -0.00164 -0.00347 -0.01336 -0.01695 1.79283 A24 1.93653 0.00208 0.00353 0.01110 0.01460 1.95113 A25 1.94740 -0.00115 0.00248 0.00643 0.00793 1.95533 A26 1.98287 0.00572 -0.00633 -0.01842 -0.02503 1.95784 A27 1.91960 0.00092 0.00429 0.02407 0.02819 1.94779 A28 1.88425 -0.00499 0.00085 -0.02373 -0.02290 1.86135 A29 1.84803 0.00447 -0.00148 0.03649 0.03421 1.88224 A30 1.87537 -0.00525 0.00041 -0.02257 -0.02186 1.85351 A31 2.27881 0.00465 0.00936 0.04335 0.05306 2.33186 A32 1.95385 -0.02602 -0.00754 -0.07170 -0.07879 1.87506 A33 2.04459 -0.01523 -0.00124 -0.07285 -0.07434 1.97025 A34 2.28470 0.04125 0.00878 0.14443 0.15290 2.43760 D1 0.00024 0.00002 0.00002 0.00038 0.00041 0.00065 D2 3.14131 -0.00004 -0.00002 -0.00001 0.00003 3.14134 D3 -3.14145 0.00002 0.00001 0.00002 0.00003 -3.14142 D4 -0.00037 -0.00004 -0.00003 -0.00037 -0.00035 -0.00073 D5 -0.00057 -0.00004 -0.00003 -0.00113 -0.00117 -0.00174 D6 3.14111 -0.00003 -0.00003 -0.00056 -0.00058 3.14054 D7 3.14111 -0.00003 -0.00002 -0.00078 -0.00079 3.14032 D8 -0.00039 -0.00003 -0.00002 -0.00020 -0.00019 -0.00059 D9 0.00042 0.00001 0.00001 0.00070 0.00073 0.00114 D10 -3.12395 -0.00038 -0.00019 -0.00499 -0.00503 -3.12898 D11 -3.14067 0.00007 0.00005 0.00108 0.00110 -3.13956 D12 0.01815 -0.00032 -0.00016 -0.00461 -0.00465 0.01350 D13 -0.00073 -0.00002 -0.00003 -0.00100 -0.00107 -0.00180 D14 3.12321 0.00003 0.00012 0.00196 0.00202 3.12523 D15 3.12280 0.00014 0.00011 0.00421 0.00442 3.12722 D16 -0.03644 0.00019 0.00026 0.00718 0.00751 -0.02893 D17 0.95754 0.00002 -0.00205 -0.00511 -0.00722 0.95032 D18 -3.12579 -0.00034 -0.00028 -0.00447 -0.00489 -3.13068 D19 -0.96281 0.00058 0.00246 0.01167 0.01410 -0.94872 D20 -2.16606 -0.00034 -0.00222 -0.01086 -0.01308 -2.17914 D21 0.03379 -0.00070 -0.00044 -0.01023 -0.01075 0.02304 D22 2.19677 0.00023 0.00229 0.00591 0.00824 2.20501 D23 0.00042 0.00000 0.00003 0.00026 0.00029 0.00071 D24 -3.14024 0.00006 0.00006 0.00060 0.00063 -3.13961 D25 -3.12455 -0.00032 -0.00020 -0.00311 -0.00313 -3.12768 D26 0.01798 -0.00026 -0.00017 -0.00276 -0.00279 0.01518 D27 -2.10345 0.00280 0.00111 0.03365 0.03529 -2.06817 D28 0.03155 -0.00041 -0.00054 -0.00647 -0.00683 0.02472 D29 2.13430 -0.00260 -0.00101 -0.03064 -0.03198 2.10232 D30 1.02054 0.00303 0.00129 0.03707 0.03875 1.05929 D31 -3.12764 -0.00018 -0.00037 -0.00305 -0.00337 -3.13100 D32 -1.02488 -0.00238 -0.00083 -0.02722 -0.02852 -1.05340 D33 0.00023 0.00003 0.00000 0.00082 0.00084 0.00107 D34 -3.14145 0.00002 0.00001 0.00023 0.00024 -3.14121 D35 3.14087 -0.00003 -0.00003 0.00047 0.00050 3.14137 D36 -0.00081 -0.00003 -0.00003 -0.00011 -0.00010 -0.00091 D37 -0.02765 0.00121 0.00077 0.01219 0.01254 -0.01511 D38 3.10576 0.00007 0.00036 -0.00034 0.00089 3.10665 D39 2.13644 -0.00031 -0.00012 0.00305 0.00223 2.13867 D40 -1.01334 -0.00146 -0.00054 -0.00949 -0.00942 -1.02276 D41 -2.14038 0.00041 -0.00012 -0.00119 -0.00189 -2.14227 D42 0.99303 -0.00073 -0.00054 -0.01373 -0.01354 0.97949 D43 -0.03090 0.00073 0.00063 0.00857 0.00971 -0.02119 D44 2.13865 -0.00054 0.00003 -0.01364 -0.01301 2.12564 D45 -2.15841 -0.00038 -0.00106 0.00595 0.00502 -2.15339 D46 0.03018 -0.00131 -0.00068 -0.01188 -0.01278 0.01739 D47 -3.10178 0.00045 -0.00017 0.00444 0.00582 -3.09597 Item Value Threshold Converged? Maximum Force 0.072473 0.000450 NO RMS Force 0.013716 0.000300 NO Maximum Displacement 0.183858 0.001800 NO RMS Displacement 0.041418 0.001200 NO Predicted change in Energy=-2.078653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458456 -0.059340 -0.000107 2 6 0 -0.065903 -0.028662 -0.001072 3 6 0 0.628441 1.182390 -0.001514 4 6 0 -0.085108 2.388952 0.000415 5 6 0 -1.481363 2.350366 0.000543 6 6 0 -2.173160 1.141489 -0.000358 7 1 0 2.432326 0.418268 -0.919543 8 1 0 -1.991909 -1.008002 0.000392 9 1 0 0.498386 -0.959321 -0.000648 10 6 0 2.162421 1.072005 -0.020054 11 6 0 0.538847 3.780222 0.020576 12 1 0 -2.031354 3.290803 0.000149 13 1 0 -3.261374 1.125126 -0.000606 14 1 0 0.249948 4.353303 0.927002 15 8 0 2.009417 3.729712 0.004671 16 16 0 3.052149 2.556824 -0.004182 17 8 0 4.487783 2.353807 0.023433 18 1 0 0.238431 4.377839 -0.871711 19 1 0 2.436256 0.401174 0.871501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.428381 1.395980 0.000000 4 C 2.807174 2.417691 1.401766 0.000000 5 C 2.409815 2.768267 2.411523 1.396788 0.000000 6 C 1.397423 2.410349 2.801899 2.432309 1.392827 7 H 4.026371 2.698979 2.163484 3.326769 4.460552 8 H 1.088361 2.160696 3.415267 3.895534 3.396953 9 H 2.153880 1.088370 2.145657 3.398735 3.856610 10 C 3.793560 2.485409 1.538059 2.605026 3.861580 11 C 4.328035 3.856655 2.599470 1.524912 2.475104 12 H 3.398775 3.857699 3.394100 2.145042 1.089454 13 H 2.157190 3.397390 3.890236 3.418468 2.160938 14 H 4.821784 4.490290 3.325671 2.197613 2.804910 15 O 5.136446 4.293292 2.897582 2.486903 3.753419 16 S 5.214393 4.050555 2.786295 3.141748 4.538213 17 O 6.417289 5.139340 4.033282 4.573084 5.969191 18 H 4.829874 4.501987 3.334703 2.195667 2.798065 19 H 4.017531 2.684575 2.154217 3.326759 4.461575 6 7 8 9 10 6 C 0.000000 7 H 4.751679 0.000000 8 H 2.157119 4.738605 0.000000 9 H 3.398611 2.546026 2.490770 0.000000 10 C 4.336183 1.144247 4.645998 2.625962 0.000000 11 C 3.783957 3.971375 5.415922 4.739763 3.157861 12 H 2.153987 5.387182 4.298985 4.946022 4.744599 13 H 1.088337 5.810534 2.482292 4.298920 5.424090 14 H 4.128826 4.863847 5.884566 5.398726 3.914255 15 O 4.918625 3.463911 6.201335 4.926487 2.662222 16 S 5.413598 2.407382 6.176611 4.345687 1.731056 17 O 6.770409 2.976645 7.299910 5.185816 2.655600 18 H 4.129042 4.526993 5.894256 5.414020 3.918623 19 H 4.749201 1.791130 4.727922 2.523278 1.148855 11 12 13 14 15 11 C 0.000000 12 H 2.616463 0.000000 13 H 4.635910 2.490604 0.000000 14 H 1.110628 2.681847 4.859112 0.000000 15 O 1.471523 4.064540 5.879212 2.082137 0.000000 16 S 2.795354 5.136219 6.473820 3.456411 1.569406 17 O 4.198662 6.586171 7.845997 4.772177 2.834742 18 H 1.115156 2.663402 4.856707 1.798917 2.079545 19 H 3.967644 5.391544 5.809273 4.516896 3.465941 16 17 18 19 16 S 0.000000 17 O 1.450180 0.000000 18 H 3.462039 4.791136 0.000000 19 H 2.406859 2.956477 4.866527 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 2.979883 -1.110113 -0.006345 2 6 0 1.653252 -1.534608 -0.005678 3 6 0 0.602372 -0.615706 -0.000069 4 6 0 0.884096 0.757452 0.003587 5 6 0 2.216804 1.175673 0.003723 6 6 0 3.264569 0.257992 -0.000534 7 1 0 -0.853279 -1.929569 0.913993 8 1 0 3.793193 -1.833326 -0.010895 9 1 0 1.422799 -2.598290 -0.010414 10 6 0 -0.812018 -1.219707 0.017502 11 6 0 -0.158945 1.869757 -0.010583 12 1 0 2.430554 2.243942 0.008469 13 1 0 4.298790 0.596906 -0.000019 14 1 0 -0.073467 2.509577 -0.914364 15 8 0 -1.532882 1.343029 0.004639 16 16 0 -2.136804 -0.105523 0.007953 17 8 0 -3.428096 -0.764879 -0.021011 18 1 0 -0.068494 2.528784 0.884444 19 1 0 -0.853493 -1.939302 -0.877111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4127861 0.6606484 0.5221372 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 337.3339894744 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000283 -0.000002 0.004133 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.246379623704E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9993 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 -0.002135265 -0.001003486 0.000078876 2 6 -0.001965971 -0.008787056 0.000080063 3 6 0.033770491 0.008589651 -0.002007438 4 6 0.013205613 0.016778427 0.001626706 5 6 -0.007390414 0.003239609 -0.000137624 6 6 -0.002273853 -0.001394225 -0.000056598 7 1 -0.000500482 0.010658630 0.011743434 8 1 0.000614969 -0.000525338 0.000012921 9 1 -0.001127218 -0.002066322 -0.000081236 10 6 -0.046241320 -0.057624188 0.003508181 11 6 0.012426166 -0.010463092 -0.002705416 12 1 -0.002136416 0.000048503 0.000070788 13 1 -0.000025451 0.000783986 -0.000020047 14 1 0.003931000 -0.004074397 -0.002324016 15 8 -0.042279746 0.000360058 0.001084312 16 16 0.058739403 0.052998567 -0.002366335 17 8 -0.020944440 -0.014015864 0.000760823 18 1 0.004379552 -0.004585231 0.003693272 19 1 -0.000046617 0.011081766 -0.012960665 ------------------------------------------------------------------- Cartesian Forces: Max 0.058739403 RMS 0.017225345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041014103 RMS 0.007725371 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.85D-02 DEPred=-2.08D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4834D-01 Trust test= 1.37D+00 RLast= 3.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01802 0.01814 0.01822 0.02010 0.02021 Eigenvalues --- 0.02126 0.02156 0.02201 0.02286 0.02419 Eigenvalues --- 0.04192 0.05558 0.05737 0.06729 0.07767 Eigenvalues --- 0.08526 0.11632 0.12245 0.12472 0.12811 Eigenvalues --- 0.14301 0.16000 0.16000 0.16010 0.16363 Eigenvalues --- 0.22000 0.22543 0.23557 0.24290 0.24593 Eigenvalues --- 0.25066 0.33649 0.33664 0.33682 0.33686 Eigenvalues --- 0.36976 0.37230 0.37230 0.37420 0.39681 Eigenvalues --- 0.39910 0.40315 0.40619 0.42337 0.47832 Eigenvalues --- 0.48414 0.48462 0.53609 0.57555 0.87496 Eigenvalues --- 1.13438 RFO step: Lambda=-1.43972108D-02 EMin= 1.80222088D-02 Quartic linear search produced a step of 0.82807. Iteration 1 RMS(Cart)= 0.03871556 RMS(Int)= 0.00507690 Iteration 2 RMS(Cart)= 0.00584226 RMS(Int)= 0.00164854 Iteration 3 RMS(Cart)= 0.00007511 RMS(Int)= 0.00164715 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00164715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00276 0.00743 0.00875 0.01622 2.64840 R2 2.64075 0.00221 -0.00561 0.00914 0.00361 2.64436 R3 2.05670 0.00016 -0.00344 0.00106 -0.00238 2.05433 R4 2.63802 0.01207 -0.03007 0.06745 0.03734 2.67536 R5 2.05672 0.00118 -0.00306 0.00599 0.00293 2.05965 R6 2.64895 0.00329 -0.05792 0.04776 -0.01080 2.63816 R7 2.90651 -0.02572 -0.06704 -0.02946 -0.09680 2.80971 R8 2.63955 0.01055 -0.02544 0.05679 0.03132 2.67087 R9 2.88167 -0.01566 -0.05244 -0.01376 -0.06658 2.81509 R10 2.63206 0.00264 0.00672 0.00777 0.01453 2.64659 R11 2.05877 0.00112 -0.00223 0.00528 0.00305 2.06182 R12 2.05666 0.00001 -0.00351 0.00039 -0.00312 2.05353 R13 2.16231 -0.01544 -0.03235 -0.03256 -0.06492 2.09740 R14 3.27122 0.04101 0.10489 0.05810 0.16329 3.43451 R15 2.17102 -0.01654 -0.03249 -0.03665 -0.06914 2.10188 R16 2.09878 -0.00502 -0.01627 -0.00297 -0.01924 2.07954 R17 2.78078 -0.02558 -0.04213 -0.04116 -0.08302 2.69776 R18 2.10734 -0.00659 -0.01763 -0.00836 -0.02598 2.08136 R19 2.96575 0.00840 0.04476 0.01581 0.06111 3.02686 R20 2.74044 -0.01876 -0.02964 -0.02169 -0.05133 2.68911 A1 2.08563 0.00127 -0.00641 0.01109 0.00461 2.09024 A2 2.10508 -0.00145 -0.00340 -0.00898 -0.01235 2.09273 A3 2.09248 0.00018 0.00981 -0.00211 0.00773 2.10021 A4 2.11341 -0.00021 -0.00414 0.00222 -0.00211 2.11130 A5 2.09383 -0.00199 -0.00279 -0.01961 -0.02231 2.07152 A6 2.07594 0.00220 0.00693 0.01739 0.02442 2.10036 A7 2.08694 -0.00160 0.01217 -0.01917 -0.00677 2.08017 A8 2.01951 0.00038 -0.03797 0.02434 -0.01294 2.00657 A9 2.17667 0.00123 0.02586 -0.00514 0.01977 2.19643 A10 2.07723 -0.00025 0.01036 -0.00088 0.00976 2.08699 A11 2.18590 0.00130 0.02212 -0.02088 0.00024 2.18614 A12 2.01997 -0.00105 -0.03244 0.02177 -0.00995 2.01002 A13 2.11820 -0.00022 -0.00358 -0.00191 -0.00566 2.11254 A14 2.07235 0.00198 0.00739 0.01637 0.02385 2.09621 A15 2.09263 -0.00176 -0.00382 -0.01446 -0.01819 2.07444 A16 2.08495 0.00102 -0.00841 0.00865 0.00018 2.08513 A17 2.09262 0.00030 0.01065 -0.00089 0.00979 2.10241 A18 2.10561 -0.00131 -0.00224 -0.00775 -0.00997 2.09564 A19 1.86057 0.00300 -0.00953 0.03416 0.02314 1.88371 A20 2.03862 -0.00093 -0.00558 0.01744 0.01184 2.05046 A21 1.84447 0.00379 0.00450 0.03777 0.04393 1.88840 A22 1.95630 -0.00289 0.01055 -0.05050 -0.03957 1.91673 A23 1.79283 0.00027 -0.01404 0.01266 -0.00300 1.78984 A24 1.95113 -0.00262 0.01209 -0.04553 -0.03470 1.91643 A25 1.95533 -0.00167 0.00657 -0.00355 0.00123 1.95656 A26 1.95784 0.00757 -0.02073 0.02684 0.00574 1.96357 A27 1.94779 -0.00084 0.02334 -0.00351 0.02032 1.96811 A28 1.86135 -0.00401 -0.01896 -0.01315 -0.03232 1.82903 A29 1.88224 0.00261 0.02832 0.00568 0.03276 1.91500 A30 1.85351 -0.00401 -0.01810 -0.01375 -0.03146 1.82205 A31 2.33186 0.00315 0.04393 0.01254 0.05736 2.38922 A32 1.87506 -0.01230 -0.06524 -0.03063 -0.09467 1.78039 A33 1.97025 -0.01687 -0.06156 -0.08881 -0.15042 1.81984 A34 2.43760 0.02913 0.12661 0.11891 0.24379 2.68139 D1 0.00065 -0.00001 0.00034 -0.00089 -0.00039 0.00026 D2 3.14134 0.00001 0.00003 0.00030 0.00045 -3.14139 D3 -3.14142 -0.00001 0.00002 -0.00054 -0.00041 3.14135 D4 -0.00073 0.00001 -0.00029 0.00066 0.00043 -0.00030 D5 -0.00174 -0.00003 -0.00097 0.00033 -0.00058 -0.00232 D6 3.14054 -0.00001 -0.00048 0.00021 -0.00030 3.14023 D7 3.14032 -0.00002 -0.00066 -0.00002 -0.00055 3.13977 D8 -0.00059 -0.00001 -0.00016 -0.00015 -0.00027 -0.00086 D9 0.00114 0.00005 0.00060 0.00150 0.00177 0.00291 D10 -3.12898 -0.00015 -0.00417 -0.00133 -0.00503 -3.13401 D11 -3.13956 0.00004 0.00091 0.00034 0.00094 -3.13862 D12 0.01350 -0.00016 -0.00385 -0.00249 -0.00586 0.00764 D13 -0.00180 -0.00006 -0.00089 -0.00155 -0.00215 -0.00396 D14 3.12523 0.00003 0.00167 0.00004 0.00220 3.12743 D15 3.12722 0.00015 0.00366 0.00175 0.00519 3.13242 D16 -0.02893 0.00024 0.00622 0.00334 0.00954 -0.01938 D17 0.95032 0.00165 -0.00598 0.02037 0.01532 0.96564 D18 -3.13068 -0.00038 -0.00405 -0.00569 -0.00955 -3.14023 D19 -0.94872 -0.00140 0.01167 -0.02288 -0.01056 -0.95927 D20 -2.17914 0.00146 -0.01083 0.01746 0.00822 -2.17092 D21 0.02304 -0.00057 -0.00890 -0.00859 -0.01665 0.00639 D22 2.20501 -0.00159 0.00682 -0.02578 -0.01766 2.18735 D23 0.00071 0.00003 0.00024 0.00106 0.00123 0.00193 D24 -3.13961 0.00001 0.00052 -0.00007 0.00041 -3.13920 D25 -3.12768 -0.00007 -0.00259 -0.00005 -0.00276 -3.13045 D26 0.01518 -0.00009 -0.00231 -0.00117 -0.00358 0.01160 D27 -2.06817 0.00087 0.02922 0.00100 0.03085 -2.03731 D28 0.02472 -0.00016 -0.00565 0.00040 -0.00578 0.01894 D29 2.10232 -0.00071 -0.02648 -0.00132 -0.02816 2.07416 D30 1.05929 0.00097 0.03209 0.00239 0.03517 1.09447 D31 -3.13100 -0.00006 -0.00279 0.00179 -0.00146 -3.13247 D32 -1.05340 -0.00062 -0.02362 0.00007 -0.02384 -1.07724 D33 0.00107 0.00002 0.00069 -0.00044 0.00017 0.00125 D34 -3.14121 0.00000 0.00020 -0.00031 -0.00009 -3.14130 D35 3.14137 0.00004 0.00042 0.00072 0.00101 -3.14080 D36 -0.00091 0.00002 -0.00008 0.00085 0.00075 -0.00016 D37 -0.01511 0.00077 0.01039 0.00996 0.01842 0.00331 D38 3.10665 -0.00007 0.00074 -0.00824 -0.00005 3.10661 D39 2.13867 0.00165 0.00185 0.02759 0.02540 2.16407 D40 -1.02276 0.00081 -0.00780 0.00939 0.00693 -1.01583 D41 -2.14227 -0.00148 -0.00156 -0.01700 -0.02136 -2.16363 D42 0.97949 -0.00232 -0.01121 -0.03519 -0.03982 0.93966 D43 -0.02119 0.00047 0.00804 0.00288 0.01312 -0.00807 D44 2.12564 0.00037 -0.01077 0.00619 -0.00350 2.12214 D45 -2.15339 -0.00036 0.00416 0.00026 0.00557 -2.14783 D46 0.01739 -0.00089 -0.01059 -0.00851 -0.01935 -0.00196 D47 -3.09597 0.00148 0.00482 0.02241 0.03607 -3.05990 Item Value Threshold Converged? Maximum Force 0.041014 0.000450 NO RMS Force 0.007725 0.000300 NO Maximum Displacement 0.306087 0.001800 NO RMS Displacement 0.042728 0.001200 NO Predicted change in Energy=-1.633407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447025 -0.058453 -0.000551 2 6 0 -0.045965 -0.024419 -0.001448 3 6 0 0.652830 1.206840 -0.002721 4 6 0 -0.071154 2.400490 0.000469 5 6 0 -1.483921 2.359493 0.000036 6 6 0 -2.170951 1.139072 -0.001225 7 1 0 2.420815 0.463790 -0.886251 8 1 0 -1.965964 -1.013698 0.000194 9 1 0 0.500330 -0.967543 -0.001092 10 6 0 2.134816 1.087383 -0.013782 11 6 0 0.522933 3.766483 0.016857 12 1 0 -2.058316 3.287122 0.000255 13 1 0 -3.257555 1.125904 -0.001817 14 1 0 0.259392 4.321707 0.929685 15 8 0 1.950256 3.741767 0.004462 16 16 0 3.100401 2.627129 -0.013834 17 8 0 4.454710 2.191832 0.022858 18 1 0 0.251620 4.359898 -0.870468 19 1 0 2.438529 0.452159 0.847257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401473 0.000000 3 C 2.451603 1.415738 0.000000 4 C 2.817698 2.425040 1.396053 0.000000 5 C 2.418227 2.784017 2.427822 1.413361 0.000000 6 C 1.399334 2.422659 2.824594 2.449556 1.400514 7 H 4.002172 2.665751 2.111521 3.278260 4.430141 8 H 1.087103 2.159878 3.433494 3.904739 3.407460 9 H 2.149101 1.089918 2.179724 3.416173 3.873812 10 C 3.760678 2.447869 1.486834 2.567247 3.835846 11 C 4.302461 3.833395 2.563012 1.489679 2.450993 12 H 3.400963 3.875031 3.417293 2.175989 1.091067 13 H 2.163497 3.411385 3.911222 3.431869 2.160445 14 H 4.791973 4.455229 3.275145 2.159579 2.784542 15 O 5.097373 4.262521 2.847669 2.425930 3.701928 16 S 5.281251 4.114667 2.829832 3.179675 4.592149 17 O 6.316233 5.016815 3.927487 4.530727 5.941040 18 H 4.812896 4.479507 3.294803 2.168408 2.787741 19 H 4.009618 2.668359 2.116773 3.288093 4.443120 6 7 8 9 10 6 C 0.000000 7 H 4.724785 0.000000 8 H 2.162508 4.713023 0.000000 9 H 3.401995 2.553523 2.466727 0.000000 10 C 4.306096 1.109894 4.607726 2.625724 0.000000 11 C 3.763061 3.914760 5.389343 4.734113 3.126769 12 H 2.151002 5.368400 4.301811 4.964760 4.735125 13 H 1.086683 5.784851 2.499221 4.301653 5.392522 14 H 4.111245 4.780471 5.855145 5.375924 3.855931 15 O 4.874259 3.429275 6.160458 4.927465 2.660855 16 S 5.477375 2.429606 6.238901 4.436462 1.817463 17 O 6.708820 2.819457 7.176419 5.061555 2.569641 18 H 4.122882 4.459295 5.878032 5.403637 3.871652 19 H 4.736991 1.733637 4.718667 2.547913 1.112268 11 12 13 14 15 11 C 0.000000 12 H 2.625435 0.000000 13 H 4.611409 2.471647 0.000000 14 H 1.100447 2.702958 4.842497 0.000000 15 O 1.427591 4.034275 5.827870 2.012806 0.000000 16 S 2.818229 5.200784 6.532796 3.439936 1.601745 17 O 4.235379 6.604520 7.785617 4.791596 2.945323 18 H 1.101407 2.691619 4.850523 1.800575 2.008221 19 H 3.917119 5.382941 5.798295 4.441716 3.430778 16 17 18 19 16 S 0.000000 17 O 1.423018 0.000000 18 H 3.442654 4.812951 0.000000 19 H 2.431059 2.787666 4.796204 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 2.963253 -1.137858 -0.004321 2 6 0 1.624252 -1.551623 -0.004215 3 6 0 0.569843 -0.606893 0.000538 4 6 0 0.876162 0.755139 0.001621 5 6 0 2.228479 1.166025 0.002829 6 6 0 3.268286 0.227816 0.000637 7 1 0 -0.869251 -1.876970 0.880558 8 1 0 3.759295 -1.878194 -0.007782 9 1 0 1.406620 -2.619586 -0.007930 10 6 0 -0.797008 -1.191959 0.010268 11 6 0 -0.121886 1.860983 -0.010790 12 1 0 2.477681 2.228247 0.005938 13 1 0 4.302549 0.561250 0.001884 14 1 0 -0.049184 2.474163 -0.921673 15 8 0 -1.467077 1.383126 0.000610 16 16 0 -2.202533 -0.039721 0.014613 17 8 0 -3.347820 -0.883393 -0.024337 18 1 0 -0.053240 2.507028 0.878597 19 1 0 -0.883047 -1.888038 -0.852989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3729595 0.6652136 0.5229710 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 337.9958169140 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000441 0.000053 0.002912 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.413569509918E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 0.9988 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 0.009285734 0.001368054 -0.000012191 2 6 -0.011448174 0.001587528 -0.000015414 3 6 0.000078623 -0.007682724 -0.000147455 4 6 -0.015796743 -0.000662618 0.000148890 5 6 -0.002543594 -0.008571765 -0.000145550 6 6 0.005225439 0.006772562 0.000019249 7 1 0.004203330 0.002175895 -0.001644350 8 1 -0.000273009 -0.000289076 0.000012464 9 1 0.000345570 0.001486763 -0.000029507 10 6 -0.011163237 -0.015219298 0.001341588 11 6 0.010771603 -0.002115460 0.000359155 12 1 0.001481346 -0.000559503 0.000034997 13 1 -0.000267190 -0.000141960 -0.000010820 14 1 -0.002373917 0.002228241 0.003138073 15 8 0.007150235 -0.003213517 -0.000050278 16 16 -0.000195811 0.027163892 -0.002575526 17 8 0.004559317 -0.008459786 0.001534104 18 1 -0.002546646 0.001510409 -0.002677623 19 1 0.003507124 0.002622363 0.000720193 ------------------------------------------------------------------- Cartesian Forces: Max 0.027163892 RMS 0.006140936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014287180 RMS 0.003177355 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.67D-02 DEPred=-1.63D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.4270D+00 1.2839D+00 Trust test= 1.02D+00 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01802 0.01814 0.01822 0.02009 0.02017 Eigenvalues --- 0.02118 0.02151 0.02200 0.02284 0.02410 Eigenvalues --- 0.04139 0.05389 0.05655 0.06685 0.07806 Eigenvalues --- 0.08412 0.09996 0.12320 0.12461 0.12901 Eigenvalues --- 0.14403 0.16000 0.16000 0.16018 0.16137 Eigenvalues --- 0.22000 0.22542 0.23689 0.24200 0.24571 Eigenvalues --- 0.24995 0.33651 0.33678 0.33683 0.33686 Eigenvalues --- 0.36961 0.37230 0.37230 0.37893 0.39769 Eigenvalues --- 0.40140 0.40593 0.42155 0.43417 0.47599 Eigenvalues --- 0.48449 0.51212 0.53384 0.56803 0.88492 Eigenvalues --- 1.13118 RFO step: Lambda=-3.42009919D-03 EMin= 1.80220558D-02 Quartic linear search produced a step of 0.11877. Iteration 1 RMS(Cart)= 0.01993577 RMS(Int)= 0.00113178 Iteration 2 RMS(Cart)= 0.00079363 RMS(Int)= 0.00064808 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00064807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64840 -0.00924 0.00193 -0.01943 -0.01750 2.63090 R2 2.64436 -0.00048 0.00043 -0.00316 -0.00271 2.64165 R3 2.05433 0.00038 -0.00028 0.00070 0.00041 2.05474 R4 2.67536 -0.00231 0.00443 -0.01062 -0.00620 2.66916 R5 2.05965 -0.00111 0.00035 -0.00424 -0.00390 2.05575 R6 2.63816 0.00340 -0.00128 0.00212 0.00077 2.63892 R7 2.80971 0.00423 -0.01150 0.00733 -0.00425 2.80546 R8 2.67087 -0.00362 0.00372 -0.01346 -0.00974 2.66112 R9 2.81509 0.00853 -0.00791 0.01694 0.00904 2.82413 R10 2.64659 -0.00848 0.00173 -0.01803 -0.01629 2.63030 R11 2.06182 -0.00126 0.00036 -0.00458 -0.00422 2.05760 R12 2.05353 0.00027 -0.00037 0.00032 -0.00005 2.05348 R13 2.09740 0.00115 -0.00771 0.00078 -0.00693 2.09047 R14 3.43451 0.01429 0.01939 0.03387 0.05323 3.48774 R15 2.10188 0.00002 -0.00821 -0.00248 -0.01070 2.09119 R16 2.07954 0.00430 -0.00229 0.01124 0.00895 2.08850 R17 2.69776 0.00364 -0.00986 0.00382 -0.00596 2.69180 R18 2.08136 0.00360 -0.00309 0.00913 0.00604 2.08740 R19 3.02686 -0.00716 0.00726 0.00191 0.00924 3.03610 R20 2.68911 0.00697 -0.00610 0.00497 -0.00113 2.68798 A1 2.09024 0.00086 0.00055 0.00087 0.00142 2.09167 A2 2.09273 -0.00033 -0.00147 -0.00049 -0.00196 2.09078 A3 2.10021 -0.00054 0.00092 -0.00038 0.00053 2.10074 A4 2.11130 0.00076 -0.00025 0.00359 0.00330 2.11460 A5 2.07152 0.00069 -0.00265 0.00539 0.00275 2.07428 A6 2.10036 -0.00146 0.00290 -0.00897 -0.00605 2.09431 A7 2.08017 -0.00210 -0.00080 -0.00668 -0.00744 2.07273 A8 2.00657 0.00496 -0.00154 0.01319 0.01181 2.01839 A9 2.19643 -0.00286 0.00235 -0.00650 -0.00437 2.19207 A10 2.08699 -0.00045 0.00116 0.00228 0.00344 2.09043 A11 2.18614 -0.00369 0.00003 -0.01524 -0.01532 2.17082 A12 2.01002 0.00414 -0.00118 0.01299 0.01190 2.02192 A13 2.11254 0.00016 -0.00067 0.00008 -0.00062 2.11191 A14 2.09621 -0.00107 0.00283 -0.00648 -0.00363 2.09258 A15 2.07444 0.00092 -0.00216 0.00640 0.00425 2.07870 A16 2.08513 0.00077 0.00002 -0.00013 -0.00011 2.08502 A17 2.10241 -0.00053 0.00116 -0.00016 0.00100 2.10342 A18 2.09564 -0.00024 -0.00118 0.00029 -0.00090 2.09474 A19 1.88371 0.00275 0.00275 0.02482 0.02696 1.91067 A20 2.05046 0.00244 0.00141 0.01542 0.01681 2.06727 A21 1.88840 0.00244 0.00522 0.02261 0.02862 1.91702 A22 1.91673 -0.00460 -0.00470 -0.03935 -0.04394 1.87278 A23 1.78984 0.00112 -0.00036 0.01276 0.01069 1.80052 A24 1.91643 -0.00415 -0.00412 -0.03508 -0.03993 1.87650 A25 1.95656 -0.00199 0.00015 -0.01032 -0.01058 1.94599 A26 1.96357 0.00647 0.00068 0.02608 0.02680 1.99037 A27 1.96811 -0.00263 0.00241 -0.01583 -0.01333 1.95478 A28 1.82903 -0.00105 -0.00384 0.00454 0.00057 1.82960 A29 1.91500 0.00024 0.00389 -0.00731 -0.00366 1.91134 A30 1.82205 -0.00082 -0.00374 0.00517 0.00164 1.82369 A31 2.38922 -0.00209 0.00681 -0.00990 -0.00301 2.38621 A32 1.78039 -0.00027 -0.01124 -0.00985 -0.02090 1.75949 A33 1.81984 -0.00868 -0.01787 -0.04509 -0.06263 1.75721 A34 2.68139 0.00892 0.02896 0.05395 0.08224 2.76363 D1 0.00026 0.00000 -0.00005 0.00008 0.00011 0.00037 D2 -3.14139 0.00000 0.00005 0.00041 0.00050 -3.14089 D3 3.14135 0.00001 -0.00005 0.00005 0.00005 3.14140 D4 -0.00030 0.00001 0.00005 0.00037 0.00044 0.00014 D5 -0.00232 0.00000 -0.00007 -0.00019 -0.00022 -0.00254 D6 3.14023 -0.00001 -0.00004 -0.00036 -0.00042 3.13981 D7 3.13977 0.00000 -0.00007 -0.00016 -0.00016 3.13962 D8 -0.00086 -0.00001 -0.00003 -0.00032 -0.00036 -0.00122 D9 0.00291 -0.00001 0.00021 0.00061 0.00066 0.00357 D10 -3.13401 -0.00003 -0.00060 -0.00103 -0.00148 -3.13549 D11 -3.13862 -0.00001 0.00011 0.00028 0.00026 -3.13836 D12 0.00764 -0.00003 -0.00070 -0.00136 -0.00187 0.00577 D13 -0.00396 0.00001 -0.00026 -0.00121 -0.00133 -0.00529 D14 3.12743 0.00011 0.00026 0.00221 0.00274 3.13017 D15 3.13242 0.00004 0.00062 0.00068 0.00107 3.13349 D16 -0.01938 0.00015 0.00113 0.00410 0.00515 -0.01424 D17 0.96564 0.00192 0.00182 0.01649 0.01887 0.98451 D18 -3.14023 -0.00012 -0.00113 -0.00397 -0.00488 3.13807 D19 -0.95927 -0.00180 -0.00125 -0.02042 -0.02148 -0.98076 D20 -2.17092 0.00190 0.00098 0.01472 0.01658 -2.15434 D21 0.00639 -0.00013 -0.00198 -0.00574 -0.00718 -0.00078 D22 2.18735 -0.00181 -0.00210 -0.02218 -0.02378 2.16357 D23 0.00193 0.00000 0.00015 0.00114 0.00127 0.00321 D24 -3.13920 0.00000 0.00005 0.00048 0.00055 -3.13865 D25 -3.13045 -0.00005 -0.00033 -0.00179 -0.00231 -3.13276 D26 0.01160 -0.00006 -0.00043 -0.00245 -0.00303 0.00857 D27 -2.03731 -0.00167 0.00366 -0.01727 -0.01358 -2.05089 D28 0.01894 0.00002 -0.00069 -0.00084 -0.00195 0.01698 D29 2.07416 0.00163 -0.00334 0.01295 0.00940 2.08356 D30 1.09447 -0.00159 0.00418 -0.01403 -0.00969 1.08478 D31 -3.13247 0.00009 -0.00017 0.00240 0.00194 -3.13053 D32 -1.07724 0.00171 -0.00283 0.01619 0.01329 -1.06395 D33 0.00125 -0.00001 0.00002 -0.00043 -0.00047 0.00077 D34 -3.14130 0.00000 -0.00001 -0.00026 -0.00027 -3.14157 D35 -3.14080 0.00000 0.00012 0.00022 0.00024 -3.14056 D36 -0.00016 0.00001 0.00009 0.00039 0.00044 0.00028 D37 0.00331 0.00012 0.00219 0.00447 0.00607 0.00938 D38 3.10661 -0.00001 -0.00001 -0.00529 -0.00229 3.10432 D39 2.16407 0.00182 0.00302 0.01645 0.01760 2.18167 D40 -1.01583 0.00169 0.00082 0.00669 0.00924 -1.00658 D41 -2.16363 -0.00153 -0.00254 -0.00815 -0.01122 -2.17484 D42 0.93966 -0.00166 -0.00473 -0.01791 -0.01957 0.92009 D43 -0.00807 -0.00002 0.00156 0.00071 0.00282 -0.00524 D44 2.12214 0.00055 -0.00042 0.00594 0.00575 2.12789 D45 -2.14783 0.00005 0.00066 0.00181 0.00260 -2.14523 D46 -0.00196 -0.00006 -0.00230 -0.00253 -0.00474 -0.00670 D47 -3.05990 0.00192 0.00428 0.02892 0.03613 -3.02376 Item Value Threshold Converged? Maximum Force 0.014287 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.134634 0.001800 NO RMS Displacement 0.020009 0.001200 NO Predicted change in Energy=-1.984953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447693 -0.056230 -0.001301 2 6 0 -0.055878 -0.022936 -0.002328 3 6 0 0.645805 1.202904 -0.002718 4 6 0 -0.082877 2.394160 0.002316 5 6 0 -1.490476 2.352859 0.001176 6 6 0 -2.172132 1.139306 -0.001086 7 1 0 2.447363 0.496252 -0.884617 8 1 0 -1.965222 -1.012490 -0.001202 9 1 0 0.491626 -0.962974 -0.003148 10 6 0 2.126485 1.095680 -0.011997 11 6 0 0.528941 3.757573 0.016620 12 1 0 -2.060629 3.280482 0.002316 13 1 0 -3.258707 1.126089 -0.001959 14 1 0 0.256048 4.314355 0.931473 15 8 0 1.953309 3.754597 0.002918 16 16 0 3.120500 2.650754 -0.018828 17 8 0 4.439691 2.120587 0.025157 18 1 0 0.245221 4.347802 -0.872921 19 1 0 2.464405 0.488186 0.849015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392214 0.000000 3 C 2.442980 1.412460 0.000000 4 C 2.804844 2.417252 1.396458 0.000000 5 C 2.409471 2.775336 2.426130 1.408205 0.000000 6 C 1.397899 2.414403 2.818655 2.437141 1.391895 7 H 4.031990 2.704478 2.126667 3.284938 4.442769 8 H 1.087321 2.150538 3.424242 3.892107 3.398671 9 H 2.140828 1.087856 2.171358 3.405941 3.863094 10 C 3.755231 2.452367 1.484587 2.562721 3.829240 11 C 4.295637 3.825522 2.557414 1.494463 2.459980 12 H 3.392543 3.864145 3.411911 2.167272 1.088834 13 H 2.162788 3.402701 3.905267 3.419637 2.152119 14 H 4.782762 4.447626 3.271964 2.159942 2.786263 15 O 5.107762 4.278623 2.867183 2.448845 3.718134 16 S 5.310033 4.151899 2.867166 3.213707 4.620631 17 O 6.276983 4.980520 3.903395 4.530892 5.934762 18 H 4.798039 4.466760 3.287568 2.165734 2.785047 19 H 4.040289 2.708848 2.131567 3.292155 4.453866 6 7 8 9 10 6 C 0.000000 7 H 4.746987 0.000000 8 H 2.161721 4.746328 0.000000 9 H 3.393405 2.594462 2.457348 0.000000 10 C 4.298853 1.106228 4.602886 2.628859 0.000000 11 C 3.761839 3.889574 5.382812 4.720735 3.104616 12 H 2.144079 5.372204 4.294033 4.951863 4.722868 13 H 1.086655 5.808185 2.499324 4.292922 5.385287 14 H 4.104468 4.762137 5.846297 5.364626 3.840383 15 O 4.884570 3.413007 6.170900 4.938828 2.664592 16 S 5.504247 2.417556 6.267713 4.468808 1.845634 17 O 6.684295 2.726815 7.130201 5.009627 2.530362 18 H 4.110735 4.436666 5.863333 5.387166 3.854432 19 H 4.758583 1.733734 4.753576 2.593048 1.106608 11 12 13 14 15 11 C 0.000000 12 H 2.633190 0.000000 13 H 4.612085 2.465120 0.000000 14 H 1.105185 2.701706 4.836304 0.000000 15 O 1.424437 4.041841 5.837310 2.014010 0.000000 16 S 2.818241 5.219300 6.558899 3.446117 1.606635 17 O 4.239547 6.603032 7.762415 4.810082 2.975328 18 H 1.104604 2.687407 4.838959 1.804736 2.009117 19 H 3.889447 5.384213 5.821090 4.418508 3.412703 16 17 18 19 16 S 0.000000 17 O 1.422419 0.000000 18 H 3.446255 4.833281 0.000000 19 H 2.420808 2.691696 4.773518 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 2.960156 -1.141448 -0.002931 2 6 0 1.629143 -1.549692 -0.003047 3 6 0 0.576038 -0.608415 0.000242 4 6 0 0.890927 0.752077 -0.000720 5 6 0 2.239446 1.157705 0.001554 6 6 0 3.269668 0.221750 0.000934 7 1 0 -0.909833 -1.850815 0.878503 8 1 0 3.753353 -1.885155 -0.005319 9 1 0 1.406758 -2.614572 -0.005417 10 6 0 -0.794881 -1.178082 0.007895 11 6 0 -0.120393 1.852318 -0.011649 12 1 0 2.487242 2.217966 0.003588 13 1 0 4.304738 0.552576 0.002736 14 1 0 -0.037493 2.469555 -0.924655 15 8 0 -1.470829 1.399338 0.000777 16 16 0 -2.229378 -0.016844 0.018311 17 8 0 -3.313432 -0.936586 -0.028372 18 1 0 -0.037675 2.499281 0.879836 19 1 0 -0.923564 -1.858639 -0.855160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633764 0.6638825 0.5216980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0042528212 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000030 0.000139 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.438784736451E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9987 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 0.002032481 -0.002070040 -0.000023145 2 6 -0.003269058 -0.001257725 -0.000075341 3 6 0.002676572 -0.004116740 0.000105758 4 6 -0.004848281 0.002047966 -0.000025160 5 6 -0.002052438 -0.001206515 -0.000026258 6 6 -0.000969818 0.002378736 0.000013121 7 1 0.001714723 0.000084789 -0.002275106 8 1 -0.000909679 -0.000502462 0.000009972 9 1 0.001256462 -0.000159806 -0.000012965 10 6 -0.005633129 -0.005172279 0.000198110 11 6 0.005211659 -0.001734259 0.001117585 12 1 0.000356725 0.000852332 0.000022743 13 1 -0.000790815 -0.000557145 -0.000004594 14 1 -0.001334174 0.001335317 0.001537837 15 8 0.009840232 -0.004541850 -0.000259621 16 16 -0.011322176 0.018707780 -0.002433560 17 8 0.008273383 -0.005454947 0.001743791 18 1 -0.001522553 0.001128342 -0.001694414 19 1 0.001289882 0.000238505 0.002081246 ------------------------------------------------------------------- Cartesian Forces: Max 0.018707780 RMS 0.003992607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009760066 RMS 0.002021208 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.52D-03 DEPred=-1.98D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.1592D+00 4.9359D-01 Trust test= 1.27D+00 RLast= 1.65D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01802 0.01814 0.01821 0.02009 0.02018 Eigenvalues --- 0.02119 0.02151 0.02199 0.02284 0.02384 Eigenvalues --- 0.04164 0.05091 0.05561 0.06557 0.07517 Eigenvalues --- 0.07898 0.09489 0.12385 0.12523 0.13053 Eigenvalues --- 0.14438 0.16000 0.16000 0.16021 0.16095 Eigenvalues --- 0.22000 0.22548 0.22750 0.23968 0.24566 Eigenvalues --- 0.24903 0.33652 0.33665 0.33685 0.33803 Eigenvalues --- 0.36993 0.37230 0.37231 0.38140 0.39719 Eigenvalues --- 0.40170 0.40728 0.41811 0.43138 0.47377 Eigenvalues --- 0.48440 0.50137 0.54973 0.57648 0.88669 Eigenvalues --- 1.10471 RFO step: Lambda=-7.48249680D-04 EMin= 1.80187204D-02 Quartic linear search produced a step of 0.44074. Iteration 1 RMS(Cart)= 0.01312511 RMS(Int)= 0.00057874 Iteration 2 RMS(Cart)= 0.00032365 RMS(Int)= 0.00043144 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00043143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63090 0.00041 -0.00771 0.00640 -0.00132 2.62959 R2 2.64165 0.00318 -0.00120 0.01014 0.00896 2.65060 R3 2.05474 0.00087 0.00018 0.00318 0.00337 2.05811 R4 2.66916 0.00226 -0.00273 0.00646 0.00373 2.67289 R5 2.05575 0.00077 -0.00172 0.00396 0.00224 2.05799 R6 2.63892 0.00381 0.00034 0.00731 0.00766 2.64658 R7 2.80546 0.00122 -0.00187 -0.00176 -0.00367 2.80179 R8 2.66112 0.00195 -0.00429 0.00668 0.00239 2.66351 R9 2.82413 0.00463 0.00398 0.00592 0.00995 2.83408 R10 2.63030 0.00094 -0.00718 0.00737 0.00020 2.63050 R11 2.05760 0.00054 -0.00186 0.00317 0.00131 2.05891 R12 2.05348 0.00080 -0.00002 0.00297 0.00294 2.05643 R13 2.09047 0.00225 -0.00305 0.00550 0.00244 2.09291 R14 3.48774 0.00778 0.02346 0.00825 0.03166 3.51940 R15 2.09119 0.00188 -0.00471 0.00501 0.00030 2.09148 R16 2.08850 0.00228 0.00395 0.00398 0.00793 2.09642 R17 2.69180 0.00281 -0.00263 0.00234 -0.00025 2.69155 R18 2.08740 0.00236 0.00266 0.00479 0.00745 2.09485 R19 3.03610 -0.00961 0.00407 -0.00909 -0.00501 3.03109 R20 2.68798 0.00976 -0.00050 0.01215 0.01165 2.69963 A1 2.09167 0.00011 0.00063 -0.00080 -0.00017 2.09149 A2 2.09078 0.00052 -0.00086 0.00488 0.00401 2.09479 A3 2.10074 -0.00063 0.00024 -0.00408 -0.00384 2.09690 A4 2.11460 0.00003 0.00145 -0.00056 0.00088 2.11548 A5 2.07428 0.00102 0.00121 0.00741 0.00863 2.08291 A6 2.09431 -0.00105 -0.00267 -0.00685 -0.00951 2.08479 A7 2.07273 -0.00008 -0.00328 0.00191 -0.00135 2.07138 A8 2.01839 0.00287 0.00521 0.00578 0.01104 2.02942 A9 2.19207 -0.00280 -0.00192 -0.00768 -0.00969 2.18238 A10 2.09043 -0.00036 0.00152 -0.00080 0.00070 2.09113 A11 2.17082 -0.00188 -0.00675 -0.00403 -0.01077 2.16005 A12 2.02192 0.00224 0.00525 0.00484 0.01009 2.03201 A13 2.11191 -0.00002 -0.00027 -0.00027 -0.00054 2.11137 A14 2.09258 -0.00076 -0.00160 -0.00475 -0.00635 2.08623 A15 2.07870 0.00078 0.00188 0.00501 0.00689 2.08559 A16 2.08502 0.00033 -0.00005 0.00053 0.00048 2.08551 A17 2.10342 -0.00073 0.00044 -0.00456 -0.00412 2.09930 A18 2.09474 0.00040 -0.00040 0.00403 0.00363 2.09838 A19 1.91067 0.00077 0.01188 0.00180 0.01331 1.92398 A20 2.06727 0.00124 0.00741 0.00676 0.01414 2.08141 A21 1.91702 0.00035 0.01261 -0.00201 0.01116 1.92818 A22 1.87278 -0.00174 -0.01937 -0.00761 -0.02687 1.84591 A23 1.80052 0.00072 0.00471 0.00752 0.01108 1.81160 A24 1.87650 -0.00145 -0.01760 -0.00634 -0.02439 1.85211 A25 1.94599 -0.00097 -0.00466 -0.00294 -0.00792 1.93807 A26 1.99037 0.00353 0.01181 0.01166 0.02353 2.01390 A27 1.95478 -0.00147 -0.00587 -0.00726 -0.01318 1.94160 A28 1.82960 -0.00057 0.00025 0.00182 0.00193 1.83153 A29 1.91134 -0.00003 -0.00161 -0.00404 -0.00586 1.90548 A30 1.82369 -0.00045 0.00072 0.00121 0.00214 1.82583 A31 2.38621 -0.00126 -0.00133 -0.00919 -0.01055 2.37566 A32 1.75949 0.00117 -0.00921 0.00248 -0.00666 1.75282 A33 1.75721 -0.00305 -0.02760 -0.00824 -0.03551 1.72169 A34 2.76363 0.00184 0.03625 0.00487 0.04058 2.80421 D1 0.00037 0.00000 0.00005 -0.00024 -0.00014 0.00023 D2 -3.14089 -0.00001 0.00022 -0.00062 -0.00037 -3.14127 D3 3.14140 0.00001 0.00002 0.00040 0.00045 -3.14133 D4 0.00014 0.00000 0.00019 0.00001 0.00022 0.00035 D5 -0.00254 0.00001 -0.00010 0.00058 0.00051 -0.00203 D6 3.13981 0.00000 -0.00019 0.00035 0.00014 3.13995 D7 3.13962 0.00000 -0.00007 -0.00006 -0.00008 3.13953 D8 -0.00122 -0.00001 -0.00016 -0.00029 -0.00045 -0.00167 D9 0.00357 -0.00002 0.00029 -0.00063 -0.00045 0.00312 D10 -3.13549 -0.00003 -0.00065 -0.00182 -0.00237 -3.13786 D11 -3.13836 -0.00001 0.00012 -0.00024 -0.00021 -3.13857 D12 0.00577 -0.00002 -0.00082 -0.00143 -0.00213 0.00364 D13 -0.00529 0.00003 -0.00059 0.00116 0.00065 -0.00464 D14 3.13017 0.00007 0.00121 0.00210 0.00349 3.13366 D15 3.13349 0.00004 0.00047 0.00249 0.00278 3.13628 D16 -0.01424 0.00009 0.00227 0.00343 0.00562 -0.00861 D17 0.98451 0.00071 0.00832 0.00085 0.00953 0.99404 D18 3.13807 -0.00004 -0.00215 -0.00277 -0.00475 3.13333 D19 -0.98076 -0.00075 -0.00947 -0.00799 -0.01733 -0.99809 D20 -2.15434 0.00069 0.00731 -0.00044 0.00746 -2.14689 D21 -0.00078 -0.00006 -0.00316 -0.00407 -0.00682 -0.00760 D22 2.16357 -0.00076 -0.01048 -0.00928 -0.01940 2.14417 D23 0.00321 -0.00002 0.00056 -0.00084 -0.00028 0.00293 D24 -3.13865 -0.00001 0.00024 -0.00065 -0.00038 -3.13903 D25 -3.13276 -0.00004 -0.00102 -0.00167 -0.00285 -3.13561 D26 0.00857 -0.00004 -0.00134 -0.00148 -0.00295 0.00562 D27 -2.05089 -0.00096 -0.00598 -0.00776 -0.01374 -2.06463 D28 0.01698 0.00005 -0.00086 0.00052 -0.00066 0.01632 D29 2.08356 0.00088 0.00414 0.00500 0.00891 2.09247 D30 1.08478 -0.00092 -0.00427 -0.00687 -0.01101 1.07377 D31 -3.13053 0.00009 0.00085 0.00141 0.00206 -3.12846 D32 -1.06395 0.00091 0.00586 0.00589 0.01163 -1.05231 D33 0.00077 -0.00001 -0.00021 -0.00005 -0.00031 0.00046 D34 -3.14157 0.00000 -0.00012 0.00018 0.00006 -3.14151 D35 -3.14056 -0.00001 0.00011 -0.00024 -0.00021 -3.14076 D36 0.00028 0.00000 0.00019 -0.00001 0.00016 0.00044 D37 0.00938 0.00001 0.00268 0.00126 0.00355 0.01293 D38 3.10432 -0.00022 -0.00101 -0.00570 -0.00468 3.09964 D39 2.18167 0.00048 0.00776 0.00217 0.00865 2.19032 D40 -1.00658 0.00025 0.00407 -0.00480 0.00042 -1.00616 D41 -2.17484 -0.00014 -0.00494 0.00445 -0.00082 -2.17567 D42 0.92009 -0.00037 -0.00863 -0.00252 -0.00905 0.91104 D43 -0.00524 -0.00015 0.00124 -0.00398 -0.00247 -0.00771 D44 2.12789 0.00035 0.00253 0.00055 0.00323 2.13112 D45 -2.14523 -0.00010 0.00114 -0.00270 -0.00162 -2.14685 D46 -0.00670 0.00012 -0.00209 0.00290 0.00093 -0.00576 D47 -3.02376 0.00138 0.01592 0.02330 0.04099 -2.98277 Item Value Threshold Converged? Maximum Force 0.009760 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.070267 0.001800 NO RMS Displacement 0.013251 0.001200 NO Predicted change in Energy=-6.508341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453575 -0.062353 -0.002994 2 6 0 -0.062437 -0.029918 -0.005093 3 6 0 0.642055 1.196585 -0.003671 4 6 0 -0.088566 2.391391 0.003748 5 6 0 -1.497462 2.351238 0.003931 6 6 0 -2.179533 1.137800 0.000318 7 1 0 2.464366 0.517478 -0.886150 8 1 0 -1.976374 -1.017772 -0.003897 9 1 0 0.493196 -0.966548 -0.007970 10 6 0 2.121764 1.103628 -0.011133 11 6 0 0.540335 3.752835 0.015871 12 1 0 -2.061290 3.283523 0.007289 13 1 0 -3.267615 1.120934 0.000430 14 1 0 0.259547 4.313200 0.931224 15 8 0 1.964457 3.767823 -0.001442 16 16 0 3.131965 2.668184 -0.023282 17 8 0 4.434224 2.083403 0.031565 18 1 0 0.243611 4.340346 -0.876127 19 1 0 2.477110 0.515179 0.856270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391518 0.000000 3 C 2.444706 1.414433 0.000000 4 C 2.807873 2.421466 1.400509 0.000000 5 C 2.413999 2.780159 2.431217 1.409468 0.000000 6 C 1.402638 2.417786 2.822203 2.437959 1.392000 7 H 4.057885 2.731417 2.135596 3.289519 4.455447 8 H 1.089103 2.153837 3.429220 3.896956 3.402888 9 H 2.146511 1.089042 2.168253 3.407982 3.869181 10 C 3.760669 2.460833 1.482645 2.558147 3.828258 11 C 4.304845 3.830534 2.558348 1.499731 2.473305 12 H 3.400633 3.869684 3.415188 2.165075 1.089527 13 H 2.165854 3.405534 3.910405 3.423511 2.155714 14 H 4.790930 4.454552 3.276222 2.162116 2.792176 15 O 5.133536 4.304782 2.891369 2.471740 3.740539 16 S 5.336985 4.181421 2.892341 3.232517 4.640344 17 O 6.266708 4.968644 3.894641 4.533350 5.937794 18 H 4.798600 4.466718 3.286818 2.164012 2.786107 19 H 4.064746 2.736490 2.138046 3.290845 4.460361 6 7 8 9 10 6 C 0.000000 7 H 4.768273 0.000000 8 H 2.165129 4.780746 0.000000 9 H 3.401739 2.618978 2.470104 0.000000 10 C 4.301448 1.107522 4.614665 2.633985 0.000000 11 C 3.773106 3.870797 5.393784 4.719679 3.085440 12 H 2.148989 5.378736 4.302147 4.958703 4.717014 13 H 1.088213 5.831449 2.498277 4.301320 5.389420 14 H 4.110822 4.750956 5.856027 5.367720 3.828477 15 O 4.908123 3.405489 6.199361 4.957713 2.668852 16 S 5.527625 2.411589 6.299347 4.491615 1.862387 17 O 6.681086 2.678556 7.121398 4.983520 2.511822 18 H 4.110484 4.421105 5.865028 5.383225 3.840835 19 H 4.775420 1.742468 4.787833 2.622659 1.106766 11 12 13 14 15 11 C 0.000000 12 H 2.643630 0.000000 13 H 4.628998 2.476299 0.000000 14 H 1.109379 2.701884 4.847454 0.000000 15 O 1.424306 4.054783 5.863498 2.018421 0.000000 16 S 2.809724 5.229672 6.584009 3.444989 1.603982 17 O 4.236699 6.605496 7.761807 4.817604 2.989666 18 H 1.108546 2.685120 4.843726 1.807626 2.013497 19 H 3.865202 5.383454 5.839630 4.398656 3.402672 16 17 18 19 16 S 0.000000 17 O 1.428585 0.000000 18 H 3.444714 4.845506 0.000000 19 H 2.416170 2.640030 4.756219 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 2.969446 -1.142012 -0.001056 2 6 0 1.639758 -1.552194 -0.000158 3 6 0 0.582834 -0.612231 0.000875 4 6 0 0.897073 0.752564 -0.002844 5 6 0 2.246050 1.161049 -0.001828 6 6 0 3.277567 0.226364 -0.000658 7 1 0 -0.930326 -1.836302 0.879949 8 1 0 3.768122 -1.882459 -0.002090 9 1 0 1.409653 -2.616649 -0.000166 10 6 0 -0.791114 -1.169427 0.006735 11 6 0 -0.130929 1.844498 -0.012099 12 1 0 2.485305 2.223981 -0.002304 13 1 0 4.314891 0.555250 0.000191 14 1 0 -0.042167 2.467433 -0.925771 15 8 0 -1.486372 1.407272 0.003937 16 16 0 -2.245135 -0.005778 0.021915 17 8 0 -3.294888 -0.973023 -0.035615 18 1 0 -0.035789 2.493360 0.881658 19 1 0 -0.941557 -1.837827 -0.862482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3517944 0.6607798 0.5192524 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 337.6054801399 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000045 0.000015 -0.001010 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.446343728479E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9987 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 0.000130934 0.000816496 0.000012580 2 6 -0.001102895 0.000163589 -0.000084402 3 6 -0.000338546 -0.000870030 0.000143245 4 6 0.000204427 0.000438576 -0.000000376 5 6 -0.000091231 -0.000869055 0.000007884 6 6 0.000923055 -0.000157252 -0.000008262 7 1 0.000067725 -0.000434961 -0.001116618 8 1 -0.000161005 0.000400025 -0.000009518 9 1 0.000263707 0.000001073 -0.000014358 10 6 -0.002108468 -0.001796584 -0.000358381 11 6 -0.000170347 -0.001373806 0.001254505 12 1 0.000048310 0.000089296 0.000017303 13 1 0.000268438 -0.000284771 0.000006827 14 1 -0.000213923 0.000270954 0.000061596 15 8 0.007738141 -0.005381218 -0.000227056 16 16 -0.010249605 0.010797114 -0.002503742 17 8 0.005074611 -0.001742050 0.001830601 18 1 -0.000268630 0.000419784 -0.000394033 19 1 -0.000014698 -0.000487179 0.001382205 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797114 RMS 0.002545908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008862139 RMS 0.001174968 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 5 6 7 DE= -7.56D-04 DEPred=-6.51D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.1592D+00 3.2268D-01 Trust test= 1.16D+00 RLast= 1.08D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01801 0.01810 0.01820 0.02009 0.02019 Eigenvalues --- 0.02122 0.02153 0.02199 0.02283 0.02354 Eigenvalues --- 0.04066 0.04637 0.05492 0.06464 0.07639 Eigenvalues --- 0.07905 0.10860 0.12467 0.12593 0.13175 Eigenvalues --- 0.14683 0.15974 0.16000 0.16011 0.16075 Eigenvalues --- 0.21682 0.22007 0.22593 0.23994 0.24557 Eigenvalues --- 0.24888 0.33652 0.33685 0.33714 0.33808 Eigenvalues --- 0.37030 0.37229 0.37236 0.37748 0.39656 Eigenvalues --- 0.40066 0.40850 0.42284 0.42923 0.47272 Eigenvalues --- 0.48442 0.49419 0.54667 0.58802 0.84532 Eigenvalues --- 1.05906 RFO step: Lambda=-2.15366426D-04 EMin= 1.80055947D-02 Quartic linear search produced a step of 0.22378. Iteration 1 RMS(Cart)= 0.00470751 RMS(Int)= 0.00006823 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00006464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 -0.00071 -0.00029 -0.00300 -0.00330 2.62629 R2 2.65060 -0.00128 0.00200 -0.00478 -0.00278 2.64782 R3 2.05811 -0.00027 0.00075 -0.00121 -0.00045 2.05765 R4 2.67289 -0.00023 0.00083 -0.00122 -0.00039 2.67250 R5 2.05799 0.00013 0.00050 0.00001 0.00051 2.05850 R6 2.64658 -0.00055 0.00171 -0.00100 0.00071 2.64729 R7 2.80179 -0.00046 -0.00082 -0.00012 -0.00095 2.80084 R8 2.66351 -0.00041 0.00053 -0.00197 -0.00144 2.66207 R9 2.83408 -0.00021 0.00223 -0.00106 0.00117 2.83525 R10 2.63050 -0.00075 0.00004 -0.00326 -0.00321 2.62729 R11 2.05891 0.00005 0.00029 -0.00022 0.00007 2.05898 R12 2.05643 -0.00026 0.00066 -0.00116 -0.00050 2.05592 R13 2.09291 0.00113 0.00055 0.00292 0.00347 2.09638 R14 3.51940 0.00370 0.00708 0.00158 0.00866 3.52806 R15 2.09148 0.00134 0.00007 0.00352 0.00358 2.09507 R16 2.09642 0.00024 0.00177 0.00059 0.00237 2.09879 R17 2.69155 0.00094 -0.00006 0.00115 0.00110 2.69265 R18 2.09485 0.00061 0.00167 0.00162 0.00328 2.09813 R19 3.03109 -0.00886 -0.00112 -0.00939 -0.01051 3.02057 R20 2.69963 0.00541 0.00261 0.00646 0.00907 2.70870 A1 2.09149 0.00010 -0.00004 0.00041 0.00037 2.09186 A2 2.09479 0.00029 0.00090 0.00188 0.00278 2.09757 A3 2.09690 -0.00039 -0.00086 -0.00229 -0.00315 2.09375 A4 2.11548 -0.00025 0.00020 -0.00050 -0.00031 2.11517 A5 2.08291 0.00036 0.00193 0.00147 0.00340 2.08631 A6 2.08479 -0.00011 -0.00213 -0.00096 -0.00309 2.08170 A7 2.07138 0.00018 -0.00030 0.00003 -0.00027 2.07111 A8 2.02942 0.00107 0.00247 0.00281 0.00529 2.03471 A9 2.18238 -0.00125 -0.00217 -0.00284 -0.00502 2.17736 A10 2.09113 -0.00030 0.00016 -0.00093 -0.00078 2.09035 A11 2.16005 0.00014 -0.00241 0.00123 -0.00119 2.15886 A12 2.03201 0.00016 0.00226 -0.00029 0.00197 2.03397 A13 2.11137 -0.00003 -0.00012 0.00001 -0.00011 2.11126 A14 2.08623 -0.00008 -0.00142 -0.00036 -0.00178 2.08445 A15 2.08559 0.00010 0.00154 0.00035 0.00189 2.08748 A16 2.08551 0.00029 0.00011 0.00100 0.00111 2.08661 A17 2.09930 -0.00044 -0.00092 -0.00227 -0.00319 2.09611 A18 2.09838 0.00015 0.00081 0.00127 0.00209 2.10046 A19 1.92398 0.00011 0.00298 -0.00016 0.00276 1.92674 A20 2.08141 -0.00058 0.00316 -0.00039 0.00278 2.08419 A21 1.92818 -0.00027 0.00250 -0.00294 -0.00036 1.92782 A22 1.84591 0.00021 -0.00601 0.00009 -0.00590 1.84001 A23 1.81160 0.00027 0.00248 0.00360 0.00596 1.81756 A24 1.85211 0.00040 -0.00546 0.00053 -0.00499 1.84712 A25 1.93807 -0.00007 -0.00177 0.00058 -0.00125 1.93682 A26 2.01390 0.00072 0.00526 0.00198 0.00725 2.02114 A27 1.94160 -0.00022 -0.00295 -0.00122 -0.00419 1.93741 A28 1.83153 -0.00012 0.00043 0.00105 0.00145 1.83298 A29 1.90548 -0.00012 -0.00131 -0.00202 -0.00337 1.90211 A30 1.82583 -0.00021 0.00048 -0.00051 0.00000 1.82583 A31 2.37566 0.00013 -0.00236 -0.00293 -0.00529 2.37037 A32 1.75282 0.00083 -0.00149 0.00292 0.00142 1.75424 A33 1.72169 0.00045 -0.00795 0.00212 -0.00582 1.71587 A34 2.80421 -0.00135 0.00908 -0.00631 0.00262 2.80684 D1 0.00023 -0.00001 -0.00003 -0.00019 -0.00022 0.00002 D2 -3.14127 -0.00001 -0.00008 -0.00026 -0.00034 3.14158 D3 -3.14133 0.00000 0.00010 -0.00011 0.00000 -3.14134 D4 0.00035 0.00000 0.00005 -0.00017 -0.00013 0.00023 D5 -0.00203 0.00001 0.00011 0.00051 0.00063 -0.00140 D6 3.13995 0.00001 0.00003 0.00048 0.00051 3.14046 D7 3.13953 0.00000 -0.00002 0.00043 0.00042 3.13995 D8 -0.00167 0.00001 -0.00010 0.00040 0.00030 -0.00137 D9 0.00312 0.00000 -0.00010 -0.00066 -0.00078 0.00233 D10 -3.13786 -0.00003 -0.00053 -0.00180 -0.00232 -3.14018 D11 -3.13857 0.00000 -0.00005 -0.00060 -0.00066 -3.13923 D12 0.00364 -0.00003 -0.00048 -0.00174 -0.00220 0.00144 D13 -0.00464 0.00002 0.00015 0.00120 0.00136 -0.00328 D14 3.13366 0.00001 0.00078 0.00154 0.00235 3.13601 D15 3.13628 0.00005 0.00062 0.00244 0.00303 3.13931 D16 -0.00861 0.00004 0.00126 0.00279 0.00403 -0.00458 D17 0.99404 0.00002 0.00213 -0.00279 -0.00061 0.99343 D18 3.13333 -0.00005 -0.00106 -0.00312 -0.00415 3.12918 D19 -0.99809 -0.00021 -0.00388 -0.00538 -0.00923 -1.00731 D20 -2.14689 -0.00001 0.00167 -0.00401 -0.00226 -2.14914 D21 -0.00760 -0.00009 -0.00153 -0.00434 -0.00580 -0.01340 D22 2.14417 -0.00024 -0.00434 -0.00660 -0.01087 2.13330 D23 0.00293 -0.00002 -0.00006 -0.00090 -0.00096 0.00197 D24 -3.13903 -0.00002 -0.00009 -0.00084 -0.00092 -3.13995 D25 -3.13561 -0.00001 -0.00064 -0.00122 -0.00188 -3.13749 D26 0.00562 -0.00001 -0.00066 -0.00117 -0.00185 0.00378 D27 -2.06463 -0.00020 -0.00307 -0.00185 -0.00492 -2.06955 D28 0.01632 0.00009 -0.00015 0.00137 0.00118 0.01750 D29 2.09247 0.00015 0.00199 0.00117 0.00312 2.09559 D30 1.07377 -0.00021 -0.00246 -0.00152 -0.00396 1.06981 D31 -3.12846 0.00008 0.00046 0.00170 0.00214 -3.12632 D32 -1.05231 0.00015 0.00260 0.00150 0.00408 -1.04823 D33 0.00046 0.00000 -0.00007 0.00003 -0.00005 0.00041 D34 -3.14151 0.00000 0.00001 0.00006 0.00007 -3.14144 D35 -3.14076 0.00000 -0.00005 -0.00003 -0.00009 -3.14085 D36 0.00044 0.00000 0.00004 0.00000 0.00003 0.00048 D37 0.01293 0.00005 0.00079 0.00187 0.00261 0.01554 D38 3.09964 -0.00048 -0.00105 -0.00639 -0.00712 3.09252 D39 2.19032 -0.00005 0.00194 0.00145 0.00321 2.19353 D40 -1.00616 -0.00058 0.00010 -0.00681 -0.00652 -1.01268 D41 -2.17567 0.00049 -0.00018 0.00572 0.00546 -2.17021 D42 0.91104 -0.00003 -0.00203 -0.00254 -0.00427 0.90677 D43 -0.00771 -0.00015 -0.00055 -0.00427 -0.00480 -0.01251 D44 2.13112 0.00011 0.00072 -0.00154 -0.00079 2.13033 D45 -2.14685 -0.00016 -0.00036 -0.00357 -0.00395 -2.15079 D46 -0.00576 0.00009 0.00021 0.00250 0.00272 -0.00304 D47 -2.98277 0.00103 0.00917 0.02443 0.03386 -2.94891 Item Value Threshold Converged? Maximum Force 0.008862 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.017481 0.001800 NO RMS Displacement 0.004712 0.001200 NO Predicted change in Energy=-1.338991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455422 -0.062120 -0.004498 2 6 0 -0.065970 -0.032449 -0.008030 3 6 0 0.640451 1.192706 -0.005184 4 6 0 -0.088711 2.388830 0.004185 5 6 0 -1.496868 2.349539 0.006515 6 6 0 -2.178700 1.137921 0.001985 7 1 0 2.469012 0.519727 -0.886564 8 1 0 -1.982634 -1.014837 -0.006528 9 1 0 0.491144 -0.968503 -0.013055 10 6 0 2.119993 1.105161 -0.011276 11 6 0 0.543956 3.749222 0.015019 12 1 0 -2.058488 3.283189 0.012259 13 1 0 -3.266488 1.119316 0.003701 14 1 0 0.261662 4.311613 0.930184 15 8 0 1.968509 3.770925 -0.007090 16 16 0 3.131319 2.674400 -0.028232 17 8 0 4.434646 2.081723 0.040027 18 1 0 0.240995 4.336162 -0.877421 19 1 0 2.477376 0.524429 0.862886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389774 0.000000 3 C 2.442800 1.414228 0.000000 4 C 2.806266 2.421416 1.400884 0.000000 5 C 2.412040 2.778767 2.430335 1.408707 0.000000 6 C 1.401168 2.415263 2.819693 2.435741 1.390300 7 H 4.064206 2.739133 2.138543 3.290733 4.458027 8 H 1.088864 2.153762 3.428384 3.895126 3.399288 9 H 2.147259 1.089311 2.166374 3.407082 3.868071 10 C 3.761142 2.464265 1.482143 2.554685 3.824980 11 C 4.303977 3.830610 2.558416 1.500350 2.474701 12 H 3.399274 3.868332 3.413897 2.163323 1.089566 13 H 2.162364 3.401473 3.907638 3.421978 2.155229 14 H 4.790778 4.456283 3.278106 2.162714 2.792012 15 O 5.139605 4.313323 2.900164 2.478400 3.745578 16 S 5.341096 4.189284 2.898340 3.232831 4.639705 17 O 6.268249 4.972682 3.897218 4.533911 5.937651 18 H 4.794238 4.464843 3.286591 2.162877 2.783556 19 H 4.069803 2.745399 2.138792 3.286055 4.456344 6 7 8 9 10 6 C 0.000000 7 H 4.772097 0.000000 8 H 2.161684 4.790250 0.000000 9 H 3.400781 2.624844 2.474220 0.000000 10 C 4.298839 1.109359 4.618004 2.636899 0.000000 11 C 3.772522 3.866307 5.392622 4.718104 3.078253 12 H 2.148659 5.379857 4.298736 4.957635 4.712119 13 H 1.087948 5.835070 2.490581 4.298729 5.386521 14 H 4.109653 4.748828 5.855370 5.368611 3.823752 15 O 4.912447 3.405035 6.206049 4.964355 2.670067 16 S 5.527929 2.412054 6.305828 4.499056 1.866971 17 O 6.680461 2.676214 7.125470 4.985770 2.512751 18 H 4.105731 4.419199 5.859707 5.380443 3.836692 19 H 4.774575 1.749477 4.797594 2.634623 1.108662 11 12 13 14 15 11 C 0.000000 12 H 2.643843 0.000000 13 H 4.629904 2.478242 0.000000 14 H 1.110631 2.698766 4.847367 0.000000 15 O 1.424890 4.056471 5.868248 2.020929 0.000000 16 S 2.802064 5.225549 6.584166 3.440053 1.598418 17 O 4.233042 6.603414 7.761121 4.814414 2.989558 18 H 1.110285 2.681027 4.840136 1.807890 2.015259 19 H 3.854384 5.376651 5.838156 4.388243 3.399343 16 17 18 19 16 S 0.000000 17 O 1.433382 0.000000 18 H 3.440428 4.848805 0.000000 19 H 2.417459 2.633091 4.749671 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 2.972926 -1.137400 0.000467 2 6 0 1.646301 -1.551566 0.002864 3 6 0 0.586638 -0.615002 0.001957 4 6 0 0.897125 0.751027 -0.004297 5 6 0 2.244542 1.162026 -0.005496 6 6 0 3.276588 0.230463 -0.002897 7 1 0 -0.932724 -1.837014 0.880360 8 1 0 3.775980 -1.872742 0.000970 9 1 0 1.416129 -2.616279 0.005463 10 6 0 -0.788079 -1.168969 0.006592 11 6 0 -0.135669 1.839290 -0.012847 12 1 0 2.479752 2.225895 -0.008815 13 1 0 4.313716 0.559091 -0.003716 14 1 0 -0.046936 2.464341 -0.926598 15 8 0 -1.493034 1.406355 0.008080 16 16 0 -2.246320 -0.003320 0.025940 17 8 0 -3.293181 -0.979885 -0.044674 18 1 0 -0.035439 2.490132 0.881072 19 1 0 -0.941879 -1.831291 -0.869083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3540296 0.6601361 0.5189980 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 337.5828157398 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000005 -0.000614 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448305145799E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9987 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 -0.000586257 -0.000648352 0.000014307 2 6 0.001180321 -0.000119220 -0.000102553 3 6 -0.000031676 0.000252444 0.000087143 4 6 0.001958555 0.000466331 0.000062782 5 6 0.000106677 0.000997392 -0.000000227 6 6 -0.000832882 -0.000169478 -0.000009760 7 1 -0.000430812 -0.000142366 -0.000034528 8 1 -0.000019448 -0.000023442 -0.000011631 9 1 0.000037211 -0.000089710 -0.000010656 10 6 -0.000702756 -0.001895524 -0.000251079 11 6 -0.001684458 -0.000223109 0.001172462 12 1 -0.000163033 0.000089873 0.000010041 13 1 -0.000075581 0.000001693 0.000010240 14 1 0.000189651 -0.000115944 -0.000342924 15 8 0.005545941 -0.005023290 -0.000096324 16 16 -0.005659959 0.006712828 -0.002932940 17 8 0.001295268 0.000054090 0.001990471 18 1 0.000221190 0.000109648 0.000130303 19 1 -0.000347951 -0.000233864 0.000314871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712828 RMS 0.001699187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006883679 RMS 0.000823045 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 6 7 8 DE= -1.96D-04 DEPred=-1.34D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.1592D+00 1.4909D-01 Trust test= 1.46D+00 RLast= 4.97D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01718 0.01806 0.01820 0.01994 0.02019 Eigenvalues --- 0.02096 0.02123 0.02154 0.02201 0.02291 Eigenvalues --- 0.02914 0.04403 0.05471 0.06441 0.07896 Eigenvalues --- 0.08145 0.11481 0.12550 0.12615 0.13237 Eigenvalues --- 0.14764 0.15982 0.16000 0.16044 0.16138 Eigenvalues --- 0.22000 0.22550 0.23839 0.24080 0.24537 Eigenvalues --- 0.24757 0.33655 0.33684 0.33713 0.33809 Eigenvalues --- 0.37008 0.37126 0.37232 0.37735 0.39645 Eigenvalues --- 0.40356 0.40858 0.42207 0.45160 0.47523 Eigenvalues --- 0.48457 0.50918 0.54059 0.62384 0.65568 Eigenvalues --- 1.01536 RFO step: Lambda=-1.89833718D-04 EMin= 1.71775169D-02 Quartic linear search produced a step of 0.87040. Iteration 1 RMS(Cart)= 0.00733213 RMS(Int)= 0.00012922 Iteration 2 RMS(Cart)= 0.00010579 RMS(Int)= 0.00005992 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62629 0.00101 -0.00287 0.00212 -0.00074 2.62555 R2 2.64782 0.00079 -0.00242 0.00431 0.00190 2.64972 R3 2.05765 0.00003 -0.00039 0.00067 0.00028 2.05793 R4 2.67250 0.00007 -0.00034 0.00021 -0.00012 2.67238 R5 2.05850 0.00010 0.00044 0.00029 0.00073 2.05923 R6 2.64729 -0.00022 0.00062 0.00135 0.00192 2.64921 R7 2.80084 -0.00070 -0.00083 -0.00085 -0.00168 2.79917 R8 2.66207 0.00056 -0.00125 0.00194 0.00069 2.66276 R9 2.83525 -0.00095 0.00102 -0.00140 -0.00042 2.83483 R10 2.62729 0.00099 -0.00280 0.00229 -0.00050 2.62679 R11 2.05898 0.00016 0.00006 0.00058 0.00064 2.05962 R12 2.05592 0.00008 -0.00044 0.00084 0.00041 2.05633 R13 2.09638 -0.00003 0.00302 -0.00022 0.00280 2.09918 R14 3.52806 0.00223 0.00754 0.00371 0.01129 3.53935 R15 2.09507 0.00026 0.00312 0.00062 0.00373 2.09880 R16 2.09879 -0.00039 0.00206 -0.00044 0.00162 2.10041 R17 2.69265 0.00042 0.00096 0.00111 0.00207 2.69472 R18 2.09813 -0.00011 0.00286 0.00046 0.00332 2.10146 R19 3.02057 -0.00688 -0.00915 -0.01019 -0.01930 3.00127 R20 2.70870 0.00125 0.00789 0.00265 0.01054 2.71924 A1 2.09186 -0.00012 0.00032 -0.00025 0.00007 2.09193 A2 2.09757 0.00006 0.00242 0.00004 0.00246 2.10003 A3 2.09375 0.00005 -0.00274 0.00021 -0.00253 2.09122 A4 2.11517 -0.00018 -0.00027 -0.00032 -0.00059 2.11458 A5 2.08631 0.00008 0.00296 0.00086 0.00382 2.09014 A6 2.08170 0.00010 -0.00269 -0.00054 -0.00323 2.07847 A7 2.07111 0.00048 -0.00024 0.00118 0.00094 2.07205 A8 2.03471 0.00001 0.00461 -0.00031 0.00431 2.03903 A9 2.17736 -0.00049 -0.00437 -0.00087 -0.00526 2.17211 A10 2.09035 0.00003 -0.00068 0.00005 -0.00061 2.08974 A11 2.15886 0.00035 -0.00103 0.00150 0.00041 2.15927 A12 2.03397 -0.00039 0.00171 -0.00155 0.00019 2.03417 A13 2.11126 -0.00011 -0.00010 -0.00036 -0.00047 2.11079 A14 2.08445 0.00015 -0.00155 0.00034 -0.00120 2.08324 A15 2.08748 -0.00004 0.00165 0.00002 0.00167 2.08915 A16 2.08661 -0.00010 0.00096 -0.00029 0.00067 2.08728 A17 2.09611 0.00005 -0.00278 0.00024 -0.00253 2.09357 A18 2.10046 0.00005 0.00182 0.00005 0.00187 2.10233 A19 1.92674 0.00006 0.00240 0.00029 0.00267 1.92941 A20 2.08419 -0.00103 0.00242 -0.00260 -0.00010 2.08408 A21 1.92782 -0.00020 -0.00031 -0.00155 -0.00188 1.92594 A22 1.84001 0.00058 -0.00514 0.00084 -0.00431 1.83570 A23 1.81756 0.00002 0.00519 0.00217 0.00735 1.82491 A24 1.84712 0.00073 -0.00434 0.00160 -0.00278 1.84435 A25 1.93682 0.00022 -0.00109 0.00182 0.00071 1.93753 A26 2.02114 -0.00033 0.00631 -0.00135 0.00493 2.02607 A27 1.93741 0.00027 -0.00364 0.00133 -0.00232 1.93509 A28 1.83298 0.00005 0.00126 0.00069 0.00194 1.83492 A29 1.90211 -0.00011 -0.00294 -0.00100 -0.00395 1.89817 A30 1.82583 -0.00013 0.00000 -0.00175 -0.00174 1.82410 A31 2.37037 0.00089 -0.00461 0.00109 -0.00341 2.36696 A32 1.75424 0.00060 0.00123 0.00210 0.00316 1.75740 A33 1.71587 0.00076 -0.00507 0.00020 -0.00525 1.71063 A34 2.80684 -0.00146 0.00228 -0.00509 -0.00319 2.80365 D1 0.00002 -0.00001 -0.00019 -0.00016 -0.00035 -0.00034 D2 3.14158 -0.00001 -0.00029 -0.00040 -0.00070 3.14088 D3 -3.14134 -0.00001 0.00000 -0.00005 -0.00005 -3.14138 D4 0.00023 0.00000 -0.00011 -0.00028 -0.00039 -0.00017 D5 -0.00140 0.00000 0.00055 0.00063 0.00118 -0.00021 D6 3.14046 0.00001 0.00045 0.00060 0.00104 3.14150 D7 3.13995 0.00000 0.00037 0.00051 0.00088 3.14084 D8 -0.00137 0.00001 0.00026 0.00048 0.00074 -0.00063 D9 0.00233 0.00000 -0.00068 -0.00086 -0.00155 0.00079 D10 -3.14018 -0.00003 -0.00202 -0.00230 -0.00433 3.13867 D11 -3.13923 0.00000 -0.00058 -0.00063 -0.00120 -3.14043 D12 0.00144 -0.00003 -0.00192 -0.00206 -0.00399 -0.00255 D13 -0.00328 0.00000 0.00118 0.00141 0.00260 -0.00069 D14 3.13601 -0.00001 0.00205 0.00180 0.00386 3.13987 D15 3.13931 0.00004 0.00264 0.00297 0.00561 -3.13827 D16 -0.00458 0.00002 0.00351 0.00336 0.00687 0.00229 D17 0.99343 -0.00014 -0.00053 -0.00533 -0.00586 0.98757 D18 3.12918 -0.00009 -0.00361 -0.00597 -0.00956 3.11961 D19 -1.00731 -0.00008 -0.00803 -0.00724 -0.01526 -1.02257 D20 -2.14914 -0.00017 -0.00196 -0.00687 -0.00882 -2.15797 D21 -0.01340 -0.00013 -0.00505 -0.00750 -0.01253 -0.02592 D22 2.13330 -0.00012 -0.00947 -0.00877 -0.01822 2.11508 D23 0.00197 -0.00001 -0.00084 -0.00097 -0.00181 0.00015 D24 -3.13995 -0.00001 -0.00080 -0.00086 -0.00166 3.14157 D25 -3.13749 0.00001 -0.00164 -0.00134 -0.00299 -3.14048 D26 0.00378 0.00000 -0.00161 -0.00122 -0.00284 0.00094 D27 -2.06955 0.00010 -0.00428 0.00173 -0.00256 -2.07211 D28 0.01750 0.00011 0.00103 0.00309 0.00412 0.02163 D29 2.09559 -0.00009 0.00271 0.00085 0.00354 2.09913 D30 1.06981 0.00008 -0.00345 0.00211 -0.00133 1.06848 D31 -3.12632 0.00009 0.00186 0.00347 0.00535 -3.12097 D32 -1.04823 -0.00011 0.00355 0.00122 0.00477 -1.04346 D33 0.00041 0.00000 -0.00004 -0.00006 -0.00011 0.00031 D34 -3.14144 0.00000 0.00006 -0.00003 0.00003 -3.14141 D35 -3.14085 0.00001 -0.00008 -0.00018 -0.00026 -3.14111 D36 0.00048 0.00000 0.00003 -0.00015 -0.00012 0.00036 D37 0.01554 0.00012 0.00227 0.00489 0.00717 0.02271 D38 3.09252 -0.00055 -0.00620 -0.00989 -0.01608 3.07644 D39 2.19353 -0.00004 0.00279 0.00413 0.00693 2.20046 D40 -1.01268 -0.00071 -0.00568 -0.01065 -0.01631 -1.02899 D41 -2.17021 0.00051 0.00475 0.00752 0.01228 -2.15793 D42 0.90677 -0.00016 -0.00372 -0.00726 -0.01097 0.89580 D43 -0.01251 -0.00011 -0.00417 -0.00550 -0.00970 -0.02221 D44 2.13033 0.00000 -0.00068 -0.00351 -0.00419 2.12614 D45 -2.15079 -0.00015 -0.00343 -0.00506 -0.00851 -2.15930 D46 -0.00304 0.00000 0.00237 0.00149 0.00387 0.00083 D47 -2.94891 0.00119 0.02947 0.04388 0.07333 -2.87558 Item Value Threshold Converged? Maximum Force 0.006884 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.033157 0.001800 NO RMS Displacement 0.007357 0.001200 NO Predicted change in Energy=-1.496283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457549 -0.063423 -0.007358 2 6 0 -0.068446 -0.036357 -0.013520 3 6 0 0.639526 1.187818 -0.008102 4 6 0 -0.087490 2.386403 0.004665 5 6 0 -1.496061 2.349349 0.010950 6 6 0 -2.179152 1.138751 0.004853 7 1 0 2.473817 0.515867 -0.883859 8 1 0 -1.988971 -1.013960 -0.011452 9 1 0 0.490672 -0.971640 -0.022335 10 6 0 2.118448 1.104789 -0.011592 11 6 0 0.547543 3.745460 0.013620 12 1 0 -2.055211 3.284841 0.020898 13 1 0 -3.267132 1.119337 0.009609 14 1 0 0.267944 4.309983 0.929340 15 8 0 1.972905 3.771770 -0.019251 16 16 0 3.128079 2.682041 -0.040672 17 8 0 4.434099 2.085997 0.057573 18 1 0 0.237333 4.333621 -0.877714 19 1 0 2.475425 0.536306 0.873231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389380 0.000000 3 C 2.441993 1.414164 0.000000 4 C 2.806930 2.422903 1.401899 0.000000 5 C 2.413149 2.780337 2.431100 1.409072 0.000000 6 C 1.402171 2.415843 2.819134 2.435505 1.390035 7 H 4.069333 2.743272 2.140816 3.293733 4.463437 8 H 1.089012 2.155024 3.428824 3.895941 3.399310 9 H 2.149568 1.089699 2.164629 3.407558 3.870036 10 C 3.761980 2.466723 1.481255 2.551267 3.822840 11 C 4.304466 3.831752 2.559387 1.500128 2.474965 12 H 3.401305 3.870243 3.414667 2.163187 1.089906 13 H 2.161898 3.401140 3.907298 3.422806 2.156299 14 H 4.793893 4.460136 3.280973 2.163682 2.792712 15 O 5.145567 4.320761 2.907719 2.482950 3.749389 16 S 5.344779 4.196212 2.902871 3.229449 4.636380 17 O 6.271821 4.978187 3.899977 4.531867 5.936187 18 H 4.792091 4.465091 3.288473 2.162350 2.780596 19 H 4.074726 2.754188 2.138164 3.278079 4.450096 6 7 8 9 10 6 C 0.000000 7 H 4.777857 0.000000 8 H 2.161157 4.797701 0.000000 9 H 3.403299 2.624456 2.480027 0.000000 10 C 4.297765 1.110841 4.621686 2.638433 0.000000 11 C 3.772251 3.866041 5.393200 4.717580 3.072706 12 H 2.149726 5.384970 4.299434 4.959941 4.708833 13 H 1.088164 5.841315 2.486985 4.300499 5.385641 14 H 4.110921 4.748567 5.858594 5.371297 3.818768 15 O 4.916599 3.405783 6.212868 4.969603 2.670959 16 S 5.527252 2.414815 6.312327 4.506178 1.872945 17 O 6.680954 2.682221 7.132343 4.990606 2.515908 18 H 4.101892 4.424607 5.856915 5.379744 3.835898 19 H 4.773061 1.757209 4.807995 2.648619 1.110638 11 12 13 14 15 11 C 0.000000 12 H 2.643208 0.000000 13 H 4.631229 2.481590 0.000000 14 H 1.111488 2.696893 4.850041 0.000000 15 O 1.425984 4.057638 5.873178 2.023955 0.000000 16 S 2.791590 5.218587 6.583562 3.430961 1.588204 17 O 4.226236 6.599221 7.761810 4.802389 2.984159 18 H 1.112043 2.676415 4.837379 1.807467 2.016146 19 H 3.841137 5.367270 5.836329 4.372272 3.393711 16 17 18 19 16 S 0.000000 17 O 1.438961 0.000000 18 H 3.432895 4.851744 0.000000 19 H 2.421850 2.627402 4.742833 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 2.977748 -1.132342 0.003537 2 6 0 1.653194 -1.551755 0.008573 3 6 0 0.590338 -0.618924 0.003737 4 6 0 0.895030 0.749419 -0.007284 5 6 0 2.241226 1.165606 -0.012437 6 6 0 3.276163 0.237666 -0.006929 7 1 0 -0.932402 -1.844155 0.877332 8 1 0 3.785692 -1.862520 0.007164 9 1 0 1.423194 -2.616878 0.016032 10 6 0 -0.784028 -1.171402 0.005922 11 6 0 -0.141945 1.833392 -0.015469 12 1 0 2.471190 2.230941 -0.021029 13 1 0 4.313015 0.567852 -0.010802 14 1 0 -0.057509 2.458808 -0.930418 15 8 0 -1.500618 1.401615 0.016246 16 16 0 -2.245778 -0.000794 0.035670 17 8 0 -3.291945 -0.983732 -0.064227 18 1 0 -0.036951 2.488894 0.876682 19 1 0 -0.939631 -1.823255 -0.879738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3563392 0.6595948 0.5188542 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 337.5415708093 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000018 -0.000812 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.450576680543E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9987 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 -0.001126428 -0.000087156 0.000018256 2 6 0.001740059 -0.000044274 -0.000120119 3 6 -0.000469890 0.001803495 0.000032500 4 6 0.002346266 -0.000406687 0.000109298 5 6 0.000430537 0.001183888 -0.000048605 6 6 -0.000610525 -0.000852041 -0.000012397 7 1 -0.000719675 0.000222720 0.001024185 8 1 0.000222111 -0.000043311 -0.000010518 9 1 -0.000346666 -0.000095949 -0.000003647 10 6 0.000870974 -0.001605592 0.000045062 11 6 -0.002827083 0.001171615 0.001189491 12 1 -0.000203286 -0.000160493 -0.000002211 13 1 0.000049672 0.000196819 0.000012538 14 1 0.000494986 -0.000506391 -0.000597471 15 8 0.002367040 -0.003569088 0.000102853 16 16 0.000693174 0.000893451 -0.003876785 17 8 -0.003061409 0.002046412 0.002385185 18 1 0.000622882 -0.000267641 0.000622932 19 1 -0.000472738 0.000120222 -0.000870547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876785 RMS 0.001248164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463387 RMS 0.000696819 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 5 6 7 8 9 DE= -2.27D-04 DEPred=-1.50D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 2.1592D+00 2.7852D-01 Trust test= 1.52D+00 RLast= 9.28D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00905 0.01808 0.01821 0.01860 0.02017 Eigenvalues --- 0.02020 0.02124 0.02155 0.02200 0.02290 Eigenvalues --- 0.02598 0.04402 0.05462 0.06433 0.07884 Eigenvalues --- 0.08330 0.10028 0.12499 0.12587 0.13282 Eigenvalues --- 0.14377 0.16000 0.16000 0.16052 0.16468 Eigenvalues --- 0.22001 0.22583 0.24009 0.24298 0.24642 Eigenvalues --- 0.26583 0.33654 0.33684 0.33731 0.33872 Eigenvalues --- 0.36999 0.37193 0.37232 0.39297 0.39882 Eigenvalues --- 0.40802 0.41163 0.42981 0.44740 0.47737 Eigenvalues --- 0.48455 0.51909 0.55075 0.61947 0.67647 Eigenvalues --- 1.14612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.58318456D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09291 -1.09291 Iteration 1 RMS(Cart)= 0.01474042 RMS(Int)= 0.00091243 Iteration 2 RMS(Cart)= 0.00066519 RMS(Int)= 0.00041977 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00041976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 0.00094 -0.00081 -0.00002 -0.00082 2.62473 R2 2.64972 0.00002 0.00207 -0.00216 -0.00007 2.64965 R3 2.05793 -0.00007 0.00030 -0.00056 -0.00025 2.05768 R4 2.67238 0.00000 -0.00013 0.00028 0.00015 2.67253 R5 2.05923 -0.00010 0.00080 0.00007 0.00087 2.06010 R6 2.64921 -0.00082 0.00210 -0.00076 0.00102 2.65023 R7 2.79917 -0.00039 -0.00183 0.00066 -0.00121 2.79796 R8 2.66276 0.00029 0.00075 0.00021 0.00095 2.66371 R9 2.83483 -0.00126 -0.00046 -0.00144 -0.00219 2.83264 R10 2.62679 0.00083 -0.00055 -0.00024 -0.00079 2.62600 R11 2.05962 -0.00003 0.00070 -0.00008 0.00062 2.06025 R12 2.05633 -0.00005 0.00045 -0.00054 -0.00010 2.05624 R13 2.09918 -0.00115 0.00306 -0.00059 0.00247 2.10165 R14 3.53935 0.00029 0.01234 0.00270 0.01532 3.55467 R15 2.09880 -0.00091 0.00408 0.00044 0.00452 2.10333 R16 2.10041 -0.00087 0.00177 -0.00100 0.00077 2.10118 R17 2.69472 0.00012 0.00226 0.00283 0.00509 2.69981 R18 2.10146 -0.00081 0.00363 -0.00004 0.00359 2.10505 R19 3.00127 -0.00335 -0.02110 -0.01396 -0.03481 2.96646 R20 2.71924 -0.00346 0.01152 0.00201 0.01353 2.73277 A1 2.09193 -0.00013 0.00008 -0.00004 0.00003 2.09196 A2 2.10003 -0.00016 0.00269 0.00056 0.00325 2.10328 A3 2.09122 0.00029 -0.00277 -0.00051 -0.00328 2.08794 A4 2.11458 -0.00003 -0.00065 -0.00001 -0.00068 2.11389 A5 2.09014 -0.00034 0.00418 -0.00052 0.00367 2.09381 A6 2.07847 0.00037 -0.00353 0.00053 -0.00299 2.07548 A7 2.07205 0.00024 0.00102 0.00016 0.00118 2.07322 A8 2.03903 -0.00076 0.00471 -0.00012 0.00468 2.04371 A9 2.17211 0.00052 -0.00574 -0.00005 -0.00590 2.16621 A10 2.08974 0.00012 -0.00066 -0.00074 -0.00129 2.08846 A11 2.15927 0.00048 0.00045 0.00222 0.00231 2.16159 A12 2.03417 -0.00060 0.00021 -0.00148 -0.00103 2.03314 A13 2.11079 0.00000 -0.00051 0.00040 -0.00017 2.11061 A14 2.08324 0.00026 -0.00131 0.00044 -0.00084 2.08240 A15 2.08915 -0.00026 0.00183 -0.00084 0.00102 2.09017 A16 2.08728 -0.00019 0.00073 0.00023 0.00093 2.08822 A17 2.09357 0.00030 -0.00277 -0.00059 -0.00335 2.09023 A18 2.10233 -0.00010 0.00204 0.00036 0.00241 2.10474 A19 1.92941 0.00013 0.00292 0.00064 0.00363 1.93304 A20 2.08408 -0.00123 -0.00011 -0.00436 -0.00393 2.08016 A21 1.92594 -0.00001 -0.00206 -0.00172 -0.00419 1.92175 A22 1.83570 0.00067 -0.00471 0.00143 -0.00356 1.83214 A23 1.82491 -0.00025 0.00803 0.00205 0.01013 1.83505 A24 1.84435 0.00082 -0.00303 0.00293 -0.00021 1.84414 A25 1.93753 0.00041 0.00078 0.00268 0.00356 1.94109 A26 2.02607 -0.00128 0.00539 -0.00354 0.00170 2.02778 A27 1.93509 0.00063 -0.00254 0.00190 -0.00072 1.93438 A28 1.83492 0.00028 0.00213 0.00179 0.00399 1.83891 A29 1.89817 -0.00003 -0.00431 -0.00043 -0.00474 1.89342 A30 1.82410 -0.00001 -0.00190 -0.00260 -0.00452 1.81958 A31 2.36696 0.00137 -0.00373 0.00253 -0.00042 2.36654 A32 1.75740 0.00013 0.00345 0.00278 0.00504 1.76244 A33 1.71063 0.00120 -0.00573 0.00374 -0.00474 1.70589 A34 2.80365 -0.00154 -0.00348 -0.01367 -0.01853 2.78512 D1 -0.00034 -0.00001 -0.00039 -0.00030 -0.00071 -0.00105 D2 3.14088 -0.00001 -0.00076 -0.00060 -0.00140 3.13948 D3 -3.14138 -0.00001 -0.00005 -0.00008 -0.00014 -3.14153 D4 -0.00017 0.00000 -0.00043 -0.00038 -0.00083 -0.00100 D5 -0.00021 0.00000 0.00130 0.00079 0.00208 0.00187 D6 3.14150 0.00001 0.00114 0.00085 0.00201 -3.13967 D7 3.14084 -0.00001 0.00096 0.00058 0.00152 -3.14083 D8 -0.00063 0.00001 0.00081 0.00064 0.00144 0.00081 D9 0.00079 0.00002 -0.00169 -0.00086 -0.00251 -0.00172 D10 3.13867 -0.00003 -0.00474 -0.00336 -0.00820 3.13047 D11 -3.14043 0.00002 -0.00131 -0.00056 -0.00182 3.14093 D12 -0.00255 -0.00003 -0.00436 -0.00305 -0.00752 -0.01007 D13 -0.00069 -0.00002 0.00284 0.00151 0.00433 0.00364 D14 3.13987 -0.00006 0.00422 0.00190 0.00607 -3.13724 D15 -3.13827 0.00004 0.00613 0.00421 0.01043 -3.12784 D16 0.00229 0.00000 0.00751 0.00460 0.01217 0.01447 D17 0.98757 -0.00025 -0.00641 -0.01024 -0.01680 0.97077 D18 3.11961 -0.00018 -0.01045 -0.01115 -0.02163 3.09798 D19 -1.02257 -0.00002 -0.01667 -0.01210 -0.02881 -1.05138 D20 -2.15797 -0.00030 -0.00964 -0.01290 -0.02281 -2.18078 D21 -0.02592 -0.00023 -0.01369 -0.01380 -0.02764 -0.05357 D22 2.11508 -0.00007 -0.01991 -0.01476 -0.03482 2.08026 D23 0.00015 0.00000 -0.00198 -0.00105 -0.00304 -0.00288 D24 3.14157 -0.00001 -0.00182 -0.00097 -0.00279 3.13878 D25 -3.14048 0.00004 -0.00327 -0.00140 -0.00466 3.13805 D26 0.00094 0.00003 -0.00310 -0.00133 -0.00441 -0.00347 D27 -2.07211 0.00039 -0.00280 0.00551 0.00273 -2.06938 D28 0.02163 0.00016 0.00451 0.00742 0.01212 0.03375 D29 2.09913 -0.00027 0.00387 0.00295 0.00682 2.10595 D30 1.06848 0.00035 -0.00146 0.00588 0.00442 1.07290 D31 -3.12097 0.00012 0.00585 0.00779 0.01382 -3.10715 D32 -1.04346 -0.00031 0.00521 0.00332 0.00851 -1.03495 D33 0.00031 0.00001 -0.00012 -0.00012 -0.00021 0.00009 D34 -3.14141 -0.00001 0.00004 -0.00018 -0.00014 -3.14155 D35 -3.14111 0.00002 -0.00028 -0.00019 -0.00046 -3.14157 D36 0.00036 0.00000 -0.00013 -0.00026 -0.00038 -0.00003 D37 0.02271 0.00026 0.00783 0.01014 0.01821 0.04092 D38 3.07644 -0.00071 -0.01757 -0.01851 -0.03717 3.03927 D39 2.20046 0.00013 0.00758 0.00910 0.01721 2.21767 D40 -1.02899 -0.00083 -0.01783 -0.01954 -0.03818 -1.06717 D41 -2.15793 0.00045 0.01342 0.01310 0.02695 -2.13098 D42 0.89580 -0.00052 -0.01199 -0.01554 -0.02843 0.86737 D43 -0.02221 -0.00007 -0.01060 -0.01032 -0.02121 -0.04342 D44 2.12614 -0.00015 -0.00458 -0.00780 -0.01245 2.11369 D45 -2.15930 -0.00007 -0.00930 -0.00862 -0.01799 -2.17729 D46 0.00083 -0.00013 0.00423 0.00167 0.00595 0.00677 D47 -2.87558 0.00161 0.08014 0.07927 0.15812 -2.71746 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.071655 0.001800 NO RMS Displacement 0.014904 0.001200 NO Predicted change in Energy=-2.260355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460617 -0.064255 -0.012915 2 6 0 -0.071906 -0.041110 -0.024013 3 6 0 0.638788 1.181551 -0.014094 4 6 0 -0.084451 2.382963 0.005204 5 6 0 -1.493543 2.348725 0.018721 6 6 0 -2.178733 1.139811 0.009768 7 1 0 2.480568 0.500971 -0.874792 8 1 0 -1.997786 -1.011381 -0.020646 9 1 0 0.488174 -0.976263 -0.039650 10 6 0 2.117275 1.102209 -0.012586 11 6 0 0.551471 3.740338 0.011824 12 1 0 -2.050086 3.286041 0.036375 13 1 0 -3.266611 1.119767 0.020247 14 1 0 0.282882 4.306049 0.930595 15 8 0 1.978704 3.768123 -0.046084 16 16 0 3.121198 2.691884 -0.071182 17 8 0 4.430743 2.101478 0.095491 18 1 0 0.229409 4.333012 -0.874676 19 1 0 2.470299 0.557043 0.891299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388947 0.000000 3 C 2.441216 1.414243 0.000000 4 C 2.807675 2.424282 1.402440 0.000000 5 C 2.413412 2.781041 2.431092 1.409573 0.000000 6 C 1.402135 2.415457 2.817931 2.435460 1.389618 7 H 4.073727 2.744595 2.143862 3.300850 4.472821 8 H 1.088879 2.156490 3.429361 3.896549 3.397958 9 H 2.151803 1.090158 2.163215 3.407977 3.871195 10 C 3.763237 2.469783 1.480616 2.547204 3.820051 11 C 4.303956 3.832654 2.560408 1.498969 2.473605 12 H 3.402116 3.871276 3.414889 2.163387 1.090235 13 H 2.159774 3.399372 3.906038 3.423745 2.157338 14 H 4.798912 4.464856 3.283534 2.165535 2.796125 15 O 5.149481 4.326170 2.913203 2.485540 3.751719 16 S 5.347216 4.203260 2.906325 3.221405 4.628356 17 O 6.277760 4.987867 3.903486 4.524861 5.929941 18 H 4.789027 4.466247 3.292400 2.162264 2.775630 19 H 4.081141 2.767380 2.136394 3.262805 4.436616 6 7 8 9 10 6 C 0.000000 7 H 4.785358 0.000000 8 H 2.159003 4.803377 0.000000 9 H 3.404791 2.617120 2.486280 0.000000 10 C 4.296231 1.112146 4.626128 2.640976 0.000000 11 C 3.770512 3.873113 5.392458 4.717307 3.067909 12 H 2.150247 5.395708 4.298119 4.961429 4.705148 13 H 1.088113 5.849279 2.480601 4.300620 5.384015 14 H 4.114916 4.750565 5.863562 5.374601 3.810404 15 O 4.918885 3.407772 6.217458 4.973019 2.669723 16 S 5.523111 2.419978 6.318284 4.515430 1.881053 17 O 6.679620 2.703009 7.143484 5.003460 2.522370 18 H 4.096086 4.444351 5.852546 5.380765 3.839964 19 H 4.767622 1.767011 4.822384 2.673297 1.113032 11 12 13 14 15 11 C 0.000000 12 H 2.641039 0.000000 13 H 4.630897 2.484540 0.000000 14 H 1.111894 2.698663 4.855926 0.000000 15 O 1.428678 4.058368 5.876352 2.029552 0.000000 16 S 2.776625 5.206416 6.579058 3.415425 1.569781 17 O 4.212080 6.588462 7.760069 4.770984 2.968206 18 H 1.113942 2.668756 4.831975 1.806263 2.016358 19 H 3.819522 5.349038 5.829882 4.340666 3.381033 16 17 18 19 16 S 0.000000 17 O 1.446122 0.000000 18 H 3.420723 4.855119 0.000000 19 H 2.430552 2.619528 4.732673 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 2.984625 -1.122766 0.009779 2 6 0 1.663244 -1.550588 0.019555 3 6 0 0.594907 -0.623992 0.006874 4 6 0 0.890120 0.746869 -0.013827 5 6 0 2.234381 1.170793 -0.025985 6 6 0 3.274137 0.248943 -0.014316 7 1 0 -0.928442 -1.863210 0.867043 8 1 0 3.799559 -1.844875 0.019638 9 1 0 1.436174 -2.616704 0.036287 10 6 0 -0.778204 -1.177869 0.004138 11 6 0 -0.151105 1.825138 -0.023373 12 1 0 2.457406 2.237809 -0.044741 13 1 0 4.309893 0.582275 -0.023757 14 1 0 -0.078881 2.446121 -0.942869 15 8 0 -1.510503 1.389292 0.033169 16 16 0 -2.242922 0.001090 0.059067 17 8 0 -3.290451 -0.981817 -0.107797 18 1 0 -0.039606 2.491352 0.862401 19 1 0 -0.934358 -1.809185 -0.899132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3636190 0.6592237 0.5192328 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 337.5782058724 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000141 -0.000050 -0.001259 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.454372194890E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9987 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 -0.001160018 -0.000229809 0.000014258 2 6 0.002481675 0.000014662 -0.000180249 3 6 -0.000411810 0.002847379 -0.000014751 4 6 0.001844880 -0.001182623 0.000172188 5 6 0.000676375 0.001569424 -0.000151870 6 6 -0.000872195 -0.000872246 -0.000002524 7 1 -0.000917633 0.000748503 0.002241986 8 1 0.000476342 -0.000307854 -0.000009996 9 1 -0.000708638 -0.000043115 0.000009405 10 6 0.002348709 -0.000956833 0.000573502 11 6 -0.003272528 0.002958064 0.001492563 12 1 -0.000211584 -0.000363605 -0.000021183 13 1 -0.000036799 0.000505740 0.000015386 14 1 0.000800718 -0.000980914 -0.000730871 15 8 -0.003539037 0.000345894 0.000432296 16 16 0.010276359 -0.008377615 -0.005620334 17 8 -0.008409392 0.004455117 0.003059188 18 1 0.001047371 -0.000720444 0.001119864 19 1 -0.000412795 0.000590275 -0.002398858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276359 RMS 0.002624831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009081479 RMS 0.001272473 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.80D-04 DEPred=-2.26D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.1592D+00 5.8875D-01 Trust test= 1.68D+00 RLast= 1.96D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.01812 0.01823 0.01844 0.02016 Eigenvalues --- 0.02020 0.02125 0.02156 0.02200 0.02290 Eigenvalues --- 0.02586 0.04414 0.05473 0.06447 0.07888 Eigenvalues --- 0.08181 0.09518 0.12468 0.12592 0.13294 Eigenvalues --- 0.14151 0.16000 0.16002 0.16044 0.16527 Eigenvalues --- 0.22002 0.22597 0.23734 0.24047 0.24614 Eigenvalues --- 0.26133 0.33654 0.33685 0.33742 0.33871 Eigenvalues --- 0.36988 0.37221 0.37232 0.39414 0.39945 Eigenvalues --- 0.40716 0.41655 0.42121 0.44674 0.47487 Eigenvalues --- 0.48452 0.51051 0.54179 0.62791 0.88554 Eigenvalues --- 1.89752 RFO step: Lambda=-7.21335902D-04 EMin= 2.52462177D-03 Quartic linear search produced a step of 1.73024. Iteration 1 RMS(Cart)= 0.03893034 RMS(Int)= 0.02775997 Iteration 2 RMS(Cart)= 0.01760314 RMS(Int)= 0.00703645 Iteration 3 RMS(Cart)= 0.00477826 RMS(Int)= 0.00435007 Iteration 4 RMS(Cart)= 0.00020067 RMS(Int)= 0.00434733 Iteration 5 RMS(Cart)= 0.00000322 RMS(Int)= 0.00434733 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00434733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00099 -0.00141 0.00023 -0.00099 2.62374 R2 2.64965 0.00042 -0.00012 0.00072 0.00079 2.65044 R3 2.05768 0.00003 -0.00043 -0.00019 -0.00062 2.05706 R4 2.67253 -0.00017 0.00026 -0.00052 -0.00026 2.67227 R5 2.06010 -0.00033 0.00150 0.00039 0.00189 2.06199 R6 2.65023 -0.00060 0.00177 0.00112 -0.00051 2.64972 R7 2.79796 -0.00003 -0.00209 0.00044 -0.00221 2.79575 R8 2.66371 0.00012 0.00164 0.00076 0.00221 2.66592 R9 2.83264 -0.00100 -0.00379 -0.00174 -0.00863 2.82401 R10 2.62600 0.00088 -0.00137 0.00018 -0.00118 2.62481 R11 2.06025 -0.00020 0.00108 0.00038 0.00146 2.06171 R12 2.05624 0.00003 -0.00017 -0.00003 -0.00020 2.05604 R13 2.10165 -0.00244 0.00427 0.00061 0.00488 2.10653 R14 3.55467 -0.00239 0.02651 0.00782 0.03744 3.59211 R15 2.10333 -0.00237 0.00783 0.00275 0.01058 2.11390 R16 2.10118 -0.00130 0.00133 -0.00110 0.00023 2.10140 R17 2.69981 -0.00049 0.00881 0.00621 0.01505 2.71486 R18 2.10505 -0.00158 0.00621 0.00135 0.00756 2.11261 R19 2.96646 0.00346 -0.06024 -0.03195 -0.08955 2.87691 R20 2.73277 -0.00908 0.02341 0.00849 0.03190 2.76468 A1 2.09196 -0.00016 0.00005 -0.00002 -0.00006 2.09190 A2 2.10328 -0.00050 0.00562 0.00124 0.00690 2.11019 A3 2.08794 0.00066 -0.00567 -0.00122 -0.00685 2.08109 A4 2.11389 0.00017 -0.00118 -0.00059 -0.00206 2.11183 A5 2.09381 -0.00074 0.00636 0.00163 0.00813 2.10193 A6 2.07548 0.00056 -0.00517 -0.00103 -0.00607 2.06942 A7 2.07322 -0.00002 0.00204 0.00124 0.00332 2.07654 A8 2.04371 -0.00178 0.00810 0.00121 0.01039 2.05411 A9 2.16621 0.00180 -0.01020 -0.00251 -0.01402 2.15219 A10 2.08846 0.00033 -0.00223 -0.00097 -0.00198 2.08647 A11 2.16159 0.00045 0.00400 0.00305 0.00333 2.16492 A12 2.03314 -0.00078 -0.00178 -0.00209 -0.00136 2.03178 A13 2.11061 0.00005 -0.00030 -0.00012 -0.00108 2.10953 A14 2.08240 0.00035 -0.00146 0.00009 -0.00104 2.08136 A15 2.09017 -0.00040 0.00176 0.00003 0.00212 2.09229 A16 2.08822 -0.00038 0.00161 0.00045 0.00179 2.09001 A17 2.09023 0.00071 -0.00579 -0.00126 -0.00692 2.08331 A18 2.10474 -0.00033 0.00418 0.00081 0.00512 2.10987 A19 1.93304 0.00035 0.00628 0.00267 0.00925 1.94228 A20 2.08016 -0.00119 -0.00680 -0.00741 -0.00800 2.07216 A21 1.92175 0.00024 -0.00725 -0.00447 -0.01557 1.90618 A22 1.83214 0.00048 -0.00616 0.00029 -0.00865 1.82349 A23 1.83505 -0.00058 0.01753 0.00632 0.02450 1.85955 A24 1.84414 0.00074 -0.00036 0.00451 0.00281 1.84695 A25 1.94109 0.00050 0.00617 0.00515 0.01306 1.95415 A26 2.02778 -0.00209 0.00295 -0.00411 -0.00255 2.02523 A27 1.93438 0.00092 -0.00124 0.00188 -0.00067 1.93370 A28 1.83891 0.00053 0.00690 0.00465 0.01213 1.85104 A29 1.89342 0.00013 -0.00820 -0.00158 -0.00983 1.88360 A30 1.81958 0.00004 -0.00782 -0.00651 -0.01422 1.80536 A31 2.36654 0.00136 -0.00073 0.00257 0.01076 2.37730 A32 1.76244 -0.00036 0.00872 0.00627 0.00164 1.76407 A33 1.70589 0.00197 -0.00820 0.00490 -0.03542 1.67047 A34 2.78512 -0.00220 -0.03206 -0.04084 -0.07972 2.70541 D1 -0.00105 -0.00002 -0.00124 -0.00087 -0.00232 -0.00337 D2 3.13948 0.00000 -0.00243 -0.00158 -0.00425 3.13523 D3 -3.14153 -0.00002 -0.00025 -0.00022 -0.00056 3.14110 D4 -0.00100 0.00000 -0.00144 -0.00093 -0.00248 -0.00348 D5 0.00187 -0.00002 0.00360 0.00162 0.00517 0.00704 D6 -3.13967 0.00001 0.00347 0.00182 0.00536 -3.13432 D7 -3.14083 -0.00002 0.00262 0.00098 0.00345 -3.13739 D8 0.00081 0.00001 0.00249 0.00118 0.00363 0.00444 D9 -0.00172 0.00007 -0.00434 -0.00140 -0.00535 -0.00707 D10 3.13047 -0.00003 -0.01419 -0.00849 -0.02342 3.10705 D11 3.14093 0.00005 -0.00316 -0.00070 -0.00346 3.13746 D12 -0.01007 -0.00005 -0.01301 -0.00779 -0.02154 -0.03161 D13 0.00364 -0.00007 0.00749 0.00289 0.01007 0.01371 D14 -3.13724 -0.00016 0.01051 0.00361 0.01388 -3.12336 D15 -3.12784 0.00006 0.01804 0.01049 0.02907 -3.09877 D16 0.01447 -0.00003 0.02106 0.01121 0.03288 0.04735 D17 0.97077 -0.00040 -0.02907 -0.02472 -0.05525 0.91552 D18 3.09798 -0.00037 -0.03743 -0.02781 -0.06541 3.03257 D19 -1.05138 -0.00005 -0.04985 -0.03135 -0.08124 -1.13261 D20 -2.18078 -0.00051 -0.03947 -0.03220 -0.07406 -2.25484 D21 -0.05357 -0.00048 -0.04783 -0.03529 -0.08422 -0.13779 D22 2.08026 -0.00016 -0.06025 -0.03883 -0.10005 1.98021 D23 -0.00288 0.00002 -0.00525 -0.00219 -0.00736 -0.01024 D24 3.13878 0.00000 -0.00483 -0.00207 -0.00680 3.13198 D25 3.13805 0.00011 -0.00806 -0.00285 -0.01088 3.12717 D26 -0.00347 0.00009 -0.00763 -0.00272 -0.01033 -0.01380 D27 -2.06938 0.00074 0.00472 0.01272 0.01713 -2.05226 D28 0.03375 0.00031 0.02097 0.02002 0.04216 0.07591 D29 2.10595 -0.00039 0.01179 0.00999 0.02124 2.12719 D30 1.07290 0.00066 0.00765 0.01341 0.02083 1.09373 D31 -3.10715 0.00022 0.02391 0.02071 0.04587 -3.06129 D32 -1.03495 -0.00048 0.01472 0.01068 0.02494 -1.01001 D33 0.00009 0.00002 -0.00037 -0.00009 -0.00034 -0.00025 D34 -3.14155 -0.00001 -0.00024 -0.00030 -0.00053 3.14111 D35 -3.14157 0.00004 -0.00080 -0.00022 -0.00090 3.14072 D36 -0.00003 0.00001 -0.00067 -0.00042 -0.00108 -0.00111 D37 0.04092 0.00054 0.03151 0.02643 0.05863 0.09955 D38 3.03927 -0.00127 -0.06432 -0.05053 -0.12282 2.91644 D39 2.21767 0.00058 0.02977 0.02501 0.05803 2.27569 D40 -1.06717 -0.00123 -0.06606 -0.05195 -0.12343 -1.19060 D41 -2.13098 0.00042 0.04663 0.03392 0.08284 -2.04814 D42 0.86737 -0.00139 -0.04919 -0.04304 -0.09862 0.76875 D43 -0.04342 -0.00005 -0.03670 -0.02719 -0.06772 -0.11114 D44 2.11369 -0.00036 -0.02155 -0.01964 -0.04291 2.07079 D45 -2.17729 0.00002 -0.03113 -0.02224 -0.05497 -2.23226 D46 0.00677 -0.00034 0.01029 0.00431 0.01709 0.02386 D47 -2.71746 0.00249 0.27359 0.19197 0.44986 -2.26760 Item Value Threshold Converged? Maximum Force 0.009081 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.233516 0.001800 NO RMS Displacement 0.045751 0.001200 NO Predicted change in Energy=-4.795019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465369 -0.065940 -0.027792 2 6 0 -0.077281 -0.050298 -0.053944 3 6 0 0.637835 1.169488 -0.033282 4 6 0 -0.076751 2.375276 0.005703 5 6 0 -1.486798 2.347496 0.040260 6 6 0 -2.176420 1.141904 0.023963 7 1 0 2.498835 0.457496 -0.844718 8 1 0 -2.014314 -1.005795 -0.044208 9 1 0 0.485421 -0.984543 -0.088227 10 6 0 2.115569 1.099934 -0.018280 11 6 0 0.561769 3.726395 0.008012 12 1 0 -2.037776 3.288331 0.079672 13 1 0 -3.263872 1.120101 0.051054 14 1 0 0.334189 4.292398 0.937758 15 8 0 1.991530 3.748445 -0.130703 16 16 0 3.107753 2.714018 -0.171840 17 8 0 4.392295 2.133046 0.219063 18 1 0 0.207051 4.334465 -0.860450 19 1 0 2.452111 0.624738 0.936843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388422 0.000000 3 C 2.439218 1.414107 0.000000 4 C 2.808722 2.426308 1.402169 0.000000 5 C 2.414491 2.782989 2.430469 1.410744 0.000000 6 C 1.402555 2.415326 2.814973 2.435190 1.388991 7 H 4.081210 2.742181 2.151437 3.321858 4.498951 8 H 1.088548 2.159899 3.430142 3.897215 3.395581 9 H 2.157097 1.091157 2.160116 3.407821 3.874099 10 C 3.765962 2.476469 1.479445 2.536403 3.812726 11 C 4.300277 3.830879 2.558371 1.494401 2.469621 12 H 3.404458 3.873995 3.414843 2.164431 1.091009 13 H 2.155812 3.396354 3.902931 3.425677 2.159770 14 H 4.813087 4.473453 3.284461 2.170933 2.811430 15 O 5.148813 4.326236 2.914275 2.486360 3.753751 16 S 5.353725 4.218980 2.916379 3.207387 4.614025 17 O 6.261686 4.981831 3.884339 4.480689 5.885720 18 H 4.780573 4.467375 3.299524 2.160830 2.761965 19 H 4.093190 2.799135 2.128260 3.213494 4.391669 6 7 8 9 10 6 C 0.000000 7 H 4.804273 0.000000 8 H 2.154888 4.811502 0.000000 9 H 3.408777 2.589516 2.500213 0.000000 10 C 4.292402 1.114729 4.635806 2.647134 0.000000 11 C 3.765306 3.894236 5.388187 4.712539 3.051767 12 H 2.151621 5.426691 4.295977 4.965095 4.695631 13 H 1.088008 5.869434 2.467774 4.301875 5.379925 14 H 4.130834 4.750725 5.877974 5.377882 3.778775 15 O 4.918311 3.405514 6.217481 4.967026 2.653796 16 S 5.516554 2.432168 6.331578 4.534641 1.900862 17 O 6.645935 2.743044 7.139067 5.007739 2.511401 18 H 4.081123 4.503711 5.841155 5.381976 3.848880 19 H 4.745957 1.790003 4.854899 2.740149 1.118629 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.629271 2.491054 0.000000 14 H 1.112016 2.714900 4.878089 0.000000 15 O 1.436643 4.060944 5.878816 2.045549 0.000000 16 S 2.745776 5.183586 6.571747 3.378631 1.522394 17 O 4.154062 6.534519 7.724712 4.652693 2.914709 18 H 1.117945 2.649052 4.817705 1.803187 2.015022 19 H 3.749186 5.290421 5.805382 4.235247 3.333067 16 17 18 19 16 S 0.000000 17 O 1.463005 0.000000 18 H 3.393244 4.850553 0.000000 19 H 2.454412 2.560179 4.693893 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 2.997052 -1.098661 0.027705 2 6 0 1.682584 -1.545099 0.051836 3 6 0 0.602783 -0.632669 0.017195 4 6 0 0.876115 0.741658 -0.033712 5 6 0 2.215369 1.183868 -0.066088 6 6 0 3.266428 0.276308 -0.035996 7 1 0 -0.919614 -1.914973 0.833703 8 1 0 3.827103 -1.802375 0.054891 9 1 0 1.462259 -2.612895 0.095343 10 6 0 -0.767716 -1.189651 0.000963 11 6 0 -0.175188 1.803584 -0.051303 12 1 0 2.422470 2.253932 -0.114810 13 1 0 4.299411 0.616986 -0.061401 14 1 0 -0.144218 2.404072 -0.986735 15 8 0 -1.531630 1.350420 0.085260 16 16 0 -2.240728 0.004205 0.135952 17 8 0 -3.257221 -0.974482 -0.250439 18 1 0 -0.046941 2.503323 0.811089 19 1 0 -0.922570 -1.758872 -0.949479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3792595 0.6604393 0.5224455 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 337.9613210706 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000512 -0.000063 -0.003335 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.461875830726E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9987 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 -0.000923475 -0.000220166 0.000008533 2 6 0.003218817 -0.000205769 -0.000460359 3 6 0.000602487 0.004050681 -0.000091030 4 6 -0.000637122 -0.002698301 0.000487426 5 6 0.000797725 0.002003435 -0.000466972 6 6 -0.001067126 -0.000885827 0.000029572 7 1 -0.001401536 0.001971616 0.004916731 8 1 0.000995313 -0.000865712 -0.000025683 9 1 -0.001512450 0.000072858 0.000051162 10 6 0.003991986 0.000792882 0.000267995 11 6 -0.002382712 0.007131071 0.002063285 12 1 -0.000167287 -0.000847493 -0.000067741 13 1 -0.000175850 0.001139998 0.000036725 14 1 0.001638710 -0.002092705 -0.000785993 15 8 -0.021243545 0.016644304 0.001046350 16 16 0.031885491 -0.037960751 -0.004802181 17 8 -0.016068005 0.011991477 0.001694136 18 1 0.002008380 -0.001531043 0.001978736 19 1 0.000440199 0.001509443 -0.005880690 ------------------------------------------------------------------- Cartesian Forces: Max 0.037960751 RMS 0.008193533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025620068 RMS 0.003712860 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.50D-04 DEPred=-4.80D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 2.1592D+00 1.7305D+00 Trust test= 1.56D+00 RLast= 5.77D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.01813 0.01825 0.01843 0.02018 Eigenvalues --- 0.02021 0.02126 0.02158 0.02200 0.02292 Eigenvalues --- 0.02790 0.04444 0.05530 0.06505 0.07876 Eigenvalues --- 0.08121 0.09436 0.12426 0.12617 0.13287 Eigenvalues --- 0.14137 0.16000 0.16004 0.16044 0.16519 Eigenvalues --- 0.22002 0.22595 0.23643 0.24160 0.24611 Eigenvalues --- 0.25958 0.33654 0.33685 0.33741 0.33870 Eigenvalues --- 0.36928 0.37223 0.37232 0.39410 0.39938 Eigenvalues --- 0.40674 0.41593 0.42029 0.44681 0.47536 Eigenvalues --- 0.48456 0.50761 0.53475 0.62785 0.98063 Eigenvalues --- 2.19236 RFO step: Lambda=-1.24738181D-03 EMin= 2.64390987D-03 Quartic linear search produced a step of -0.08186. Iteration 1 RMS(Cart)= 0.02749107 RMS(Int)= 0.00216639 Iteration 2 RMS(Cart)= 0.00191237 RMS(Int)= 0.00070223 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00070214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62374 0.00064 0.00008 0.00086 0.00097 2.62471 R2 2.65044 0.00097 -0.00007 0.00007 0.00005 2.65049 R3 2.05706 0.00025 0.00005 -0.00058 -0.00053 2.05653 R4 2.67227 -0.00009 0.00002 -0.00044 -0.00042 2.67185 R5 2.06199 -0.00084 -0.00015 0.00032 0.00017 2.06216 R6 2.64972 0.00134 0.00004 0.00030 -0.00013 2.64959 R7 2.79575 0.00095 0.00018 0.00280 0.00287 2.79862 R8 2.66592 -0.00012 -0.00018 0.00128 0.00107 2.66699 R9 2.82401 0.00103 0.00071 -0.00334 -0.00305 2.82096 R10 2.62481 0.00066 0.00010 0.00060 0.00070 2.62551 R11 2.06171 -0.00065 -0.00012 0.00037 0.00025 2.06196 R12 2.05604 0.00015 0.00002 -0.00032 -0.00031 2.05573 R13 2.10653 -0.00526 -0.00040 0.00143 0.00103 2.10756 R14 3.59211 -0.00784 -0.00306 0.00449 0.00188 3.59399 R15 2.11390 -0.00553 -0.00087 0.00515 0.00429 2.11819 R16 2.10140 -0.00206 -0.00002 -0.00241 -0.00243 2.09897 R17 2.71486 -0.00301 -0.00123 0.00903 0.00778 2.72264 R18 2.11261 -0.00301 -0.00062 0.00154 0.00092 2.11353 R19 2.87691 0.02562 0.00733 -0.03991 -0.03222 2.84469 R20 2.76468 -0.01842 -0.00261 0.01370 0.01109 2.77577 A1 2.09190 0.00000 0.00000 0.00010 0.00009 2.09200 A2 2.11019 -0.00133 -0.00057 0.00142 0.00086 2.11104 A3 2.08109 0.00133 0.00056 -0.00152 -0.00095 2.08014 A4 2.11183 0.00067 0.00017 -0.00124 -0.00113 2.11070 A5 2.10193 -0.00163 -0.00067 0.00124 0.00060 2.10254 A6 2.06942 0.00096 0.00050 0.00000 0.00052 2.06994 A7 2.07654 -0.00088 -0.00027 0.00202 0.00177 2.07831 A8 2.05411 -0.00370 -0.00085 0.00234 0.00172 2.05582 A9 2.15219 0.00457 0.00115 -0.00473 -0.00391 2.14828 A10 2.08647 0.00051 0.00016 -0.00122 -0.00089 2.08559 A11 2.16492 0.00063 -0.00027 0.00329 0.00244 2.16736 A12 2.03178 -0.00114 0.00011 -0.00207 -0.00157 2.03021 A13 2.10953 0.00026 0.00009 -0.00040 -0.00041 2.10912 A14 2.08136 0.00046 0.00009 0.00100 0.00113 2.08249 A15 2.09229 -0.00072 -0.00017 -0.00060 -0.00072 2.09157 A16 2.09001 -0.00055 -0.00015 0.00070 0.00052 2.09053 A17 2.08331 0.00145 0.00057 -0.00159 -0.00101 2.08231 A18 2.10987 -0.00090 -0.00042 0.00089 0.00048 2.11035 A19 1.94228 0.00135 -0.00076 0.00321 0.00269 1.94497 A20 2.07216 -0.00057 0.00065 -0.00840 -0.00694 2.06522 A21 1.90618 0.00050 0.00127 -0.01162 -0.01100 1.89518 A22 1.82349 -0.00035 0.00071 0.00491 0.00512 1.82861 A23 1.85955 -0.00136 -0.00201 0.00766 0.00571 1.86525 A24 1.84695 0.00022 -0.00023 0.00665 0.00635 1.85330 A25 1.95415 0.00085 -0.00107 0.01159 0.01090 1.96505 A26 2.02523 -0.00328 0.00021 -0.00983 -0.00994 2.01530 A27 1.93370 0.00125 0.00005 0.00281 0.00254 1.93625 A28 1.85104 0.00091 -0.00099 0.00605 0.00518 1.85622 A29 1.88360 0.00060 0.00080 -0.00141 -0.00065 1.88294 A30 1.80536 -0.00021 0.00116 -0.01038 -0.00913 1.79623 A31 2.37730 -0.00011 -0.00088 0.00767 0.00793 2.38522 A32 1.76407 -0.00143 -0.00013 0.00332 0.00124 1.76531 A33 1.67047 0.00601 0.00290 -0.00099 -0.00286 1.66761 A34 2.70541 -0.00735 0.00653 -0.08849 -0.08118 2.62423 D1 -0.00337 -0.00010 0.00019 -0.00165 -0.00150 -0.00487 D2 3.13523 -0.00004 0.00035 -0.00325 -0.00291 3.13232 D3 3.14110 -0.00007 0.00005 -0.00030 -0.00029 3.14081 D4 -0.00348 -0.00001 0.00020 -0.00190 -0.00170 -0.00518 D5 0.00704 -0.00008 -0.00042 0.00236 0.00191 0.00895 D6 -3.13432 0.00003 -0.00044 0.00273 0.00229 -3.13202 D7 -3.13739 -0.00011 -0.00028 0.00104 0.00072 -3.13666 D8 0.00444 0.00000 -0.00030 0.00141 0.00111 0.00555 D9 -0.00707 0.00027 0.00044 -0.00140 -0.00085 -0.00791 D10 3.10705 -0.00017 0.00192 -0.01603 -0.01418 3.09287 D11 3.13746 0.00022 0.00028 0.00017 0.00054 3.13800 D12 -0.03161 -0.00023 0.00176 -0.01446 -0.01279 -0.04440 D13 0.01371 -0.00027 -0.00082 0.00369 0.00274 0.01645 D14 -3.12336 -0.00055 -0.00114 0.00672 0.00543 -3.11793 D15 -3.09877 0.00035 -0.00238 0.01906 0.01672 -3.08205 D16 0.04735 0.00006 -0.00269 0.02209 0.01941 0.06676 D17 0.91552 -0.00115 0.00452 -0.04195 -0.03774 0.87778 D18 3.03257 -0.00089 0.00535 -0.03894 -0.03377 2.99880 D19 -1.13261 -0.00059 0.00665 -0.04605 -0.03951 -1.17213 D20 -2.25484 -0.00171 0.00606 -0.05714 -0.05155 -2.30639 D21 -0.13779 -0.00145 0.00689 -0.05413 -0.04758 -0.18537 D22 1.98021 -0.00116 0.00819 -0.06124 -0.05332 1.92689 D23 -0.01024 0.00009 0.00060 -0.00301 -0.00235 -0.01259 D24 3.13198 0.00002 0.00056 -0.00255 -0.00197 3.13001 D25 3.12717 0.00036 0.00089 -0.00579 -0.00482 3.12234 D26 -0.01380 0.00028 0.00085 -0.00534 -0.00444 -0.01824 D27 -2.05226 0.00166 -0.00140 0.02018 0.01874 -2.03352 D28 0.07591 0.00104 -0.00345 0.03033 0.02698 0.10289 D29 2.12719 -0.00055 -0.00174 0.01217 0.01029 2.13748 D30 1.09373 0.00138 -0.00171 0.02313 0.02135 1.11508 D31 -3.06129 0.00076 -0.00375 0.03327 0.02959 -3.03169 D32 -1.01001 -0.00083 -0.00204 0.01511 0.01290 -0.99711 D33 -0.00025 0.00008 0.00003 -0.00003 0.00002 -0.00023 D34 3.14111 -0.00003 0.00004 -0.00040 -0.00038 3.14074 D35 3.14072 0.00016 0.00007 -0.00049 -0.00036 3.14035 D36 -0.00111 0.00005 0.00009 -0.00086 -0.00075 -0.00187 D37 0.09955 0.00104 -0.00480 0.03321 0.02858 0.12814 D38 2.91644 -0.00474 0.01005 -0.08472 -0.07631 2.84013 D39 2.27569 0.00216 -0.00475 0.03583 0.03166 2.30736 D40 -1.19060 -0.00362 0.01010 -0.08210 -0.07323 -1.26384 D41 -2.04814 0.00059 -0.00678 0.04899 0.04273 -2.00541 D42 0.76875 -0.00519 0.00807 -0.06894 -0.06217 0.70658 D43 -0.11114 -0.00071 0.00554 -0.05539 -0.05055 -0.16170 D44 2.07079 -0.00114 0.00351 -0.04218 -0.03907 2.03172 D45 -2.23226 -0.00022 0.00450 -0.04574 -0.04164 -2.27389 D46 0.02386 -0.00019 -0.00140 0.02244 0.02155 0.04541 D47 -2.26760 0.00071 -0.03683 0.20530 0.16536 -2.10224 Item Value Threshold Converged? Maximum Force 0.025620 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.139609 0.001800 NO RMS Displacement 0.027861 0.001200 NO Predicted change in Energy=-6.240062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467017 -0.066048 -0.036100 2 6 0 -0.078592 -0.053524 -0.071564 3 6 0 0.638141 1.164971 -0.046459 4 6 0 -0.072427 2.372567 0.005468 5 6 0 -1.482754 2.347501 0.051733 6 6 0 -2.174828 1.142947 0.031446 7 1 0 2.506414 0.422968 -0.823297 8 1 0 -2.019023 -1.003714 -0.056135 9 1 0 0.482224 -0.988607 -0.115419 10 6 0 2.117302 1.095629 -0.023327 11 6 0 0.566044 3.721927 0.006985 12 1 0 -2.032455 3.288660 0.103098 13 1 0 -3.261867 1.122259 0.067857 14 1 0 0.371291 4.285028 0.944379 15 8 0 1.994202 3.731773 -0.182890 16 16 0 3.099814 2.711152 -0.227806 17 8 0 4.364376 2.175153 0.292941 18 1 0 0.195862 4.340229 -0.848330 19 1 0 2.439073 0.656085 0.956305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388935 0.000000 3 C 2.438690 1.413884 0.000000 4 C 2.809529 2.427321 1.402102 0.000000 5 C 2.415199 2.784205 2.430271 1.411309 0.000000 6 C 1.402580 2.415857 2.814134 2.435720 1.389363 7 H 4.080070 2.733935 2.155108 3.337396 4.514750 8 H 1.088268 2.160642 3.429841 3.897731 3.395565 9 H 2.157997 1.091246 2.160317 3.408775 3.875397 10 C 3.767891 2.478877 1.480966 2.535017 3.812247 11 C 4.299297 3.830895 2.558530 1.492789 2.467513 12 H 3.404874 3.875343 3.415334 2.165749 1.091142 13 H 2.155079 3.396343 3.901917 3.426323 2.160260 14 H 4.824166 4.478568 3.284467 2.176223 2.826360 15 O 5.140529 4.317098 2.906198 2.480700 3.749731 16 S 5.348415 4.215461 2.912627 3.198776 4.605466 17 O 6.255909 4.983957 3.875627 4.450486 5.854640 18 H 4.779138 4.470319 3.304673 2.161629 2.756597 19 H 4.094372 2.810461 2.123171 3.187167 4.365761 6 7 8 9 10 6 C 0.000000 7 H 4.812794 0.000000 8 H 2.154089 4.806614 0.000000 9 H 3.409549 2.567290 2.501995 0.000000 10 C 4.292741 1.115273 4.638697 2.650661 0.000000 11 C 3.763524 3.916317 5.386858 4.712870 3.050371 12 H 2.151625 5.447177 4.295348 4.966526 4.695302 13 H 1.087845 5.878455 2.465724 4.302042 5.380008 14 H 4.145943 4.753835 5.889433 5.380215 3.762616 15 O 4.912105 3.408911 6.208613 4.957078 2.643836 16 S 5.508932 2.437729 6.327100 4.533501 1.901856 17 O 6.625332 2.787142 7.139666 5.024663 2.512914 18 H 4.076369 4.547990 5.838751 5.386618 3.860050 19 H 4.730802 1.796068 4.863598 2.771797 1.120899 11 12 13 14 15 11 C 0.000000 12 H 2.636125 0.000000 13 H 4.627621 2.491183 0.000000 14 H 1.110729 2.734684 4.896043 0.000000 15 O 1.440759 4.061048 5.873559 2.051991 0.000000 16 S 2.738026 5.175249 6.563763 3.360944 1.505345 17 O 4.111157 6.495798 7.701872 4.562968 2.875275 18 H 1.118434 2.641289 4.811509 1.802118 2.011729 19 H 3.716024 5.258610 5.788555 4.176733 3.309914 16 17 18 19 16 S 0.000000 17 O 1.468873 0.000000 18 H 3.387016 4.833896 0.000000 19 H 2.462113 2.540553 4.675641 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 3.001626 -1.084825 0.035775 2 6 0 1.689983 -1.540488 0.068985 3 6 0 0.604751 -0.635298 0.024589 4 6 0 0.867161 0.740304 -0.044341 5 6 0 2.203721 1.191395 -0.088129 6 6 0 3.261069 0.290954 -0.048796 7 1 0 -0.909189 -1.952922 0.809662 8 1 0 3.837170 -1.781229 0.070655 9 1 0 1.476788 -2.609187 0.125989 10 6 0 -0.764355 -1.199406 0.000299 11 6 0 -0.188635 1.795387 -0.066992 12 1 0 2.404452 2.261966 -0.152749 13 1 0 4.291716 0.637343 -0.083278 14 1 0 -0.188986 2.378393 -1.012414 15 8 0 -1.537779 1.325909 0.120592 16 16 0 -2.235080 -0.006911 0.179127 17 8 0 -3.241689 -0.944762 -0.335422 18 1 0 -0.053968 2.513833 0.779528 19 1 0 -0.912879 -1.734943 -0.973126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880436 0.6615183 0.5251698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2148823080 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001114 -0.000083 -0.001642 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.473213595027E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9986 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 -0.000370995 -0.000054873 -0.000007391 2 6 0.002645835 -0.000091436 -0.000660502 3 6 0.001963131 0.003989626 0.000209017 4 6 -0.002439066 -0.002947017 0.000625425 5 6 0.000806661 0.001559891 -0.000669234 6 6 -0.000768538 -0.000588874 0.000054888 7 1 -0.001434766 0.002731554 0.005521307 8 1 0.001018414 -0.001053274 -0.000044752 9 1 -0.001564182 0.000162530 0.000042597 10 6 0.002809896 0.000547431 0.000024104 11 6 -0.000104365 0.007473410 0.001826428 12 1 -0.000036536 -0.000902915 -0.000072332 13 1 -0.000266145 0.001235339 0.000051912 14 1 0.001650224 -0.002505344 -0.000456833 15 8 -0.029866511 0.025606178 0.001296757 16 16 0.040721766 -0.048823302 -0.002614612 17 8 -0.017806212 0.013542734 -0.000197523 18 1 0.001913239 -0.001637353 0.002017342 19 1 0.001128150 0.001755694 -0.006946599 ------------------------------------------------------------------- Cartesian Forces: Max 0.048823302 RMS 0.010540030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036261622 RMS 0.004731218 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.13D-03 DEPred=-6.24D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.9103D+00 8.3037D-01 Trust test= 1.82D+00 RLast= 2.77D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.01815 0.01833 0.01845 0.02020 Eigenvalues --- 0.02021 0.02126 0.02159 0.02201 0.02292 Eigenvalues --- 0.03119 0.04390 0.05213 0.05634 0.06572 Eigenvalues --- 0.07873 0.08610 0.12502 0.12552 0.13203 Eigenvalues --- 0.13415 0.16000 0.16004 0.16054 0.16426 Eigenvalues --- 0.22001 0.22581 0.23911 0.24268 0.24616 Eigenvalues --- 0.26110 0.33654 0.33685 0.33741 0.33865 Eigenvalues --- 0.37009 0.37222 0.37234 0.39248 0.39848 Eigenvalues --- 0.40905 0.41324 0.42004 0.44704 0.47651 Eigenvalues --- 0.48461 0.50650 0.54378 0.62860 1.13587 Eigenvalues --- 1.60380 RFO step: Lambda=-5.29224698D-03 EMin= 7.90462418D-04 Quartic linear search produced a step of 1.00998. Iteration 1 RMS(Cart)= 0.06918164 RMS(Int)= 0.01404885 Iteration 2 RMS(Cart)= 0.01549446 RMS(Int)= 0.00495767 Iteration 3 RMS(Cart)= 0.00046957 RMS(Int)= 0.00493523 Iteration 4 RMS(Cart)= 0.00000614 RMS(Int)= 0.00493522 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00493522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 0.00008 0.00098 0.00739 0.00856 2.63326 R2 2.65049 0.00094 0.00005 -0.00125 -0.00094 2.64956 R3 2.05653 0.00039 -0.00053 -0.00171 -0.00225 2.05428 R4 2.67185 -0.00018 -0.00043 -0.00078 -0.00129 2.67056 R5 2.06216 -0.00094 0.00017 -0.00208 -0.00191 2.06025 R6 2.64959 0.00213 -0.00013 0.00186 -0.00088 2.64871 R7 2.79862 0.00049 0.00290 0.01656 0.01827 2.81689 R8 2.66699 -0.00049 0.00108 0.00287 0.00376 2.67075 R9 2.82096 0.00197 -0.00308 -0.00141 -0.00633 2.81463 R10 2.62551 0.00017 0.00071 0.00636 0.00715 2.63267 R11 2.06196 -0.00076 0.00025 -0.00094 -0.00069 2.06127 R12 2.05573 0.00024 -0.00031 -0.00128 -0.00159 2.05414 R13 2.10756 -0.00611 0.00104 -0.00446 -0.00342 2.10414 R14 3.59399 -0.00893 0.00190 -0.05164 -0.04723 3.54675 R15 2.11819 -0.00644 0.00433 0.00173 0.00606 2.12425 R16 2.09897 -0.00195 -0.00246 -0.01318 -0.01564 2.08333 R17 2.72264 -0.00448 0.00786 0.01239 0.02016 2.74280 R18 2.11353 -0.00308 0.00093 -0.00926 -0.00833 2.10520 R19 2.84469 0.03626 -0.03254 -0.01694 -0.04731 2.79738 R20 2.77577 -0.02034 0.01120 -0.00174 0.00946 2.78523 A1 2.09200 0.00005 0.00010 0.00026 0.00032 2.09231 A2 2.11104 -0.00148 0.00086 -0.00718 -0.00629 2.10475 A3 2.08014 0.00143 -0.00096 0.00690 0.00596 2.08610 A4 2.11070 0.00093 -0.00114 -0.00148 -0.00303 2.10767 A5 2.10254 -0.00176 0.00061 -0.01135 -0.01053 2.09200 A6 2.06994 0.00083 0.00053 0.01282 0.01355 2.08349 A7 2.07831 -0.00131 0.00179 0.00327 0.00534 2.08365 A8 2.05582 -0.00414 0.00174 -0.01259 -0.00896 2.04687 A9 2.14828 0.00543 -0.00394 0.00835 0.00139 2.14967 A10 2.08559 0.00049 -0.00090 -0.00232 -0.00232 2.08327 A11 2.16736 0.00078 0.00247 0.01283 0.01201 2.17937 A12 2.03021 -0.00127 -0.00158 -0.01048 -0.00968 2.02053 A13 2.10912 0.00041 -0.00042 0.00086 -0.00016 2.10896 A14 2.08249 0.00030 0.00114 0.00736 0.00880 2.09130 A15 2.09157 -0.00071 -0.00073 -0.00822 -0.00864 2.08293 A16 2.09053 -0.00057 0.00053 -0.00052 -0.00013 2.09040 A17 2.08231 0.00156 -0.00102 0.00668 0.00574 2.08804 A18 2.11035 -0.00099 0.00049 -0.00617 -0.00561 2.10474 A19 1.94497 0.00176 0.00272 -0.00130 0.00327 1.94825 A20 2.06522 0.00004 -0.00701 -0.02707 -0.03028 2.03494 A21 1.89518 0.00068 -0.01111 -0.02558 -0.04018 1.85500 A22 1.82861 -0.00098 0.00517 0.03744 0.04018 1.86879 A23 1.86525 -0.00151 0.00576 -0.01230 -0.00722 1.85804 A24 1.85330 -0.00030 0.00642 0.03199 0.03742 1.89072 A25 1.96505 0.00048 0.01101 0.02784 0.04224 2.00729 A26 2.01530 -0.00280 -0.01004 -0.04252 -0.05517 1.96013 A27 1.93625 0.00096 0.00257 0.01653 0.01489 1.95114 A28 1.85622 0.00100 0.00523 0.00474 0.01061 1.86683 A29 1.88294 0.00085 -0.00066 0.01097 0.00930 1.89224 A30 1.79623 -0.00038 -0.00923 -0.01913 -0.02706 1.76917 A31 2.38522 -0.00207 0.00801 0.01629 0.02977 2.41499 A32 1.76531 -0.00170 0.00125 0.01735 0.00724 1.77255 A33 1.66761 0.00645 -0.00289 0.07554 0.03950 1.70711 A34 2.62423 -0.00830 -0.08199 -0.21114 -0.28916 2.33507 D1 -0.00487 -0.00011 -0.00151 -0.00396 -0.00555 -0.01042 D2 3.13232 -0.00005 -0.00294 -0.00482 -0.00758 3.12474 D3 3.14081 -0.00007 -0.00029 -0.00171 -0.00220 3.13862 D4 -0.00518 -0.00001 -0.00172 -0.00257 -0.00422 -0.00941 D5 0.00895 -0.00007 0.00193 -0.00137 0.00032 0.00927 D6 -3.13202 0.00004 0.00232 0.00187 0.00411 -3.12792 D7 -3.13666 -0.00011 0.00073 -0.00362 -0.00303 -3.13970 D8 0.00555 -0.00001 0.00112 -0.00037 0.00076 0.00631 D9 -0.00791 0.00028 -0.00086 0.00814 0.00797 0.00006 D10 3.09287 -0.00022 -0.01432 -0.01735 -0.03167 3.06120 D11 3.13800 0.00023 0.00054 0.00905 0.01005 -3.13513 D12 -0.04440 -0.00028 -0.01292 -0.01645 -0.02959 -0.07399 D13 0.01645 -0.00026 0.00277 -0.00704 -0.00520 0.01125 D14 -3.11793 -0.00060 0.00549 -0.01222 -0.00728 -3.12521 D15 -3.08205 0.00052 0.01688 0.02041 0.03714 -3.04491 D16 0.06676 0.00018 0.01960 0.01522 0.03506 0.10181 D17 0.87778 -0.00131 -0.03812 -0.06392 -0.10377 0.77401 D18 2.99880 -0.00109 -0.03411 -0.03464 -0.06961 2.92919 D19 -1.17213 -0.00091 -0.03991 -0.03234 -0.07281 -1.24494 D20 -2.30639 -0.00201 -0.05206 -0.09067 -0.14494 -2.45133 D21 -0.18537 -0.00180 -0.04805 -0.06140 -0.11079 -0.29615 D22 1.92689 -0.00162 -0.05385 -0.05909 -0.11399 1.81290 D23 -0.01259 0.00008 -0.00237 0.00188 0.00011 -0.01248 D24 3.13001 -0.00001 -0.00199 0.00110 -0.00054 3.12947 D25 3.12234 0.00039 -0.00487 0.00676 0.00210 3.12444 D26 -0.01824 0.00031 -0.00449 0.00598 0.00144 -0.01680 D27 -2.03352 0.00185 0.01893 0.05008 0.06827 -1.96525 D28 0.10289 0.00138 0.02725 0.04579 0.07232 0.17521 D29 2.13748 -0.00027 0.01039 0.00472 0.01290 2.15037 D30 1.11508 0.00152 0.02157 0.04502 0.06622 1.18131 D31 -3.03169 0.00105 0.02989 0.04073 0.07027 -2.96142 D32 -0.99711 -0.00060 0.01303 -0.00034 0.01086 -0.98625 D33 -0.00023 0.00009 0.00002 0.00241 0.00241 0.00218 D34 3.14074 -0.00002 -0.00038 -0.00088 -0.00142 3.13932 D35 3.14035 0.00017 -0.00037 0.00321 0.00307 -3.13976 D36 -0.00187 0.00006 -0.00076 -0.00008 -0.00076 -0.00262 D37 0.12814 0.00098 0.02887 0.04223 0.07007 0.19820 D38 2.84013 -0.00581 -0.07708 -0.15127 -0.23655 2.60358 D39 2.30736 0.00253 0.03198 0.05310 0.08643 2.39378 D40 -1.26384 -0.00426 -0.07396 -0.14039 -0.22019 -1.48403 D41 -2.00541 0.00031 0.04316 0.06838 0.11361 -1.89180 D42 0.70658 -0.00649 -0.06279 -0.12511 -0.19301 0.51357 D43 -0.16170 -0.00097 -0.05106 -0.06867 -0.12646 -0.28815 D44 2.03172 -0.00151 -0.03946 -0.05826 -0.10197 1.92975 D45 -2.27389 -0.00035 -0.04205 -0.05233 -0.09917 -2.37306 D46 0.04541 0.00006 0.02176 0.02428 0.05315 0.09856 D47 -2.10224 -0.00051 0.16700 0.09186 0.23131 -1.87094 Item Value Threshold Converged? Maximum Force 0.036262 0.000450 NO RMS Force 0.004731 0.000300 NO Maximum Displacement 0.369933 0.001800 NO RMS Displacement 0.078677 0.001200 NO Predicted change in Energy=-5.111111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468364 -0.063582 -0.052317 2 6 0 -0.076171 -0.057886 -0.111529 3 6 0 0.643386 1.158143 -0.086061 4 6 0 -0.056288 2.369612 -0.000101 5 6 0 -1.467561 2.351103 0.073289 6 6 0 -2.168276 1.147305 0.046253 7 1 0 2.516524 0.311873 -0.764578 8 1 0 -2.019253 -1.000466 -0.074877 9 1 0 0.468453 -1.000386 -0.172269 10 6 0 2.130959 1.070999 -0.047035 11 6 0 0.575252 3.718445 0.015218 12 1 0 -2.019016 3.288930 0.151850 13 1 0 -3.253642 1.137539 0.105068 14 1 0 0.478275 4.267718 0.966163 15 8 0 1.990682 3.667676 -0.302000 16 16 0 3.074468 2.661485 -0.367591 17 8 0 4.248770 2.370913 0.474375 18 1 0 0.189339 4.365135 -0.805707 19 1 0 2.398242 0.702400 0.980735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393463 0.000000 3 C 2.439926 1.413202 0.000000 4 C 2.813737 2.430136 1.401638 0.000000 5 C 2.417950 2.788073 2.429947 1.413301 0.000000 6 C 1.402085 2.419563 2.814795 2.440630 1.393148 7 H 4.065417 2.699123 2.164534 3.382023 4.553396 8 H 1.087079 2.159946 3.427735 3.900801 3.399902 9 H 2.154821 1.090235 2.167322 3.414950 3.878264 10 C 3.773913 2.479912 1.490634 2.544140 3.821320 11 C 4.299378 3.834201 2.563210 1.489439 2.458878 12 H 3.403562 3.878813 3.418367 2.172679 1.090776 13 H 2.157471 3.401805 3.901767 3.428139 2.159591 14 H 4.856630 4.492180 3.286927 2.195957 2.873484 15 O 5.094077 4.264735 2.856499 2.442580 3.719361 16 S 5.306854 4.169781 2.872186 3.165734 4.573919 17 O 6.236168 4.994744 3.844957 4.331126 5.730419 18 H 4.788434 4.485030 3.317957 2.165974 2.752140 19 H 4.074870 2.809590 2.103634 3.125117 4.299548 6 7 8 9 10 6 C 0.000000 7 H 4.827293 0.000000 8 H 2.156340 4.771918 0.000000 9 H 3.407738 2.503488 2.489612 0.000000 10 C 4.300924 1.113464 4.638534 2.658993 0.000000 11 C 3.760142 3.997669 5.385879 4.723762 3.071330 12 H 2.149415 5.502166 4.295384 4.968983 4.709677 13 H 1.087002 5.893457 2.475311 4.301353 5.387160 14 H 4.193738 4.774792 5.922429 5.389717 3.738575 15 O 4.875498 3.428105 6.158141 4.911702 2.612932 16 S 5.472693 2.447361 6.280251 4.498751 1.876862 17 O 6.546678 2.962317 7.138346 5.106330 2.539049 18 H 4.079046 4.674015 5.848219 5.409988 3.898307 19 H 4.682338 1.792378 4.850601 2.820103 1.124107 11 12 13 14 15 11 C 0.000000 12 H 2.633131 0.000000 13 H 4.618396 2.480922 0.000000 14 H 1.102453 2.803139 4.946383 0.000000 15 O 1.451429 4.053036 5.836971 2.062926 0.000000 16 S 2.740399 5.158205 6.526162 3.331532 1.480309 17 O 3.939721 6.342863 7.612082 4.249278 2.717226 18 H 1.114026 2.636658 4.806350 1.797915 1.996248 19 H 3.654045 5.185494 5.735847 4.049442 3.256436 16 17 18 19 16 S 0.000000 17 O 1.473880 0.000000 18 H 3.379103 4.700480 0.000000 19 H 2.472504 2.542595 4.635326 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 3.008705 -1.040392 0.039213 2 6 0 1.702605 -1.523220 0.091368 3 6 0 0.602223 -0.637813 0.042860 4 6 0 0.832870 0.740962 -0.058966 5 6 0 2.161479 1.218308 -0.124997 6 6 0 3.239910 0.337757 -0.075211 7 1 0 -0.861440 -2.078981 0.725455 8 1 0 3.853191 -1.723736 0.079506 9 1 0 1.522957 -2.596065 0.164451 10 6 0 -0.759573 -1.242355 -0.002200 11 6 0 -0.231833 1.781746 -0.099010 12 1 0 2.349347 2.288941 -0.215789 13 1 0 4.260157 0.709021 -0.128437 14 1 0 -0.324088 2.317466 -1.058122 15 8 0 -1.542521 1.241305 0.211902 16 16 0 -2.204668 -0.080460 0.288159 17 8 0 -3.193466 -0.776044 -0.554910 18 1 0 -0.106005 2.533566 0.713386 19 1 0 -0.869835 -1.694897 -1.025267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4126690 0.6679088 0.5366120 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 339.2170686882 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008617 -0.000315 -0.004789 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.526424875885E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9985 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 0.003072957 0.001098689 -0.000138517 2 6 -0.002611351 0.001127754 -0.001400155 3 6 0.007150383 0.000823921 0.001403495 4 6 -0.010467549 -0.002646088 0.002283553 5 6 0.000462708 -0.002406396 -0.001285313 6 6 0.001783261 0.001525547 0.000150409 7 1 -0.000835426 0.004350338 0.004423412 8 1 0.000327098 -0.001226342 -0.000048943 9 1 -0.000537753 0.000598834 -0.000069354 10 6 -0.005979265 -0.003008657 0.001081934 11 6 0.011526198 0.002525002 -0.002307326 12 1 0.000744986 -0.000490104 -0.000086025 13 1 -0.000562751 0.000764650 0.000014387 14 1 0.000911695 -0.002896600 0.002241482 15 8 -0.048669806 0.048632210 0.000426929 16 16 0.054596952 -0.059843334 0.003980650 17 8 -0.014494235 0.009053411 -0.004331837 18 1 -0.000401713 -0.000436187 0.000808737 19 1 0.003983611 0.002453354 -0.007147520 ------------------------------------------------------------------- Cartesian Forces: Max 0.059843334 RMS 0.014602401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058724856 RMS 0.006595379 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.32D-03 DEPred=-5.11D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 2.9103D+00 2.0250D+00 Trust test= 1.04D+00 RLast= 6.75D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.01631 0.01819 0.01876 0.02000 Eigenvalues --- 0.02021 0.02043 0.02122 0.02156 0.02201 Eigenvalues --- 0.02292 0.03808 0.04813 0.06066 0.06798 Eigenvalues --- 0.07804 0.08659 0.12244 0.12446 0.12864 Eigenvalues --- 0.13088 0.16000 0.16004 0.16060 0.16399 Eigenvalues --- 0.22001 0.22561 0.23674 0.24329 0.24643 Eigenvalues --- 0.26349 0.33654 0.33685 0.33741 0.33862 Eigenvalues --- 0.37066 0.37222 0.37236 0.39015 0.39800 Eigenvalues --- 0.41009 0.41107 0.41906 0.44710 0.47580 Eigenvalues --- 0.48461 0.50513 0.54479 0.62815 1.09692 Eigenvalues --- 1.22736 RFO step: Lambda=-8.82173583D-03 EMin= 5.55339962D-03 Quartic linear search produced a step of 0.29317. Iteration 1 RMS(Cart)= 0.05171397 RMS(Int)= 0.00693478 Iteration 2 RMS(Cart)= 0.00833253 RMS(Int)= 0.00071502 Iteration 3 RMS(Cart)= 0.00011814 RMS(Int)= 0.00071000 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00071000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 -0.00332 0.00251 0.00737 0.00992 2.64318 R2 2.64956 -0.00025 -0.00027 -0.00279 -0.00299 2.64657 R3 2.05428 0.00089 -0.00066 -0.00047 -0.00113 2.05315 R4 2.67056 -0.00114 -0.00038 -0.00157 -0.00198 2.66858 R5 2.06025 -0.00078 -0.00056 -0.00455 -0.00511 2.05513 R6 2.64871 0.00374 -0.00026 0.00587 0.00525 2.65396 R7 2.81689 -0.00236 0.00536 0.01693 0.02199 2.83888 R8 2.67075 -0.00257 0.00110 -0.00047 0.00060 2.67135 R9 2.81463 0.00538 -0.00186 0.01309 0.01120 2.82583 R10 2.63267 -0.00293 0.00210 0.00676 0.00889 2.64156 R11 2.06127 -0.00080 -0.00020 -0.00294 -0.00315 2.05812 R12 2.05414 0.00056 -0.00047 -0.00075 -0.00122 2.05292 R13 2.10414 -0.00611 -0.00100 -0.01496 -0.01596 2.08818 R14 3.54675 -0.00637 -0.01385 -0.09590 -0.10979 3.43696 R15 2.12425 -0.00639 0.00178 -0.01235 -0.01058 2.11368 R16 2.08333 0.00041 -0.00459 -0.01516 -0.01974 2.06359 R17 2.74280 -0.00853 0.00591 -0.00526 0.00099 2.74379 R18 2.10520 -0.00071 -0.00244 -0.01718 -0.01962 2.08558 R19 2.79738 0.05872 -0.01387 0.07916 0.06561 2.86299 R20 2.78523 -0.01581 0.00277 -0.03326 -0.03048 2.75475 A1 2.09231 0.00022 0.00009 0.00013 0.00022 2.09253 A2 2.10475 -0.00104 -0.00184 -0.01513 -0.01697 2.08778 A3 2.08610 0.00082 0.00175 0.01500 0.01675 2.10285 A4 2.10767 0.00158 -0.00089 0.00169 0.00068 2.10835 A5 2.09200 -0.00096 -0.00309 -0.01994 -0.02297 2.06903 A6 2.08349 -0.00062 0.00397 0.01826 0.02230 2.10579 A7 2.08365 -0.00252 0.00157 -0.00079 0.00088 2.08454 A8 2.04687 -0.00337 -0.00263 -0.02535 -0.02745 2.01942 A9 2.14967 0.00585 0.00041 0.02661 0.02620 2.17587 A10 2.08327 0.00017 -0.00068 -0.00182 -0.00242 2.08085 A11 2.17937 0.00046 0.00352 0.01403 0.01697 2.19634 A12 2.02053 -0.00063 -0.00284 -0.01216 -0.01458 2.00596 A13 2.10896 0.00085 -0.00005 0.00341 0.00325 2.11221 A14 2.09130 -0.00083 0.00258 0.00702 0.00965 2.10095 A15 2.08293 -0.00002 -0.00253 -0.01042 -0.01290 2.07003 A16 2.09040 -0.00030 -0.00004 -0.00254 -0.00258 2.08782 A17 2.08804 0.00094 0.00168 0.01469 0.01637 2.10441 A18 2.10474 -0.00064 -0.00165 -0.01215 -0.01380 2.09094 A19 1.94825 0.00183 0.00096 -0.00343 -0.00219 1.94605 A20 2.03494 0.00258 -0.00888 -0.02704 -0.03690 1.99804 A21 1.85500 0.00194 -0.01178 -0.00288 -0.01335 1.84165 A22 1.86879 -0.00285 0.01178 0.03987 0.05192 1.92071 A23 1.85804 -0.00092 -0.00212 -0.03683 -0.04038 1.81765 A24 1.89072 -0.00296 0.01097 0.02842 0.03895 1.92968 A25 2.00729 -0.00262 0.01238 0.00896 0.02030 2.02760 A26 1.96013 0.00254 -0.01617 -0.03376 -0.04987 1.91026 A27 1.95114 -0.00055 0.00436 0.01728 0.02052 1.97165 A28 1.86683 0.00032 0.00311 -0.01138 -0.00860 1.85823 A29 1.89224 0.00175 0.00273 0.01998 0.02167 1.91391 A30 1.76917 -0.00120 -0.00793 -0.00238 -0.00970 1.75947 A31 2.41499 -0.01094 0.00873 -0.01031 -0.00205 2.41294 A32 1.77255 -0.00098 0.00212 0.03691 0.03852 1.81107 A33 1.70711 0.00463 0.01158 0.14363 0.15705 1.86416 A34 2.33507 -0.00587 -0.08477 -0.15311 -0.24090 2.09417 D1 -0.01042 -0.00007 -0.00163 -0.00009 -0.00159 -0.01201 D2 3.12474 -0.00014 -0.00222 0.00190 -0.00010 3.12463 D3 3.13862 0.00004 -0.00064 -0.00053 -0.00117 3.13745 D4 -0.00941 -0.00004 -0.00124 0.00147 0.00032 -0.00909 D5 0.00927 0.00012 0.00009 -0.00461 -0.00458 0.00468 D6 -3.12792 0.00005 0.00120 -0.00382 -0.00269 -3.13060 D7 -3.13970 0.00001 -0.00089 -0.00431 -0.00515 3.13834 D8 0.00631 -0.00006 0.00022 -0.00352 -0.00325 0.00305 D9 0.00006 -0.00013 0.00234 0.00696 0.00930 0.00936 D10 3.06120 -0.00042 -0.00928 0.01457 0.00581 3.06701 D11 -3.13513 -0.00005 0.00295 0.00512 0.00795 -3.12718 D12 -0.07399 -0.00034 -0.00867 0.01272 0.00446 -0.06953 D13 0.01125 0.00027 -0.00152 -0.00907 -0.01075 0.00050 D14 -3.12521 0.00008 -0.00214 -0.02327 -0.02564 3.13233 D15 -3.04491 0.00105 0.01089 -0.01454 -0.00420 -3.04911 D16 0.10181 0.00087 0.01028 -0.02874 -0.01909 0.08273 D17 0.77401 -0.00083 -0.03042 -0.01801 -0.04821 0.72580 D18 2.92919 -0.00110 -0.02041 0.01221 -0.00870 2.92049 D19 -1.24494 -0.00179 -0.02135 0.02935 0.00804 -1.23690 D20 -2.45133 -0.00157 -0.04249 -0.01158 -0.05336 -2.50469 D21 -0.29615 -0.00184 -0.03248 0.01863 -0.01385 -0.31000 D22 1.81290 -0.00254 -0.03342 0.03577 0.00289 1.81579 D23 -0.01248 -0.00023 0.00003 0.00447 0.00471 -0.00777 D24 3.12947 -0.00011 -0.00016 0.00424 0.00418 3.13365 D25 3.12444 -0.00005 0.00061 0.01748 0.01810 -3.14064 D26 -0.01680 0.00006 0.00042 0.01725 0.01758 0.00078 D27 -1.96525 0.00156 0.02001 0.04312 0.06342 -1.90183 D28 0.17521 0.00202 0.02120 0.00717 0.02726 0.20247 D29 2.15037 0.00174 0.00378 -0.00573 -0.00273 2.14765 D30 1.18131 0.00138 0.01941 0.02935 0.04907 1.23037 D31 -2.96142 0.00183 0.02060 -0.00660 0.01291 -2.94851 D32 -0.98625 0.00155 0.00318 -0.01949 -0.01708 -1.00334 D33 0.00218 0.00003 0.00071 0.00243 0.00303 0.00520 D34 3.13932 0.00010 -0.00042 0.00170 0.00122 3.14054 D35 -3.13976 -0.00008 0.00090 0.00266 0.00354 -3.13622 D36 -0.00262 -0.00001 -0.00022 0.00193 0.00174 -0.00089 D37 0.19820 -0.00025 0.02054 0.00744 0.02815 0.22636 D38 2.60358 -0.00506 -0.06935 -0.08078 -0.14838 2.45520 D39 2.39378 0.00172 0.02534 0.01629 0.04043 2.43422 D40 -1.48403 -0.00309 -0.06455 -0.07193 -0.13610 -1.62013 D41 -1.89180 -0.00223 0.03331 0.00748 0.04125 -1.85054 D42 0.51357 -0.00704 -0.05658 -0.08074 -0.13528 0.37829 D43 -0.28815 -0.00059 -0.03707 0.03898 0.00232 -0.28583 D44 1.92975 -0.00194 -0.02989 0.01863 -0.01102 1.91873 D45 -2.37306 -0.00041 -0.02907 0.03567 0.00580 -2.36726 D46 0.09856 0.00056 0.01558 -0.04056 -0.02587 0.07268 D47 -1.87094 -0.00171 0.06781 -0.20465 -0.13368 -2.00462 Item Value Threshold Converged? Maximum Force 0.058725 0.000450 NO RMS Force 0.006595 0.000300 NO Maximum Displacement 0.429035 0.001800 NO RMS Displacement 0.056106 0.001200 NO Predicted change in Energy=-5.809103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467547 -0.058593 -0.053181 2 6 0 -0.070124 -0.055324 -0.113110 3 6 0 0.651521 1.158391 -0.095827 4 6 0 -0.045287 2.374441 -0.006017 5 6 0 -1.456969 2.357287 0.065907 6 6 0 -2.165037 1.152321 0.039595 7 1 0 2.497974 0.226001 -0.740788 8 1 0 -2.003625 -1.003431 -0.071661 9 1 0 0.449909 -1.008842 -0.168673 10 6 0 2.147658 1.026475 -0.064342 11 6 0 0.571473 3.736090 0.034470 12 1 0 -2.015819 3.288863 0.143478 13 1 0 -3.249829 1.162162 0.097062 14 1 0 0.520049 4.259895 0.991267 15 8 0 1.979450 3.639446 -0.306737 16 16 0 3.047626 2.569635 -0.405830 17 8 0 4.192985 2.597948 0.495495 18 1 0 0.208241 4.397501 -0.770902 19 1 0 2.393131 0.646688 0.958679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398711 0.000000 3 C 2.444036 1.412152 0.000000 4 C 2.818634 2.432251 1.404416 0.000000 5 C 2.418837 2.788562 2.430893 1.413617 0.000000 6 C 1.400504 2.422887 2.819818 2.447243 1.397854 7 H 4.034743 2.658619 2.166730 3.409379 4.564506 8 H 1.086481 2.153846 3.424012 3.905050 3.407666 9 H 2.143116 1.087528 2.177809 3.423197 3.875827 10 C 3.774546 2.468041 1.502271 2.574766 3.844654 11 C 4.308701 3.848149 2.582232 1.495367 2.452889 12 H 3.397755 3.877519 3.422116 2.177501 1.089111 13 H 2.165490 3.411300 3.906117 3.427730 2.154911 14 H 4.867314 4.493225 3.289132 2.206608 2.895654 15 O 5.061775 4.229607 2.821970 2.406290 3.686702 16 S 5.236290 4.086130 2.798041 3.124750 4.534204 17 O 6.276932 5.058098 3.868328 4.273690 5.671371 18 H 4.814578 4.509748 3.338272 2.177636 2.763267 19 H 4.052914 2.776541 2.099292 3.140326 4.306560 6 7 8 9 10 6 C 0.000000 7 H 4.817752 0.000000 8 H 2.164647 4.714194 0.000000 9 H 3.398814 2.459009 2.455457 0.000000 10 C 4.315782 1.105016 4.621009 2.652499 0.000000 11 C 3.763559 4.078377 5.394948 4.750834 3.136261 12 H 2.144265 5.526063 4.297700 4.964626 4.743008 13 H 1.086358 5.883505 2.504254 4.297898 5.401604 14 H 4.215731 4.815029 5.933073 5.395366 3.770733 15 O 4.845876 3.479781 6.121802 4.895420 2.629575 16 S 5.420243 2.430419 6.196258 4.428304 1.818763 17 O 6.536217 3.166638 7.189547 5.240294 2.639377 18 H 4.101286 4.758697 5.878040 5.445147 3.952768 19 H 4.677315 1.753898 4.807906 2.790666 1.118511 11 12 13 14 15 11 C 0.000000 12 H 2.627922 0.000000 13 H 4.607752 2.459226 0.000000 14 H 1.092006 2.844693 4.960598 0.000000 15 O 1.451951 4.035812 5.800461 2.049298 0.000000 16 S 2.772330 5.143686 6.472389 3.346267 1.515030 17 O 3.824038 6.257038 7.590502 4.061812 2.574497 18 H 1.103642 2.647944 4.814460 1.794826 1.981736 19 H 3.703647 5.204275 5.731587 4.069983 3.275517 16 17 18 19 16 S 0.000000 17 O 1.457750 0.000000 18 H 3.396539 4.551960 0.000000 19 H 2.447033 2.694704 4.672664 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 3.009740 -1.009664 0.016570 2 6 0 1.704387 -1.510122 0.061140 3 6 0 0.594242 -0.637725 0.035147 4 6 0 0.807182 0.747974 -0.047785 5 6 0 2.130963 1.240656 -0.104183 6 6 0 3.225197 0.371500 -0.069316 7 1 0 -0.799101 -2.174733 0.660383 8 1 0 3.849927 -1.698070 0.041548 9 1 0 1.562147 -2.587127 0.111599 10 6 0 -0.753545 -1.299541 -0.012690 11 6 0 -0.258165 1.796231 -0.095922 12 1 0 2.317546 2.311246 -0.176209 13 1 0 4.234174 0.771580 -0.114868 14 1 0 -0.388832 2.306612 -1.052434 15 8 0 -1.540325 1.197820 0.229856 16 16 0 -2.152455 -0.185242 0.317896 17 8 0 -3.221623 -0.568325 -0.595977 18 1 0 -0.166004 2.541370 0.712965 19 1 0 -0.835012 -1.738815 -1.038101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274735 0.6739836 0.5426425 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 339.6296700681 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012859 -0.001214 -0.002591 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.570369109808E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 0.9983 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 0.005683652 0.002177497 -0.000206049 2 6 -0.008764136 0.002995571 -0.001573181 3 6 0.008748575 -0.002473122 0.001650967 4 6 -0.014491810 -0.000930996 0.004037990 5 6 0.000421693 -0.006880250 -0.001602324 6 6 0.004450674 0.003367073 0.000102480 7 1 0.001161628 0.003020841 -0.001313832 8 1 -0.001167760 -0.000586919 0.000040691 9 1 0.001811654 0.000572940 -0.000236520 10 6 -0.017444305 -0.005757129 0.012035714 11 6 0.022435061 -0.011712833 -0.005442696 12 1 0.001322453 0.000805175 -0.000031487 13 1 -0.000748052 -0.000662690 -0.000057027 14 1 -0.001290861 -0.001160538 0.006324612 15 8 -0.042298251 0.046776299 -0.000925776 16 16 0.044884223 -0.028990478 -0.015151365 17 8 -0.005363106 -0.003991207 0.006305649 18 1 -0.003788354 0.001900445 -0.001777916 19 1 0.004437022 0.001530321 -0.002179933 ------------------------------------------------------------------- Cartesian Forces: Max 0.046776299 RMS 0.012517061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048744468 RMS 0.005979208 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.39D-03 DEPred=-5.81D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 3.4056D+00 1.3945D+00 Trust test= 7.56D-01 RLast= 4.65D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.01801 0.01827 0.01875 0.02016 Eigenvalues --- 0.02024 0.02116 0.02149 0.02201 0.02288 Eigenvalues --- 0.02764 0.04275 0.05305 0.07007 0.07673 Eigenvalues --- 0.08149 0.10000 0.11965 0.12210 0.12498 Eigenvalues --- 0.13256 0.16000 0.16003 0.16056 0.16390 Eigenvalues --- 0.22000 0.22546 0.23364 0.24298 0.24670 Eigenvalues --- 0.26986 0.33654 0.33685 0.33741 0.33874 Eigenvalues --- 0.37068 0.37220 0.37243 0.38745 0.39721 Eigenvalues --- 0.40755 0.41088 0.41884 0.44735 0.47527 Eigenvalues --- 0.48459 0.49095 0.54763 0.63029 0.67249 Eigenvalues --- 1.19677 RFO step: Lambda=-8.25591386D-03 EMin= 5.43512753D-03 Quartic linear search produced a step of -0.11016. Iteration 1 RMS(Cart)= 0.03374151 RMS(Int)= 0.00239642 Iteration 2 RMS(Cart)= 0.00216414 RMS(Int)= 0.00102503 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00102500 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64318 -0.00568 -0.00109 -0.00133 -0.00239 2.64079 R2 2.64657 -0.00239 0.00033 -0.00098 -0.00059 2.64598 R3 2.05315 0.00109 0.00012 0.00226 0.00238 2.05553 R4 2.66858 -0.00196 0.00022 -0.00230 -0.00210 2.66648 R5 2.05513 0.00038 0.00056 -0.00082 -0.00025 2.05488 R6 2.65396 -0.00093 -0.00058 -0.00905 -0.01016 2.64380 R7 2.83888 -0.00559 -0.00242 -0.01170 -0.01434 2.82454 R8 2.67135 -0.00434 -0.00007 -0.00589 -0.00599 2.66536 R9 2.82583 0.00341 -0.00123 0.00393 0.00234 2.82817 R10 2.64156 -0.00543 -0.00098 -0.00130 -0.00225 2.63931 R11 2.05812 0.00001 0.00035 -0.00106 -0.00071 2.05741 R12 2.05292 0.00074 0.00013 0.00128 0.00141 2.05433 R13 2.08818 -0.00102 0.00176 -0.01393 -0.01217 2.07601 R14 3.43696 0.00668 0.01209 0.01408 0.02656 3.46352 R15 2.11368 -0.00154 0.00117 -0.01252 -0.01135 2.10233 R16 2.06359 0.00505 0.00217 0.00241 0.00458 2.06817 R17 2.74379 -0.00884 -0.00011 -0.01348 -0.01349 2.73030 R18 2.08558 0.00368 0.00216 0.00032 0.00249 2.08807 R19 2.86299 0.04874 -0.00723 0.05919 0.05240 2.91539 R20 2.75475 -0.00039 0.00336 -0.01156 -0.00820 2.74655 A1 2.09253 -0.00016 -0.00002 -0.00061 -0.00066 2.09188 A2 2.08778 0.00083 0.00187 -0.00304 -0.00116 2.08661 A3 2.10285 -0.00067 -0.00185 0.00365 0.00182 2.10466 A4 2.10835 0.00154 -0.00007 0.00211 0.00193 2.11028 A5 2.06903 0.00115 0.00253 -0.00072 0.00186 2.07089 A6 2.10579 -0.00269 -0.00246 -0.00139 -0.00379 2.10199 A7 2.08454 -0.00243 -0.00010 -0.00397 -0.00399 2.08055 A8 2.01942 0.00032 0.00302 0.00076 0.00409 2.02351 A9 2.17587 0.00209 -0.00289 0.00331 0.00003 2.17589 A10 2.08085 0.00041 0.00027 0.00556 0.00598 2.08682 A11 2.19634 -0.00173 -0.00187 -0.01561 -0.01808 2.17827 A12 2.00596 0.00132 0.00161 0.01008 0.01213 2.01809 A13 2.11221 0.00083 -0.00036 -0.00060 -0.00107 2.11114 A14 2.10095 -0.00201 -0.00106 -0.00208 -0.00309 2.09786 A15 2.07003 0.00118 0.00142 0.00268 0.00416 2.07418 A16 2.08782 -0.00019 0.00028 -0.00247 -0.00221 2.08560 A17 2.10441 -0.00060 -0.00180 0.00413 0.00234 2.10675 A18 2.09094 0.00079 0.00152 -0.00164 -0.00011 2.09083 A19 1.94605 -0.00008 0.00024 0.01022 0.01042 1.95647 A20 1.99804 0.00640 0.00407 0.00851 0.01327 2.01131 A21 1.84165 0.00149 0.00147 0.01666 0.01768 1.85933 A22 1.92071 -0.00571 -0.00572 -0.02324 -0.02911 1.89161 A23 1.81765 0.00106 0.00445 -0.00604 -0.00177 1.81588 A24 1.92968 -0.00341 -0.00429 -0.00592 -0.01076 1.91892 A25 2.02760 -0.00724 -0.00224 -0.01724 -0.01882 2.00878 A26 1.91026 0.01201 0.00549 0.01868 0.02377 1.93403 A27 1.97165 -0.00200 -0.00226 -0.00386 -0.00655 1.96510 A28 1.85823 -0.00124 0.00095 -0.00116 0.00001 1.85824 A29 1.91391 0.00249 -0.00239 0.01110 0.00867 1.92258 A30 1.75947 -0.00307 0.00107 -0.00529 -0.00404 1.75543 A31 2.41294 -0.01560 0.00023 -0.01825 -0.01708 2.39586 A32 1.81107 -0.00358 -0.00424 -0.01832 -0.02435 1.78672 A33 1.86416 -0.00901 -0.01730 -0.03915 -0.06290 1.80126 A34 2.09417 0.00228 0.02654 -0.11805 -0.09622 1.99795 D1 -0.01201 -0.00005 0.00017 0.00084 0.00104 -0.01098 D2 3.12463 -0.00023 0.00001 -0.00053 -0.00055 3.12408 D3 3.13745 0.00012 0.00013 0.00153 0.00167 3.13912 D4 -0.00909 -0.00007 -0.00003 0.00015 0.00009 -0.00900 D5 0.00468 0.00025 0.00050 0.00282 0.00334 0.00803 D6 -3.13060 0.00008 0.00030 -0.00099 -0.00072 -3.13132 D7 3.13834 0.00010 0.00057 0.00210 0.00269 3.14103 D8 0.00305 -0.00008 0.00036 -0.00171 -0.00138 0.00167 D9 0.00936 -0.00045 -0.00102 -0.00602 -0.00707 0.00229 D10 3.06701 -0.00054 -0.00064 -0.00462 -0.00538 3.06163 D11 -3.12718 -0.00027 -0.00088 -0.00462 -0.00547 -3.13265 D12 -0.06953 -0.00036 -0.00049 -0.00322 -0.00378 -0.07332 D13 0.00050 0.00072 0.00118 0.00743 0.00863 0.00913 D14 3.13233 0.00055 0.00282 0.01176 0.01481 -3.13605 D15 -3.04911 0.00094 0.00046 0.00607 0.00660 -3.04251 D16 0.08273 0.00076 0.00210 0.01040 0.01278 0.09551 D17 0.72580 0.00052 0.00531 -0.04318 -0.03787 0.68793 D18 2.92049 -0.00215 0.00096 -0.05940 -0.05812 2.86238 D19 -1.23690 -0.00149 -0.00089 -0.04986 -0.05059 -1.28749 D20 -2.50469 0.00017 0.00588 -0.04210 -0.03628 -2.54097 D21 -0.31000 -0.00249 0.00153 -0.05832 -0.05653 -0.36653 D22 1.81579 -0.00183 -0.00032 -0.04878 -0.04900 1.76679 D23 -0.00777 -0.00051 -0.00052 -0.00384 -0.00435 -0.01212 D24 3.13365 -0.00024 -0.00046 -0.00038 -0.00079 3.13286 D25 -3.14064 -0.00034 -0.00199 -0.00757 -0.00981 3.13273 D26 0.00078 -0.00007 -0.00194 -0.00412 -0.00626 -0.00548 D27 -1.90183 -0.00035 -0.00699 0.03835 0.03120 -1.87063 D28 0.20247 0.00232 -0.00300 0.03930 0.03627 0.23875 D29 2.14765 0.00463 0.00030 0.04186 0.04186 2.18950 D30 1.23037 -0.00052 -0.00541 0.04251 0.03714 1.26751 D31 -2.94851 0.00215 -0.00142 0.04346 0.04221 -2.90630 D32 -1.00334 0.00446 0.00188 0.04602 0.04779 -0.95554 D33 0.00520 0.00003 -0.00033 -0.00135 -0.00174 0.00347 D34 3.14054 0.00019 -0.00013 0.00244 0.00230 -3.14034 D35 -3.13622 -0.00024 -0.00039 -0.00475 -0.00524 -3.14146 D36 -0.00089 -0.00008 -0.00019 -0.00095 -0.00120 -0.00209 D37 0.22636 0.00179 -0.00310 0.04899 0.04452 0.27087 D38 2.45520 -0.00246 0.01635 -0.12173 -0.10474 2.35045 D39 2.43422 0.00197 -0.00445 0.05012 0.04458 2.47880 D40 -1.62013 -0.00228 0.01499 -0.12060 -0.10468 -1.72481 D41 -1.85054 -0.00200 -0.00454 0.02597 0.02039 -1.83015 D42 0.37829 -0.00625 0.01490 -0.14475 -0.12886 0.24943 D43 -0.28583 0.00195 -0.00026 -0.03724 -0.03870 -0.32453 D44 1.91873 -0.00025 0.00121 -0.04754 -0.04697 1.87176 D45 -2.36726 0.00080 -0.00064 -0.03792 -0.03910 -2.40636 D46 0.07268 -0.00304 0.00285 -0.00599 -0.00121 0.07148 D47 -2.00462 0.01016 0.01473 0.13041 0.14047 -1.86415 Item Value Threshold Converged? Maximum Force 0.048744 0.000450 NO RMS Force 0.005979 0.000300 NO Maximum Displacement 0.190189 0.001800 NO RMS Displacement 0.034636 0.001200 NO Predicted change in Energy=-4.522267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468035 -0.056712 -0.060861 2 6 0 -0.071929 -0.052837 -0.121923 3 6 0 0.651478 1.158329 -0.093852 4 6 0 -0.045516 2.367809 -0.000740 5 6 0 -1.453907 2.355432 0.074433 6 6 0 -2.164567 1.153505 0.042821 7 1 0 2.500549 0.216434 -0.702238 8 1 0 -2.003564 -1.003144 -0.086446 9 1 0 0.449843 -1.004745 -0.185577 10 6 0 2.140208 1.029984 -0.057907 11 6 0 0.592585 3.721177 0.031599 12 1 0 -2.006234 3.290167 0.155370 13 1 0 -3.250049 1.166073 0.100863 14 1 0 0.573968 4.219967 1.005580 15 8 0 1.980440 3.643907 -0.362569 16 16 0 3.066446 2.554377 -0.479250 17 8 0 4.092342 2.614291 0.548541 18 1 0 0.197198 4.395672 -0.749205 19 1 0 2.404525 0.697268 0.970247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.443307 1.411039 0.000000 4 C 2.811667 2.423821 1.399040 0.000000 5 C 2.415976 2.783555 2.427761 1.410450 0.000000 6 C 1.400190 2.421062 2.819364 2.442705 1.396662 7 H 4.029346 2.650833 2.162490 3.406312 4.562483 8 H 1.087741 2.153034 3.423634 3.899310 3.407056 9 H 2.143030 1.087394 2.174387 3.413746 3.870744 10 C 3.768333 2.463767 1.494684 2.563285 3.833013 11 C 4.304318 3.835145 2.566593 1.496605 2.460737 12 H 3.396765 3.872223 3.416179 2.172448 1.088736 13 H 2.167241 3.411133 3.906391 3.423963 2.154390 14 H 4.857679 4.466016 3.253980 2.197028 2.907886 15 O 5.067305 4.235097 2.831333 2.421538 3.694033 16 S 5.249224 4.095686 2.815946 3.154059 4.558480 17 O 6.198662 4.990416 3.791047 4.181427 5.572492 18 H 4.803180 4.500572 3.334104 2.175165 2.750838 19 H 4.077792 2.808615 2.101918 3.120293 4.294123 6 7 8 9 10 6 C 0.000000 7 H 4.816277 0.000000 8 H 2.166510 4.706762 0.000000 9 H 3.397845 2.442050 2.455410 0.000000 10 C 4.307725 1.098578 4.615763 2.648349 0.000000 11 C 3.767620 4.057348 5.391951 4.733063 3.105748 12 H 2.145475 5.522176 4.300116 4.959318 4.727250 13 H 1.087105 5.883550 2.508847 4.299268 5.394311 14 H 4.222519 4.759899 5.925966 5.360213 3.709461 15 O 4.852579 3.483312 6.127284 4.897348 2.636463 16 S 5.440451 2.415770 6.206066 4.427212 1.832818 17 O 6.445042 3.138148 7.116819 5.186921 2.586240 18 H 4.088630 4.772176 5.867693 5.435625 3.947282 19 H 4.684536 1.742880 4.841410 2.837879 1.112503 11 12 13 14 15 11 C 0.000000 12 H 2.637224 0.000000 13 H 4.615105 2.462077 0.000000 14 H 1.094429 2.871380 4.976734 0.000000 15 O 1.444811 4.035711 5.806242 2.044955 0.000000 16 S 2.782513 5.164902 6.493230 3.345349 1.542757 17 O 3.706848 6.148497 7.497230 3.894360 2.519993 18 H 1.104957 2.625931 4.799629 1.803358 1.973471 19 H 3.648043 5.180922 5.740193 3.970088 3.261737 16 17 18 19 16 S 0.000000 17 O 1.453412 0.000000 18 H 3.419916 4.475445 0.000000 19 H 2.447046 2.588733 4.637565 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 3.009575 -0.994292 0.029003 2 6 0 1.707179 -1.499446 0.066921 3 6 0 0.592852 -0.634888 0.023954 4 6 0 0.802813 0.745725 -0.060514 5 6 0 2.119976 1.247489 -0.112316 6 6 0 3.219010 0.386880 -0.066042 7 1 0 -0.795741 -2.187899 0.603894 8 1 0 3.852567 -1.680729 0.065735 9 1 0 1.567034 -2.576248 0.124216 10 6 0 -0.746047 -1.296548 -0.036339 11 6 0 -0.283811 1.773803 -0.106679 12 1 0 2.295109 2.319494 -0.186345 13 1 0 4.226129 0.794191 -0.106125 14 1 0 -0.432284 2.248797 -1.081416 15 8 0 -1.554397 1.194823 0.264631 16 16 0 -2.170665 -0.215869 0.365930 17 8 0 -3.130999 -0.529858 -0.678855 18 1 0 -0.174067 2.543016 0.678941 19 1 0 -0.854209 -1.698784 -1.067925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183949 0.6775600 0.5481688 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 340.2059032248 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002837 0.001247 -0.002214 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.633007801087E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004677523 0.000900253 -0.000118831 2 6 -0.008105611 0.000595395 -0.001386487 3 6 0.007588114 -0.005753562 0.001407535 4 6 -0.010497999 0.003390489 0.003096955 5 6 -0.001278219 -0.005051655 -0.001671438 6 6 0.003081614 0.003064621 0.000010682 7 1 0.000866476 -0.001100902 -0.002985894 8 1 -0.001038283 0.000031813 0.000038575 9 1 0.001628747 0.000167556 -0.000185896 10 6 -0.011077454 -0.000093742 0.003231018 11 6 0.019021119 -0.011046331 -0.005212462 12 1 0.000794967 0.000887758 0.000109426 13 1 -0.000354144 -0.000830126 0.000030894 14 1 -0.000496024 -0.000583896 0.005587194 15 8 -0.033958614 0.041856063 -0.005151158 16 16 0.022490416 -0.029770105 -0.003731410 17 8 0.006381485 -0.000466874 0.007056557 18 1 -0.003775093 0.002285228 -0.001070829 19 1 0.004050981 0.001518019 0.000945567 ------------------------------------------------------------------- Cartesian Forces: Max 0.041856063 RMS 0.009845270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040278512 RMS 0.004895496 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.26D-03 DEPred=-4.52D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 3.4056D+00 1.0138D+00 Trust test= 1.39D+00 RLast= 3.38D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.01786 0.01829 0.01861 0.02016 Eigenvalues --- 0.02021 0.02118 0.02149 0.02201 0.02288 Eigenvalues --- 0.03163 0.04273 0.05030 0.06935 0.07386 Eigenvalues --- 0.08120 0.09078 0.11865 0.12207 0.12806 Eigenvalues --- 0.14271 0.15957 0.16000 0.16017 0.16338 Eigenvalues --- 0.18474 0.22002 0.22520 0.23316 0.24535 Eigenvalues --- 0.25453 0.33228 0.33657 0.33694 0.33767 Eigenvalues --- 0.33898 0.37201 0.37257 0.37690 0.39148 Eigenvalues --- 0.39940 0.41006 0.41736 0.42503 0.44757 Eigenvalues --- 0.47702 0.48459 0.52521 0.56031 0.63464 Eigenvalues --- 1.18448 RFO step: Lambda=-1.07791242D-02 EMin= 9.05849147D-03 Quartic linear search produced a step of 0.65727. Iteration 1 RMS(Cart)= 0.03921971 RMS(Int)= 0.00195188 Iteration 2 RMS(Cart)= 0.00187060 RMS(Int)= 0.00114331 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00114330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 -0.00428 -0.00157 -0.01071 -0.01231 2.62848 R2 2.64598 -0.00104 -0.00039 0.00070 0.00032 2.64629 R3 2.05553 0.00048 0.00156 0.00388 0.00545 2.06098 R4 2.66648 0.00042 -0.00138 0.00277 0.00136 2.66784 R5 2.05488 0.00065 -0.00017 0.00144 0.00127 2.05615 R6 2.64380 0.00379 -0.00668 0.00365 -0.00363 2.64017 R7 2.82454 -0.00315 -0.00942 -0.02385 -0.03401 2.79053 R8 2.66536 -0.00167 -0.00393 -0.00821 -0.01212 2.65324 R9 2.82817 0.00349 0.00154 0.01495 0.01659 2.84477 R10 2.63931 -0.00371 -0.00148 -0.00841 -0.00987 2.62944 R11 2.05741 0.00037 -0.00047 0.00038 -0.00008 2.05733 R12 2.05433 0.00035 0.00093 0.00262 0.00355 2.05788 R13 2.07601 0.00285 -0.00800 -0.00173 -0.00973 2.06628 R14 3.46352 0.00268 0.01746 0.03000 0.04716 3.51068 R15 2.10233 0.00138 -0.00746 -0.01564 -0.02310 2.07923 R16 2.06817 0.00471 0.00301 0.02233 0.02534 2.09351 R17 2.73030 -0.00782 -0.00887 -0.04504 -0.05308 2.67722 R18 2.08807 0.00350 0.00163 0.00767 0.00930 2.09737 R19 2.91539 0.04028 0.03444 0.15270 0.18785 3.10324 R20 2.74655 0.00948 -0.00539 -0.02087 -0.02626 2.72029 A1 2.09188 0.00043 -0.00043 0.00034 -0.00018 2.09170 A2 2.08661 0.00073 -0.00077 0.00167 0.00094 2.08756 A3 2.10466 -0.00116 0.00119 -0.00200 -0.00076 2.10391 A4 2.11028 0.00068 0.00127 0.00454 0.00569 2.11598 A5 2.07089 0.00121 0.00122 0.00731 0.00858 2.07947 A6 2.10199 -0.00189 -0.00249 -0.01187 -0.01431 2.08769 A7 2.08055 -0.00169 -0.00262 -0.00998 -0.01244 2.06811 A8 2.02351 0.00168 0.00269 0.00925 0.01213 2.03564 A9 2.17589 -0.00001 0.00002 0.00311 0.00232 2.17821 A10 2.08682 -0.00068 0.00393 0.00561 0.00952 2.09634 A11 2.17827 0.00018 -0.01188 -0.02057 -0.03253 2.14573 A12 2.01809 0.00050 0.00798 0.01497 0.02301 2.04110 A13 2.11114 0.00052 -0.00070 -0.00002 -0.00076 2.11038 A14 2.09786 -0.00143 -0.00203 -0.00968 -0.01170 2.08616 A15 2.07418 0.00090 0.00273 0.00971 0.01245 2.08663 A16 2.08560 0.00073 -0.00146 -0.00050 -0.00200 2.08360 A17 2.10675 -0.00122 0.00154 -0.00160 -0.00004 2.10671 A18 2.09083 0.00049 -0.00007 0.00210 0.00204 2.09288 A19 1.95647 -0.00087 0.00685 -0.00661 0.00038 1.95686 A20 2.01131 0.00402 0.00872 0.03017 0.03779 2.04910 A21 1.85933 0.00173 0.01162 0.06443 0.07707 1.93640 A22 1.89161 -0.00214 -0.01913 -0.03998 -0.05855 1.83306 A23 1.81588 0.00096 -0.00116 -0.00333 -0.00754 1.80834 A24 1.91892 -0.00405 -0.00707 -0.04759 -0.05763 1.86128 A25 2.00878 -0.00474 -0.01237 -0.06428 -0.07677 1.93200 A26 1.93403 0.00986 0.01562 0.08932 0.10647 2.04050 A27 1.96510 -0.00261 -0.00430 -0.02188 -0.03005 1.93506 A28 1.85824 -0.00134 0.00001 -0.01603 -0.01456 1.84369 A29 1.92258 0.00162 0.00570 0.00695 0.01027 1.93286 A30 1.75543 -0.00212 -0.00265 0.01980 0.01674 1.77217 A31 2.39586 -0.01580 -0.01122 -0.09530 -0.10491 2.29095 A32 1.78672 0.00161 -0.01601 0.01342 -0.00445 1.78227 A33 1.80126 -0.00115 -0.04134 0.00367 -0.04098 1.76028 A34 1.99795 0.00131 -0.06324 0.12328 0.05606 2.05401 D1 -0.01098 0.00002 0.00068 0.00693 0.00783 -0.00315 D2 3.12408 -0.00030 -0.00036 0.00416 0.00387 3.12795 D3 3.13912 0.00019 0.00110 0.00502 0.00625 -3.13781 D4 -0.00900 -0.00013 0.00006 0.00225 0.00229 -0.00671 D5 0.00803 0.00029 0.00220 0.00140 0.00368 0.01171 D6 -3.13132 0.00012 -0.00048 -0.00102 -0.00162 -3.13294 D7 3.14103 0.00013 0.00177 0.00335 0.00528 -3.13688 D8 0.00167 -0.00004 -0.00091 0.00093 -0.00002 0.00165 D9 0.00229 -0.00056 -0.00465 -0.01253 -0.01737 -0.01508 D10 3.06163 -0.00071 -0.00354 0.01785 0.01438 3.07601 D11 -3.13265 -0.00024 -0.00360 -0.00978 -0.01348 3.13705 D12 -0.07332 -0.00040 -0.00249 0.02060 0.01827 -0.05505 D13 0.00913 0.00077 0.00567 0.00980 0.01557 0.02470 D14 -3.13605 0.00101 0.00973 0.01373 0.02409 -3.11196 D15 -3.04251 0.00086 0.00434 -0.02365 -0.01941 -3.06191 D16 0.09551 0.00111 0.00840 -0.01972 -0.01089 0.08462 D17 0.68793 0.00035 -0.02489 0.05063 0.02637 0.71430 D18 2.86238 -0.00004 -0.03820 0.01469 -0.02342 2.83895 D19 -1.28749 -0.00134 -0.03325 0.02122 -0.01083 -1.29832 D20 -2.54097 0.00010 -0.02384 0.08220 0.05962 -2.48135 D21 -0.36653 -0.00028 -0.03715 0.04627 0.00983 -0.35670 D22 1.76679 -0.00159 -0.03221 0.05279 0.02243 1.78921 D23 -0.01212 -0.00047 -0.00286 -0.00166 -0.00448 -0.01659 D24 3.13286 -0.00021 -0.00052 -0.00238 -0.00276 3.13010 D25 3.13273 -0.00069 -0.00645 -0.00517 -0.01239 3.12035 D26 -0.00548 -0.00043 -0.00411 -0.00589 -0.01067 -0.01615 D27 -1.87063 -0.00045 0.02051 -0.00867 0.01293 -1.85770 D28 0.23875 0.00198 0.02384 -0.00725 0.01519 0.25393 D29 2.18950 0.00379 0.02751 0.05801 0.08371 2.27321 D30 1.26751 -0.00022 0.02441 -0.00489 0.02117 1.28868 D31 -2.90630 0.00221 0.02774 -0.00348 0.02344 -2.88287 D32 -0.95554 0.00403 0.03141 0.06179 0.09195 -0.86359 D33 0.00347 -0.00006 -0.00114 -0.00405 -0.00542 -0.00195 D34 -3.14034 0.00012 0.00151 -0.00166 -0.00016 -3.14051 D35 -3.14146 -0.00032 -0.00344 -0.00337 -0.00718 3.13454 D36 -0.00209 -0.00015 -0.00079 -0.00098 -0.00193 -0.00401 D37 0.27087 -0.00122 0.02926 -0.02688 0.00273 0.27360 D38 2.35045 0.00041 -0.06884 0.11487 0.04673 2.39718 D39 2.47880 -0.00110 0.02930 -0.04604 -0.01772 2.46108 D40 -1.72481 0.00053 -0.06880 0.09571 0.02628 -1.69853 D41 -1.83015 -0.00320 0.01340 -0.09599 -0.08002 -1.91017 D42 0.24943 -0.00157 -0.08470 0.04577 -0.03603 0.21340 D43 -0.32453 -0.00059 -0.02544 0.04796 0.02159 -0.30295 D44 1.87176 -0.00111 -0.03087 0.01401 -0.01721 1.85455 D45 -2.40636 -0.00066 -0.02570 0.02431 -0.00418 -2.41054 D46 0.07148 0.00114 -0.00079 -0.02730 -0.02747 0.04401 D47 -1.86415 0.00104 0.09233 -0.08964 0.00084 -1.86330 Item Value Threshold Converged? Maximum Force 0.040279 0.000450 NO RMS Force 0.004895 0.000300 NO Maximum Displacement 0.192099 0.001800 NO RMS Displacement 0.038791 0.001200 NO Predicted change in Energy=-7.422877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472033 -0.056382 -0.056817 2 6 0 -0.081911 -0.049944 -0.103903 3 6 0 0.646320 1.158885 -0.065428 4 6 0 -0.061463 2.361498 0.003155 5 6 0 -1.464209 2.350859 0.062392 6 6 0 -2.171868 1.153140 0.034247 7 1 0 2.484243 0.261717 -0.705186 8 1 0 -2.007734 -1.005965 -0.084690 9 1 0 0.450740 -0.996956 -0.161689 10 6 0 2.118239 1.044299 -0.034965 11 6 0 0.611477 3.708075 0.011457 12 1 0 -2.005706 3.293156 0.126480 13 1 0 -3.259834 1.163982 0.080095 14 1 0 0.570895 4.159811 1.022196 15 8 0 1.975633 3.745562 -0.369034 16 16 0 3.102945 2.556354 -0.476968 17 8 0 4.130171 2.515064 0.530654 18 1 0 0.152775 4.383973 -0.739930 19 1 0 2.467098 0.719830 0.956820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390934 0.000000 3 C 2.442205 1.411761 0.000000 4 C 2.799901 2.413903 1.397118 0.000000 5 C 2.410204 2.775294 2.427236 1.404036 0.000000 6 C 1.400359 2.415454 2.819957 2.432058 1.391440 7 H 4.021653 2.654020 2.142933 3.375121 4.532545 8 H 1.090624 2.150148 3.425047 3.890436 3.403722 9 H 2.143067 1.088067 2.166834 3.401285 3.863303 10 C 3.755267 2.458207 1.476686 2.547070 3.814513 11 C 4.303116 3.823192 2.550587 1.505386 2.480544 12 H 3.396735 3.863984 3.409572 2.159462 1.088691 13 H 2.168932 3.406855 3.908867 3.416071 2.152501 14 H 4.807713 4.406392 3.192832 2.161539 2.887071 15 O 5.141853 4.325465 2.924063 2.490766 3.736821 16 S 5.285200 4.132224 2.856097 3.206550 4.603480 17 O 6.192104 4.972280 3.785730 4.227485 5.616344 18 H 4.777384 4.485446 3.331627 2.165290 2.718806 19 H 4.140859 2.866205 2.133773 3.161988 4.349187 6 7 8 9 10 6 C 0.000000 7 H 4.797996 0.000000 8 H 2.168599 4.708491 0.000000 9 H 3.396966 2.452505 2.459696 0.000000 10 C 4.292046 1.093430 4.607570 2.638813 0.000000 11 C 3.778256 3.987256 5.393670 4.710959 3.060749 12 H 2.148438 5.480960 4.304304 4.951992 4.700036 13 H 1.088985 5.867297 2.510693 4.300753 5.380635 14 H 4.187943 4.673317 5.878755 5.292284 3.635695 15 O 4.907652 3.536786 6.206856 4.985957 2.725575 16 S 5.482153 2.387516 6.242037 4.445177 1.857773 17 O 6.466603 3.051877 7.102828 5.133404 2.555571 18 H 4.054824 4.736027 5.843677 5.420106 3.938712 19 H 4.749621 1.724072 4.907874 2.874737 1.100281 11 12 13 14 15 11 C 0.000000 12 H 2.652364 0.000000 13 H 4.632944 2.471512 0.000000 14 H 1.107839 2.862214 4.953487 0.000000 15 O 1.416721 4.037482 5.854604 2.020003 0.000000 16 S 2.787908 5.196666 6.537123 3.351096 1.642162 17 O 3.751539 6.198207 7.525995 3.951614 2.639241 18 H 1.109878 2.568966 4.763054 1.824874 1.966709 19 H 3.642340 5.226609 5.810651 3.928528 3.339832 16 17 18 19 16 S 0.000000 17 O 1.439513 0.000000 18 H 3.480352 4.574591 0.000000 19 H 2.415133 2.484008 4.654138 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 3.011937 -1.009961 0.045265 2 6 0 1.711096 -1.501500 0.075243 3 6 0 0.599083 -0.634424 0.006876 4 6 0 0.830374 0.741044 -0.073940 5 6 0 2.144718 1.233041 -0.115841 6 6 0 3.233731 0.368842 -0.058245 7 1 0 -0.806664 -2.122936 0.639623 8 1 0 3.851571 -1.704138 0.096176 9 1 0 1.551955 -2.575733 0.142964 10 6 0 -0.733413 -1.269169 -0.039573 11 6 0 -0.279883 1.756881 -0.113860 12 1 0 2.313916 2.305967 -0.189672 13 1 0 4.246294 0.768259 -0.090979 14 1 0 -0.385941 2.181156 -1.131725 15 8 0 -1.573481 1.307580 0.249226 16 16 0 -2.201904 -0.205233 0.364026 17 8 0 -3.128288 -0.623788 -0.655201 18 1 0 -0.106958 2.561110 0.631217 19 1 0 -0.925402 -1.708820 -1.029758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3815143 0.6704957 0.5409610 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 339.2363968463 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007710 0.000552 0.001258 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.688463123010E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9980 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 -0.000712974 -0.001535399 0.000022287 2 6 -0.000852588 -0.001975378 -0.000396844 3 6 -0.002006716 -0.004930240 0.001454656 4 6 0.006206921 0.006190364 -0.001562850 5 6 -0.002602932 0.001073942 -0.001055446 6 6 -0.001153769 0.000217374 -0.000010419 7 1 0.000883807 -0.005984523 -0.005197377 8 1 -0.000552745 0.001175434 0.000003472 9 1 0.000809676 -0.000532217 -0.000087466 10 6 0.004775001 0.010091138 -0.005859970 11 6 -0.000651078 -0.005723038 0.006622233 12 1 -0.000569919 0.000729289 0.000155750 13 1 0.000433033 -0.000920446 0.000071068 14 1 -0.001146139 0.001073015 0.001409063 15 8 0.003683715 0.006199983 -0.007333048 16 16 -0.017116633 -0.010946313 -0.009569704 17 8 0.012432734 0.004848514 0.013886242 18 1 -0.001743144 0.002184652 0.000225369 19 1 -0.000116249 -0.001236150 0.007222984 ------------------------------------------------------------------- Cartesian Forces: Max 0.017116633 RMS 0.005093986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018452838 RMS 0.002805976 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -5.55D-03 DEPred=-7.42D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 3.4056D+00 1.0953D+00 Trust test= 7.47D-01 RLast= 3.65D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01774 0.01825 0.01876 0.02018 Eigenvalues --- 0.02026 0.02122 0.02151 0.02202 0.02289 Eigenvalues --- 0.03210 0.04358 0.05019 0.06535 0.07701 Eigenvalues --- 0.07948 0.10966 0.12169 0.12542 0.13024 Eigenvalues --- 0.14776 0.16000 0.16004 0.16036 0.16477 Eigenvalues --- 0.17914 0.22001 0.22539 0.23522 0.24554 Eigenvalues --- 0.25591 0.33427 0.33655 0.33688 0.33843 Eigenvalues --- 0.33986 0.37199 0.37287 0.37685 0.39328 Eigenvalues --- 0.39879 0.41032 0.41719 0.42513 0.44790 Eigenvalues --- 0.47810 0.48456 0.52156 0.55896 0.63959 Eigenvalues --- 1.19196 RFO step: Lambda=-4.39986837D-03 EMin= 7.95971753D-03 Quartic linear search produced a step of -0.13241. Iteration 1 RMS(Cart)= 0.06022833 RMS(Int)= 0.00514684 Iteration 2 RMS(Cart)= 0.00508283 RMS(Int)= 0.00063989 Iteration 3 RMS(Cart)= 0.00003012 RMS(Int)= 0.00063959 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62848 0.00142 0.00163 0.00044 0.00221 2.63069 R2 2.64629 0.00080 -0.00004 0.00092 0.00112 2.64741 R3 2.06098 -0.00075 -0.00072 -0.00036 -0.00108 2.05990 R4 2.66784 0.00251 -0.00018 0.00054 0.00025 2.66809 R5 2.05615 0.00086 -0.00017 0.00059 0.00042 2.05657 R6 2.64017 0.00452 0.00048 0.00219 0.00251 2.64268 R7 2.79053 0.00245 0.00450 0.00136 0.00616 2.79669 R8 2.65324 0.00370 0.00160 0.00098 0.00245 2.65570 R9 2.84477 -0.00131 -0.00220 -0.00107 -0.00349 2.84128 R10 2.62944 0.00161 0.00131 0.00082 0.00223 2.63167 R11 2.05733 0.00092 0.00001 0.00115 0.00116 2.05849 R12 2.05788 -0.00044 -0.00047 -0.00001 -0.00048 2.05740 R13 2.06628 0.00776 0.00129 0.00788 0.00917 2.07545 R14 3.51068 -0.00354 -0.00624 -0.01845 -0.02447 3.48621 R15 2.07923 0.00684 0.00306 0.00643 0.00949 2.08872 R16 2.09351 0.00177 -0.00336 0.00538 0.00203 2.09554 R17 2.67722 0.00343 0.00703 -0.00385 0.00290 2.68012 R18 2.09737 0.00190 -0.00123 0.00297 0.00174 2.09911 R19 3.10324 0.00191 -0.02487 0.04920 0.02419 3.12742 R20 2.72029 0.01845 0.00348 0.00704 0.01052 2.73080 A1 2.09170 0.00050 0.00002 0.00064 0.00076 2.09246 A2 2.08756 0.00084 -0.00013 0.00073 0.00056 2.08811 A3 2.10391 -0.00134 0.00010 -0.00138 -0.00132 2.10258 A4 2.11598 -0.00076 -0.00075 -0.00193 -0.00294 2.11303 A5 2.07947 0.00083 -0.00114 0.00130 0.00029 2.07976 A6 2.08769 -0.00008 0.00189 0.00060 0.00263 2.09032 A7 2.06811 0.00104 0.00165 0.00177 0.00355 2.07165 A8 2.03564 0.00227 -0.00161 0.00786 0.00727 2.04292 A9 2.17821 -0.00333 -0.00031 -0.01018 -0.01172 2.16650 A10 2.09634 -0.00176 -0.00126 -0.00052 -0.00147 2.09487 A11 2.14573 0.00391 0.00431 0.00040 0.00310 2.14884 A12 2.04110 -0.00215 -0.00305 0.00010 -0.00164 2.03945 A13 2.11038 -0.00012 0.00010 -0.00137 -0.00159 2.10879 A14 2.08616 0.00020 0.00155 0.00105 0.00276 2.08892 A15 2.08663 -0.00007 -0.00165 0.00032 -0.00116 2.08547 A16 2.08360 0.00110 0.00027 0.00129 0.00162 2.08522 A17 2.10671 -0.00149 0.00001 -0.00141 -0.00144 2.10526 A18 2.09288 0.00039 -0.00027 0.00013 -0.00018 2.09270 A19 1.95686 0.00000 -0.00005 0.00240 0.00304 1.95989 A20 2.04910 -0.00120 -0.00500 -0.01228 -0.01755 2.03155 A21 1.93640 -0.00233 -0.01020 -0.00269 -0.01340 1.92300 A22 1.83306 0.00126 0.00775 0.00574 0.01360 1.84666 A23 1.80834 0.00097 0.00100 0.00083 0.00203 1.81037 A24 1.86128 0.00177 0.00763 0.00802 0.01591 1.87719 A25 1.93200 0.00096 0.01017 -0.00295 0.00763 1.93963 A26 2.04050 -0.00037 -0.01410 0.00765 -0.00925 2.03125 A27 1.93506 -0.00108 0.00398 -0.01172 -0.00664 1.92841 A28 1.84369 0.00156 0.00193 0.01787 0.02095 1.86464 A29 1.93286 -0.00110 -0.00136 0.00022 -0.00092 1.93194 A30 1.77217 -0.00004 -0.00222 -0.01048 -0.01258 1.75959 A31 2.29095 -0.00540 0.01389 -0.05218 -0.04008 2.25086 A32 1.78227 0.00558 0.00059 0.02040 0.01931 1.80158 A33 1.76028 0.00448 0.00543 0.00822 0.01231 1.77259 A34 2.05401 -0.00587 -0.00742 -0.17269 -0.17910 1.87491 D1 -0.00315 -0.00009 -0.00104 -0.00029 -0.00145 -0.00460 D2 3.12795 -0.00012 -0.00051 -0.00270 -0.00348 3.12447 D3 -3.13781 -0.00003 -0.00083 0.00071 -0.00010 -3.13791 D4 -0.00671 -0.00005 -0.00030 -0.00169 -0.00212 -0.00883 D5 0.01171 0.00004 -0.00049 0.00362 0.00322 0.01493 D6 -3.13294 0.00012 0.00021 0.00381 0.00411 -3.12883 D7 -3.13688 -0.00001 -0.00070 0.00262 0.00187 -3.13501 D8 0.00165 0.00007 0.00000 0.00280 0.00275 0.00440 D9 -0.01508 0.00008 0.00230 -0.00411 -0.00185 -0.01693 D10 3.07601 -0.00036 -0.00190 -0.01579 -0.01835 3.05766 D11 3.13705 0.00010 0.00179 -0.00170 0.00020 3.13725 D12 -0.05505 -0.00034 -0.00242 -0.01337 -0.01630 -0.07134 D13 0.02470 -0.00005 -0.00206 0.00518 0.00334 0.02804 D14 -3.11196 -0.00007 -0.00319 0.00948 0.00647 -3.10549 D15 -3.06191 0.00024 0.00257 0.01729 0.02045 -3.04146 D16 0.08462 0.00022 0.00144 0.02158 0.02358 0.10820 D17 0.71430 -0.00077 -0.00349 -0.06712 -0.07060 0.64370 D18 2.83895 0.00002 0.00310 -0.06693 -0.06329 2.77566 D19 -1.29832 -0.00051 0.00143 -0.06793 -0.06654 -1.36487 D20 -2.48135 -0.00108 -0.00789 -0.07918 -0.08755 -2.56890 D21 -0.35670 -0.00029 -0.00130 -0.07899 -0.08024 -0.43694 D22 1.78921 -0.00082 -0.00297 -0.07999 -0.08349 1.70572 D23 -0.01659 0.00001 0.00059 -0.00191 -0.00155 -0.01814 D24 3.13010 -0.00006 0.00037 -0.00328 -0.00300 3.12710 D25 3.12035 0.00004 0.00164 -0.00595 -0.00447 3.11587 D26 -0.01615 -0.00002 0.00141 -0.00732 -0.00593 -0.02207 D27 -1.85770 -0.00046 -0.00171 0.06506 0.06386 -1.79385 D28 0.25393 0.00215 -0.00201 0.09242 0.09148 0.34541 D29 2.27321 0.00104 -0.01108 0.07509 0.06435 2.33756 D30 1.28868 -0.00048 -0.00280 0.06923 0.06689 1.35558 D31 -2.88287 0.00213 -0.00310 0.09658 0.09452 -2.78835 D32 -0.86359 0.00102 -0.01217 0.07926 0.06739 -0.79620 D33 -0.00195 0.00002 0.00072 -0.00253 -0.00172 -0.00368 D34 -3.14051 -0.00006 0.00002 -0.00271 -0.00260 3.14008 D35 3.13454 0.00008 0.00095 -0.00116 -0.00026 3.13428 D36 -0.00401 0.00001 0.00026 -0.00134 -0.00114 -0.00515 D37 0.27360 -0.00040 -0.00036 0.03459 0.03296 0.30657 D38 2.39718 -0.00310 -0.00619 -0.14219 -0.14935 2.24783 D39 2.46108 -0.00019 0.00235 0.03396 0.03584 2.49693 D40 -1.69853 -0.00289 -0.00348 -0.14282 -0.14647 -1.84500 D41 -1.91017 0.00210 0.01060 0.04039 0.05038 -1.85979 D42 0.21340 -0.00060 0.00477 -0.13639 -0.13194 0.08147 D43 -0.30295 -0.00345 -0.00286 -0.14035 -0.14255 -0.44549 D44 1.85455 -0.00121 0.00228 -0.12483 -0.12206 1.73249 D45 -2.41054 -0.00187 0.00055 -0.12243 -0.12080 -2.53135 D46 0.04401 0.00279 0.00364 0.07421 0.07789 0.12190 D47 -1.86330 -0.00370 -0.00011 0.12244 0.12067 -1.74263 Item Value Threshold Converged? Maximum Force 0.018453 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.317157 0.001800 NO RMS Displacement 0.062001 0.001200 NO Predicted change in Energy=-2.825654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476775 -0.053562 -0.076775 2 6 0 -0.085593 -0.061462 -0.126743 3 6 0 0.652196 1.141209 -0.074821 4 6 0 -0.042463 2.352111 0.007732 5 6 0 -1.446342 2.354553 0.071605 6 6 0 -2.164545 1.162063 0.032272 7 1 0 2.500380 0.194476 -0.638366 8 1 0 -2.022945 -0.996135 -0.115110 9 1 0 0.437190 -1.013502 -0.195264 10 6 0 2.126668 1.024617 -0.024014 11 6 0 0.640396 3.691554 0.022941 12 1 0 -1.981196 3.300309 0.149476 13 1 0 -3.251863 1.181354 0.084228 14 1 0 0.671269 4.112951 1.048200 15 8 0 1.967358 3.728143 -0.476342 16 16 0 3.085561 2.510316 -0.549947 17 8 0 3.987414 2.682896 0.565907 18 1 0 0.135710 4.393236 -0.674778 19 1 0 2.453358 0.761827 0.998682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392102 0.000000 3 C 2.441311 1.411894 0.000000 4 C 2.802080 2.417701 1.398446 0.000000 5 C 2.412873 2.779947 2.428478 1.405334 0.000000 6 C 1.400951 2.417507 2.818853 2.433115 1.392621 7 H 4.024259 2.648493 2.151667 3.396893 4.554844 8 H 1.090053 2.151066 3.424360 3.892063 3.405061 9 H 2.144478 1.088291 2.168759 3.405676 3.868166 10 C 3.761656 2.466621 1.479947 2.543301 3.813696 11 C 4.303284 3.825519 2.552246 1.503541 2.478794 12 H 3.399129 3.869252 3.412737 2.162835 1.089306 13 H 2.168381 3.407986 3.907504 3.417129 2.153244 14 H 4.820736 4.402165 3.176916 2.166228 2.920613 15 O 5.130594 4.324111 2.929693 2.483379 3.720262 16 S 5.254737 4.104796 2.832218 3.181284 4.576979 17 O 6.144803 4.959904 3.729747 4.081775 5.466064 18 H 4.767779 4.493734 3.346996 2.159573 2.686300 19 H 4.155408 2.896663 2.130851 3.120915 4.313225 6 7 8 9 10 6 C 0.000000 7 H 4.811185 0.000000 8 H 2.167854 4.706572 0.000000 9 H 3.399100 2.431523 2.461501 0.000000 10 C 4.293783 1.098282 4.616387 2.652847 0.000000 11 C 3.777050 4.015772 5.393225 4.714495 3.053484 12 H 2.149290 5.509212 4.304786 4.957459 4.699300 13 H 1.088730 5.880847 2.508273 4.301700 5.381903 14 H 4.216834 4.641616 5.891930 5.280296 3.578496 15 O 4.890407 3.577313 6.194499 4.990353 2.745730 16 S 5.451639 2.390265 6.211369 4.422325 1.844825 17 O 6.359583 3.139073 7.079793 5.181393 2.561302 18 H 4.028842 4.818981 5.832524 5.436326 3.966737 19 H 4.734888 1.733213 4.936421 2.939769 1.105302 11 12 13 14 15 11 C 0.000000 12 H 2.653644 0.000000 13 H 4.631905 2.471604 0.000000 14 H 1.108911 2.916104 4.991440 0.000000 15 O 1.418256 4.020668 5.834436 2.037683 0.000000 16 S 2.775312 5.175452 6.506248 3.309277 1.654962 17 O 3.537617 6.014891 7.409033 3.643416 2.501890 18 H 1.110800 2.520947 4.729474 1.825934 1.958740 19 H 3.580811 5.179798 5.793253 3.795830 3.348272 16 17 18 19 16 S 0.000000 17 O 1.445079 0.000000 18 H 3.501798 4.393198 0.000000 19 H 2.419740 2.496222 4.621590 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 3.022282 -0.959258 0.054054 2 6 0 1.734169 -1.486821 0.073790 3 6 0 0.601717 -0.647399 -0.006007 4 6 0 0.795053 0.735345 -0.085315 5 6 0 2.097310 1.262581 -0.118624 6 6 0 3.208097 0.425264 -0.051938 7 1 0 -0.771386 -2.216080 0.526439 8 1 0 3.880154 -1.629133 0.113538 9 1 0 1.603751 -2.565223 0.140269 10 6 0 -0.720579 -1.307014 -0.087762 11 6 0 -0.338481 1.722193 -0.128560 12 1 0 2.241493 2.339660 -0.194125 13 1 0 4.210263 0.849748 -0.080392 14 1 0 -0.500173 2.100465 -1.158341 15 8 0 -1.594409 1.260346 0.341325 16 16 0 -2.177642 -0.287230 0.402533 17 8 0 -3.051703 -0.465544 -0.734338 18 1 0 -0.149533 2.562383 0.573051 19 1 0 -0.900818 -1.673910 -1.114696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3837478 0.6790588 0.5511218 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 340.0395221767 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.011837 0.000226 -0.006101 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.714848336278E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035442 -0.000599683 -0.000007341 2 6 -0.001110771 -0.000832042 -0.000494765 3 6 -0.001262778 -0.004930900 0.002103345 4 6 0.003531989 0.004128923 -0.001442024 5 6 -0.002091329 -0.000378684 -0.001087360 6 6 -0.000102080 0.000415338 0.000013897 7 1 -0.000000049 -0.004273289 -0.003181792 8 1 -0.000555551 0.000924215 0.000009366 9 1 0.000740182 -0.000163394 -0.000114023 10 6 0.002604292 0.005813500 -0.007084449 11 6 0.000718674 -0.003992890 0.003810804 12 1 -0.000171484 0.000441257 0.000093305 13 1 0.000298379 -0.000841964 0.000007645 14 1 0.000216639 0.000161813 0.000552498 15 8 -0.002172343 0.004762287 -0.010943755 16 16 -0.014884337 -0.006374764 -0.000049967 17 8 0.016420470 0.002554501 0.011613055 18 1 -0.002062140 0.002978436 0.001010323 19 1 -0.000082321 0.000207340 0.005191238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016420470 RMS 0.004363234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019520168 RMS 0.002608164 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.64D-03 DEPred=-2.83D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 3.4056D+00 1.4851D+00 Trust test= 9.34D-01 RLast= 4.95D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00843 0.01730 0.01825 0.01881 0.02018 Eigenvalues --- 0.02026 0.02121 0.02151 0.02201 0.02289 Eigenvalues --- 0.04264 0.04895 0.05462 0.06551 0.07561 Eigenvalues --- 0.08182 0.11086 0.11709 0.12424 0.13143 Eigenvalues --- 0.14508 0.16000 0.16003 0.16065 0.16285 Eigenvalues --- 0.17578 0.22000 0.22412 0.23048 0.24385 Eigenvalues --- 0.24741 0.33184 0.33655 0.33685 0.33846 Eigenvalues --- 0.33934 0.37135 0.37252 0.37553 0.38640 Eigenvalues --- 0.39772 0.40878 0.41260 0.42406 0.44779 Eigenvalues --- 0.47711 0.48459 0.51465 0.55652 0.63351 Eigenvalues --- 1.09495 RFO step: Lambda=-2.77766290D-03 EMin= 8.43355629D-03 Quartic linear search produced a step of 0.05385. Iteration 1 RMS(Cart)= 0.03058771 RMS(Int)= 0.00161436 Iteration 2 RMS(Cart)= 0.00146798 RMS(Int)= 0.00050482 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00050481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63069 0.00029 0.00012 -0.00169 -0.00148 2.62921 R2 2.64741 -0.00018 0.00006 0.00076 0.00099 2.64840 R3 2.05990 -0.00052 -0.00006 -0.00082 -0.00088 2.05902 R4 2.66809 0.00097 0.00001 0.00045 0.00039 2.66848 R5 2.05657 0.00051 0.00002 0.00153 0.00155 2.05812 R6 2.64268 0.00305 0.00014 0.00533 0.00553 2.64820 R7 2.79669 0.00096 0.00033 0.00028 0.00099 2.79768 R8 2.65570 0.00232 0.00013 0.00370 0.00374 2.65944 R9 2.84128 0.00011 -0.00019 -0.00083 -0.00112 2.84016 R10 2.63167 0.00038 0.00012 -0.00118 -0.00099 2.63068 R11 2.05849 0.00047 0.00006 0.00163 0.00170 2.06019 R12 2.05740 -0.00031 -0.00003 -0.00016 -0.00018 2.05722 R13 2.07545 0.00501 0.00049 0.01470 0.01519 2.09064 R14 3.48621 -0.00231 -0.00132 -0.00342 -0.00472 3.48150 R15 2.08872 0.00473 0.00051 0.01131 0.01182 2.10054 R16 2.09554 0.00058 0.00011 0.00716 0.00727 2.10281 R17 2.68012 0.00230 0.00016 -0.00029 -0.00032 2.67980 R18 2.09911 0.00218 0.00009 0.00792 0.00802 2.10712 R19 3.12742 0.00438 0.00130 0.03269 0.03370 3.16112 R20 2.73080 0.01952 0.00057 0.01761 0.01817 2.74898 A1 2.09246 0.00032 0.00004 0.00047 0.00058 2.09304 A2 2.08811 0.00081 0.00003 0.00617 0.00617 2.09428 A3 2.10258 -0.00113 -0.00007 -0.00663 -0.00674 2.09584 A4 2.11303 -0.00042 -0.00016 -0.00191 -0.00224 2.11079 A5 2.07976 0.00080 0.00002 0.00674 0.00684 2.08661 A6 2.09032 -0.00037 0.00014 -0.00483 -0.00460 2.08572 A7 2.07165 0.00084 0.00019 0.00322 0.00344 2.07509 A8 2.04292 0.00128 0.00039 0.01058 0.01154 2.05445 A9 2.16650 -0.00211 -0.00063 -0.01319 -0.01448 2.15202 A10 2.09487 -0.00168 -0.00008 -0.00389 -0.00380 2.09107 A11 2.14884 0.00264 0.00017 0.00311 0.00230 2.15114 A12 2.03945 -0.00096 -0.00009 0.00078 0.00150 2.04095 A13 2.10879 0.00011 -0.00009 -0.00061 -0.00090 2.10789 A14 2.08892 -0.00012 0.00015 -0.00145 -0.00119 2.08773 A15 2.08547 0.00002 -0.00006 0.00206 0.00210 2.08756 A16 2.08522 0.00082 0.00009 0.00249 0.00262 2.08784 A17 2.10526 -0.00127 -0.00008 -0.00687 -0.00697 2.09829 A18 2.09270 0.00045 -0.00001 0.00438 0.00435 2.09705 A19 1.95989 -0.00144 0.00016 -0.00675 -0.00614 1.95376 A20 2.03155 0.00013 -0.00095 -0.00409 -0.00497 2.02657 A21 1.92300 -0.00092 -0.00072 0.00055 -0.00067 1.92234 A22 1.84666 0.00167 0.00073 0.00081 0.00155 1.84821 A23 1.81037 0.00103 0.00011 0.01073 0.01084 1.82121 A24 1.87719 -0.00026 0.00086 0.00068 0.00142 1.87861 A25 1.93963 0.00097 0.00041 -0.00797 -0.00758 1.93205 A26 2.03125 -0.00013 -0.00050 0.01041 0.00797 2.03922 A27 1.92841 -0.00052 -0.00036 -0.00678 -0.00645 1.92196 A28 1.86464 0.00020 0.00113 0.01349 0.01591 1.88055 A29 1.93194 -0.00119 -0.00005 -0.01373 -0.01402 1.91792 A30 1.75959 0.00053 -0.00068 0.00505 0.00424 1.76383 A31 2.25086 -0.00433 -0.00216 -0.05326 -0.05633 2.19454 A32 1.80158 0.00338 0.00104 0.02182 0.02142 1.82301 A33 1.77259 0.00574 0.00066 0.02658 0.02699 1.79958 A34 1.87491 0.00189 -0.00965 0.00498 -0.00439 1.87052 D1 -0.00460 0.00002 -0.00008 0.00094 0.00078 -0.00382 D2 3.12447 -0.00010 -0.00019 0.00123 0.00079 3.12526 D3 -3.13791 0.00007 -0.00001 0.00031 0.00035 -3.13756 D4 -0.00883 -0.00005 -0.00011 0.00059 0.00036 -0.00847 D5 0.01493 0.00016 0.00017 0.00474 0.00503 0.01997 D6 -3.12883 0.00006 0.00022 0.00288 0.00320 -3.12564 D7 -3.13501 0.00012 0.00010 0.00544 0.00552 -3.12949 D8 0.00440 0.00002 0.00015 0.00358 0.00368 0.00809 D9 -0.01693 -0.00029 -0.00010 -0.00837 -0.00860 -0.02553 D10 3.05766 -0.00022 -0.00099 0.00081 -0.00075 3.05691 D11 3.13725 -0.00018 0.00001 -0.00874 -0.00869 3.12856 D12 -0.07134 -0.00011 -0.00088 0.00044 -0.00084 -0.07218 D13 0.02804 0.00034 0.00018 0.01006 0.01055 0.03858 D14 -3.10549 0.00063 0.00035 0.00993 0.01054 -3.09494 D15 -3.04146 0.00012 0.00110 -0.00085 0.00110 -3.04036 D16 0.10820 0.00041 0.00127 -0.00098 0.00110 0.10930 D17 0.64370 -0.00032 -0.00380 -0.02029 -0.02398 0.61972 D18 2.77566 0.00086 -0.00341 -0.02813 -0.03090 2.74476 D19 -1.36487 -0.00015 -0.00358 -0.02985 -0.03328 -1.39814 D20 -2.56890 -0.00011 -0.00471 -0.00980 -0.01494 -2.58384 D21 -0.43694 0.00107 -0.00432 -0.01764 -0.02185 -0.45879 D22 1.70572 0.00006 -0.00450 -0.01936 -0.02423 1.68149 D23 -0.01814 -0.00017 -0.00008 -0.00454 -0.00488 -0.02302 D24 3.12710 -0.00006 -0.00016 -0.00483 -0.00508 3.12202 D25 3.11587 -0.00042 -0.00024 -0.00440 -0.00487 3.11101 D26 -0.02207 -0.00031 -0.00032 -0.00469 -0.00507 -0.02714 D27 -1.79385 0.00009 0.00344 0.05057 0.05485 -1.73899 D28 0.34541 0.00107 0.00493 0.07031 0.07641 0.42182 D29 2.33756 0.00130 0.00347 0.07854 0.08227 2.41983 D30 1.35558 0.00037 0.00360 0.05046 0.05487 1.41045 D31 -2.78835 0.00135 0.00509 0.07021 0.07642 -2.71193 D32 -0.79620 0.00158 0.00363 0.07843 0.08228 -0.71391 D33 -0.00368 -0.00007 -0.00009 -0.00292 -0.00294 -0.00662 D34 3.14008 0.00003 -0.00014 -0.00106 -0.00109 3.13898 D35 3.13428 -0.00018 -0.00001 -0.00264 -0.00275 3.13153 D36 -0.00515 -0.00008 -0.00006 -0.00078 -0.00090 -0.00605 D37 0.30657 -0.00252 0.00178 -0.01273 -0.01227 0.29429 D38 2.24783 0.00247 -0.00804 0.00820 -0.00042 2.24740 D39 2.49693 -0.00297 0.00193 -0.02384 -0.02255 2.47438 D40 -1.84500 0.00202 -0.00789 -0.00291 -0.01070 -1.85570 D41 -1.85979 -0.00118 0.00271 -0.01108 -0.00899 -1.86878 D42 0.08147 0.00381 -0.00711 0.00986 0.00287 0.08433 D43 -0.44549 -0.00307 -0.00768 -0.10697 -0.11375 -0.55924 D44 1.73249 -0.00171 -0.00657 -0.09913 -0.10484 1.62765 D45 -2.53135 -0.00273 -0.00651 -0.10730 -0.11275 -2.64410 D46 0.12190 0.00408 0.00419 0.07609 0.07957 0.20148 D47 -1.74263 -0.00425 0.00650 0.03640 0.04255 -1.70008 Item Value Threshold Converged? Maximum Force 0.019520 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.142630 0.001800 NO RMS Displacement 0.030993 0.001200 NO Predicted change in Energy=-1.526063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482427 -0.054042 -0.088914 2 6 0 -0.091813 -0.071616 -0.129557 3 6 0 0.651619 1.127169 -0.064354 4 6 0 -0.034978 2.346465 0.011402 5 6 0 -1.441114 2.355196 0.068294 6 6 0 -2.163186 1.165881 0.022797 7 1 0 2.505400 0.173259 -0.605951 8 1 0 -2.040589 -0.988595 -0.136531 9 1 0 0.431526 -1.024071 -0.201026 10 6 0 2.126904 1.019863 -0.002669 11 6 0 0.655351 3.681412 0.026200 12 1 0 -1.971334 3.304628 0.145688 13 1 0 -3.250641 1.184260 0.069987 14 1 0 0.729844 4.074181 1.064668 15 8 0 1.948979 3.739664 -0.551818 16 16 0 3.071660 2.499607 -0.561214 17 8 0 3.988221 2.741654 0.542177 18 1 0 0.101774 4.406623 -0.614846 19 1 0 2.450585 0.785416 1.034553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391319 0.000000 3 C 2.439265 1.412101 0.000000 4 C 2.804925 2.422853 1.401370 0.000000 5 C 2.414715 2.783734 2.430056 1.407313 0.000000 6 C 1.401472 2.417685 2.816420 2.433758 1.392095 7 H 4.027624 2.651873 2.154014 3.399628 4.559652 8 H 1.089588 2.153747 3.424858 3.894481 3.403272 9 H 2.148661 1.089111 2.166785 3.409291 3.872823 10 C 3.766693 2.475910 1.480468 2.536495 3.810368 11 C 4.305457 3.829848 2.555850 1.502949 2.481086 12 H 3.402166 3.873937 3.415454 2.164620 1.090204 13 H 2.164537 3.405178 3.904989 3.419743 2.155338 14 H 4.823600 4.391916 3.156848 2.163175 2.942912 15 O 5.136246 4.343845 2.957345 2.488836 3.714030 16 S 5.242508 4.099399 2.826138 3.162680 4.558757 17 O 6.175935 5.001239 3.755976 4.077257 5.463661 18 H 4.762754 4.508615 3.370487 2.157577 2.656226 19 H 4.175578 2.924627 2.135573 3.108334 4.306181 6 7 8 9 10 6 C 0.000000 7 H 4.814179 0.000000 8 H 2.163836 4.715535 0.000000 9 H 3.402723 2.428686 2.473211 0.000000 10 C 4.292650 1.106321 4.628155 2.662953 0.000000 11 C 3.777838 4.016147 5.394770 4.716281 3.041405 12 H 2.150848 5.514669 4.303047 4.963022 4.694434 13 H 1.088633 5.883113 2.495631 4.302154 5.380548 14 H 4.232414 4.600083 5.894903 5.261478 3.524180 15 O 4.885124 3.609955 6.200447 5.011874 2.780384 16 S 5.433554 2.394691 6.203466 4.417731 1.842329 17 O 6.371234 3.180190 7.121934 5.232887 2.593438 18 H 4.004877 4.868148 5.824679 5.456411 3.993251 19 H 4.738701 1.751854 4.968822 2.979512 1.111559 11 12 13 14 15 11 C 0.000000 12 H 2.656260 0.000000 13 H 4.636212 2.477563 0.000000 14 H 1.112759 2.955181 5.018496 0.000000 15 O 1.418087 4.005574 5.826901 2.052126 0.000000 16 S 2.753229 5.155536 6.488454 3.256821 1.672795 17 O 3.501057 5.999203 7.419539 3.558882 2.520189 18 H 1.115042 2.467910 4.700139 1.823666 1.964936 19 H 3.553370 5.166225 5.795985 3.711851 3.390540 16 17 18 19 16 S 0.000000 17 O 1.454697 0.000000 18 H 3.529846 4.383525 0.000000 19 H 2.422944 2.536460 4.620668 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 3.031210 -0.941312 0.067596 2 6 0 1.750726 -1.485397 0.077557 3 6 0 0.609974 -0.659020 -0.021504 4 6 0 0.784260 0.729275 -0.099612 5 6 0 2.082878 1.270992 -0.125342 6 6 0 3.200796 0.445168 -0.046594 7 1 0 -0.756616 -2.242694 0.492487 8 1 0 3.900810 -1.593686 0.141132 9 1 0 1.626283 -2.564869 0.151147 10 6 0 -0.712100 -1.318772 -0.114419 11 6 0 -0.360364 1.702027 -0.149074 12 1 0 2.214987 2.350251 -0.204660 13 1 0 4.200773 0.874853 -0.069852 14 1 0 -0.551232 2.031952 -1.194517 15 8 0 -1.593932 1.267572 0.399132 16 16 0 -2.161917 -0.305842 0.401507 17 8 0 -3.072676 -0.435409 -0.725379 18 1 0 -0.140296 2.586283 0.493561 19 1 0 -0.895452 -1.663693 -1.155080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3785997 0.6784766 0.5513325 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 339.7238975666 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001461 -0.000874 -0.001969 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.736391833311E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420258 -0.000229608 0.000071233 2 6 0.000772070 -0.000148245 -0.000192790 3 6 -0.001846599 -0.001428244 0.001591660 4 6 0.002625102 0.000789415 -0.002066479 5 6 -0.000390454 -0.000033480 -0.001017830 6 6 -0.000128902 0.000070695 -0.000039118 7 1 -0.000558857 -0.001012892 -0.000512562 8 1 -0.000108931 0.000353527 -0.000018038 9 1 0.000041897 0.000007729 -0.000012047 10 6 0.003691977 0.003927048 -0.004231927 11 6 -0.002092004 0.000401899 0.005123043 12 1 -0.000034176 -0.000082327 -0.000014162 13 1 0.000151474 -0.000254445 0.000023708 14 1 0.001072722 -0.000442457 -0.001137636 15 8 -0.001699823 -0.003552008 -0.008149899 16 16 -0.007941932 -0.000835573 0.001718551 17 8 0.007932771 0.000226696 0.005432073 18 1 -0.000129841 0.001937051 0.001692583 19 1 -0.000936235 0.000305220 0.001739637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008149899 RMS 0.002498642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009156162 RMS 0.001297356 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.15D-03 DEPred=-1.53D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 3.4056D+00 8.9612D-01 Trust test= 1.41D+00 RLast= 2.99D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.01692 0.01826 0.01884 0.02018 Eigenvalues --- 0.02028 0.02123 0.02153 0.02201 0.02290 Eigenvalues --- 0.04144 0.04535 0.05154 0.06655 0.07791 Eigenvalues --- 0.08095 0.10541 0.12324 0.12663 0.13027 Eigenvalues --- 0.14390 0.16000 0.16004 0.16037 0.16395 Eigenvalues --- 0.18172 0.22000 0.22372 0.23048 0.24080 Eigenvalues --- 0.24815 0.33287 0.33655 0.33685 0.33845 Eigenvalues --- 0.33942 0.37089 0.37226 0.37455 0.38906 Eigenvalues --- 0.39721 0.40858 0.41413 0.42364 0.44790 Eigenvalues --- 0.47660 0.48462 0.51426 0.56145 0.63501 Eigenvalues --- 1.04402 RFO step: Lambda=-1.96576924D-03 EMin= 5.15819400D-03 Quartic linear search produced a step of 1.19198. Iteration 1 RMS(Cart)= 0.06234077 RMS(Int)= 0.01200489 Iteration 2 RMS(Cart)= 0.01269319 RMS(Int)= 0.00224468 Iteration 3 RMS(Cart)= 0.00021545 RMS(Int)= 0.00223706 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00223706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 0.00033 -0.00176 0.00004 -0.00121 2.62800 R2 2.64840 -0.00019 0.00118 0.00048 0.00248 2.65088 R3 2.05902 -0.00025 -0.00105 -0.00069 -0.00174 2.05728 R4 2.66848 -0.00015 0.00047 -0.00146 -0.00129 2.66719 R5 2.05812 0.00001 0.00185 0.00018 0.00202 2.06014 R6 2.64820 0.00009 0.00659 -0.00169 0.00515 2.65335 R7 2.79768 0.00039 0.00117 0.00104 0.00446 2.80214 R8 2.65944 0.00056 0.00446 0.00024 0.00418 2.66362 R9 2.84016 -0.00042 -0.00133 -0.00407 -0.00648 2.83368 R10 2.63068 0.00017 -0.00119 -0.00070 -0.00159 2.62909 R11 2.06019 -0.00006 0.00202 -0.00039 0.00163 2.06182 R12 2.05722 -0.00015 -0.00022 -0.00035 -0.00057 2.05665 R13 2.09064 0.00086 0.01811 0.00126 0.01937 2.11002 R14 3.48150 -0.00360 -0.00562 0.00366 -0.00084 3.48066 R15 2.10054 0.00129 0.01409 0.00483 0.01892 2.11947 R16 2.10281 -0.00115 0.00867 -0.00497 0.00369 2.10650 R17 2.67980 0.00146 -0.00038 0.00632 0.00405 2.68384 R18 2.10712 0.00035 0.00955 0.00218 0.01173 2.11885 R19 3.16112 -0.00017 0.04017 -0.02606 0.01257 3.17370 R20 2.74898 0.00916 0.02166 0.01953 0.04120 2.79017 A1 2.09304 -0.00007 0.00069 -0.00011 0.00098 2.09402 A2 2.09428 0.00031 0.00735 0.00320 0.01035 2.10463 A3 2.09584 -0.00025 -0.00803 -0.00309 -0.01132 2.08452 A4 2.11079 -0.00027 -0.00267 -0.00300 -0.00641 2.10438 A5 2.08661 0.00018 0.00815 0.00318 0.01170 2.09831 A6 2.08572 0.00009 -0.00548 -0.00019 -0.00530 2.08042 A7 2.07509 0.00073 0.00410 0.00456 0.00856 2.08365 A8 2.05445 -0.00015 0.01375 0.00590 0.02250 2.07695 A9 2.15202 -0.00057 -0.01726 -0.01077 -0.03088 2.12114 A10 2.09107 -0.00072 -0.00452 -0.00221 -0.00549 2.08559 A11 2.15114 0.00095 0.00274 -0.00408 -0.00727 2.14387 A12 2.04095 -0.00023 0.00178 0.00634 0.01278 2.05373 A13 2.10789 0.00015 -0.00108 -0.00069 -0.00293 2.10496 A14 2.08773 0.00000 -0.00142 0.00025 -0.00060 2.08713 A15 2.08756 -0.00015 0.00250 0.00045 0.00353 2.09109 A16 2.08784 0.00018 0.00313 0.00146 0.00479 2.09263 A17 2.09829 -0.00035 -0.00831 -0.00360 -0.01202 2.08627 A18 2.09705 0.00017 0.00518 0.00215 0.00723 2.10428 A19 1.95376 -0.00102 -0.00731 -0.00333 -0.00902 1.94474 A20 2.02657 0.00051 -0.00592 -0.00052 -0.00680 2.01978 A21 1.92234 -0.00090 -0.00079 -0.01418 -0.01644 1.90590 A22 1.84821 0.00057 0.00185 0.00282 0.00473 1.85295 A23 1.82121 0.00059 0.01292 0.01192 0.02474 1.84595 A24 1.87861 0.00034 0.00170 0.00553 0.00708 1.88569 A25 1.93205 0.00178 -0.00904 0.02010 0.01228 1.94433 A26 2.03922 -0.00219 0.00950 -0.02866 -0.03008 2.00914 A27 1.92196 0.00093 -0.00769 0.01778 0.01390 1.93586 A28 1.88055 -0.00009 0.01897 0.00147 0.02547 1.90602 A29 1.91792 -0.00113 -0.01671 -0.01066 -0.02817 1.88975 A30 1.76383 0.00052 0.00505 -0.00246 0.00458 1.76841 A31 2.19454 0.00047 -0.06714 0.00042 -0.07508 2.11945 A32 1.82301 0.00010 0.02554 -0.01314 0.00480 1.82781 A33 1.79958 0.00193 0.03217 -0.01066 0.02111 1.82069 A34 1.87052 0.00208 -0.00523 0.00552 0.00279 1.87332 D1 -0.00382 0.00002 0.00093 -0.00040 0.00033 -0.00350 D2 3.12526 0.00005 0.00094 -0.00034 0.00007 3.12534 D3 -3.13756 -0.00002 0.00042 -0.00138 -0.00088 -3.13844 D4 -0.00847 0.00001 0.00043 -0.00132 -0.00113 -0.00960 D5 0.01997 -0.00002 0.00600 -0.00051 0.00572 0.02568 D6 -3.12564 0.00001 0.00381 0.00212 0.00612 -3.11952 D7 -3.12949 0.00003 0.00658 0.00050 0.00701 -3.12248 D8 0.00809 0.00005 0.00439 0.00313 0.00741 0.01550 D9 -0.02553 -0.00001 -0.01025 0.00070 -0.00975 -0.03528 D10 3.05691 0.00013 -0.00089 -0.00517 -0.00730 3.04961 D11 3.12856 -0.00004 -0.01036 0.00062 -0.00962 3.11894 D12 -0.07218 0.00009 -0.00100 -0.00526 -0.00717 -0.07935 D13 0.03858 -0.00003 0.01257 -0.00017 0.01297 0.05155 D14 -3.09494 -0.00007 0.01256 -0.00807 0.00513 -3.08982 D15 -3.04036 -0.00020 0.00131 0.00542 0.00850 -3.03186 D16 0.10930 -0.00023 0.00131 -0.00248 0.00066 0.10996 D17 0.61972 -0.00044 -0.02859 -0.02963 -0.05811 0.56160 D18 2.74476 -0.00011 -0.03683 -0.02895 -0.06428 2.68048 D19 -1.39814 0.00000 -0.03967 -0.03351 -0.07301 -1.47116 D20 -2.58384 -0.00025 -0.01780 -0.03520 -0.05412 -2.63796 D21 -0.45879 0.00008 -0.02605 -0.03452 -0.06028 -0.51907 D22 1.68149 0.00019 -0.02888 -0.03907 -0.06902 1.61247 D23 -0.02302 0.00005 -0.00581 -0.00063 -0.00691 -0.02992 D24 3.12202 0.00001 -0.00606 -0.00194 -0.00813 3.11388 D25 3.11101 0.00009 -0.00580 0.00674 0.00045 3.11146 D26 -0.02714 0.00005 -0.00604 0.00542 -0.00078 -0.02792 D27 -1.73899 0.00094 0.06539 0.07995 0.14804 -1.59096 D28 0.42182 0.00062 0.09108 0.07654 0.16936 0.59118 D29 2.41983 0.00057 0.09806 0.06809 0.16600 2.58583 D30 1.41045 0.00091 0.06541 0.07230 0.14041 1.55086 D31 -2.71193 0.00058 0.09110 0.06889 0.16173 -2.55019 D32 -0.71391 0.00053 0.09808 0.06044 0.15837 -0.55554 D33 -0.00662 -0.00001 -0.00351 0.00105 -0.00230 -0.00892 D34 3.13898 -0.00003 -0.00130 -0.00156 -0.00266 3.13632 D35 3.13153 0.00003 -0.00327 0.00236 -0.00108 3.13045 D36 -0.00605 0.00001 -0.00107 -0.00025 -0.00144 -0.00749 D37 0.29429 -0.00112 -0.01463 -0.00248 -0.02080 0.27350 D38 2.24740 0.00191 -0.00050 -0.00507 -0.00790 2.23950 D39 2.47438 -0.00165 -0.02688 -0.00495 -0.03348 2.44089 D40 -1.85570 0.00138 -0.01275 -0.00754 -0.02059 -1.87628 D41 -1.86878 -0.00057 -0.01071 0.01220 0.00002 -1.86876 D42 0.08433 0.00245 0.00342 0.00961 0.01292 0.09725 D43 -0.55924 -0.00229 -0.13558 -0.12755 -0.25894 -0.81818 D44 1.62765 -0.00161 -0.12497 -0.12071 -0.24390 1.38375 D45 -2.64410 -0.00267 -0.13440 -0.13312 -0.26383 -2.90793 D46 0.20148 0.00272 0.09485 0.08729 0.17860 0.38008 D47 -1.70008 -0.00026 0.05072 0.10251 0.15191 -1.54817 Item Value Threshold Converged? Maximum Force 0.009156 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.310765 0.001800 NO RMS Displacement 0.070229 0.001200 NO Predicted change in Energy=-1.819634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490769 -0.057157 -0.113653 2 6 0 -0.100662 -0.088193 -0.138565 3 6 0 0.645718 1.106700 -0.053467 4 6 0 -0.028204 2.336638 0.014053 5 6 0 -1.436903 2.354556 0.058910 6 6 0 -2.162559 1.168948 0.001089 7 1 0 2.518645 0.144114 -0.523233 8 1 0 -2.066650 -0.978909 -0.176332 9 1 0 0.425771 -1.039992 -0.212349 10 6 0 2.123676 1.026327 0.035725 11 6 0 0.686180 3.654774 0.041074 12 1 0 -1.961238 3.308131 0.137637 13 1 0 -3.250078 1.183185 0.040703 14 1 0 0.894294 3.983308 1.085746 15 8 0 1.888919 3.704126 -0.712607 16 16 0 3.043725 2.489943 -0.599795 17 8 0 3.957703 2.853095 0.501479 18 1 0 0.077696 4.450264 -0.463050 19 1 0 2.420516 0.867098 1.105519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390677 0.000000 3 C 2.433673 1.411416 0.000000 4 C 2.808143 2.430710 1.404093 0.000000 5 C 2.418479 2.791336 2.430449 1.409527 0.000000 6 C 1.402783 2.418952 2.809497 2.432929 1.391254 7 H 4.035303 2.657575 2.157570 3.403274 4.568512 8 H 1.088666 2.158683 3.423712 3.896713 3.400575 9 H 2.156115 1.090182 2.163772 3.414525 3.881506 10 C 3.776304 2.494036 1.482827 2.519518 3.800323 11 C 4.305982 3.828994 2.550148 1.499518 2.489652 12 H 3.407294 3.882402 3.417460 2.166954 1.091068 13 H 2.158110 3.401082 3.897684 3.422227 2.158714 14 H 4.842773 4.366463 3.103944 2.170496 3.023525 15 O 5.091983 4.320838 2.954088 2.464430 3.671195 16 S 5.223571 4.092271 2.821749 3.136408 4.530811 17 O 6.207560 5.052837 3.785116 4.048674 5.435640 18 H 4.785291 4.553537 3.416113 2.169391 2.637887 19 H 4.199855 2.969287 2.133205 3.057299 4.264692 6 7 8 9 10 6 C 0.000000 7 H 4.820671 0.000000 8 H 2.157306 4.733546 0.000000 9 H 3.409461 2.424640 2.493430 0.000000 10 C 4.288748 1.116573 4.650245 2.685908 0.000000 11 C 3.781038 4.000137 5.394104 4.708807 2.995856 12 H 2.152970 5.524228 4.299814 4.972572 4.680121 13 H 1.088333 5.888621 2.474319 4.303302 5.376045 14 H 4.294352 4.468416 5.914697 5.209425 3.370113 15 O 4.832284 3.620235 6.153450 4.989761 2.790290 16 S 5.404765 2.405095 6.190977 4.411829 1.841886 17 O 6.367445 3.234115 7.171926 5.304736 2.630145 18 H 4.000151 4.950231 5.844344 5.506988 4.019721 19 H 4.723924 1.784704 5.018520 3.058231 1.121574 11 12 13 14 15 11 C 0.000000 12 H 2.671761 0.000000 13 H 4.647890 2.487147 0.000000 14 H 1.114713 3.083640 5.109660 0.000000 15 O 1.420230 3.962756 5.773379 2.073957 0.000000 16 S 2.706577 5.124733 6.459861 3.113076 1.679447 17 O 3.399635 5.947545 7.413030 3.317111 2.545216 18 H 1.121249 2.412995 4.690592 1.812084 1.974723 19 H 3.451391 5.108346 5.778354 3.469944 3.411291 16 17 18 19 16 S 0.000000 17 O 1.476496 0.000000 18 H 3.557933 4.305313 0.000000 19 H 2.435182 2.583020 4.559419 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 3.040133 -0.910763 0.092006 2 6 0 1.772065 -1.481651 0.083385 3 6 0 0.622004 -0.673900 -0.046976 4 6 0 0.764900 0.720688 -0.125596 5 6 0 2.055820 1.286533 -0.136156 6 6 0 3.184047 0.478938 -0.033775 7 1 0 -0.741272 -2.285878 0.398124 8 1 0 3.927501 -1.533857 0.189605 9 1 0 1.656285 -2.562543 0.165626 10 6 0 -0.704093 -1.325771 -0.170688 11 6 0 -0.405584 1.655032 -0.199904 12 1 0 2.169133 2.368187 -0.223428 13 1 0 4.180638 0.916089 -0.046918 14 1 0 -0.692328 1.864603 -1.256523 15 8 0 -1.555473 1.239412 0.522638 16 16 0 -2.141418 -0.330384 0.408834 17 8 0 -3.089517 -0.365092 -0.722512 18 1 0 -0.171536 2.630497 0.300985 19 1 0 -0.881559 -1.600154 -1.243604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3885537 0.6796812 0.5558961 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 339.8352618579 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003851 -0.001605 -0.002970 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.760844722766E-01 A.U. after 17 cycles NFock= 16 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 -0.000806771 0.000733961 0.000051673 2 6 0.002763597 0.000575614 -0.000009606 3 6 -0.000159870 0.002946560 0.000728430 4 6 -0.002409843 -0.002472716 -0.001248651 5 6 0.001832969 0.000610053 -0.001109174 6 6 -0.000185191 -0.001071354 -0.000050951 7 1 -0.001102428 0.003488836 0.003150056 8 1 0.000593985 -0.000655313 -0.000020266 9 1 -0.001033581 0.000275386 0.000088033 10 6 0.003948407 -0.000220955 -0.000570915 11 6 -0.004314334 0.007319015 0.004947915 12 1 0.000155074 -0.000651403 -0.000215302 13 1 -0.000143744 0.000720811 -0.000006922 14 1 0.001388482 -0.001626766 -0.002352528 15 8 -0.001941275 -0.007537149 -0.003757874 16 16 0.006463884 0.003537512 0.009248348 17 8 -0.006214625 -0.004945792 -0.007037960 18 1 0.001956136 -0.001175922 0.002069261 19 1 -0.000790872 0.000149620 -0.003903567 ------------------------------------------------------------------- Cartesian Forces: Max 0.009248348 RMS 0.003076687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010312814 RMS 0.001709497 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.45D-03 DEPred=-1.82D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 3.4056D+00 1.9961D+00 Trust test= 1.34D+00 RLast= 6.65D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.01681 0.01843 0.01891 0.02019 Eigenvalues --- 0.02034 0.02125 0.02157 0.02200 0.02293 Eigenvalues --- 0.03934 0.04509 0.05233 0.06854 0.07808 Eigenvalues --- 0.08024 0.10524 0.12258 0.12544 0.12955 Eigenvalues --- 0.14382 0.16000 0.16009 0.16031 0.16478 Eigenvalues --- 0.17475 0.22001 0.22073 0.22861 0.24350 Eigenvalues --- 0.25075 0.33221 0.33655 0.33686 0.33841 Eigenvalues --- 0.33928 0.37110 0.37246 0.37502 0.39475 Eigenvalues --- 0.39963 0.40810 0.41607 0.42286 0.44807 Eigenvalues --- 0.47569 0.48467 0.51216 0.55534 0.63657 Eigenvalues --- 1.23314 RFO step: Lambda=-1.09600903D-03 EMin= 3.57741808D-03 Quartic linear search produced a step of 0.40118. Iteration 1 RMS(Cart)= 0.04988829 RMS(Int)= 0.00300004 Iteration 2 RMS(Cart)= 0.00307262 RMS(Int)= 0.00147352 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00147349 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 0.00024 -0.00049 0.00063 0.00049 2.62849 R2 2.65088 -0.00029 0.00099 -0.00102 0.00050 2.65138 R3 2.05728 0.00024 -0.00070 0.00031 -0.00039 2.05689 R4 2.66719 -0.00129 -0.00052 -0.00175 -0.00245 2.66474 R5 2.06014 -0.00075 0.00081 -0.00110 -0.00029 2.05985 R6 2.65335 -0.00145 0.00206 0.00033 0.00228 2.65563 R7 2.80214 -0.00014 0.00179 0.00041 0.00352 2.80566 R8 2.66362 -0.00173 0.00168 -0.00299 -0.00166 2.66196 R9 2.83368 0.00006 -0.00260 0.00064 -0.00292 2.83076 R10 2.62909 0.00017 -0.00064 0.00060 0.00015 2.62924 R11 2.06182 -0.00066 0.00066 -0.00106 -0.00040 2.06142 R12 2.05665 0.00015 -0.00023 0.00016 -0.00007 2.05659 R13 2.11002 -0.00472 0.00777 -0.00690 0.00087 2.11089 R14 3.48066 -0.00509 -0.00034 -0.00219 -0.00129 3.47937 R15 2.11947 -0.00395 0.00759 -0.00434 0.00325 2.12272 R16 2.10650 -0.00242 0.00148 -0.00505 -0.00357 2.10294 R17 2.68384 0.00152 0.00162 0.00530 0.00535 2.68920 R18 2.11885 -0.00283 0.00471 -0.00488 -0.00018 2.11868 R19 3.17370 -0.00057 0.00504 -0.00745 -0.00309 3.17061 R20 2.79017 -0.01031 0.01653 0.00036 0.01689 2.80706 A1 2.09402 -0.00021 0.00039 0.00067 0.00132 2.09534 A2 2.10463 -0.00077 0.00415 -0.00238 0.00163 2.10626 A3 2.08452 0.00098 -0.00454 0.00173 -0.00294 2.08158 A4 2.10438 0.00032 -0.00257 -0.00041 -0.00344 2.10094 A5 2.09831 -0.00095 0.00469 -0.00198 0.00294 2.10125 A6 2.08042 0.00063 -0.00212 0.00242 0.00053 2.08095 A7 2.08365 -0.00035 0.00343 -0.00044 0.00290 2.08655 A8 2.07695 -0.00234 0.00903 -0.00135 0.00963 2.08658 A9 2.12114 0.00271 -0.01239 0.00201 -0.01225 2.10889 A10 2.08559 0.00075 -0.00220 0.00155 0.00029 2.08588 A11 2.14387 -0.00171 -0.00292 -0.01067 -0.01779 2.12607 A12 2.05373 0.00096 0.00513 0.00912 0.01750 2.07123 A13 2.10496 0.00015 -0.00117 -0.00042 -0.00239 2.10257 A14 2.08713 0.00011 -0.00024 -0.00002 0.00014 2.08727 A15 2.09109 -0.00026 0.00142 0.00044 0.00225 2.09334 A16 2.09263 -0.00064 0.00192 -0.00046 0.00156 2.09419 A17 2.08627 0.00106 -0.00482 0.00176 -0.00311 2.08317 A18 2.10428 -0.00041 0.00290 -0.00131 0.00154 2.10582 A19 1.94474 0.00005 -0.00362 0.00078 -0.00205 1.94269 A20 2.01978 0.00009 -0.00273 -0.00110 -0.00462 2.01516 A21 1.90590 0.00037 -0.00660 -0.00192 -0.00888 1.89701 A22 1.85295 -0.00052 0.00190 0.00120 0.00333 1.85627 A23 1.84595 -0.00051 0.00993 -0.00035 0.00945 1.85540 A24 1.88569 0.00045 0.00284 0.00155 0.00449 1.89018 A25 1.94433 0.00153 0.00493 0.00799 0.01399 1.95832 A26 2.00914 -0.00332 -0.01207 -0.02238 -0.04150 1.96764 A27 1.93586 0.00118 0.00558 0.01030 0.01817 1.95403 A28 1.90602 -0.00026 0.01022 -0.00170 0.01084 1.91686 A29 1.88975 -0.00016 -0.01130 0.00059 -0.01132 1.87844 A30 1.76841 0.00109 0.00184 0.00589 0.01033 1.77874 A31 2.11945 0.00375 -0.03012 0.00110 -0.03658 2.08287 A32 1.82781 -0.00213 0.00193 -0.01282 -0.01551 1.81231 A33 1.82069 -0.00193 0.00847 -0.00400 0.00425 1.82494 A34 1.87332 0.00235 0.00112 0.01059 0.01335 1.88666 D1 -0.00350 0.00008 0.00013 0.00159 0.00173 -0.00177 D2 3.12534 0.00033 0.00003 0.00454 0.00460 3.12994 D3 -3.13844 -0.00011 -0.00035 -0.00147 -0.00184 -3.14028 D4 -0.00960 0.00014 -0.00045 0.00148 0.00102 -0.00858 D5 0.02568 -0.00024 0.00229 -0.00462 -0.00234 0.02334 D6 -3.11952 -0.00016 0.00245 -0.00514 -0.00272 -3.12224 D7 -3.12248 -0.00006 0.00281 -0.00161 0.00120 -3.12129 D8 0.01550 0.00002 0.00297 -0.00213 0.00082 0.01632 D9 -0.03528 0.00032 -0.00391 0.00651 0.00264 -0.03264 D10 3.04961 0.00072 -0.00293 0.01083 0.00790 3.05751 D11 3.11894 0.00009 -0.00386 0.00361 -0.00021 3.11873 D12 -0.07935 0.00049 -0.00288 0.00794 0.00505 -0.07431 D13 0.05155 -0.00055 0.00520 -0.01140 -0.00627 0.04528 D14 -3.08982 -0.00063 0.00206 -0.00474 -0.00258 -3.09240 D15 -3.03186 -0.00078 0.00341 -0.01572 -0.01234 -3.04420 D16 0.10996 -0.00087 0.00026 -0.00906 -0.00864 0.10131 D17 0.56160 -0.00057 -0.02331 -0.02065 -0.04402 0.51758 D18 2.68048 -0.00116 -0.02579 -0.01925 -0.04468 2.63581 D19 -1.47116 -0.00020 -0.02929 -0.01950 -0.04896 -1.52011 D20 -2.63796 -0.00028 -0.02171 -0.01631 -0.03818 -2.67613 D21 -0.51907 -0.00086 -0.02418 -0.01491 -0.03883 -0.55790 D22 1.61247 0.00010 -0.02769 -0.01516 -0.04311 1.56936 D23 -0.02992 0.00040 -0.00277 0.00849 0.00582 -0.02411 D24 3.11388 0.00022 -0.00326 0.00948 0.00630 3.12018 D25 3.11146 0.00048 0.00018 0.00217 0.00223 3.11369 D26 -0.02792 0.00031 -0.00031 0.00316 0.00272 -0.02521 D27 -1.59096 0.00143 0.05939 0.05650 0.11688 -1.47407 D28 0.59118 -0.00031 0.06794 0.04287 0.10997 0.70115 D29 2.58583 -0.00020 0.06660 0.04331 0.10890 2.69474 D30 1.55086 0.00135 0.05633 0.06304 0.12055 1.67141 D31 -2.55019 -0.00039 0.06488 0.04942 0.11364 -2.43656 D32 -0.55554 -0.00029 0.06354 0.04986 0.11257 -0.44297 D33 -0.00892 -0.00002 -0.00092 -0.00044 -0.00140 -0.01032 D34 3.13632 -0.00010 -0.00107 0.00008 -0.00101 3.13531 D35 3.13045 0.00016 -0.00043 -0.00143 -0.00189 3.12856 D36 -0.00749 0.00007 -0.00058 -0.00091 -0.00150 -0.00899 D37 0.27350 0.00026 -0.00834 -0.00190 -0.01135 0.26215 D38 2.23950 0.00127 -0.00317 0.00328 -0.00101 2.23850 D39 2.44089 -0.00002 -0.01343 -0.00070 -0.01456 2.42634 D40 -1.87628 0.00099 -0.00826 0.00448 -0.00421 -1.88050 D41 -1.86876 -0.00065 0.00001 0.00018 -0.00002 -1.86878 D42 0.09725 0.00036 0.00518 0.00535 0.01032 0.10757 D43 -0.81818 -0.00122 -0.10388 -0.06663 -0.16831 -0.98649 D44 1.38375 -0.00194 -0.09785 -0.07461 -0.17251 1.21125 D45 -2.90793 -0.00171 -0.10584 -0.07181 -0.17617 -3.08410 D46 0.38008 0.00107 0.07165 0.04353 0.11270 0.49278 D47 -1.54817 0.00322 0.06094 0.04933 0.10948 -1.43869 Item Value Threshold Converged? Maximum Force 0.010313 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.235279 0.001800 NO RMS Displacement 0.050861 0.001200 NO Predicted change in Energy=-8.943890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493584 -0.058405 -0.126737 2 6 0 -0.103085 -0.092407 -0.134878 3 6 0 0.639953 1.102284 -0.039787 4 6 0 -0.033438 2.334100 0.023774 5 6 0 -1.441746 2.354665 0.046985 6 6 0 -2.165859 1.168582 -0.021395 7 1 0 2.522812 0.137109 -0.464805 8 1 0 -2.072035 -0.977627 -0.198646 9 1 0 0.424893 -1.043409 -0.205554 10 6 0 2.120029 1.038276 0.058098 11 6 0 0.705141 3.636747 0.062998 12 1 0 -1.965475 3.309038 0.116591 13 1 0 -3.253836 1.180540 0.002171 14 1 0 1.018798 3.911437 1.094767 15 8 0 1.832283 3.656324 -0.805490 16 16 0 3.022403 2.486116 -0.634366 17 8 0 3.936056 2.913199 0.456206 18 1 0 0.087555 4.481132 -0.340227 19 1 0 2.404912 0.929254 1.139182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390939 0.000000 3 C 2.430378 1.410119 0.000000 4 C 2.806912 2.432685 1.405299 0.000000 5 C 2.419870 2.795219 2.430938 1.408650 0.000000 6 C 1.403049 2.420333 2.806656 2.430574 1.391333 7 H 4.035338 2.656476 2.158093 3.405862 4.571346 8 H 1.088460 2.159733 3.421425 3.895238 3.400260 9 H 2.158008 1.090028 2.162806 3.416171 3.885232 10 C 3.780882 2.501584 1.484690 2.513515 3.797268 11 C 4.304014 3.820861 2.537384 1.497974 2.500623 12 H 3.409041 3.886073 3.417963 2.166077 1.090855 13 H 2.156407 3.400943 3.894801 3.420838 2.159687 14 H 4.854254 4.336060 3.053207 2.177664 3.094457 15 O 5.032028 4.271809 2.920800 2.432462 3.624954 16 S 5.208302 4.082518 2.818614 3.129604 4.517759 17 O 6.217012 5.069291 3.793378 4.034753 5.422193 18 H 4.811754 4.582115 3.436863 2.181029 2.647746 19 H 4.216194 2.992836 2.129551 3.027090 4.245170 6 7 8 9 10 6 C 0.000000 7 H 4.821223 0.000000 8 H 2.155559 4.735621 0.000000 9 H 3.411571 2.421177 2.497805 0.000000 10 C 4.288606 1.117034 4.658668 2.697482 0.000000 11 C 3.787031 3.978690 5.391995 4.696224 2.958713 12 H 2.154239 5.526652 4.299561 4.976086 4.674519 13 H 1.088298 5.888674 2.468738 4.303737 5.376039 14 H 4.348691 4.351997 5.926982 5.156943 3.246913 15 O 4.773762 3.602468 6.089783 4.942485 2.771779 16 S 5.387921 2.407526 6.175814 4.403236 1.841203 17 O 6.364367 3.248415 7.187804 5.331129 2.640413 18 H 4.019020 4.981620 5.872131 5.536469 4.017820 19 H 4.721882 1.792811 5.046686 3.101643 1.123293 11 12 13 14 15 11 C 0.000000 12 H 2.691181 0.000000 13 H 4.659415 2.490677 0.000000 14 H 1.112827 3.197749 5.187193 0.000000 15 O 1.423061 3.923494 5.714055 2.082742 0.000000 16 S 2.679547 5.110779 6.442119 3.005973 1.677813 17 O 3.334209 5.924533 7.409643 3.148751 2.563196 18 H 1.121156 2.407783 4.709144 1.803046 1.985158 19 H 3.373116 5.080290 5.777315 3.288875 3.398023 16 17 18 19 16 S 0.000000 17 O 1.485432 0.000000 18 H 3.560891 4.231275 0.000000 19 H 2.439383 2.597478 4.491618 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 3.036967 -0.900669 0.105843 2 6 0 1.772863 -1.480233 0.076563 3 6 0 0.623404 -0.676923 -0.071328 4 6 0 0.759208 0.719603 -0.149669 5 6 0 2.045503 1.293633 -0.134594 6 6 0 3.175152 0.490394 -0.014148 7 1 0 -0.741324 -2.300411 0.327628 8 1 0 3.927624 -1.516111 0.218564 9 1 0 1.659802 -2.561287 0.158411 10 6 0 -0.707344 -1.320876 -0.208209 11 6 0 -0.430674 1.624649 -0.244539 12 1 0 2.153295 2.376124 -0.215581 13 1 0 4.170620 0.930166 -0.008027 14 1 0 -0.789761 1.738838 -1.291631 15 8 0 -1.504969 1.210271 0.591693 16 16 0 -2.131201 -0.336750 0.419610 17 8 0 -3.099278 -0.320013 -0.706914 18 1 0 -0.210399 2.649740 0.152521 19 1 0 -0.887144 -1.548594 -1.293384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4045337 0.6817291 0.5603297 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 340.2445470049 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002410 -0.001332 -0.000418 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772688261206E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001151977 0.001050910 -0.000071521 2 6 0.002975618 0.000701752 -0.000128345 3 6 0.000968409 0.003682867 0.000190817 4 6 -0.004306904 -0.003104727 -0.000241100 5 6 0.002431769 0.001050639 -0.000923673 6 6 -0.000307889 -0.001718491 -0.000079018 7 1 -0.000895301 0.004003132 0.003539933 8 1 0.000729920 -0.000907601 0.000067553 9 1 -0.001189222 0.000207383 0.000141117 10 6 0.002842245 -0.001406995 0.001220666 11 6 -0.004566210 0.008785878 0.003867603 12 1 0.000097787 -0.000646393 -0.000178204 13 1 -0.000192846 0.000956264 -0.000008512 14 1 0.000987261 -0.001740998 -0.001841025 15 8 -0.000889028 -0.005367540 -0.001447701 16 16 0.012011765 0.004475329 0.011045184 17 8 -0.011548009 -0.007139758 -0.011460361 18 1 0.002153192 -0.002593108 0.001306301 19 1 -0.000150581 -0.000288544 -0.004999712 ------------------------------------------------------------------- Cartesian Forces: Max 0.012011765 RMS 0.003980007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017569626 RMS 0.002253692 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.18D-03 DEPred=-8.94D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 3.4056D+00 1.3734D+00 Trust test= 1.32D+00 RLast= 4.58D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01662 0.01851 0.01916 0.02019 Eigenvalues --- 0.02045 0.02125 0.02158 0.02200 0.02295 Eigenvalues --- 0.03852 0.04600 0.05312 0.07034 0.07638 Eigenvalues --- 0.07971 0.10752 0.12115 0.12295 0.12908 Eigenvalues --- 0.14244 0.15756 0.16000 0.16010 0.16092 Eigenvalues --- 0.16523 0.21643 0.22001 0.22748 0.24270 Eigenvalues --- 0.24654 0.33174 0.33655 0.33685 0.33839 Eigenvalues --- 0.33907 0.37113 0.37253 0.37525 0.38278 Eigenvalues --- 0.39672 0.40706 0.41299 0.42083 0.44798 Eigenvalues --- 0.47044 0.48471 0.51065 0.53291 0.63415 Eigenvalues --- 1.14767 RFO step: Lambda=-1.04443007D-03 EMin= 3.45124277D-03 Quartic linear search produced a step of 0.52120. Iteration 1 RMS(Cart)= 0.04010712 RMS(Int)= 0.00157961 Iteration 2 RMS(Cart)= 0.00161003 RMS(Int)= 0.00077960 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00077960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 0.00048 0.00026 0.00211 0.00253 2.63103 R2 2.65138 -0.00038 0.00026 -0.00254 -0.00203 2.64935 R3 2.05689 0.00037 -0.00020 0.00075 0.00055 2.05744 R4 2.66474 -0.00118 -0.00128 -0.00169 -0.00305 2.66169 R5 2.05985 -0.00077 -0.00015 -0.00150 -0.00165 2.05820 R6 2.65563 -0.00104 0.00119 0.00048 0.00136 2.65699 R7 2.80566 -0.00014 0.00184 -0.00012 0.00217 2.80783 R8 2.66196 -0.00211 -0.00086 -0.00494 -0.00597 2.65599 R9 2.83076 0.00070 -0.00152 0.00370 0.00162 2.83238 R10 2.62924 0.00049 0.00008 0.00214 0.00231 2.63155 R11 2.06142 -0.00062 -0.00021 -0.00130 -0.00151 2.05991 R12 2.05659 0.00020 -0.00003 0.00015 0.00012 2.05670 R13 2.11089 -0.00521 0.00045 -0.01110 -0.01065 2.10024 R14 3.47937 -0.00421 -0.00067 -0.00432 -0.00417 3.47520 R15 2.12272 -0.00482 0.00169 -0.00913 -0.00744 2.11528 R16 2.10294 -0.00186 -0.00186 -0.00553 -0.00739 2.09555 R17 2.68920 0.00215 0.00279 0.00719 0.00913 2.69832 R18 2.11868 -0.00361 -0.00009 -0.00982 -0.00991 2.10877 R19 3.17061 0.00062 -0.00161 -0.00404 -0.00569 3.16492 R20 2.80706 -0.01757 0.00880 -0.01281 -0.00401 2.80305 A1 2.09534 -0.00016 0.00069 0.00053 0.00131 2.09665 A2 2.10626 -0.00104 0.00085 -0.00549 -0.00468 2.10158 A3 2.08158 0.00121 -0.00153 0.00496 0.00338 2.08495 A4 2.10094 0.00053 -0.00179 0.00123 -0.00081 2.10013 A5 2.10125 -0.00123 0.00153 -0.00574 -0.00408 2.09717 A6 2.08095 0.00069 0.00027 0.00451 0.00491 2.08586 A7 2.08655 -0.00087 0.00151 -0.00303 -0.00156 2.08499 A8 2.08658 -0.00262 0.00502 -0.00692 -0.00089 2.08568 A9 2.10889 0.00350 -0.00639 0.01030 0.00290 2.11179 A10 2.08588 0.00116 0.00015 0.00322 0.00382 2.08969 A11 2.12607 -0.00220 -0.00927 -0.01074 -0.02214 2.10393 A12 2.07123 0.00104 0.00912 0.00748 0.01821 2.08944 A13 2.10257 0.00011 -0.00125 0.00022 -0.00144 2.10113 A14 2.08727 0.00018 0.00007 0.00057 0.00085 2.08812 A15 2.09334 -0.00029 0.00117 -0.00079 0.00059 2.09393 A16 2.09419 -0.00076 0.00081 -0.00161 -0.00079 2.09340 A17 2.08317 0.00136 -0.00162 0.00527 0.00365 2.08682 A18 2.10582 -0.00060 0.00080 -0.00366 -0.00286 2.10296 A19 1.94269 0.00051 -0.00107 0.00187 0.00105 1.94374 A20 2.01516 -0.00037 -0.00241 -0.00158 -0.00473 2.01043 A21 1.89701 0.00103 -0.00463 0.00434 -0.00012 1.89690 A22 1.85627 -0.00064 0.00173 0.00205 0.00404 1.86031 A23 1.85540 -0.00097 0.00492 -0.00850 -0.00367 1.85174 A24 1.89018 0.00035 0.00234 0.00103 0.00353 1.89371 A25 1.95832 0.00063 0.00729 0.00288 0.01044 1.96876 A26 1.96764 -0.00266 -0.02163 -0.01726 -0.04208 1.92555 A27 1.95403 0.00079 0.00947 0.00689 0.01727 1.97130 A28 1.91686 -0.00021 0.00565 -0.00667 -0.00067 1.91619 A29 1.87844 0.00047 -0.00590 0.00782 0.00143 1.87986 A30 1.77874 0.00115 0.00538 0.00756 0.01492 1.79366 A31 2.08287 0.00340 -0.01907 0.01329 -0.01043 2.07244 A32 1.81231 -0.00173 -0.00808 -0.01179 -0.02170 1.79061 A33 1.82494 -0.00321 0.00222 -0.00788 -0.00575 1.81919 A34 1.88666 0.00160 0.00696 0.00740 0.01474 1.90140 D1 -0.00177 0.00009 0.00090 0.00266 0.00364 0.00187 D2 3.12994 0.00032 0.00240 0.00329 0.00584 3.13578 D3 -3.14028 -0.00005 -0.00096 0.00221 0.00123 -3.13905 D4 -0.00858 0.00017 0.00053 0.00284 0.00343 -0.00514 D5 0.02334 -0.00026 -0.00122 -0.00633 -0.00762 0.01572 D6 -3.12224 -0.00017 -0.00142 -0.00612 -0.00762 -3.12986 D7 -3.12129 -0.00012 0.00062 -0.00590 -0.00525 -3.12654 D8 0.01632 -0.00003 0.00043 -0.00569 -0.00525 0.01107 D9 -0.03264 0.00036 0.00138 0.00820 0.00963 -0.02300 D10 3.05751 0.00078 0.00412 0.01632 0.02076 3.07827 D11 3.11873 0.00015 -0.00011 0.00764 0.00750 3.12622 D12 -0.07431 0.00057 0.00263 0.01575 0.01862 -0.05568 D13 0.04528 -0.00062 -0.00327 -0.01518 -0.01870 0.02658 D14 -3.09240 -0.00065 -0.00134 -0.00461 -0.00615 -3.09855 D15 -3.04420 -0.00085 -0.00643 -0.02288 -0.02988 -3.07408 D16 0.10131 -0.00089 -0.00451 -0.01231 -0.01733 0.08398 D17 0.51758 -0.00057 -0.02295 -0.01643 -0.03944 0.47814 D18 2.63581 -0.00130 -0.02329 -0.01339 -0.03675 2.59906 D19 -1.52011 -0.00031 -0.02552 -0.00979 -0.03551 -1.55562 D20 -2.67613 -0.00028 -0.01990 -0.00861 -0.02827 -2.70441 D21 -0.55790 -0.00101 -0.02024 -0.00557 -0.02558 -0.58349 D22 1.56936 -0.00002 -0.02247 -0.00197 -0.02434 1.54502 D23 -0.02411 0.00045 0.00303 0.01158 0.01487 -0.00923 D24 3.12018 0.00024 0.00328 0.01096 0.01443 3.13461 D25 3.11369 0.00047 0.00116 0.00130 0.00234 3.11602 D26 -0.02521 0.00026 0.00142 0.00068 0.00189 -0.02332 D27 -1.47407 0.00119 0.06092 0.03619 0.09723 -1.37684 D28 0.70115 -0.00069 0.05732 0.01599 0.07204 0.77319 D29 2.69474 -0.00043 0.05676 0.01901 0.07476 2.76950 D30 1.67141 0.00116 0.06283 0.04668 0.10981 1.78122 D31 -2.43656 -0.00072 0.05923 0.02648 0.08462 -2.35193 D32 -0.44297 -0.00046 0.05867 0.02951 0.08735 -0.35562 D33 -0.01032 -0.00003 -0.00073 -0.00086 -0.00169 -0.01201 D34 3.13531 -0.00013 -0.00053 -0.00109 -0.00170 3.13361 D35 3.12856 0.00018 -0.00098 -0.00023 -0.00123 3.12733 D36 -0.00899 0.00008 -0.00078 -0.00046 -0.00125 -0.01024 D37 0.26215 0.00078 -0.00592 0.00499 -0.00091 0.26124 D38 2.23850 0.00064 -0.00053 0.00557 0.00485 2.24335 D39 2.42634 0.00069 -0.00759 0.00793 0.00037 2.42671 D40 -1.88050 0.00056 -0.00220 0.00851 0.00613 -1.87437 D41 -1.86878 -0.00058 -0.00001 -0.00037 -0.00020 -1.86898 D42 0.10757 -0.00071 0.00538 0.00021 0.00556 0.11313 D43 -0.98649 -0.00023 -0.08772 -0.02263 -0.10988 -1.09637 D44 1.21125 -0.00157 -0.08991 -0.03695 -0.12726 1.08398 D45 -3.08410 -0.00056 -0.09182 -0.02701 -0.11856 3.08053 D46 0.49278 -0.00007 0.05874 0.01068 0.06814 0.56093 D47 -1.43869 0.00367 0.05706 0.02186 0.07871 -1.35998 Item Value Threshold Converged? Maximum Force 0.017570 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.193774 0.001800 NO RMS Displacement 0.040433 0.001200 NO Predicted change in Energy=-8.219474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492488 -0.057664 -0.133743 2 6 0 -0.100577 -0.087497 -0.122143 3 6 0 0.635653 1.109025 -0.021239 4 6 0 -0.045904 2.337299 0.039710 5 6 0 -1.451250 2.355763 0.031763 6 6 0 -2.170893 1.166184 -0.047140 7 1 0 2.518396 0.138907 -0.421803 8 1 0 -2.062946 -0.981918 -0.209310 9 1 0 0.426895 -1.038396 -0.183937 10 6 0 2.117472 1.050770 0.071121 11 6 0 0.713819 3.628268 0.091857 12 1 0 -1.978184 3.308473 0.085677 13 1 0 -3.259188 1.178020 -0.045945 14 1 0 1.109575 3.853479 1.102970 15 8 0 1.783713 3.612694 -0.853635 16 16 0 3.004684 2.481175 -0.669628 17 8 0 3.924073 2.934876 0.402331 18 1 0 0.106171 4.504297 -0.237687 19 1 0 2.406758 0.973198 1.149666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392279 0.000000 3 C 2.429568 1.408504 0.000000 4 C 2.803308 2.430807 1.406019 0.000000 5 C 2.419446 2.795984 2.431528 1.405490 0.000000 6 C 1.401976 2.421477 2.807247 2.427886 1.392554 7 H 4.026017 2.645766 2.155529 3.409040 4.569274 8 H 1.088751 2.158351 3.419043 3.892001 3.401823 9 H 2.156011 1.089152 2.163670 3.415973 3.885134 10 C 3.781852 2.500549 1.485837 2.517208 3.800044 11 C 4.301718 3.809980 2.522991 1.498833 2.512052 12 H 3.408067 3.886028 3.417769 2.163100 1.090056 13 H 2.157742 3.403552 3.895530 3.417083 2.159110 14 H 4.857698 4.300775 3.003411 2.182763 3.154119 15 O 4.972249 4.216283 2.877374 2.402539 3.581731 16 S 5.192054 4.066997 2.813452 3.135275 4.512541 17 O 6.211424 5.060397 3.785082 4.031042 5.419113 18 H 4.835079 4.597898 3.443119 2.189967 2.667276 19 H 4.232486 3.004880 2.127506 3.018000 4.247990 6 7 8 9 10 6 C 0.000000 7 H 4.815091 0.000000 8 H 2.156918 4.721240 0.000000 9 H 3.409896 2.411846 2.490611 0.000000 10 C 4.291547 1.111400 4.656862 2.699578 0.000000 11 C 3.795094 3.961816 5.390264 4.683604 2.934990 12 H 2.155035 5.524755 4.301355 4.975175 4.676733 13 H 1.088360 5.882304 2.474472 4.303341 5.379439 14 H 4.393834 4.255321 5.930264 5.104177 3.152102 15 O 4.719614 3.576791 6.026807 4.891021 2.744089 16 S 5.376178 2.405018 6.155143 4.389564 1.838998 17 O 6.362303 3.236134 7.180513 5.325491 2.631228 18 H 4.045284 4.990927 5.899527 5.552224 4.008433 19 H 4.735449 1.782701 5.064342 3.121677 1.119358 11 12 13 14 15 11 C 0.000000 12 H 2.710939 0.000000 13 H 4.669849 2.489402 0.000000 14 H 1.108916 3.296388 5.250160 0.000000 15 O 1.427890 3.889310 5.657813 2.083445 0.000000 16 S 2.672779 5.107239 6.428319 2.935432 1.674803 17 O 3.298927 5.922540 7.408557 3.042388 2.572553 18 H 1.115912 2.424685 4.735664 1.796592 1.997122 19 H 3.321807 5.080679 5.794341 3.159253 3.371697 16 17 18 19 16 S 0.000000 17 O 1.483313 0.000000 18 H 3.561036 4.177209 0.000000 19 H 2.437487 2.590161 4.436903 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 3.025747 -0.904784 0.115281 2 6 0 1.759223 -1.480460 0.060919 3 6 0 0.616814 -0.672162 -0.098576 4 6 0 0.762798 0.724189 -0.174628 5 6 0 2.046280 1.294651 -0.123157 6 6 0 3.171614 0.485874 0.013632 7 1 0 -0.747876 -2.299131 0.271415 8 1 0 3.909912 -1.528497 0.236165 9 1 0 1.645772 -2.561192 0.134397 10 6 0 -0.717864 -1.310574 -0.235598 11 6 0 -0.440280 1.610773 -0.288959 12 1 0 2.158206 2.376955 -0.188832 13 1 0 4.166803 0.925263 0.046223 14 1 0 -0.851350 1.646758 -1.318240 15 8 0 -1.455380 1.189361 0.622553 16 16 0 -2.124997 -0.334140 0.434080 17 8 0 -3.104428 -0.295252 -0.679212 18 1 0 -0.239620 2.660135 0.033277 19 1 0 -0.909418 -1.511961 -1.319901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187878 0.6845698 0.5642742 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 340.7550010321 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001241 -0.001082 0.001239 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.782917803394E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.001035889 0.000665400 -0.000116509 2 6 0.001781989 0.000495445 -0.000215587 3 6 0.001098105 0.001924183 -0.000359591 4 6 -0.002967482 -0.001922851 0.000528321 5 6 0.001638437 0.001117327 -0.000378183 6 6 -0.000375712 -0.001482051 -0.000054461 7 1 -0.000007754 0.001839688 0.002052710 8 1 0.000492024 -0.000609666 0.000089184 9 1 -0.000702607 0.000005099 0.000099636 10 6 0.000844325 -0.000860565 0.001807302 11 6 -0.002648752 0.005595298 0.001859812 12 1 -0.000105737 -0.000297949 -0.000058461 13 1 -0.000116014 0.000676090 -0.000034415 14 1 0.000446042 -0.001224033 -0.000183236 15 8 -0.000351804 -0.001044697 -0.000807763 16 16 0.010665009 0.003622674 0.008798854 17 8 -0.010405705 -0.005970036 -0.009974557 18 1 0.001340453 -0.002167766 0.000006445 19 1 0.000411072 -0.000361591 -0.003059502 ------------------------------------------------------------------- Cartesian Forces: Max 0.010665009 RMS 0.003113318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015484137 RMS 0.001749169 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.02D-03 DEPred=-8.22D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 3.4056D+00 1.0153D+00 Trust test= 1.24D+00 RLast= 3.38D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.01648 0.01850 0.01920 0.02016 Eigenvalues --- 0.02053 0.02125 0.02157 0.02199 0.02295 Eigenvalues --- 0.03816 0.04641 0.05361 0.07045 0.07447 Eigenvalues --- 0.07969 0.10747 0.11990 0.12208 0.12782 Eigenvalues --- 0.13466 0.14961 0.16000 0.16009 0.16042 Eigenvalues --- 0.16620 0.21395 0.21997 0.22599 0.23172 Eigenvalues --- 0.24575 0.33078 0.33649 0.33659 0.33746 Eigenvalues --- 0.33852 0.34787 0.37159 0.37268 0.37583 Eigenvalues --- 0.39592 0.40699 0.41148 0.41926 0.44843 Eigenvalues --- 0.45947 0.48471 0.50886 0.52545 0.63431 Eigenvalues --- 0.88313 RFO step: Lambda=-5.20107922D-04 EMin= 4.71379832D-03 Quartic linear search produced a step of 0.57987. Iteration 1 RMS(Cart)= 0.02044371 RMS(Int)= 0.00035595 Iteration 2 RMS(Cart)= 0.00028353 RMS(Int)= 0.00026511 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63103 0.00061 0.00147 0.00178 0.00330 2.63432 R2 2.64935 -0.00019 -0.00118 -0.00197 -0.00307 2.64628 R3 2.05744 0.00025 0.00032 0.00061 0.00093 2.05837 R4 2.66169 -0.00048 -0.00177 -0.00018 -0.00198 2.65971 R5 2.05820 -0.00035 -0.00096 -0.00050 -0.00146 2.05674 R6 2.65699 0.00002 0.00079 0.00035 0.00096 2.65795 R7 2.80783 0.00012 0.00126 -0.00166 -0.00035 2.80747 R8 2.65599 -0.00111 -0.00346 -0.00247 -0.00598 2.65001 R9 2.83238 0.00078 0.00094 0.00394 0.00471 2.83709 R10 2.63155 0.00069 0.00134 0.00210 0.00346 2.63501 R11 2.05991 -0.00021 -0.00088 -0.00019 -0.00107 2.05884 R12 2.05670 0.00012 0.00007 0.00006 0.00013 2.05683 R13 2.10024 -0.00242 -0.00617 -0.00497 -0.01115 2.08909 R14 3.47520 -0.00177 -0.00242 -0.00087 -0.00300 3.47220 R15 2.11528 -0.00282 -0.00431 -0.00649 -0.01081 2.10448 R16 2.09555 -0.00026 -0.00429 0.00007 -0.00422 2.09133 R17 2.69832 0.00164 0.00529 0.00268 0.00773 2.70606 R18 2.10877 -0.00243 -0.00575 -0.00686 -0.01261 2.09616 R19 3.16492 0.00128 -0.00330 0.00318 -0.00002 3.16490 R20 2.80305 -0.01548 -0.00232 -0.01905 -0.02138 2.78168 A1 2.09665 -0.00005 0.00076 -0.00014 0.00062 2.09728 A2 2.10158 -0.00073 -0.00272 -0.00430 -0.00702 2.09455 A3 2.08495 0.00078 0.00196 0.00445 0.00640 2.09136 A4 2.10013 0.00042 -0.00047 0.00210 0.00153 2.10166 A5 2.09717 -0.00083 -0.00237 -0.00480 -0.00712 2.09006 A6 2.08586 0.00041 0.00285 0.00269 0.00559 2.09144 A7 2.08499 -0.00075 -0.00090 -0.00324 -0.00416 2.08083 A8 2.08568 -0.00132 -0.00052 -0.00595 -0.00615 2.07953 A9 2.11179 0.00208 0.00168 0.00927 0.01059 2.12238 A10 2.08969 0.00082 0.00221 0.00217 0.00445 2.09415 A11 2.10393 -0.00120 -0.01284 -0.00015 -0.01364 2.09029 A12 2.08944 0.00039 0.01056 -0.00209 0.00893 2.09838 A13 2.10113 0.00000 -0.00083 0.00066 -0.00032 2.10082 A14 2.08812 0.00025 0.00049 0.00116 0.00173 2.08984 A15 2.09393 -0.00024 0.00034 -0.00182 -0.00141 2.09253 A16 2.09340 -0.00043 -0.00046 -0.00141 -0.00188 2.09152 A17 2.08682 0.00090 0.00212 0.00481 0.00693 2.09375 A18 2.10296 -0.00048 -0.00166 -0.00340 -0.00505 2.09791 A19 1.94374 0.00060 0.00061 0.00285 0.00351 1.94725 A20 2.01043 -0.00061 -0.00274 -0.00101 -0.00411 2.00632 A21 1.89690 0.00108 -0.00007 0.00969 0.00978 1.90668 A22 1.86031 -0.00031 0.00234 0.00027 0.00274 1.86305 A23 1.85174 -0.00088 -0.00213 -0.01073 -0.01290 1.83884 A24 1.89371 0.00005 0.00205 -0.00231 -0.00017 1.89354 A25 1.96876 -0.00045 0.00605 -0.00679 -0.00087 1.96790 A26 1.92555 -0.00101 -0.02440 0.00658 -0.01873 1.90682 A27 1.97130 0.00034 0.01001 -0.00329 0.00690 1.97820 A28 1.91619 0.00020 -0.00039 -0.00427 -0.00491 1.91128 A29 1.87986 0.00079 0.00083 0.01224 0.01286 1.89272 A30 1.79366 0.00023 0.00865 -0.00419 0.00522 1.79888 A31 2.07244 0.00118 -0.00605 0.01562 0.00799 2.08042 A32 1.79061 -0.00025 -0.01258 0.00166 -0.01134 1.77927 A33 1.81919 -0.00278 -0.00334 -0.01045 -0.01381 1.80538 A34 1.90140 0.00057 0.00854 -0.00136 0.00702 1.90842 D1 0.00187 0.00004 0.00211 0.00068 0.00281 0.00468 D2 3.13578 0.00013 0.00339 -0.00055 0.00287 3.13865 D3 -3.13905 0.00000 0.00071 0.00228 0.00299 -3.13606 D4 -0.00514 0.00009 0.00199 0.00105 0.00305 -0.00209 D5 0.01572 -0.00013 -0.00442 -0.00286 -0.00731 0.00841 D6 -3.12986 -0.00009 -0.00442 -0.00324 -0.00769 -3.13755 D7 -3.12654 -0.00009 -0.00304 -0.00445 -0.00749 -3.13402 D8 0.01107 -0.00005 -0.00305 -0.00483 -0.00787 0.00320 D9 -0.02300 0.00019 0.00559 0.00359 0.00918 -0.01382 D10 3.07827 0.00037 0.01204 0.00610 0.01823 3.09650 D11 3.12622 0.00012 0.00435 0.00485 0.00917 3.13540 D12 -0.05568 0.00029 0.01080 0.00735 0.01822 -0.03746 D13 0.02658 -0.00032 -0.01084 -0.00563 -0.01660 0.00998 D14 -3.09855 -0.00030 -0.00357 -0.00006 -0.00380 -3.10234 D15 -3.07408 -0.00042 -0.01733 -0.00781 -0.02547 -3.09956 D16 0.08398 -0.00039 -0.01005 -0.00224 -0.01267 0.07131 D17 0.47814 -0.00034 -0.02287 -0.00026 -0.02316 0.45497 D18 2.59906 -0.00073 -0.02131 0.00159 -0.01982 2.57924 D19 -1.55562 -0.00026 -0.02059 0.00529 -0.01541 -1.57103 D20 -2.70441 -0.00022 -0.01640 0.00198 -0.01425 -2.71866 D21 -0.58349 -0.00062 -0.01484 0.00383 -0.01090 -0.59439 D22 1.54502 -0.00015 -0.01412 0.00753 -0.00649 1.53852 D23 -0.00923 0.00023 0.00863 0.00345 0.01223 0.00300 D24 3.13461 0.00013 0.00837 0.00376 0.01227 -3.13631 D25 3.11602 0.00019 0.00135 -0.00206 -0.00085 3.11517 D26 -0.02332 0.00009 0.00109 -0.00174 -0.00081 -0.02413 D27 -1.37684 0.00055 0.05638 -0.01322 0.04307 -1.33377 D28 0.77319 -0.00026 0.04177 -0.01875 0.02250 0.79569 D29 2.76950 -0.00042 0.04335 -0.02175 0.02118 2.79068 D30 1.78122 0.00057 0.06368 -0.00769 0.05595 1.83717 D31 -2.35193 -0.00024 0.04907 -0.01322 0.03538 -2.31656 D32 -0.35562 -0.00039 0.05065 -0.01622 0.03405 -0.32157 D33 -0.01201 -0.00001 -0.00098 0.00077 -0.00024 -0.01225 D34 3.13361 -0.00005 -0.00098 0.00113 0.00012 3.13373 D35 3.12733 0.00009 -0.00072 0.00046 -0.00027 3.12706 D36 -0.01024 0.00005 -0.00072 0.00082 0.00009 -0.01015 D37 0.26124 0.00064 -0.00053 0.00996 0.00954 0.27078 D38 2.24335 0.00018 0.00281 0.00539 0.00829 2.25164 D39 2.42671 0.00077 0.00021 0.01317 0.01340 2.44010 D40 -1.87437 0.00031 0.00355 0.00860 0.01215 -1.86222 D41 -1.86898 -0.00038 -0.00012 -0.00020 -0.00023 -1.86921 D42 0.11313 -0.00084 0.00322 -0.00477 -0.00148 0.11165 D43 -1.09637 0.00040 -0.06371 0.03477 -0.02906 -1.12543 D44 1.08398 -0.00074 -0.07380 0.02771 -0.04623 1.03776 D45 3.08053 0.00036 -0.06875 0.03781 -0.03100 3.04953 D46 0.56093 -0.00066 0.03952 -0.02846 0.01066 0.57159 D47 -1.35998 0.00235 0.04564 -0.01702 0.02865 -1.33134 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.081916 0.001800 NO RMS Displacement 0.020465 0.001200 NO Predicted change in Energy=-4.412441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489861 -0.055735 -0.135662 2 6 0 -0.096263 -0.079390 -0.110613 3 6 0 0.635004 1.118755 -0.007508 4 6 0 -0.056357 2.342138 0.053090 5 6 0 -1.458274 2.357174 0.022690 6 6 0 -2.174334 1.163828 -0.063886 7 1 0 2.512958 0.141607 -0.401613 8 1 0 -2.049267 -0.987359 -0.210423 9 1 0 0.428800 -1.031245 -0.164025 10 6 0 2.117075 1.057127 0.075077 11 6 0 0.712234 3.630452 0.112123 12 1 0 -1.989600 3.307387 0.064878 13 1 0 -3.262550 1.178206 -0.079911 14 1 0 1.140371 3.827925 1.113347 15 8 0 1.763552 3.598027 -0.859605 16 16 0 2.995926 2.476247 -0.692905 17 8 0 3.919164 2.919646 0.364363 18 1 0 0.114568 4.513229 -0.194339 19 1 0 2.422631 0.988936 1.143806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394024 0.000000 3 C 2.431234 1.407456 0.000000 4 C 2.800063 2.427383 1.406527 0.000000 5 C 2.418306 2.794582 2.432366 1.402327 0.000000 6 C 1.400353 2.422014 2.810265 2.426505 1.394387 7 H 4.016496 2.634683 2.153335 3.413278 4.567215 8 H 1.089242 2.156060 3.417923 3.889303 3.404338 9 H 2.152599 1.088380 2.165529 3.415000 3.882949 10 C 3.780590 2.494998 1.485650 2.524984 3.804733 11 C 4.300999 3.803446 2.515730 1.501323 2.518003 12 H 3.405957 3.884042 3.418171 2.160850 1.089491 13 H 2.160589 3.407032 3.898680 3.413517 2.157755 14 H 4.853963 4.277201 2.975116 2.182629 3.178930 15 O 4.945580 4.188471 2.854204 2.392140 3.563470 16 S 5.181095 4.053638 2.808293 3.144984 4.512888 17 O 6.193582 5.034229 3.763934 4.029289 5.417559 18 H 4.842836 4.598218 3.439217 2.191820 2.677593 19 H 4.246878 3.009936 2.130255 3.027573 4.265020 6 7 8 9 10 6 C 0.000000 7 H 4.809335 0.000000 8 H 2.159796 4.703724 0.000000 9 H 3.406564 2.403278 2.478890 0.000000 10 C 4.294984 1.105501 4.649714 2.696060 0.000000 11 C 3.800986 3.959617 5.390186 4.678462 2.932057 12 H 2.155355 5.523840 4.303975 4.972402 4.682794 13 H 1.088429 5.876608 2.485712 4.302884 5.383219 14 H 4.412546 4.215215 5.925633 5.074401 3.115972 15 O 4.697386 3.566259 5.998732 4.867808 2.730345 16 S 5.371192 2.401802 6.138675 4.378625 1.837411 17 O 6.355864 3.206498 7.156621 5.298242 2.607717 18 H 4.058889 4.990622 5.910915 5.553454 4.003406 19 H 4.756174 1.764779 5.073219 3.125206 1.113640 11 12 13 14 15 11 C 0.000000 12 H 2.721490 0.000000 13 H 4.674323 2.484910 0.000000 14 H 1.106683 3.341701 5.275471 0.000000 15 O 1.431983 3.876246 5.632509 2.081765 0.000000 16 S 2.682445 5.110822 6.420997 2.921073 1.674791 17 O 3.294430 5.929040 7.403175 3.017886 2.570012 18 H 1.109242 2.439010 4.747673 1.797764 1.999830 19 H 3.311712 5.099714 5.818470 3.115281 3.354906 16 17 18 19 16 S 0.000000 17 O 1.472001 0.000000 18 H 3.563718 4.162523 0.000000 19 H 2.431927 2.564133 4.420229 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 3.014631 -0.914850 0.121044 2 6 0 1.742972 -1.481376 0.048693 3 6 0 0.607875 -0.665757 -0.116395 4 6 0 0.769760 0.729443 -0.190738 5 6 0 2.052197 1.291365 -0.112490 6 6 0 3.172159 0.473976 0.035414 7 1 0 -0.756113 -2.292873 0.242603 8 1 0 3.889011 -1.552712 0.243689 9 1 0 1.628565 -2.561800 0.113236 10 6 0 -0.727855 -1.302650 -0.248103 11 6 0 -0.436739 1.614132 -0.315863 12 1 0 2.172514 2.372891 -0.165554 13 1 0 4.166906 0.912538 0.088505 14 1 0 -0.863722 1.613757 -1.336858 15 8 0 -1.433737 1.188064 0.619571 16 16 0 -2.122950 -0.328334 0.445077 17 8 0 -3.098761 -0.296586 -0.656545 18 1 0 -0.244374 2.664688 -0.016287 19 1 0 -0.935592 -1.500669 -1.324127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4213157 0.6871337 0.5663710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0833515676 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000259 -0.000306 0.001546 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.787905866829E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000450467 0.000029697 -0.000029531 2 6 0.000240702 0.000212791 -0.000174024 3 6 0.000258513 -0.000507314 -0.000458966 4 6 0.000058625 -0.000060306 0.000288331 5 6 0.000227234 0.000620895 -0.000018616 6 6 -0.000242963 -0.000520633 0.000012189 7 1 0.000636172 -0.000722280 0.000228942 8 1 0.000099722 -0.000067755 0.000012833 9 1 -0.000047452 -0.000093458 0.000011250 10 6 -0.000768375 0.000241514 0.000683174 11 6 0.000089462 0.000706247 0.000377746 12 1 -0.000194067 0.000001813 0.000053991 13 1 0.000003772 0.000144440 -0.000020388 14 1 0.000102673 -0.000462034 0.000740651 15 8 -0.000549951 0.001010433 -0.000886864 16 16 0.003439583 0.001672590 0.003576928 17 8 -0.003423620 -0.001881782 -0.003734741 18 1 0.000117222 -0.000300838 -0.000600515 19 1 0.000403212 -0.000024020 -0.000062390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734741 RMS 0.001065488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005396612 RMS 0.000594834 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 DE= -4.99D-04 DEPred=-4.41D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.4056D+00 4.3316D-01 Trust test= 1.13D+00 RLast= 1.44D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01676 0.01854 0.01927 0.02015 Eigenvalues --- 0.02059 0.02123 0.02154 0.02200 0.02295 Eigenvalues --- 0.03755 0.04606 0.05363 0.07134 0.07465 Eigenvalues --- 0.07946 0.10472 0.11862 0.12093 0.12867 Eigenvalues --- 0.13930 0.15313 0.16000 0.16012 0.16036 Eigenvalues --- 0.16761 0.21667 0.21997 0.22678 0.22995 Eigenvalues --- 0.24676 0.32762 0.33650 0.33657 0.33724 Eigenvalues --- 0.33855 0.34804 0.37215 0.37271 0.37699 Eigenvalues --- 0.39611 0.40724 0.41188 0.41857 0.44854 Eigenvalues --- 0.45703 0.48468 0.50940 0.52902 0.63624 Eigenvalues --- 0.76901 RFO step: Lambda=-6.60744415D-05 EMin= 4.90073675D-03 Quartic linear search produced a step of 0.20225. Iteration 1 RMS(Cart)= 0.00756537 RMS(Int)= 0.00004788 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 0.00038 0.00067 0.00056 0.00123 2.63555 R2 2.64628 0.00002 -0.00062 -0.00007 -0.00068 2.64560 R3 2.05837 0.00001 0.00019 -0.00008 0.00010 2.05847 R4 2.65971 0.00004 -0.00040 -0.00016 -0.00056 2.65914 R5 2.05674 0.00006 -0.00030 0.00034 0.00004 2.05679 R6 2.65795 0.00054 0.00019 0.00083 0.00101 2.65896 R7 2.80747 0.00017 -0.00007 -0.00013 -0.00020 2.80727 R8 2.65001 0.00018 -0.00121 0.00030 -0.00091 2.64910 R9 2.83709 0.00022 0.00095 0.00020 0.00114 2.83823 R10 2.63501 0.00043 0.00070 0.00069 0.00139 2.63640 R11 2.05884 0.00010 -0.00022 0.00038 0.00016 2.05900 R12 2.05683 0.00000 0.00003 -0.00007 -0.00004 2.05679 R13 2.08909 0.00073 -0.00225 0.00314 0.00088 2.08998 R14 3.47220 0.00042 -0.00061 0.00161 0.00102 3.47322 R15 2.10448 0.00005 -0.00219 0.00119 -0.00099 2.10348 R16 2.09133 0.00063 -0.00085 0.00215 0.00129 2.09262 R17 2.70606 0.00016 0.00156 -0.00064 0.00092 2.70698 R18 2.09616 -0.00014 -0.00255 0.00062 -0.00193 2.09424 R19 3.16490 0.00056 0.00000 0.00437 0.00438 3.16927 R20 2.78168 -0.00540 -0.00432 -0.00384 -0.00816 2.77351 A1 2.09728 0.00002 0.00013 0.00009 0.00021 2.09749 A2 2.09455 -0.00013 -0.00142 -0.00007 -0.00149 2.09307 A3 2.09136 0.00011 0.00129 -0.00002 0.00127 2.09263 A4 2.10166 0.00012 0.00031 -0.00005 0.00025 2.10191 A5 2.09006 -0.00015 -0.00144 0.00021 -0.00122 2.08883 A6 2.09144 0.00003 0.00113 -0.00017 0.00097 2.09241 A7 2.08083 -0.00015 -0.00084 -0.00008 -0.00092 2.07991 A8 2.07953 0.00030 -0.00124 0.00321 0.00199 2.08153 A9 2.12238 -0.00016 0.00214 -0.00316 -0.00105 2.12133 A10 2.09415 0.00007 0.00090 0.00027 0.00117 2.09532 A11 2.09029 0.00028 -0.00276 -0.00021 -0.00302 2.08726 A12 2.09838 -0.00035 0.00181 -0.00006 0.00178 2.10016 A13 2.10082 -0.00005 -0.00006 -0.00050 -0.00058 2.10024 A14 2.08984 0.00019 0.00035 0.00100 0.00136 2.09120 A15 2.09253 -0.00015 -0.00028 -0.00050 -0.00078 2.09174 A16 2.09152 -0.00001 -0.00038 0.00026 -0.00013 2.09139 A17 2.09375 0.00015 0.00140 0.00012 0.00153 2.09528 A18 2.09791 -0.00014 -0.00102 -0.00038 -0.00140 2.09650 A19 1.94725 0.00032 0.00071 0.00171 0.00242 1.94967 A20 2.00632 -0.00044 -0.00083 -0.00216 -0.00302 2.00330 A21 1.90668 0.00044 0.00198 0.00295 0.00494 1.91162 A22 1.86305 0.00011 0.00055 0.00057 0.00114 1.86418 A23 1.83884 -0.00035 -0.00261 -0.00184 -0.00446 1.83438 A24 1.89354 -0.00010 -0.00004 -0.00136 -0.00139 1.89215 A25 1.96790 -0.00051 -0.00018 -0.00277 -0.00296 1.96493 A26 1.90682 0.00003 -0.00379 -0.00112 -0.00499 1.90183 A27 1.97820 -0.00002 0.00140 -0.00071 0.00069 1.97889 A28 1.91128 0.00051 -0.00099 0.00445 0.00343 1.91470 A29 1.89272 0.00049 0.00260 0.00393 0.00652 1.89924 A30 1.79888 -0.00047 0.00106 -0.00358 -0.00248 1.79640 A31 2.08042 -0.00071 0.00162 -0.00928 -0.00775 2.07268 A32 1.77927 0.00067 -0.00229 0.00206 -0.00027 1.77899 A33 1.80538 -0.00055 -0.00279 -0.00117 -0.00397 1.80141 A34 1.90842 -0.00003 0.00142 -0.00121 0.00019 1.90861 D1 0.00468 -0.00002 0.00057 -0.00023 0.00033 0.00502 D2 3.13865 -0.00006 0.00058 -0.00128 -0.00070 3.13795 D3 -3.13606 0.00002 0.00060 0.00047 0.00107 -3.13499 D4 -0.00209 -0.00002 0.00062 -0.00058 0.00004 -0.00206 D5 0.00841 0.00003 -0.00148 0.00111 -0.00037 0.00804 D6 -3.13755 0.00001 -0.00156 0.00041 -0.00114 -3.13870 D7 -3.13402 -0.00001 -0.00151 0.00040 -0.00111 -3.13514 D8 0.00320 -0.00002 -0.00159 -0.00029 -0.00189 0.00131 D9 -0.01382 -0.00002 0.00186 -0.00148 0.00037 -0.01345 D10 3.09650 -0.00011 0.00369 -0.00269 0.00099 3.09750 D11 3.13540 0.00002 0.00186 -0.00043 0.00142 3.13682 D12 -0.03746 -0.00007 0.00369 -0.00164 0.00204 -0.03542 D13 0.00998 0.00006 -0.00336 0.00234 -0.00102 0.00895 D14 -3.10234 0.00006 -0.00077 0.00254 0.00176 -3.10058 D15 -3.09956 0.00013 -0.00515 0.00345 -0.00172 -3.10127 D16 0.07131 0.00013 -0.00256 0.00366 0.00107 0.07238 D17 0.45497 -0.00009 -0.00468 -0.00628 -0.01096 0.44401 D18 2.57924 -0.00002 -0.00401 -0.00579 -0.00980 2.56944 D19 -1.57103 -0.00011 -0.00312 -0.00682 -0.00995 -1.58098 D20 -2.71866 -0.00018 -0.00288 -0.00745 -0.01032 -2.72898 D21 -0.59439 -0.00011 -0.00221 -0.00697 -0.00916 -0.60355 D22 1.53852 -0.00020 -0.00131 -0.00800 -0.00931 1.52922 D23 0.00300 -0.00005 0.00247 -0.00150 0.00099 0.00398 D24 -3.13631 -0.00005 0.00248 -0.00212 0.00037 -3.13594 D25 3.11517 -0.00004 -0.00017 -0.00170 -0.00190 3.11328 D26 -0.02413 -0.00004 -0.00016 -0.00233 -0.00251 -0.02665 D27 -1.33377 0.00008 0.00871 0.00579 0.01449 -1.31928 D28 0.79569 0.00041 0.00455 0.00880 0.01333 0.80902 D29 2.79068 -0.00017 0.00428 0.00327 0.00753 2.79821 D30 1.83717 0.00007 0.01132 0.00598 0.01729 1.85446 D31 -2.31656 0.00040 0.00715 0.00900 0.01613 -2.30043 D32 -0.32157 -0.00017 0.00689 0.00347 0.01033 -0.31124 D33 -0.01225 0.00001 -0.00005 -0.00024 -0.00029 -0.01253 D34 3.13373 0.00002 0.00002 0.00046 0.00048 3.13421 D35 3.12706 0.00000 -0.00006 0.00039 0.00033 3.12739 D36 -0.01015 0.00002 0.00002 0.00108 0.00110 -0.00905 D37 0.27078 0.00009 0.00193 0.00212 0.00404 0.27482 D38 2.25164 0.00011 0.00168 0.00115 0.00283 2.25447 D39 2.44010 0.00029 0.00271 0.00330 0.00600 2.44611 D40 -1.86222 0.00031 0.00246 0.00233 0.00479 -1.85743 D41 -1.86921 -0.00011 -0.00005 0.00081 0.00076 -1.86845 D42 0.11165 -0.00009 -0.00030 -0.00016 -0.00045 0.11120 D43 -1.12543 0.00007 -0.00588 -0.01017 -0.01605 -1.14148 D44 1.03776 -0.00021 -0.00935 -0.01145 -0.02080 1.01695 D45 3.04953 0.00033 -0.00627 -0.00687 -0.01314 3.03638 D46 0.57159 -0.00009 0.00216 0.00502 0.00715 0.57874 D47 -1.33134 0.00024 0.00579 0.00583 0.01163 -1.31971 Item Value Threshold Converged? Maximum Force 0.005397 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.027217 0.001800 NO RMS Displacement 0.007580 0.001200 NO Predicted change in Energy=-4.817581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490502 -0.055008 -0.138973 2 6 0 -0.096318 -0.079000 -0.110793 3 6 0 0.635105 1.118424 -0.004552 4 6 0 -0.057237 2.341844 0.056445 5 6 0 -1.458569 2.357947 0.022157 6 6 0 -2.174955 1.164175 -0.067639 7 1 0 2.516990 0.139918 -0.387210 8 1 0 -2.048593 -0.987366 -0.215196 9 1 0 0.427491 -1.031622 -0.163313 10 6 0 2.117042 1.059039 0.080146 11 6 0 0.714805 3.628752 0.116462 12 1 0 -1.990655 3.307836 0.064298 13 1 0 -3.263069 1.180304 -0.087078 14 1 0 1.154398 3.814724 1.115680 15 8 0 1.753457 3.594997 -0.869455 16 16 0 2.990635 2.475457 -0.700021 17 8 0 3.910778 2.922849 0.352246 18 1 0 0.118343 4.513793 -0.182021 19 1 0 2.426635 0.999891 1.147703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394674 0.000000 3 C 2.431711 1.407158 0.000000 4 C 2.799524 2.426929 1.407059 0.000000 5 C 2.418540 2.795016 2.433228 1.401844 0.000000 6 C 1.399990 2.422412 2.811141 2.426321 1.395122 7 H 4.019901 2.636989 2.155317 3.416424 4.570810 8 H 1.089297 2.155784 3.417742 3.888821 3.405230 9 H 2.152455 1.088404 2.165874 3.415191 3.883400 10 C 3.781995 2.496108 1.485543 2.524607 3.804670 11 C 4.301013 3.802236 2.514507 1.501927 2.519403 12 H 3.405905 3.884563 3.419485 2.161321 1.089578 13 H 2.161177 3.408038 3.899539 3.412790 2.157544 14 H 4.852265 4.269615 2.965572 2.181607 3.185213 15 O 4.937551 4.182761 2.851698 2.388786 3.555611 16 S 5.176738 4.049904 2.806018 3.143186 4.508965 17 O 6.187305 5.028153 3.756765 4.021220 5.409062 18 H 4.843984 4.598359 3.439050 2.192044 2.678807 19 H 4.255856 3.018793 2.133383 3.026764 4.266847 6 7 8 9 10 6 C 0.000000 7 H 4.813063 0.000000 8 H 2.160295 4.705837 0.000000 9 H 3.406377 2.405960 2.477022 0.000000 10 C 4.295828 1.105968 4.650539 2.699022 0.000000 11 C 3.802466 3.958980 5.390261 4.677597 2.927629 12 H 2.155610 5.527968 4.304676 4.972940 4.683003 13 H 1.088407 5.880610 2.488004 4.303332 5.384075 14 H 4.417040 4.197564 5.923719 5.064710 3.097227 15 O 4.688734 3.571151 5.990133 4.864404 2.732219 16 S 5.366814 2.403525 6.133516 4.376913 1.837951 17 O 6.348652 3.199086 7.150236 5.294991 2.601022 18 H 4.061064 4.992635 5.912653 5.554057 3.999857 19 H 4.762214 1.761726 5.082750 3.137258 1.113115 11 12 13 14 15 11 C 0.000000 12 H 2.724926 0.000000 13 H 4.675448 2.483615 0.000000 14 H 1.107368 3.354653 5.282121 0.000000 15 O 1.432470 3.869462 5.622134 2.085165 0.000000 16 S 2.678831 5.107866 6.415757 2.908982 1.677107 17 O 3.281484 5.920983 7.395509 2.995981 2.568729 18 H 1.108222 2.441901 4.749222 1.801703 1.997586 19 H 3.302232 5.100278 5.824944 3.089159 3.355097 16 17 18 19 16 S 0.000000 17 O 1.467681 0.000000 18 H 3.559944 4.147181 0.000000 19 H 2.430941 2.556013 4.409523 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 3.012984 -0.913501 0.125160 2 6 0 1.741379 -1.481177 0.048481 3 6 0 0.606383 -0.666860 -0.121122 4 6 0 0.768653 0.728802 -0.196018 5 6 0 2.049637 1.292106 -0.112736 6 6 0 3.170115 0.475022 0.039793 7 1 0 -0.759854 -2.297431 0.225327 8 1 0 3.886520 -1.552123 0.250322 9 1 0 1.628860 -2.561864 0.112357 10 6 0 -0.729591 -1.302276 -0.256246 11 6 0 -0.440675 1.610282 -0.323695 12 1 0 2.170369 2.373670 -0.165866 13 1 0 4.163689 0.915647 0.097169 14 1 0 -0.872725 1.594431 -1.343178 15 8 0 -1.426941 1.187968 0.625462 16 16 0 -2.120488 -0.328630 0.447660 17 8 0 -3.094090 -0.292621 -0.650014 18 1 0 -0.250708 2.662489 -0.032270 19 1 0 -0.943406 -1.493898 -1.331695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4213764 0.6883547 0.5675242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1952789736 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000154 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788481081036E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154034 0.000012529 0.000022098 2 6 0.000061540 0.000202955 -0.000078911 3 6 0.000071745 -0.000753415 -0.000284135 4 6 0.000200879 0.000117737 0.000273367 5 6 0.000063032 0.000239142 0.000050632 6 6 -0.000040835 -0.000179040 -0.000031803 7 1 0.000341877 -0.000479629 0.000150263 8 1 0.000026964 0.000028899 -0.000021187 9 1 0.000017891 -0.000018719 -0.000025548 10 6 -0.000797104 -0.000102485 0.000143086 11 6 -0.000059973 0.000101734 0.000072996 12 1 -0.000069011 -0.000029434 0.000034231 13 1 0.000017793 0.000020345 0.000004890 14 1 -0.000011883 -0.000100336 0.000209337 15 8 0.000258263 0.000464399 -0.000114244 16 16 0.000952443 0.000698479 0.000750890 17 8 -0.000735308 -0.000379114 -0.001140121 18 1 -0.000222071 0.000094327 -0.000230738 19 1 0.000077792 0.000061624 0.000214895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140121 RMS 0.000337238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393975 RMS 0.000200569 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -5.75D-05 DEPred=-4.82D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 3.4056D+00 1.7077D-01 Trust test= 1.19D+00 RLast= 5.69D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00583 0.01664 0.01851 0.01921 0.02015 Eigenvalues --- 0.02062 0.02124 0.02154 0.02200 0.02295 Eigenvalues --- 0.03428 0.04434 0.05364 0.07132 0.07516 Eigenvalues --- 0.07912 0.10199 0.11668 0.11993 0.12867 Eigenvalues --- 0.13897 0.15257 0.15993 0.16001 0.16045 Eigenvalues --- 0.16511 0.21201 0.22000 0.22709 0.23556 Eigenvalues --- 0.24550 0.32346 0.33656 0.33676 0.33733 Eigenvalues --- 0.33853 0.35491 0.37171 0.37274 0.37645 Eigenvalues --- 0.39604 0.40687 0.41203 0.41594 0.44591 Eigenvalues --- 0.45428 0.48470 0.50971 0.53399 0.63323 Eigenvalues --- 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-7.72542925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25036 -0.25036 Iteration 1 RMS(Cart)= 0.00291663 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63555 0.00009 0.00031 0.00006 0.00037 2.63592 R2 2.64560 -0.00006 -0.00017 -0.00025 -0.00042 2.64518 R3 2.05847 -0.00004 0.00003 -0.00010 -0.00008 2.05840 R4 2.65914 -0.00014 -0.00014 -0.00038 -0.00052 2.65862 R5 2.05679 0.00003 0.00001 0.00004 0.00005 2.05683 R6 2.65896 0.00039 0.00025 0.00045 0.00070 2.65965 R7 2.80727 -0.00006 -0.00005 -0.00068 -0.00073 2.80654 R8 2.64910 0.00006 -0.00023 0.00014 -0.00009 2.64901 R9 2.83823 0.00013 0.00029 0.00046 0.00074 2.83897 R10 2.63640 0.00013 0.00035 0.00017 0.00051 2.63691 R11 2.05900 0.00001 0.00004 -0.00005 0.00000 2.05900 R12 2.05679 -0.00002 -0.00001 -0.00005 -0.00006 2.05673 R13 2.08998 0.00046 0.00022 0.00075 0.00097 2.09095 R14 3.47322 0.00077 0.00026 0.00119 0.00145 3.47467 R15 2.10348 0.00022 -0.00025 0.00025 0.00000 2.10348 R16 2.09262 0.00017 0.00032 0.00023 0.00056 2.09318 R17 2.70698 0.00026 0.00023 0.00049 0.00072 2.70769 R18 2.09424 0.00026 -0.00048 0.00076 0.00028 2.09451 R19 3.16927 0.00014 0.00110 -0.00027 0.00083 3.17010 R20 2.77351 -0.00139 -0.00204 -0.00211 -0.00416 2.76936 A1 2.09749 0.00002 0.00005 -0.00015 -0.00010 2.09739 A2 2.09307 -0.00002 -0.00037 -0.00010 -0.00047 2.09259 A3 2.09263 0.00000 0.00032 0.00025 0.00057 2.09320 A4 2.10191 0.00003 0.00006 0.00025 0.00031 2.10222 A5 2.08883 -0.00001 -0.00031 -0.00015 -0.00046 2.08838 A6 2.09241 -0.00002 0.00024 -0.00010 0.00014 2.09256 A7 2.07991 0.00000 -0.00023 0.00007 -0.00016 2.07975 A8 2.08153 0.00023 0.00050 0.00015 0.00066 2.08218 A9 2.12133 -0.00024 -0.00026 -0.00024 -0.00051 2.12082 A10 2.09532 -0.00008 0.00029 -0.00041 -0.00012 2.09519 A11 2.08726 0.00033 -0.00076 0.00255 0.00178 2.08905 A12 2.10016 -0.00025 0.00045 -0.00217 -0.00171 2.09845 A13 2.10024 -0.00001 -0.00014 0.00021 0.00007 2.10030 A14 2.09120 0.00008 0.00034 0.00038 0.00072 2.09192 A15 2.09174 -0.00007 -0.00020 -0.00059 -0.00079 2.09096 A16 2.09139 0.00004 -0.00003 0.00002 -0.00001 2.09138 A17 2.09528 0.00000 0.00038 0.00022 0.00060 2.09588 A18 2.09650 -0.00004 -0.00035 -0.00024 -0.00059 2.09591 A19 1.94967 0.00011 0.00061 0.00062 0.00123 1.95091 A20 2.00330 -0.00010 -0.00076 -0.00013 -0.00089 2.00241 A21 1.91162 0.00007 0.00124 0.00075 0.00198 1.91360 A22 1.86418 0.00007 0.00028 0.00047 0.00076 1.86495 A23 1.83438 -0.00013 -0.00112 -0.00152 -0.00264 1.83174 A24 1.89215 -0.00002 -0.00035 -0.00035 -0.00070 1.89146 A25 1.96493 -0.00016 -0.00074 -0.00121 -0.00195 1.96299 A26 1.90183 -0.00005 -0.00125 0.00245 0.00118 1.90301 A27 1.97889 -0.00006 0.00017 -0.00179 -0.00162 1.97727 A28 1.91470 0.00016 0.00086 -0.00038 0.00048 1.91519 A29 1.89924 0.00014 0.00163 0.00150 0.00313 1.90236 A30 1.79640 -0.00002 -0.00062 -0.00047 -0.00108 1.79531 A31 2.07268 -0.00019 -0.00194 0.00325 0.00129 2.07397 A32 1.77899 0.00018 -0.00007 0.00119 0.00111 1.78011 A33 1.80141 0.00018 -0.00099 0.00084 -0.00016 1.80125 A34 1.90861 -0.00011 0.00005 0.00011 0.00016 1.90877 D1 0.00502 -0.00002 0.00008 -0.00052 -0.00043 0.00459 D2 3.13795 -0.00002 -0.00018 -0.00008 -0.00025 3.13770 D3 -3.13499 -0.00001 0.00027 -0.00069 -0.00042 -3.13541 D4 -0.00206 -0.00001 0.00001 -0.00025 -0.00024 -0.00230 D5 0.00804 0.00002 -0.00009 0.00080 0.00071 0.00875 D6 -3.13870 0.00001 -0.00029 0.00062 0.00033 -3.13836 D7 -3.13514 0.00001 -0.00028 0.00097 0.00070 -3.13444 D8 0.00131 0.00001 -0.00047 0.00079 0.00032 0.00163 D9 -0.01345 -0.00002 0.00009 -0.00095 -0.00086 -0.01432 D10 3.09750 -0.00006 0.00025 -0.00170 -0.00145 3.09604 D11 3.13682 -0.00001 0.00036 -0.00140 -0.00104 3.13578 D12 -0.03542 -0.00006 0.00051 -0.00214 -0.00163 -0.03705 D13 0.00895 0.00004 -0.00026 0.00214 0.00188 0.01084 D14 -3.10058 0.00007 0.00044 0.00317 0.00362 -3.09696 D15 -3.10127 0.00008 -0.00043 0.00290 0.00247 -3.09881 D16 0.07238 0.00011 0.00027 0.00393 0.00420 0.07658 D17 0.44401 -0.00012 -0.00274 -0.00161 -0.00435 0.43966 D18 2.56944 -0.00001 -0.00245 -0.00059 -0.00304 2.56641 D19 -1.58098 -0.00006 -0.00249 -0.00057 -0.00306 -1.58404 D20 -2.72898 -0.00016 -0.00258 -0.00237 -0.00495 -2.73393 D21 -0.60355 -0.00006 -0.00229 -0.00135 -0.00364 -0.60718 D22 1.52922 -0.00010 -0.00233 -0.00133 -0.00366 1.52556 D23 0.00398 -0.00004 0.00025 -0.00188 -0.00163 0.00235 D24 -3.13594 -0.00003 0.00009 -0.00142 -0.00132 -3.13726 D25 3.11328 -0.00005 -0.00047 -0.00283 -0.00331 3.10997 D26 -0.02665 -0.00004 -0.00063 -0.00237 -0.00300 -0.02965 D27 -1.31928 -0.00002 0.00363 -0.00844 -0.00482 -1.32410 D28 0.80902 0.00005 0.00334 -0.00800 -0.00467 0.80435 D29 2.79821 -0.00004 0.00189 -0.00807 -0.00618 2.79202 D30 1.85446 0.00000 0.00433 -0.00744 -0.00311 1.85135 D31 -2.30043 0.00007 0.00404 -0.00700 -0.00296 -2.30339 D32 -0.31124 -0.00002 0.00259 -0.00706 -0.00448 -0.31571 D33 -0.01253 0.00001 -0.00007 0.00040 0.00032 -0.01221 D34 3.13421 0.00001 0.00012 0.00058 0.00070 3.13490 D35 3.12739 0.00000 0.00008 -0.00007 0.00002 3.12741 D36 -0.00905 0.00000 0.00027 0.00011 0.00039 -0.00867 D37 0.27482 0.00007 0.00101 0.00282 0.00383 0.27865 D38 2.25447 0.00007 0.00071 0.00363 0.00434 2.25881 D39 2.44611 0.00019 0.00150 0.00390 0.00540 2.45150 D40 -1.85743 0.00019 0.00120 0.00471 0.00591 -1.85152 D41 -1.86845 0.00006 0.00019 0.00221 0.00240 -1.86605 D42 0.11120 0.00007 -0.00011 0.00302 0.00291 0.11411 D43 -1.14148 0.00011 -0.00402 0.01030 0.00629 -1.13519 D44 1.01695 -0.00001 -0.00521 0.01016 0.00495 1.02191 D45 3.03638 0.00021 -0.00329 0.01148 0.00819 3.04457 D46 0.57874 -0.00001 0.00179 -0.00670 -0.00492 0.57382 D47 -1.31971 -0.00025 0.00291 -0.00820 -0.00529 -1.32500 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.011414 0.001800 NO RMS Displacement 0.002916 0.001200 NO Predicted change in Energy=-1.099661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490640 -0.054678 -0.140804 2 6 0 -0.096265 -0.078913 -0.112648 3 6 0 0.635554 1.117753 -0.004244 4 6 0 -0.056580 2.341655 0.057950 5 6 0 -1.457892 2.357986 0.024929 6 6 0 -2.174712 1.164299 -0.066734 7 1 0 2.518765 0.137677 -0.381545 8 1 0 -2.048384 -0.987021 -0.219137 9 1 0 0.426995 -1.031756 -0.167098 10 6 0 2.117002 1.058434 0.082236 11 6 0 0.713763 3.630145 0.115679 12 1 0 -1.990509 3.307479 0.069181 13 1 0 -3.262786 1.181348 -0.085789 14 1 0 1.150568 3.817792 1.116133 15 8 0 1.754881 3.596628 -0.868196 16 16 0 2.990519 2.474470 -0.700510 17 8 0 3.912495 2.919927 0.347901 18 1 0 0.115513 4.512370 -0.188061 19 1 0 2.427495 1.001361 1.149644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394870 0.000000 3 C 2.431859 1.406882 0.000000 4 C 2.799721 2.426896 1.407428 0.000000 5 C 2.418572 2.794894 2.433423 1.401796 0.000000 6 C 1.399766 2.422319 2.811346 2.426560 1.395393 7 H 4.021229 2.637726 2.156244 3.418052 4.572614 8 H 1.089256 2.155637 3.417568 3.888977 3.405485 9 H 2.152370 1.088428 2.165735 3.415318 3.883302 10 C 3.782042 2.496015 1.485156 2.524224 3.804207 11 C 4.301522 3.803339 2.516468 1.502321 2.518473 12 H 3.405593 3.884440 3.420015 2.161718 1.089576 13 H 2.161317 3.408202 3.899711 3.412731 2.157401 14 H 4.853029 4.271862 2.968282 2.180812 3.182110 15 O 4.939083 4.184160 2.853793 2.390418 3.557221 16 S 5.175968 4.048899 2.805590 3.142884 4.508680 17 O 6.187162 5.027455 3.756352 4.021446 5.409357 18 H 4.841475 4.596783 3.439136 2.191379 2.676254 19 H 4.258198 3.021545 2.134492 3.026353 4.266339 6 7 8 9 10 6 C 0.000000 7 H 4.814747 0.000000 8 H 2.160408 4.706397 0.000000 9 H 3.406114 2.406047 2.476330 0.000000 10 C 4.295604 1.106481 4.650286 2.699479 0.000000 11 C 3.802231 3.962650 5.390712 4.679265 2.929828 12 H 2.155371 5.530312 4.304557 4.972838 4.682950 13 H 1.088375 5.882436 2.488851 4.303363 5.383815 14 H 4.415619 4.202173 5.924734 5.068369 3.101128 15 O 4.690445 3.575569 5.991323 4.865878 2.734389 16 S 5.366362 2.405180 6.132225 4.376049 1.838717 17 O 6.348877 3.196169 7.149675 5.294312 2.599909 18 H 4.058255 4.995097 5.909883 5.552909 4.001086 19 H 4.763028 1.760347 5.085343 3.141556 1.113114 11 12 13 14 15 11 C 0.000000 12 H 2.723851 0.000000 13 H 4.674413 2.482567 0.000000 14 H 1.107663 3.350059 5.279503 0.000000 15 O 1.432850 3.871722 5.623409 2.086066 0.000000 16 S 2.680554 5.108520 6.415129 2.913783 1.677546 17 O 3.284847 5.922275 7.395634 3.004095 2.567511 18 H 1.108369 2.439932 4.745427 1.804078 1.997171 19 H 3.304008 5.099445 5.825632 3.092564 3.355518 16 17 18 19 16 S 0.000000 17 O 1.465482 0.000000 18 H 3.561081 4.152131 0.000000 19 H 2.431074 2.555174 4.411564 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 3.012721 -0.913878 0.127245 2 6 0 1.740862 -1.481379 0.049923 3 6 0 0.606224 -0.667472 -0.121742 4 6 0 0.768665 0.728518 -0.197084 5 6 0 2.049766 1.291527 -0.114408 6 6 0 3.170203 0.474257 0.039905 7 1 0 -0.761037 -2.299798 0.218113 8 1 0 3.885583 -1.552952 0.254428 9 1 0 1.628461 -2.562021 0.115161 10 6 0 -0.729423 -1.302136 -0.259353 11 6 0 -0.439482 1.612629 -0.322364 12 1 0 2.171620 2.372890 -0.169021 13 1 0 4.163531 0.915340 0.097387 14 1 0 -0.869271 1.600066 -1.343168 15 8 0 -1.428440 1.189386 0.624150 16 16 0 -2.120093 -0.328666 0.447241 17 8 0 -3.094466 -0.294198 -0.646855 18 1 0 -0.246739 2.662804 -0.024935 19 1 0 -0.944629 -1.491568 -1.334910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4201501 0.6884187 0.5674156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1749846874 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000024 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788619741662E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000052624 -0.000009949 0.000016557 2 6 -0.000017851 0.000074892 -0.000075444 3 6 -0.000017010 -0.000366684 -0.000156345 4 6 0.000192852 0.000167446 0.000050697 5 6 0.000016854 0.000029349 0.000006828 6 6 0.000006239 -0.000017524 -0.000006833 7 1 0.000177602 -0.000196196 0.000128665 8 1 -0.000016003 0.000034884 -0.000016556 9 1 0.000034315 -0.000008970 -0.000012134 10 6 -0.000421503 -0.000166631 -0.000032822 11 6 0.000166603 -0.000326162 0.000021403 12 1 -0.000012212 -0.000007995 0.000023728 13 1 0.000004053 -0.000027042 0.000015400 14 1 -0.000019705 0.000040894 -0.000052154 15 8 0.000006620 0.000214083 0.000191424 16 16 -0.000344221 0.000111768 -0.000443654 17 8 0.000481875 0.000199643 0.000165306 18 1 -0.000098270 0.000121210 -0.000053421 19 1 -0.000087616 0.000132985 0.000229356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481875 RMS 0.000161984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482354 RMS 0.000103406 Search for a local minimum. Step number 24 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 20 21 22 23 24 DE= -1.39D-05 DEPred=-1.10D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 3.4056D+00 7.6450D-02 Trust test= 1.26D+00 RLast= 2.55D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00540 0.01298 0.01857 0.01941 0.02015 Eigenvalues --- 0.02069 0.02127 0.02153 0.02202 0.02295 Eigenvalues --- 0.02666 0.04324 0.05357 0.07295 0.07551 Eigenvalues --- 0.07889 0.10660 0.11780 0.12030 0.12880 Eigenvalues --- 0.13684 0.15263 0.15984 0.16000 0.16046 Eigenvalues --- 0.16743 0.21286 0.21999 0.22622 0.23390 Eigenvalues --- 0.24452 0.32746 0.33656 0.33673 0.33766 Eigenvalues --- 0.33858 0.35154 0.37126 0.37289 0.37838 Eigenvalues --- 0.39608 0.40734 0.41026 0.41828 0.44866 Eigenvalues --- 0.46252 0.48465 0.49844 0.51901 0.63590 Eigenvalues --- 0.82753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.43591978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31059 -0.27387 -0.03672 Iteration 1 RMS(Cart)= 0.00313946 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 0.00003 0.00016 0.00011 0.00027 2.63619 R2 2.64518 -0.00004 -0.00016 0.00000 -0.00016 2.64501 R3 2.05840 -0.00002 -0.00002 -0.00006 -0.00008 2.05831 R4 2.65862 -0.00004 -0.00018 -0.00016 -0.00034 2.65828 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05693 R6 2.65965 0.00008 0.00025 0.00006 0.00031 2.65996 R7 2.80654 -0.00008 -0.00023 -0.00023 -0.00047 2.80607 R8 2.64901 0.00002 -0.00006 0.00004 -0.00002 2.64899 R9 2.83897 -0.00005 0.00027 -0.00023 0.00005 2.83902 R10 2.63691 0.00003 0.00021 0.00009 0.00031 2.63722 R11 2.05900 0.00000 0.00000 0.00000 0.00001 2.05901 R12 2.05673 0.00000 -0.00002 0.00000 -0.00002 2.05671 R13 2.09095 0.00017 0.00033 0.00060 0.00094 2.09188 R14 3.47467 0.00048 0.00049 0.00104 0.00153 3.47620 R15 2.10348 0.00019 -0.00004 0.00055 0.00051 2.10399 R16 2.09318 -0.00005 0.00022 -0.00001 0.00021 2.09339 R17 2.70769 -0.00013 0.00026 -0.00022 0.00004 2.70773 R18 2.09451 0.00016 0.00002 0.00056 0.00058 2.09509 R19 3.17010 -0.00005 0.00042 0.00017 0.00059 3.17069 R20 2.76936 0.00048 -0.00159 0.00031 -0.00128 2.76808 A1 2.09739 -0.00001 -0.00002 -0.00005 -0.00007 2.09732 A2 2.09259 0.00004 -0.00020 0.00022 0.00002 2.09262 A3 2.09320 -0.00003 0.00022 -0.00018 0.00005 2.09324 A4 2.10222 -0.00001 0.00011 -0.00012 -0.00002 2.10221 A5 2.08838 0.00003 -0.00019 0.00025 0.00006 2.08844 A6 2.09256 -0.00002 0.00008 -0.00013 -0.00005 2.09251 A7 2.07975 0.00005 -0.00008 0.00025 0.00017 2.07992 A8 2.08218 0.00017 0.00028 0.00124 0.00152 2.08371 A9 2.12082 -0.00021 -0.00020 -0.00152 -0.00172 2.11909 A10 2.09519 -0.00007 0.00001 -0.00016 -0.00015 2.09504 A11 2.08905 0.00017 0.00044 0.00019 0.00063 2.08968 A12 2.09845 -0.00010 -0.00047 -0.00004 -0.00050 2.09794 A13 2.10030 0.00002 0.00000 -0.00005 -0.00005 2.10025 A14 2.09192 0.00001 0.00027 0.00017 0.00045 2.09237 A15 2.09096 -0.00002 -0.00027 -0.00012 -0.00040 2.09056 A16 2.09138 0.00002 -0.00001 0.00011 0.00010 2.09148 A17 2.09588 -0.00004 0.00024 -0.00021 0.00004 2.09592 A18 2.09591 0.00002 -0.00024 0.00010 -0.00014 2.09578 A19 1.95091 0.00004 0.00047 0.00056 0.00103 1.95194 A20 2.00241 0.00000 -0.00039 -0.00055 -0.00095 2.00146 A21 1.91360 -0.00006 0.00080 -0.00003 0.00077 1.91437 A22 1.86495 0.00001 0.00028 0.00027 0.00055 1.86550 A23 1.83174 -0.00001 -0.00098 -0.00017 -0.00116 1.83058 A24 1.89146 0.00002 -0.00027 -0.00005 -0.00031 1.89114 A25 1.96299 0.00006 -0.00071 0.00052 -0.00019 1.96279 A26 1.90301 0.00003 0.00018 -0.00042 -0.00024 1.90277 A27 1.97727 -0.00005 -0.00048 -0.00032 -0.00080 1.97648 A28 1.91519 0.00002 0.00028 0.00048 0.00076 1.91594 A29 1.90236 -0.00001 0.00121 0.00002 0.00123 1.90360 A30 1.79531 -0.00005 -0.00043 -0.00033 -0.00076 1.79455 A31 2.07397 -0.00007 0.00012 -0.00132 -0.00120 2.07277 A32 1.78011 -0.00002 0.00034 -0.00025 0.00008 1.78018 A33 1.80125 0.00029 -0.00019 0.00094 0.00074 1.80199 A34 1.90877 -0.00007 0.00006 -0.00007 -0.00001 1.90876 D1 0.00459 -0.00001 -0.00012 -0.00018 -0.00030 0.00428 D2 3.13770 -0.00002 -0.00010 -0.00055 -0.00065 3.13705 D3 -3.13541 0.00000 -0.00009 -0.00001 -0.00011 -3.13551 D4 -0.00230 -0.00001 -0.00007 -0.00038 -0.00046 -0.00275 D5 0.00875 0.00002 0.00021 0.00100 0.00120 0.00996 D6 -3.13836 0.00002 0.00006 0.00092 0.00098 -3.13738 D7 -3.13444 0.00001 0.00018 0.00083 0.00101 -3.13343 D8 0.00163 0.00001 0.00003 0.00076 0.00079 0.00242 D9 -0.01432 -0.00002 -0.00025 -0.00126 -0.00152 -0.01583 D10 3.09604 -0.00006 -0.00042 -0.00216 -0.00257 3.09347 D11 3.13578 -0.00001 -0.00027 -0.00089 -0.00116 3.13461 D12 -0.03705 -0.00005 -0.00043 -0.00179 -0.00222 -0.03927 D13 0.01084 0.00004 0.00055 0.00189 0.00244 0.01327 D14 -3.09696 0.00003 0.00119 0.00206 0.00325 -3.09371 D15 -3.09881 0.00008 0.00070 0.00275 0.00345 -3.09535 D16 0.07658 0.00007 0.00134 0.00292 0.00427 0.08085 D17 0.43966 -0.00007 -0.00175 -0.00397 -0.00572 0.43394 D18 2.56641 -0.00002 -0.00130 -0.00359 -0.00489 2.56152 D19 -1.58404 -0.00004 -0.00132 -0.00407 -0.00538 -1.58942 D20 -2.73393 -0.00011 -0.00192 -0.00485 -0.00677 -2.74069 D21 -0.60718 -0.00007 -0.00147 -0.00447 -0.00593 -0.61311 D22 1.52556 -0.00008 -0.00148 -0.00495 -0.00643 1.51913 D23 0.00235 -0.00003 -0.00047 -0.00109 -0.00156 0.00079 D24 -3.13726 -0.00003 -0.00040 -0.00143 -0.00183 -3.13909 D25 3.10997 -0.00002 -0.00110 -0.00126 -0.00235 3.10762 D26 -0.02965 -0.00002 -0.00102 -0.00160 -0.00263 -0.03227 D27 -1.32410 0.00001 -0.00096 0.00027 -0.00070 -1.32479 D28 0.80435 0.00008 -0.00096 0.00093 -0.00003 0.80431 D29 2.79202 0.00002 -0.00164 0.00008 -0.00157 2.79045 D30 1.85135 0.00000 -0.00033 0.00044 0.00011 1.85146 D31 -2.30339 0.00007 -0.00033 0.00110 0.00077 -2.30262 D32 -0.31571 0.00001 -0.00101 0.00025 -0.00076 -0.31648 D33 -0.01221 0.00000 0.00009 -0.00036 -0.00027 -0.01248 D34 3.13490 0.00000 0.00023 -0.00028 -0.00005 3.13485 D35 3.12741 0.00000 0.00002 -0.00002 0.00000 3.12741 D36 -0.00867 0.00000 0.00016 0.00006 0.00022 -0.00844 D37 0.27865 0.00008 0.00134 0.00272 0.00406 0.28270 D38 2.25881 0.00009 0.00145 0.00287 0.00432 2.26312 D39 2.45150 0.00014 0.00190 0.00327 0.00517 2.45667 D40 -1.85152 0.00015 0.00201 0.00342 0.00543 -1.84610 D41 -1.86605 0.00014 0.00077 0.00318 0.00395 -1.86209 D42 0.11411 0.00015 0.00089 0.00333 0.00422 0.11833 D43 -1.13519 -0.00005 0.00136 -0.00205 -0.00068 -1.13587 D44 1.02191 0.00004 0.00077 -0.00136 -0.00059 1.02132 D45 3.04457 0.00001 0.00206 -0.00130 0.00076 3.04533 D46 0.57382 0.00002 -0.00126 0.00024 -0.00102 0.57280 D47 -1.32500 -0.00026 -0.00122 -0.00066 -0.00188 -1.32688 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.016079 0.001800 NO RMS Displacement 0.003141 0.001200 NO Predicted change in Energy=-4.916082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491134 -0.054562 -0.143416 2 6 0 -0.096623 -0.079365 -0.115384 3 6 0 0.635517 1.116645 -0.004282 4 6 0 -0.056004 2.341029 0.058920 5 6 0 -1.457326 2.357887 0.027139 6 6 0 -2.174643 1.164435 -0.066149 7 1 0 2.521087 0.135889 -0.373037 8 1 0 -2.049216 -0.986465 -0.223958 9 1 0 0.426369 -1.032306 -0.171716 10 6 0 2.116581 1.058705 0.085420 11 6 0 0.714252 3.629657 0.115338 12 1 0 -1.990022 3.307221 0.073858 13 1 0 -3.262715 1.181968 -0.084179 14 1 0 1.151962 3.817630 1.115457 15 8 0 1.753774 3.595879 -0.870243 16 16 0 2.989571 2.473506 -0.702036 17 8 0 3.913494 2.921309 0.342709 18 1 0 0.114997 4.511282 -0.189275 19 1 0 2.425859 1.006613 1.153717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395013 0.000000 3 C 2.431816 1.406703 0.000000 4 C 2.799892 2.427002 1.407591 0.000000 5 C 2.418707 2.795000 2.433446 1.401784 0.000000 6 C 1.399682 2.422319 2.811247 2.426654 1.395555 7 H 4.023297 2.639153 2.157136 3.419156 4.574406 8 H 1.089213 2.155745 3.417473 3.889104 3.405595 9 H 2.152580 1.088481 2.165587 3.415446 3.883460 10 C 3.782504 2.496758 1.484908 2.522931 3.803167 11 C 4.301646 3.803630 2.517090 1.502345 2.518121 12 H 3.405537 3.884551 3.420261 2.161985 1.089579 13 H 2.161253 3.408236 3.899598 3.412755 2.157454 14 H 4.854337 4.273232 2.969150 2.180780 3.181771 15 O 4.937958 4.183444 2.854293 2.390248 3.556555 16 S 5.174931 4.047951 2.805264 3.141995 4.507767 17 O 6.188871 5.029407 3.757971 4.021712 5.409504 18 H 4.840320 4.596116 3.439291 2.191082 2.675097 19 H 4.260455 3.025373 2.135039 3.023059 4.263126 6 7 8 9 10 6 C 0.000000 7 H 4.816842 0.000000 8 H 2.160326 4.708457 0.000000 9 H 3.406183 2.406877 2.476560 0.000000 10 C 4.295201 1.106977 4.651053 2.700975 0.000000 11 C 3.802102 3.963531 5.390776 4.679656 2.928688 12 H 2.155277 5.532375 4.304409 4.973002 4.681895 13 H 1.088362 5.884733 2.488819 4.303488 5.383380 14 H 4.416100 4.200636 5.926289 5.070028 3.098892 15 O 4.689451 3.578759 5.989849 4.865187 2.735356 16 S 5.365364 2.406693 6.131014 4.375153 1.839527 17 O 6.349739 3.195255 7.151623 5.296768 2.600843 18 H 4.056969 4.996709 5.908489 5.552354 4.000260 19 H 4.762100 1.760172 5.088874 3.148321 1.113384 11 12 13 14 15 11 C 0.000000 12 H 2.723745 0.000000 13 H 4.674105 2.482221 0.000000 14 H 1.107773 3.349255 5.279698 0.000000 15 O 1.432870 3.871777 5.622279 2.086709 0.000000 16 S 2.679900 5.108174 6.414117 2.913204 1.677859 17 O 3.284601 5.922222 7.396317 3.004429 2.567233 18 H 1.108674 2.439284 4.743871 1.805207 1.996814 19 H 3.299725 5.094987 5.824346 3.086437 3.354461 16 17 18 19 16 S 0.000000 17 O 1.464804 0.000000 18 H 3.560707 4.152060 0.000000 19 H 2.431741 2.556727 4.407540 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 3.012830 -0.913280 0.129546 2 6 0 1.741119 -1.481388 0.051655 3 6 0 0.606569 -0.668222 -0.122615 4 6 0 0.768247 0.728008 -0.198200 5 6 0 2.049149 1.291518 -0.116072 6 6 0 3.169877 0.474664 0.039787 7 1 0 -0.762219 -2.302478 0.207329 8 1 0 3.885727 -1.551803 0.258865 9 1 0 1.628960 -2.562030 0.118169 10 6 0 -0.729034 -1.301516 -0.264234 11 6 0 -0.439947 1.612296 -0.322075 12 1 0 2.171203 2.372767 -0.172521 13 1 0 4.163017 0.916204 0.096781 14 1 0 -0.870387 1.600208 -1.342729 15 8 0 -1.427684 1.188892 0.625669 16 16 0 -2.119231 -0.329372 0.447206 17 8 0 -3.096134 -0.292922 -0.643657 18 1 0 -0.246238 2.662174 -0.023094 19 1 0 -0.944676 -1.485335 -1.340958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205896 0.6884179 0.5674742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1733789230 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000054 -0.000028 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788691303869E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036671 0.000013156 0.000015567 2 6 -0.000021302 0.000003993 -0.000044203 3 6 0.000013990 -0.000131290 -0.000080068 4 6 -0.000034358 0.000137676 0.000030261 5 6 -0.000014103 -0.000091016 -0.000002699 6 6 0.000045305 0.000051830 -0.000013094 7 1 0.000043896 0.000084712 0.000174112 8 1 -0.000016147 0.000016913 -0.000012724 9 1 0.000011906 0.000012509 -0.000010921 10 6 -0.000037193 -0.000272361 -0.000066114 11 6 0.000047918 -0.000263494 -0.000042356 12 1 0.000023639 0.000000037 -0.000002059 13 1 -0.000001324 -0.000026970 0.000013924 14 1 -0.000029737 0.000091421 -0.000171902 15 8 0.000082578 0.000068329 0.000372633 16 16 -0.000718973 -0.000239822 -0.000917812 17 8 0.000778378 0.000317408 0.000588766 18 1 -0.000022566 0.000066981 0.000086713 19 1 -0.000188579 0.000159987 0.000081975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917812 RMS 0.000229323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007921 RMS 0.000118669 Search for a local minimum. Step number 25 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 20 21 22 23 24 25 DE= -7.16D-06 DEPred=-4.92D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 3.4056D+00 6.3657D-02 Trust test= 1.46D+00 RLast= 2.12D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00592 0.00672 0.01856 0.01939 0.02014 Eigenvalues --- 0.02064 0.02132 0.02155 0.02201 0.02272 Eigenvalues --- 0.02299 0.04305 0.05362 0.07205 0.07618 Eigenvalues --- 0.07954 0.10644 0.11849 0.12277 0.12519 Eigenvalues --- 0.14299 0.15370 0.16000 0.16027 0.16040 Eigenvalues --- 0.17322 0.21988 0.22228 0.22823 0.22956 Eigenvalues --- 0.24907 0.32806 0.33636 0.33658 0.33722 Eigenvalues --- 0.33858 0.34665 0.37261 0.37298 0.38172 Eigenvalues --- 0.39684 0.40822 0.40898 0.41903 0.45228 Eigenvalues --- 0.46067 0.48462 0.49930 0.52120 0.63756 Eigenvalues --- 0.96257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-2.46577196D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12375 -1.03373 -0.20892 0.11890 Iteration 1 RMS(Cart)= 0.00520796 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63619 -0.00004 0.00019 0.00008 0.00027 2.63646 R2 2.64501 -0.00003 -0.00014 -0.00007 -0.00020 2.64481 R3 2.05831 -0.00001 -0.00011 0.00000 -0.00011 2.05821 R4 2.65828 -0.00003 -0.00036 -0.00018 -0.00054 2.65774 R5 2.05693 0.00000 0.00011 -0.00004 0.00007 2.05700 R6 2.65996 0.00002 0.00029 0.00019 0.00048 2.66044 R7 2.80607 -0.00006 -0.00057 -0.00015 -0.00072 2.80535 R8 2.64899 -0.00004 0.00008 -0.00015 -0.00008 2.64891 R9 2.83902 -0.00004 -0.00002 0.00000 -0.00002 2.83900 R10 2.63722 -0.00005 0.00022 0.00007 0.00030 2.63752 R11 2.05901 -0.00001 -0.00001 -0.00001 -0.00002 2.05898 R12 2.05671 0.00000 -0.00003 0.00000 -0.00002 2.05668 R13 2.09188 -0.00013 0.00104 -0.00045 0.00058 2.09246 R14 3.47620 0.00019 0.00173 0.00046 0.00219 3.47839 R15 2.10399 0.00002 0.00069 -0.00023 0.00046 2.10445 R16 2.09339 -0.00015 0.00013 -0.00031 -0.00018 2.09320 R17 2.70773 -0.00010 0.00000 0.00013 0.00013 2.70786 R18 2.09509 0.00004 0.00090 -0.00020 0.00071 2.09580 R19 3.17069 -0.00005 0.00022 -0.00006 0.00016 3.17085 R20 2.76808 0.00101 -0.00084 -0.00008 -0.00092 2.76716 A1 2.09732 0.00000 -0.00012 0.00007 -0.00005 2.09727 A2 2.09262 0.00002 0.00016 -0.00015 0.00001 2.09263 A3 2.09324 -0.00002 -0.00005 0.00009 0.00004 2.09329 A4 2.10221 -0.00002 -0.00002 -0.00008 -0.00011 2.10210 A5 2.08844 0.00003 0.00017 -0.00006 0.00011 2.08855 A6 2.09251 -0.00001 -0.00016 0.00015 -0.00001 2.09250 A7 2.07992 0.00003 0.00028 0.00002 0.00031 2.08023 A8 2.08371 0.00001 0.00153 0.00031 0.00185 2.08556 A9 2.11909 -0.00004 -0.00186 -0.00033 -0.00220 2.11690 A10 2.09504 -0.00004 -0.00032 0.00005 -0.00027 2.09477 A11 2.08968 -0.00001 0.00123 -0.00057 0.00065 2.09033 A12 2.09794 0.00005 -0.00093 0.00050 -0.00043 2.09752 A13 2.10025 0.00001 0.00002 -0.00008 -0.00007 2.10018 A14 2.09237 -0.00003 0.00041 0.00007 0.00048 2.09285 A15 2.09056 0.00002 -0.00042 0.00001 -0.00041 2.09015 A16 2.09148 0.00001 0.00012 0.00002 0.00014 2.09162 A17 2.09592 -0.00003 -0.00009 0.00008 -0.00001 2.09591 A18 2.09578 0.00002 -0.00004 -0.00010 -0.00014 2.09564 A19 1.95194 0.00001 0.00098 0.00056 0.00155 1.95348 A20 2.00146 0.00004 -0.00079 -0.00068 -0.00149 1.99998 A21 1.91437 -0.00010 0.00045 0.00013 0.00058 1.91495 A22 1.86550 -0.00003 0.00055 0.00021 0.00077 1.86627 A23 1.83058 0.00004 -0.00101 -0.00027 -0.00128 1.82930 A24 1.89114 0.00005 -0.00025 0.00007 -0.00018 1.89097 A25 1.96279 0.00011 -0.00004 0.00047 0.00043 1.96322 A26 1.90277 0.00001 0.00043 -0.00039 0.00004 1.90281 A27 1.97648 0.00000 -0.00112 0.00012 -0.00100 1.97547 A28 1.91594 -0.00006 0.00049 -0.00007 0.00042 1.91636 A29 1.90360 -0.00009 0.00089 -0.00014 0.00075 1.90435 A30 1.79455 0.00003 -0.00066 -0.00004 -0.00070 1.79385 A31 2.07277 0.00012 -0.00032 0.00067 0.00035 2.07312 A32 1.78018 -0.00013 0.00022 -0.00057 -0.00036 1.77982 A33 1.80199 0.00018 0.00129 -0.00013 0.00117 1.80316 A34 1.90876 -0.00004 -0.00002 0.00032 0.00030 1.90906 D1 0.00428 -0.00001 -0.00042 -0.00008 -0.00050 0.00378 D2 3.13705 0.00000 -0.00067 0.00015 -0.00052 3.13652 D3 -3.13551 -0.00001 -0.00028 -0.00025 -0.00053 -3.13605 D4 -0.00275 0.00000 -0.00054 -0.00002 -0.00056 -0.00331 D5 0.00996 0.00000 0.00146 0.00022 0.00168 0.01164 D6 -3.13738 0.00001 0.00127 0.00023 0.00150 -3.13588 D7 -3.13343 0.00001 0.00133 0.00039 0.00172 -3.13171 D8 0.00242 0.00001 0.00114 0.00039 0.00153 0.00395 D9 -0.01583 0.00000 -0.00183 -0.00026 -0.00208 -0.01791 D10 3.09347 -0.00001 -0.00314 -0.00033 -0.00347 3.09000 D11 3.13461 0.00000 -0.00157 -0.00049 -0.00206 3.13255 D12 -0.03927 -0.00002 -0.00288 -0.00056 -0.00345 -0.04272 D13 0.01327 0.00000 0.00303 0.00046 0.00349 0.01676 D14 -3.09371 -0.00001 0.00377 0.00118 0.00495 -3.08876 D15 -3.09535 0.00002 0.00431 0.00052 0.00483 -3.09053 D16 0.08085 0.00001 0.00505 0.00124 0.00629 0.08713 D17 0.43394 -0.00006 -0.00552 -0.00428 -0.00980 0.42414 D18 2.56152 -0.00006 -0.00460 -0.00407 -0.00867 2.55285 D19 -1.58942 -0.00005 -0.00514 -0.00437 -0.00951 -1.59893 D20 -2.74069 -0.00007 -0.00682 -0.00435 -0.01117 -2.75186 D21 -0.61311 -0.00008 -0.00590 -0.00414 -0.01004 -0.62315 D22 1.51913 -0.00006 -0.00645 -0.00444 -0.01088 1.50825 D23 0.00079 0.00000 -0.00202 -0.00033 -0.00234 -0.00155 D24 -3.13909 0.00000 -0.00222 0.00001 -0.00221 -3.14130 D25 3.10762 0.00001 -0.00272 -0.00107 -0.00379 3.10383 D26 -0.03227 0.00001 -0.00292 -0.00073 -0.00365 -0.03593 D27 -1.32479 0.00001 -0.00294 0.00077 -0.00218 -1.32697 D28 0.80431 0.00000 -0.00204 0.00071 -0.00134 0.80298 D29 2.79045 0.00004 -0.00322 0.00048 -0.00273 2.78772 D30 1.85146 0.00000 -0.00221 0.00150 -0.00071 1.85075 D31 -2.30262 -0.00001 -0.00132 0.00144 0.00013 -2.30249 D32 -0.31648 0.00003 -0.00249 0.00122 -0.00127 -0.31775 D33 -0.01248 0.00000 -0.00024 -0.00002 -0.00026 -0.01274 D34 3.13485 0.00000 -0.00005 -0.00002 -0.00007 3.13478 D35 3.12741 0.00000 -0.00004 -0.00035 -0.00039 3.12701 D36 -0.00844 0.00000 0.00015 -0.00036 -0.00021 -0.00865 D37 0.28270 0.00012 0.00442 0.00436 0.00878 0.29149 D38 2.26312 0.00009 0.00491 0.00446 0.00936 2.27249 D39 2.45667 0.00014 0.00558 0.00478 0.01036 2.46703 D40 -1.84610 0.00011 0.00606 0.00488 0.01094 -1.83515 D41 -1.86209 0.00019 0.00457 0.00461 0.00918 -1.85291 D42 0.11833 0.00016 0.00506 0.00471 0.00977 0.12809 D43 -1.13587 -0.00003 0.00171 0.00006 0.00176 -1.13411 D44 1.02132 0.00007 0.00226 0.00034 0.00259 1.02391 D45 3.04533 -0.00004 0.00315 0.00012 0.00327 3.04861 D46 0.57280 -0.00005 -0.00244 -0.00257 -0.00501 0.56779 D47 -1.32688 -0.00018 -0.00397 -0.00228 -0.00625 -1.33313 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.026666 0.001800 NO RMS Displacement 0.005211 0.001200 NO Predicted change in Energy=-5.883196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491600 -0.054462 -0.147543 2 6 0 -0.096961 -0.079818 -0.119317 3 6 0 0.635270 1.115395 -0.003927 4 6 0 -0.055652 2.340324 0.060882 5 6 0 -1.456961 2.357573 0.030604 6 6 0 -2.174629 1.164374 -0.065567 7 1 0 2.523930 0.133320 -0.358926 8 1 0 -2.049936 -0.985804 -0.231939 9 1 0 0.425857 -1.032702 -0.178835 10 6 0 2.115731 1.059321 0.090490 11 6 0 0.714490 3.629087 0.115485 12 1 0 -1.989855 3.306614 0.080594 13 1 0 -3.262703 1.182258 -0.082345 14 1 0 1.152780 3.818630 1.114944 15 8 0 1.752924 3.594806 -0.871325 16 16 0 2.988039 2.471179 -0.705660 17 8 0 3.918323 2.921075 0.331832 18 1 0 0.114089 4.509867 -0.190674 19 1 0 2.422643 1.015914 1.160111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395155 0.000000 3 C 2.431618 1.406417 0.000000 4 C 2.800069 2.427193 1.407844 0.000000 5 C 2.418852 2.795165 2.433439 1.401742 0.000000 6 C 1.399575 2.422315 2.811001 2.426708 1.395714 7 H 4.025472 2.640437 2.158132 3.420723 4.576737 8 H 1.089156 2.155831 3.417215 3.889222 3.405689 9 H 2.152806 1.088516 2.165356 3.415643 3.883661 10 C 3.782857 2.497530 1.484528 2.521259 3.801732 11 C 4.301691 3.803888 2.517774 1.502335 2.517767 12 H 3.405457 3.884705 3.420506 2.162232 1.089566 13 H 2.161142 3.408244 3.899334 3.412742 2.157504 14 H 4.856692 4.275880 2.971055 2.180996 3.181389 15 O 4.936390 4.182158 2.854647 2.390331 3.556344 16 S 5.172768 4.045814 2.804658 3.141459 4.506997 17 O 6.192809 5.033030 3.761868 4.025315 5.413128 18 H 4.838718 4.595088 3.439323 2.190664 2.673861 19 H 4.263445 3.030836 2.135318 3.017335 4.257601 6 7 8 9 10 6 C 0.000000 7 H 4.819293 0.000000 8 H 2.160207 4.710500 0.000000 9 H 3.406244 2.407062 2.476806 0.000000 10 C 4.294482 1.107284 4.651804 2.702734 0.000000 11 C 3.801920 3.964786 5.390731 4.679980 2.927080 12 H 2.155156 5.535090 4.304200 4.973191 4.680412 13 H 1.088350 5.887434 2.488710 4.303583 5.382614 14 H 4.417050 4.199268 5.929087 5.073234 3.096864 15 O 4.688487 3.583139 5.987700 4.863587 2.735946 16 S 5.363824 2.408569 6.128323 4.372586 1.840685 17 O 6.353581 3.192656 7.155534 5.300042 2.602636 18 H 4.055392 4.998980 5.906531 5.551343 3.998986 19 H 4.760172 1.759745 5.093981 3.158601 1.113628 11 12 13 14 15 11 C 0.000000 12 H 2.723726 0.000000 13 H 4.673775 2.481850 0.000000 14 H 1.107675 3.347865 5.280194 0.000000 15 O 1.432939 3.872673 5.621333 2.086992 0.000000 16 S 2.680310 5.108383 6.412614 2.915202 1.677943 17 O 3.288257 5.926072 7.400146 3.011162 2.567188 18 H 1.109048 2.438849 4.742092 1.805915 1.996597 19 H 3.292067 5.087514 5.821900 3.077305 3.350513 16 17 18 19 16 S 0.000000 17 O 1.464317 0.000000 18 H 3.561046 4.155655 0.000000 19 H 2.432811 2.559832 4.400198 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 3.012436 -0.913559 0.133311 2 6 0 1.740690 -1.481699 0.053707 3 6 0 0.606966 -0.668766 -0.124666 4 6 0 0.768487 0.727742 -0.200169 5 6 0 2.049431 1.291050 -0.118024 6 6 0 3.169862 0.474037 0.040547 7 1 0 -0.764306 -2.305528 0.188633 8 1 0 3.884863 -1.551867 0.266333 9 1 0 1.628105 -2.562217 0.122082 10 6 0 -0.728712 -1.299543 -0.272677 11 6 0 -0.439348 1.612781 -0.322039 12 1 0 2.172343 2.372086 -0.176390 13 1 0 4.163037 0.915475 0.097471 14 1 0 -0.870267 1.603248 -1.342412 15 8 0 -1.426742 1.188601 0.625821 16 16 0 -2.117691 -0.330072 0.447730 17 8 0 -3.100832 -0.292488 -0.636818 18 1 0 -0.244172 2.661936 -0.020099 19 1 0 -0.944823 -1.473141 -1.351254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4213719 0.6882580 0.5674002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1575064563 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 -0.000092 0.000082 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788788708953E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.000103007 0.000028397 -0.000001591 2 6 -0.000041754 -0.000100886 -0.000031020 3 6 0.000034545 0.000212807 0.000005874 4 6 -0.000240737 0.000065123 -0.000014928 5 6 -0.000037473 -0.000189924 -0.000047838 6 6 0.000064376 0.000103622 0.000002607 7 1 -0.000067212 0.000316495 0.000172731 8 1 -0.000021847 -0.000010578 0.000004116 9 1 -0.000008161 0.000021685 0.000005989 10 6 0.000459749 -0.000241930 -0.000072413 11 6 -0.000019483 -0.000199137 -0.000133098 12 1 0.000054579 0.000016629 -0.000021201 13 1 -0.000009634 -0.000023143 0.000006096 14 1 -0.000011539 0.000102152 -0.000201714 15 8 0.000058556 -0.000002204 0.000483951 16 16 -0.001039388 -0.000610299 -0.001156641 17 8 0.000904720 0.000326963 0.000864713 18 1 0.000078265 -0.000003750 0.000196711 19 1 -0.000260569 0.000187977 -0.000062345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156641 RMS 0.000312474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287890 RMS 0.000155541 Search for a local minimum. Step number 26 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 20 21 22 23 24 25 26 DE= -9.74D-06 DEPred=-5.88D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 3.4056D+00 1.1575D-01 Trust test= 1.66D+00 RLast= 3.86D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.00586 0.01859 0.01954 0.02016 Eigenvalues --- 0.02083 0.02132 0.02154 0.02170 0.02208 Eigenvalues --- 0.02301 0.04291 0.05367 0.07159 0.07629 Eigenvalues --- 0.08012 0.10456 0.11805 0.12150 0.12533 Eigenvalues --- 0.14685 0.15590 0.16001 0.16036 0.16107 Eigenvalues --- 0.17258 0.21722 0.22009 0.22803 0.23881 Eigenvalues --- 0.25999 0.32775 0.33658 0.33683 0.33753 Eigenvalues --- 0.33863 0.35566 0.37298 0.37430 0.38424 Eigenvalues --- 0.39845 0.40804 0.41005 0.41878 0.45088 Eigenvalues --- 0.45872 0.48471 0.51457 0.54430 0.63788 Eigenvalues --- 0.97023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.47586183D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.03263 -5.15736 1.76074 0.56723 -0.20323 Iteration 1 RMS(Cart)= 0.01173859 RMS(Int)= 0.00008733 Iteration 2 RMS(Cart)= 0.00010814 RMS(Int)= 0.00001855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 -0.00008 0.00035 0.00010 0.00046 2.63692 R2 2.64481 0.00000 -0.00026 -0.00007 -0.00032 2.64450 R3 2.05821 0.00002 -0.00010 0.00005 -0.00006 2.05815 R4 2.65774 0.00004 -0.00084 0.00007 -0.00078 2.65696 R5 2.05700 -0.00002 -0.00001 0.00000 -0.00001 2.05699 R6 2.66044 -0.00007 0.00074 -0.00007 0.00066 2.66110 R7 2.80535 0.00002 -0.00096 0.00006 -0.00092 2.80444 R8 2.64891 -0.00007 -0.00034 -0.00016 -0.00051 2.64840 R9 2.83900 -0.00005 -0.00019 0.00000 -0.00018 2.83882 R10 2.63752 -0.00010 0.00036 0.00007 0.00043 2.63795 R11 2.05898 -0.00001 -0.00005 -0.00002 -0.00007 2.05891 R12 2.05668 0.00001 -0.00001 0.00002 0.00001 2.05669 R13 2.09246 -0.00036 -0.00040 0.00000 -0.00041 2.09206 R14 3.47839 -0.00025 0.00306 -0.00034 0.00271 3.48110 R15 2.10445 -0.00014 0.00011 0.00002 0.00013 2.10458 R16 2.09320 -0.00017 -0.00094 0.00009 -0.00085 2.09236 R17 2.70786 -0.00013 0.00025 0.00000 0.00026 2.70813 R18 2.09580 -0.00010 0.00042 0.00011 0.00054 2.09634 R19 3.17085 -0.00004 -0.00019 0.00041 0.00023 3.17108 R20 2.76716 0.00129 -0.00022 -0.00002 -0.00024 2.76692 A1 2.09727 0.00001 0.00008 -0.00003 0.00005 2.09732 A2 2.09263 0.00001 -0.00015 0.00005 -0.00010 2.09253 A3 2.09329 -0.00002 0.00007 -0.00002 0.00005 2.09334 A4 2.10210 -0.00003 -0.00035 -0.00007 -0.00043 2.10167 A5 2.08855 0.00002 0.00012 0.00001 0.00014 2.08869 A6 2.09250 0.00001 0.00023 0.00006 0.00029 2.09279 A7 2.08023 -0.00001 0.00044 0.00006 0.00051 2.08074 A8 2.08556 -0.00012 0.00254 0.00041 0.00300 2.08856 A9 2.11690 0.00013 -0.00304 -0.00047 -0.00356 2.11333 A10 2.09477 0.00001 -0.00022 0.00000 -0.00021 2.09456 A11 2.09033 -0.00020 -0.00063 -0.00034 -0.00100 2.08933 A12 2.09752 0.00019 0.00076 0.00034 0.00113 2.09865 A13 2.10018 0.00001 -0.00024 0.00001 -0.00023 2.09995 A14 2.09285 -0.00006 0.00052 -0.00009 0.00044 2.09330 A15 2.09015 0.00005 -0.00029 0.00008 -0.00021 2.08994 A16 2.09162 0.00000 0.00020 0.00003 0.00023 2.09186 A17 2.09591 -0.00002 -0.00001 -0.00003 -0.00004 2.09587 A18 2.09564 0.00002 -0.00019 0.00000 -0.00019 2.09545 A19 1.95348 -0.00001 0.00255 0.00028 0.00286 1.95634 A20 1.99998 0.00004 -0.00278 -0.00099 -0.00386 1.99611 A21 1.91495 -0.00010 0.00043 0.00014 0.00059 1.91554 A22 1.86627 -0.00007 0.00113 0.00041 0.00157 1.86784 A23 1.82930 0.00009 -0.00136 0.00010 -0.00127 1.82804 A24 1.89097 0.00007 0.00010 0.00016 0.00028 1.89125 A25 1.96322 0.00011 0.00181 -0.00025 0.00155 1.96477 A26 1.90281 0.00001 -0.00081 -0.00010 -0.00092 1.90188 A27 1.97547 0.00005 -0.00062 0.00017 -0.00043 1.97504 A28 1.91636 -0.00011 0.00017 0.00010 0.00028 1.91664 A29 1.90435 -0.00013 -0.00015 -0.00003 -0.00018 1.90416 A30 1.79385 0.00005 -0.00061 0.00015 -0.00047 1.79339 A31 2.07312 0.00022 0.00158 0.00035 0.00190 2.07502 A32 1.77982 -0.00016 -0.00172 0.00030 -0.00151 1.77831 A33 1.80316 -0.00002 0.00122 -0.00003 0.00120 1.80436 A34 1.90906 0.00000 0.00090 -0.00013 0.00080 1.90986 D1 0.00378 0.00000 -0.00065 0.00025 -0.00040 0.00338 D2 3.13652 0.00001 -0.00026 -0.00054 -0.00080 3.13572 D3 -3.13605 0.00000 -0.00103 0.00070 -0.00033 -3.13638 D4 -0.00331 0.00001 -0.00063 -0.00010 -0.00072 -0.00404 D5 0.01164 -0.00001 0.00221 0.00011 0.00232 0.01396 D6 -3.13588 0.00000 0.00210 0.00016 0.00226 -3.13363 D7 -3.13171 -0.00001 0.00259 -0.00034 0.00225 -3.12946 D8 0.00395 0.00000 0.00247 -0.00029 0.00218 0.00613 D9 -0.01791 0.00002 -0.00270 -0.00022 -0.00293 -0.02084 D10 3.09000 0.00003 -0.00433 -0.00028 -0.00461 3.08539 D11 3.13255 0.00001 -0.00310 0.00057 -0.00253 3.13002 D12 -0.04272 0.00002 -0.00473 0.00052 -0.00421 -0.04693 D13 0.01676 -0.00003 0.00451 -0.00016 0.00435 0.02112 D14 -3.08876 -0.00006 0.00716 -0.00039 0.00676 -3.08200 D15 -3.09053 -0.00004 0.00605 -0.00012 0.00593 -3.08460 D16 0.08713 -0.00006 0.00869 -0.00035 0.00833 0.09547 D17 0.42414 -0.00002 -0.01820 -0.00390 -0.02209 0.40205 D18 2.55285 -0.00010 -0.01679 -0.00389 -0.02067 2.53217 D19 -1.59893 -0.00006 -0.01831 -0.00427 -0.02260 -1.62153 D20 -2.75186 -0.00002 -0.01979 -0.00395 -0.02372 -2.77558 D21 -0.62315 -0.00009 -0.01838 -0.00394 -0.02230 -0.64546 D22 1.50825 -0.00005 -0.01989 -0.00432 -0.02423 1.48403 D23 -0.00155 0.00002 -0.00300 0.00052 -0.00247 -0.00402 D24 -3.14130 0.00001 -0.00225 -0.00033 -0.00258 3.13930 D25 3.10383 0.00004 -0.00567 0.00074 -0.00494 3.09889 D26 -0.03593 0.00003 -0.00492 -0.00012 -0.00504 -0.04097 D27 -1.32697 0.00003 -0.00042 0.00213 0.00172 -1.32525 D28 0.80298 -0.00002 0.00043 0.00202 0.00245 0.80543 D29 2.78772 0.00008 -0.00117 0.00224 0.00107 2.78878 D30 1.85075 0.00001 0.00225 0.00191 0.00416 1.85491 D31 -2.30249 -0.00004 0.00309 0.00180 0.00489 -2.29760 D32 -0.31775 0.00006 0.00149 0.00202 0.00351 -0.31424 D33 -0.01274 0.00000 -0.00038 -0.00050 -0.00088 -0.01362 D34 3.13478 -0.00001 -0.00027 -0.00055 -0.00081 3.13397 D35 3.12701 0.00001 -0.00113 0.00036 -0.00077 3.12624 D36 -0.00865 0.00000 -0.00101 0.00031 -0.00071 -0.00935 D37 0.29149 0.00016 0.01744 0.00597 0.02340 0.31488 D38 2.27249 0.00010 0.01822 0.00593 0.02413 2.29662 D39 2.46703 0.00012 0.01970 0.00596 0.02565 2.49268 D40 -1.83515 0.00006 0.02048 0.00592 0.02639 -1.80876 D41 -1.85291 0.00022 0.01873 0.00635 0.02508 -1.82782 D42 0.12809 0.00015 0.01951 0.00631 0.02582 0.15392 D43 -1.13411 0.00000 0.00125 0.00163 0.00290 -1.13121 D44 1.02391 0.00008 0.00309 0.00131 0.00441 1.02832 D45 3.04861 -0.00009 0.00267 0.00140 0.00408 3.05268 D46 0.56779 -0.00015 -0.00977 -0.00507 -0.01486 0.55294 D47 -1.33313 -0.00005 -0.01067 -0.00513 -0.01579 -1.34893 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.058619 0.001800 NO RMS Displacement 0.011756 0.001200 NO Predicted change in Energy=-4.964479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492058 -0.054478 -0.155707 2 6 0 -0.097230 -0.080209 -0.125251 3 6 0 0.634236 1.114181 -0.001808 4 6 0 -0.056551 2.339466 0.065273 5 6 0 -1.457579 2.356860 0.034459 6 6 0 -2.175048 1.163750 -0.067458 7 1 0 2.528366 0.129484 -0.327906 8 1 0 -2.050261 -0.985244 -0.246680 9 1 0 0.425675 -1.032768 -0.188942 10 6 0 2.113795 1.062085 0.101034 11 6 0 0.715125 3.627209 0.119655 12 1 0 -1.990893 3.305393 0.088588 13 1 0 -3.263133 1.181614 -0.083874 14 1 0 1.157329 3.815913 1.117051 15 8 0 1.749431 3.592720 -0.871677 16 16 0 2.982492 2.464969 -0.717918 17 8 0 3.931676 2.917086 0.301149 18 1 0 0.114367 4.509037 -0.183807 19 1 0 2.416041 1.039884 1.172702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395397 0.000000 3 C 2.431167 1.406004 0.000000 4 C 2.800086 2.427505 1.408195 0.000000 5 C 2.419070 2.795596 2.433363 1.401475 0.000000 6 C 1.399408 2.422416 2.810488 2.426511 1.395944 7 H 4.028312 2.641741 2.159559 3.423508 4.580422 8 H 1.089125 2.155960 3.416734 3.889203 3.405873 9 H 2.153103 1.088511 2.165157 3.416011 3.884087 10 C 3.783491 2.498935 1.484044 2.518608 3.799420 11 C 4.301430 3.803268 2.517262 1.502240 2.518272 12 H 3.405473 3.885098 3.420656 2.162230 1.089527 13 H 2.160970 3.408349 3.898816 3.412482 2.157598 14 H 4.859947 4.277499 2.970662 2.181659 3.184115 15 O 4.931725 4.178243 2.853680 2.389579 3.554342 16 S 5.165780 4.039043 2.802097 3.140847 4.504663 17 O 6.201274 5.039611 3.770327 4.036736 5.424855 18 H 4.838084 4.594494 3.439250 2.190500 2.674046 19 H 4.270308 3.042338 2.135374 3.004833 4.246758 6 7 8 9 10 6 C 0.000000 7 H 4.822826 0.000000 8 H 2.160062 4.713072 0.000000 9 H 3.406349 2.406544 2.477065 0.000000 10 C 4.293356 1.107070 4.653153 2.705965 0.000000 11 C 3.802203 3.965127 5.390389 4.679146 2.921726 12 H 2.155203 5.539275 4.304126 4.973577 4.677719 13 H 1.088355 5.891349 2.488541 4.303699 5.381434 14 H 4.420607 4.190155 5.932918 5.074509 3.087181 15 O 4.684891 3.591160 5.982143 4.859383 2.735515 16 S 5.358776 2.410981 6.120020 4.364779 1.842118 17 O 6.364129 3.183663 7.163231 5.304110 2.604950 18 H 4.055355 5.002863 5.905649 5.550544 3.995037 19 H 4.757251 1.758769 5.105256 3.179861 1.113695 11 12 13 14 15 11 C 0.000000 12 H 2.725265 0.000000 13 H 4.674280 2.481688 0.000000 14 H 1.107227 3.351070 5.284149 0.000000 15 O 1.433079 3.872298 5.617816 2.086969 0.000000 16 S 2.682029 5.107966 6.407561 2.919483 1.678065 17 O 3.299002 5.939090 7.411166 3.028298 2.567917 18 H 1.109333 2.440303 4.742282 1.805664 1.996555 19 H 3.270515 5.072366 5.818254 3.048571 3.337788 16 17 18 19 16 S 0.000000 17 O 1.464192 0.000000 18 H 3.562250 4.164293 0.000000 19 H 2.434374 2.565276 4.378680 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 3.010174 -0.916068 0.141107 2 6 0 1.737960 -1.482851 0.055299 3 6 0 0.607024 -0.668592 -0.131281 4 6 0 0.770290 0.728150 -0.205221 5 6 0 2.051430 1.289669 -0.118570 6 6 0 3.170023 0.470917 0.045910 7 1 0 -0.769547 -2.309261 0.146129 8 1 0 3.880871 -1.555258 0.280812 9 1 0 1.623479 -2.563086 0.124877 10 6 0 -0.729453 -1.293388 -0.292048 11 6 0 -0.437217 1.613475 -0.327088 12 1 0 2.176594 2.370346 -0.178065 13 1 0 4.163669 0.910945 0.105576 14 1 0 -0.869476 1.604782 -1.346416 15 8 0 -1.423378 1.189610 0.622407 16 16 0 -2.112947 -0.330614 0.451193 17 8 0 -3.113007 -0.294178 -0.617643 18 1 0 -0.241283 2.662696 -0.024820 19 1 0 -0.947455 -1.442668 -1.373948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234276 0.6880443 0.5673232 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1401093310 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000412 -0.000261 0.000364 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789011583553E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000183710 0.000012892 -0.000021269 2 6 -0.000099007 -0.000186489 0.000015123 3 6 0.000043213 0.000424101 0.000086497 4 6 -0.000337462 -0.000033113 -0.000041192 5 6 -0.000119103 -0.000236206 -0.000070369 6 6 0.000057890 0.000157444 0.000019662 7 1 -0.000120755 0.000380361 0.000074721 8 1 -0.000024256 -0.000029265 0.000022330 9 1 -0.000012694 0.000026224 0.000017664 10 6 0.000897692 0.000008861 -0.000055461 11 6 -0.000075528 -0.000083442 -0.000305451 12 1 0.000062099 0.000038670 -0.000048069 13 1 -0.000013091 -0.000014269 -0.000018594 14 1 0.000044926 0.000061705 -0.000083309 15 8 0.000076391 0.000027203 0.000508179 16 16 -0.001188593 -0.000868051 -0.001045038 17 8 0.000754320 0.000200992 0.000853723 18 1 0.000136602 -0.000071443 0.000240673 19 1 -0.000266353 0.000183824 -0.000149823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188593 RMS 0.000341896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145247 RMS 0.000171843 Search for a local minimum. Step number 27 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 20 21 22 23 24 25 26 27 DE= -2.23D-05 DEPred=-4.96D-07 R= 4.49D+01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 3.4056D+00 2.6525D-01 Trust test= 4.49D+01 RLast= 8.84D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00578 0.01860 0.01963 0.02015 Eigenvalues --- 0.02112 0.02124 0.02153 0.02172 0.02235 Eigenvalues --- 0.02308 0.04292 0.05383 0.07087 0.07641 Eigenvalues --- 0.08103 0.10232 0.11753 0.12033 0.12549 Eigenvalues --- 0.14892 0.15468 0.16000 0.16025 0.16177 Eigenvalues --- 0.16782 0.21390 0.22004 0.22750 0.24010 Eigenvalues --- 0.26033 0.32814 0.33659 0.33688 0.33752 Eigenvalues --- 0.33862 0.35850 0.37298 0.37708 0.37765 Eigenvalues --- 0.39753 0.40734 0.41094 0.41749 0.44707 Eigenvalues --- 0.45795 0.48474 0.51673 0.59253 0.63570 Eigenvalues --- 0.86711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.78355981D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.49756 -7.29601 4.36117 -0.07356 -0.48916 Iteration 1 RMS(Cart)= 0.02863831 RMS(Int)= 0.00053169 Iteration 2 RMS(Cart)= 0.00064785 RMS(Int)= 0.00011871 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 -0.00012 0.00091 -0.00017 0.00076 2.63768 R2 2.64450 0.00006 -0.00064 0.00026 -0.00033 2.64417 R3 2.05815 0.00004 0.00012 -0.00006 0.00006 2.05821 R4 2.65696 0.00011 -0.00113 -0.00024 -0.00140 2.65557 R5 2.05699 -0.00003 -0.00022 0.00002 -0.00020 2.05679 R6 2.66110 -0.00011 0.00102 0.00005 0.00104 2.66214 R7 2.80444 0.00011 -0.00109 -0.00008 -0.00124 2.80320 R8 2.64840 -0.00003 -0.00152 0.00040 -0.00114 2.64726 R9 2.83882 0.00000 -0.00017 0.00001 -0.00008 2.83874 R10 2.63795 -0.00013 0.00080 -0.00010 0.00072 2.63868 R11 2.05891 0.00000 -0.00016 0.00008 -0.00009 2.05882 R12 2.05669 0.00001 0.00008 0.00000 0.00007 2.05677 R13 2.09206 -0.00039 -0.00262 0.00067 -0.00196 2.09010 R14 3.48110 -0.00070 0.00273 -0.00037 0.00226 3.48336 R15 2.10458 -0.00022 -0.00102 0.00037 -0.00065 2.10392 R16 2.09236 -0.00005 -0.00187 0.00051 -0.00136 2.09100 R17 2.70813 -0.00015 0.00080 -0.00046 0.00041 2.70854 R18 2.09634 -0.00020 -0.00034 0.00025 -0.00009 2.09625 R19 3.17108 -0.00003 0.00094 0.00026 0.00121 3.17229 R20 2.76692 0.00115 -0.00008 0.00021 0.00013 2.76705 A1 2.09732 0.00002 0.00029 0.00012 0.00042 2.09774 A2 2.09253 -0.00001 -0.00062 0.00010 -0.00052 2.09201 A3 2.09334 -0.00002 0.00033 -0.00022 0.00010 2.09343 A4 2.10167 -0.00003 -0.00097 -0.00017 -0.00121 2.10046 A5 2.08869 0.00002 -0.00012 0.00041 0.00032 2.08901 A6 2.09279 0.00001 0.00108 -0.00022 0.00089 2.09368 A7 2.08074 -0.00004 0.00065 0.00027 0.00100 2.08174 A8 2.08856 -0.00019 0.00464 0.00091 0.00582 2.09438 A9 2.11333 0.00023 -0.00534 -0.00115 -0.00684 2.10649 A10 2.09456 0.00006 0.00014 -0.00004 0.00012 2.09468 A11 2.08933 -0.00034 -0.00474 -0.00014 -0.00510 2.08423 A12 2.09865 0.00028 0.00446 0.00020 0.00485 2.10350 A13 2.09995 -0.00001 -0.00056 -0.00025 -0.00085 2.09910 A14 2.09330 -0.00007 0.00032 0.00018 0.00052 2.09382 A15 2.08994 0.00008 0.00024 0.00006 0.00032 2.09026 A16 2.09186 -0.00001 0.00032 0.00011 0.00045 2.09231 A17 2.09587 -0.00001 0.00020 -0.00017 0.00002 2.09589 A18 2.09545 0.00002 -0.00052 0.00006 -0.00048 2.09497 A19 1.95634 -0.00003 0.00531 -0.00006 0.00544 1.96179 A20 1.99611 0.00003 -0.00884 -0.00074 -0.01011 1.98600 A21 1.91554 -0.00007 0.00123 0.00004 0.00137 1.91691 A22 1.86784 -0.00009 0.00324 0.00023 0.00369 1.87153 A23 1.82804 0.00012 -0.00153 0.00036 -0.00124 1.82680 A24 1.89125 0.00006 0.00114 0.00027 0.00153 1.89277 A25 1.96477 0.00003 0.00275 -0.00047 0.00224 1.96701 A26 1.90188 0.00004 -0.00294 0.00065 -0.00241 1.89948 A27 1.97504 0.00010 0.00106 -0.00017 0.00097 1.97601 A28 1.91664 -0.00010 0.00005 0.00005 0.00013 1.91676 A29 1.90416 -0.00011 -0.00127 0.00019 -0.00109 1.90307 A30 1.79339 0.00004 0.00006 -0.00021 -0.00010 1.79329 A31 2.07502 0.00022 0.00527 0.00027 0.00525 2.08027 A32 1.77831 -0.00008 -0.00332 0.00073 -0.00326 1.77505 A33 1.80436 -0.00029 0.00009 -0.00037 -0.00019 1.80417 A34 1.90986 0.00003 0.00175 0.00039 0.00230 1.91216 D1 0.00338 0.00001 0.00012 -0.00058 -0.00046 0.00292 D2 3.13572 0.00003 -0.00129 0.00144 0.00015 3.13587 D3 -3.13638 0.00000 0.00062 -0.00151 -0.00088 -3.13726 D4 -0.00404 0.00002 -0.00079 0.00051 -0.00027 -0.00431 D5 0.01396 -0.00003 0.00275 -0.00096 0.00180 0.01576 D6 -3.13363 -0.00002 0.00293 -0.00125 0.00167 -3.13195 D7 -3.12946 -0.00002 0.00224 -0.00003 0.00222 -3.12725 D8 0.00613 -0.00001 0.00242 -0.00032 0.00209 0.00823 D9 -0.02084 0.00004 -0.00361 0.00161 -0.00201 -0.02285 D10 3.08539 0.00008 -0.00511 0.00226 -0.00284 3.08255 D11 3.13002 0.00002 -0.00219 -0.00042 -0.00262 3.12741 D12 -0.04693 0.00005 -0.00369 0.00023 -0.00344 -0.05037 D13 0.02112 -0.00007 0.00426 -0.00110 0.00317 0.02429 D14 -3.08200 -0.00011 0.00843 -0.00141 0.00702 -3.07498 D15 -3.08460 -0.00009 0.00556 -0.00181 0.00373 -3.08086 D16 0.09547 -0.00013 0.00973 -0.00211 0.00759 0.10306 D17 0.40205 0.00002 -0.04539 -0.00398 -0.04930 0.35274 D18 2.53217 -0.00010 -0.04361 -0.00428 -0.04782 2.48435 D19 -1.62153 -0.00006 -0.04743 -0.00442 -0.05191 -1.67344 D20 -2.77558 0.00005 -0.04678 -0.00329 -0.04997 -2.82556 D21 -0.64546 -0.00007 -0.04500 -0.00358 -0.04850 -0.69395 D22 1.48403 -0.00003 -0.04882 -0.00372 -0.05258 1.43145 D23 -0.00402 0.00004 -0.00142 -0.00042 -0.00184 -0.00586 D24 3.13930 0.00004 -0.00232 0.00165 -0.00067 3.13864 D25 3.09889 0.00007 -0.00581 -0.00012 -0.00596 3.09293 D26 -0.04097 0.00006 -0.00671 0.00194 -0.00479 -0.04576 D27 -1.32525 0.00006 0.01153 0.00302 0.01458 -1.31068 D28 0.80543 -0.00002 0.01135 0.00323 0.01453 0.81996 D29 2.78878 0.00011 0.01021 0.00328 0.01347 2.80226 D30 1.85491 0.00003 0.01580 0.00272 0.01856 1.87346 D31 -2.29760 -0.00005 0.01562 0.00293 0.01851 -2.27909 D32 -0.31424 0.00008 0.01448 0.00298 0.01745 -0.29679 D33 -0.01362 0.00001 -0.00209 0.00146 -0.00064 -0.01426 D34 3.13397 0.00000 -0.00226 0.00175 -0.00051 3.13345 D35 3.12624 0.00001 -0.00120 -0.00060 -0.00181 3.12443 D36 -0.00935 0.00000 -0.00137 -0.00031 -0.00169 -0.01104 D37 0.31488 0.00019 0.05264 0.00787 0.06045 0.37533 D38 2.29662 0.00010 0.05339 0.00842 0.06172 2.35834 D39 2.49268 0.00009 0.05591 0.00747 0.06334 2.55602 D40 -1.80876 0.00000 0.05667 0.00802 0.06462 -1.74415 D41 -1.82782 0.00022 0.05625 0.00812 0.06443 -1.76339 D42 0.15392 0.00013 0.05700 0.00868 0.06571 0.21962 D43 -1.13121 0.00007 0.00615 0.00340 0.00969 -1.12151 D44 1.02832 0.00007 0.00766 0.00328 0.01098 1.03931 D45 3.05268 -0.00008 0.00625 0.00341 0.00974 3.06242 D46 0.55294 -0.00026 -0.03592 -0.00795 -0.04398 0.50896 D47 -1.34893 0.00009 -0.03514 -0.00800 -0.04310 -1.39202 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.156998 0.001800 NO RMS Displacement 0.028748 0.001200 NO Predicted change in Energy=-2.922916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491970 -0.054892 -0.171503 2 6 0 -0.096974 -0.080476 -0.131626 3 6 0 0.631389 1.113362 0.006250 4 6 0 -0.060663 2.338430 0.075797 5 6 0 -1.460889 2.355486 0.036871 6 6 0 -2.176408 1.161919 -0.077853 7 1 0 2.535796 0.125088 -0.259917 8 1 0 -2.048727 -0.985312 -0.274508 9 1 0 0.426952 -1.032047 -0.199767 10 6 0 2.109553 1.071045 0.123225 11 6 0 0.716555 3.622516 0.136264 12 1 0 -1.995368 3.303165 0.093494 13 1 0 -3.264440 1.179030 -0.100100 14 1 0 1.170309 3.800669 1.129607 15 8 0 1.739715 3.591722 -0.866999 16 16 0 2.964500 2.449424 -0.752533 17 8 0 3.964606 2.898625 0.218069 18 1 0 0.117394 4.510341 -0.152334 19 1 0 2.404452 1.098860 1.196447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395800 0.000000 3 C 2.430035 1.405265 0.000000 4 C 2.799606 2.428055 1.408746 0.000000 5 C 2.419568 2.796885 2.433400 1.400871 0.000000 6 C 1.399234 2.422907 2.809475 2.425729 1.396327 7 H 4.032754 2.643897 2.162012 3.428292 4.586529 8 H 1.089159 2.156034 3.415593 3.888750 3.406382 9 H 2.153577 1.088407 2.164952 3.416697 3.885269 10 C 3.784914 2.501942 1.483390 2.513634 3.795432 11 C 4.300656 3.800756 2.513963 1.502198 2.521211 12 H 3.405904 3.886335 3.420921 2.161969 1.089481 13 H 2.160859 3.408840 3.897833 3.411648 2.157686 14 H 4.862712 4.273172 2.962091 2.182647 3.194656 15 O 4.921920 4.171239 2.851880 2.387669 3.548115 16 S 5.144834 4.019769 2.793603 3.138480 4.496226 17 O 6.216852 5.049135 3.787132 4.066552 5.455623 18 H 4.840638 4.595866 3.439303 2.191106 2.677719 19 H 4.287720 3.067857 2.135541 2.978117 4.226652 6 7 8 9 10 6 C 0.000000 7 H 4.828356 0.000000 8 H 2.159994 4.717102 0.000000 9 H 3.406733 2.406201 2.477248 0.000000 10 C 4.291637 1.106035 4.655973 2.712649 0.000000 11 C 3.803895 3.962146 5.389582 4.675654 2.906995 12 H 2.155706 5.545856 4.304568 4.974706 4.672646 13 H 1.088394 5.897378 2.488523 4.304087 5.379716 14 H 4.429613 4.159955 5.936273 5.067046 3.057096 15 O 4.675757 3.608302 5.970977 4.852606 2.733338 16 S 5.342452 2.414331 6.095766 4.343425 1.843316 17 O 6.388721 3.156339 7.175498 5.304693 2.605814 18 H 4.059434 5.009061 5.908401 5.551229 3.984143 19 H 4.755217 1.756838 5.132084 3.225009 1.113349 11 12 13 14 15 11 C 0.000000 12 H 2.730996 0.000000 13 H 4.677052 2.481930 0.000000 14 H 1.106509 3.367870 5.296430 0.000000 15 O 1.433297 3.867383 5.608100 2.086700 0.000000 16 S 2.686887 5.103422 6.390560 2.930432 1.678703 17 O 3.328745 5.974986 7.437563 3.074521 2.570583 18 H 1.109287 2.445704 4.747332 1.804339 1.996630 19 H 3.215871 5.043202 5.815823 2.971085 3.303641 16 17 18 19 16 S 0.000000 17 O 1.464262 0.000000 18 H 3.565618 4.187585 0.000000 19 H 2.436432 2.574968 4.322968 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 3.002332 -0.924900 0.157846 2 6 0 1.728892 -1.486587 0.052410 3 6 0 0.605782 -0.666631 -0.150240 4 6 0 0.775835 0.730172 -0.217981 5 6 0 2.057427 1.286003 -0.113030 6 6 0 3.169838 0.461225 0.065885 7 1 0 -0.783057 -2.311392 0.050220 8 1 0 3.867829 -1.568157 0.310822 9 1 0 1.608600 -2.566227 0.119776 10 6 0 -0.733719 -1.276225 -0.336186 11 6 0 -0.431169 1.614960 -0.347951 12 1 0 2.188322 2.366180 -0.168293 13 1 0 4.164632 0.896646 0.139350 14 1 0 -0.864546 1.599245 -1.365939 15 8 0 -1.415928 1.197225 0.606033 16 16 0 -2.098846 -0.329569 0.462616 17 8 0 -3.141173 -0.305740 -0.565514 18 1 0 -0.236159 2.666635 -0.053900 19 1 0 -0.958589 -1.369812 -1.422566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4263677 0.6881593 0.5674519 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1278123564 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000406 -0.000636 0.001058 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789427328834E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.000211716 -0.000013713 -0.000049734 2 6 -0.000227278 -0.000232753 -0.000000465 3 6 0.000004226 0.000376955 0.000222945 4 6 -0.000228254 -0.000084543 -0.000043019 5 6 -0.000169433 -0.000191283 -0.000157676 6 6 0.000059545 0.000177770 0.000064678 7 1 -0.000084546 0.000160766 -0.000139917 8 1 -0.000036444 -0.000018639 0.000054979 9 1 0.000013273 0.000006875 0.000055429 10 6 0.000937689 0.000421022 -0.000072215 11 6 -0.000110301 0.000007658 -0.000491424 12 1 0.000051217 0.000039707 -0.000028245 13 1 -0.000003649 -0.000020624 -0.000041457 14 1 0.000120576 -0.000021780 0.000127948 15 8 0.000177267 0.000121535 0.000403808 16 16 -0.001064276 -0.000813113 -0.000540738 17 8 0.000403978 0.000084542 0.000557874 18 1 0.000090057 -0.000094226 0.000180584 19 1 -0.000145362 0.000093846 -0.000103355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064276 RMS 0.000290721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840408 RMS 0.000144958 Search for a local minimum. Step number 28 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 21 22 23 24 25 26 27 28 DE= -4.16D-05 DEPred=-2.92D-06 R= 1.42D+01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.4056D+00 6.3959D-01 Trust test= 1.42D+01 RLast= 2.13D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00586 0.01862 0.01962 0.02014 Eigenvalues --- 0.02091 0.02139 0.02155 0.02183 0.02270 Eigenvalues --- 0.02353 0.04349 0.05426 0.07026 0.07671 Eigenvalues --- 0.08149 0.10052 0.11689 0.11994 0.12502 Eigenvalues --- 0.14665 0.15478 0.15999 0.16013 0.16121 Eigenvalues --- 0.16672 0.21233 0.22002 0.22726 0.23915 Eigenvalues --- 0.25170 0.32943 0.33658 0.33683 0.33758 Eigenvalues --- 0.33865 0.35672 0.37292 0.37297 0.37969 Eigenvalues --- 0.39667 0.40709 0.41112 0.41724 0.44505 Eigenvalues --- 0.45859 0.48478 0.51698 0.60704 0.63278 Eigenvalues --- 0.71904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.44939917D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10600 -3.37062 3.48759 -1.95621 0.73323 Iteration 1 RMS(Cart)= 0.01200033 RMS(Int)= 0.00010716 Iteration 2 RMS(Cart)= 0.00010982 RMS(Int)= 0.00005491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 -0.00013 -0.00006 -0.00007 -0.00014 2.63754 R2 2.64417 0.00008 0.00022 -0.00004 0.00016 2.64433 R3 2.05821 0.00003 0.00013 0.00000 0.00013 2.05835 R4 2.65557 0.00020 -0.00019 0.00039 0.00022 2.65579 R5 2.05679 0.00000 -0.00018 0.00010 -0.00008 2.05671 R6 2.66214 -0.00009 0.00001 -0.00017 -0.00011 2.66204 R7 2.80320 0.00020 0.00017 0.00019 0.00043 2.80363 R8 2.64726 0.00002 -0.00020 -0.00009 -0.00028 2.64698 R9 2.83874 0.00004 0.00027 -0.00019 0.00003 2.83878 R10 2.63868 -0.00013 -0.00004 -0.00014 -0.00019 2.63849 R11 2.05882 0.00001 0.00004 -0.00006 -0.00002 2.05880 R12 2.05677 0.00000 0.00005 -0.00001 0.00004 2.05681 R13 2.09010 -0.00012 -0.00122 0.00048 -0.00074 2.08937 R14 3.48336 -0.00084 -0.00207 -0.00047 -0.00249 3.48087 R15 2.10392 -0.00014 -0.00082 0.00027 -0.00055 2.10338 R16 2.09100 0.00016 0.00004 0.00023 0.00026 2.09126 R17 2.70854 -0.00015 -0.00001 -0.00055 -0.00063 2.70791 R18 2.09625 -0.00017 -0.00088 0.00025 -0.00062 2.09562 R19 3.17229 -0.00010 0.00057 0.00033 0.00086 3.17315 R20 2.76705 0.00067 0.00049 0.00039 0.00088 2.76794 A1 2.09774 0.00003 0.00034 -0.00011 0.00023 2.09797 A2 2.09201 0.00001 -0.00034 0.00036 0.00002 2.09202 A3 2.09343 -0.00004 0.00001 -0.00026 -0.00025 2.09319 A4 2.10046 -0.00003 -0.00047 -0.00011 -0.00054 2.09992 A5 2.08901 0.00004 0.00013 0.00023 0.00034 2.08934 A6 2.09368 0.00000 0.00035 -0.00014 0.00019 2.09388 A7 2.08174 -0.00005 0.00019 0.00012 0.00027 2.08201 A8 2.09438 -0.00010 0.00079 0.00056 0.00118 2.09556 A9 2.10649 0.00015 -0.00092 -0.00066 -0.00136 2.10513 A10 2.09468 0.00006 0.00039 -0.00014 0.00025 2.09492 A11 2.08423 -0.00028 -0.00305 0.00060 -0.00234 2.08189 A12 2.10350 0.00022 0.00265 -0.00040 0.00215 2.10564 A13 2.09910 -0.00002 -0.00045 0.00009 -0.00034 2.09876 A14 2.09382 -0.00005 -0.00016 -0.00016 -0.00033 2.09348 A15 2.09026 0.00008 0.00061 0.00008 0.00068 2.09094 A16 2.09231 0.00002 0.00007 0.00014 0.00020 2.09251 A17 2.09589 -0.00003 0.00008 -0.00033 -0.00024 2.09564 A18 2.09497 0.00002 -0.00016 0.00020 0.00004 2.09501 A19 1.96179 -0.00007 0.00068 -0.00014 0.00043 1.96222 A20 1.98600 0.00003 -0.00355 -0.00012 -0.00339 1.98261 A21 1.91691 -0.00002 0.00035 -0.00009 0.00020 1.91711 A22 1.87153 -0.00006 0.00107 0.00003 0.00097 1.87250 A23 1.82680 0.00012 0.00079 0.00020 0.00102 1.82782 A24 1.89277 0.00001 0.00106 0.00017 0.00117 1.89394 A25 1.96701 -0.00011 -0.00037 -0.00039 -0.00074 1.96627 A26 1.89948 0.00010 -0.00035 0.00108 0.00072 1.90020 A27 1.97601 0.00008 0.00141 -0.00027 0.00113 1.97714 A28 1.91676 -0.00006 -0.00053 -0.00030 -0.00082 1.91594 A29 1.90307 -0.00002 -0.00078 0.00000 -0.00077 1.90230 A30 1.79329 0.00002 0.00066 -0.00009 0.00056 1.79385 A31 2.08027 0.00007 0.00281 0.00046 0.00326 2.08353 A32 1.77505 0.00008 -0.00069 0.00087 0.00039 1.77544 A33 1.80417 -0.00038 -0.00203 0.00082 -0.00125 1.80292 A34 1.91216 0.00001 0.00109 -0.00072 0.00032 1.91248 D1 0.00292 0.00002 0.00001 0.00104 0.00105 0.00397 D2 3.13587 0.00002 0.00181 -0.00172 0.00009 3.13596 D3 -3.13726 0.00002 -0.00081 0.00232 0.00151 -3.13575 D4 -0.00431 0.00002 0.00099 -0.00044 0.00056 -0.00375 D5 0.01576 -0.00004 -0.00210 0.00018 -0.00191 0.01385 D6 -3.13195 -0.00003 -0.00215 0.00052 -0.00164 -3.13359 D7 -3.12725 -0.00004 -0.00128 -0.00110 -0.00237 -3.12962 D8 0.00823 -0.00003 -0.00133 -0.00077 -0.00210 0.00613 D9 -0.02285 0.00004 0.00297 -0.00093 0.00204 -0.02081 D10 3.08255 0.00009 0.00494 -0.00028 0.00468 3.08723 D11 3.12741 0.00004 0.00117 0.00183 0.00300 3.13041 D12 -0.05037 0.00009 0.00314 0.00249 0.00563 -0.04474 D13 0.02429 -0.00008 -0.00387 -0.00039 -0.00427 0.02001 D14 -3.07498 -0.00011 -0.00387 -0.00188 -0.00575 -3.08073 D15 -3.08086 -0.00012 -0.00593 -0.00108 -0.00698 -3.08784 D16 0.10306 -0.00016 -0.00592 -0.00256 -0.00845 0.09461 D17 0.35274 0.00008 -0.01229 -0.00049 -0.01282 0.33992 D18 2.48435 -0.00003 -0.01309 -0.00066 -0.01378 2.47057 D19 -1.67344 -0.00002 -0.01392 -0.00059 -0.01447 -1.68791 D20 -2.82556 0.00012 -0.01025 0.00018 -0.01012 -2.83567 D21 -0.69395 0.00001 -0.01105 0.00002 -0.01107 -0.70502 D22 1.43145 0.00003 -0.01188 0.00009 -0.01177 1.41968 D23 -0.00586 0.00006 0.00184 0.00161 0.00345 -0.00241 D24 3.13864 0.00004 0.00375 -0.00163 0.00211 3.14075 D25 3.09293 0.00008 0.00167 0.00314 0.00483 3.09776 D26 -0.04576 0.00006 0.00359 -0.00010 0.00350 -0.04226 D27 -1.31068 0.00008 0.01008 0.00115 0.01123 -1.29944 D28 0.81996 0.00000 0.00891 0.00128 0.01020 0.83016 D29 2.80226 0.00013 0.01029 0.00168 0.01197 2.81423 D30 1.87346 0.00005 0.01015 -0.00035 0.00980 1.88326 D31 -2.27909 -0.00003 0.00898 -0.00023 0.00877 -2.27032 D32 -0.29679 0.00010 0.01036 0.00018 0.01054 -0.28625 D33 -0.01426 0.00000 0.00117 -0.00151 -0.00034 -0.01460 D34 3.13345 -0.00001 0.00123 -0.00184 -0.00062 3.13284 D35 3.12443 0.00002 -0.00074 0.00173 0.00099 3.12543 D36 -0.01104 0.00002 -0.00068 0.00140 0.00072 -0.01033 D37 0.37533 0.00014 0.02163 0.00396 0.02563 0.40096 D38 2.35834 0.00005 0.02190 0.00377 0.02570 2.38404 D39 2.55602 0.00003 0.02085 0.00372 0.02459 2.58062 D40 -1.74415 -0.00007 0.02111 0.00352 0.02466 -1.71948 D41 -1.76339 0.00014 0.02279 0.00404 0.02680 -1.73659 D42 0.21962 0.00005 0.02305 0.00384 0.02688 0.24650 D43 -1.12151 0.00014 0.00681 0.00424 0.01101 -1.11050 D44 1.03931 0.00004 0.00577 0.00427 0.01003 1.04933 D45 3.06242 -0.00001 0.00499 0.00410 0.00908 3.07150 D46 0.50896 -0.00029 -0.02037 -0.00594 -0.02629 0.48267 D47 -1.39202 0.00010 -0.01817 -0.00700 -0.02519 -1.41721 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.067634 0.001800 NO RMS Displacement 0.012016 0.001200 NO Predicted change in Energy=-6.690189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491464 -0.055543 -0.173711 2 6 0 -0.096698 -0.080620 -0.128385 3 6 0 0.630169 1.114153 0.010495 4 6 0 -0.062966 2.338662 0.077934 5 6 0 -1.462797 2.355323 0.030823 6 6 0 -2.176917 1.161227 -0.085878 7 1 0 2.536463 0.126034 -0.244150 8 1 0 -2.047627 -0.986475 -0.276023 9 1 0 0.428053 -1.031995 -0.192096 10 6 0 2.108660 1.075407 0.127504 11 6 0 0.716158 3.621185 0.146862 12 1 0 -1.997524 3.303055 0.083875 13 1 0 -3.264849 1.177588 -0.113950 14 1 0 1.172422 3.789952 1.140849 15 8 0 1.737674 3.597545 -0.857795 16 16 0 2.955242 2.444741 -0.767578 17 8 0 3.979297 2.885779 0.182279 18 1 0 0.118441 4.512685 -0.131967 19 1 0 2.404040 1.118253 1.199797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.429700 1.405384 0.000000 4 C 2.799312 2.428298 1.408690 0.000000 5 C 2.419696 2.797390 2.433398 1.400722 0.000000 6 C 1.399318 2.423077 2.809134 2.425278 1.396227 7 H 4.032633 2.643793 2.162216 3.428774 4.586875 8 H 1.089230 2.156037 3.415453 3.888534 3.406434 9 H 2.153681 1.088364 2.165143 3.416920 3.885734 10 C 3.785587 2.503094 1.483619 2.512813 3.795107 11 C 4.300545 3.799981 2.512211 1.502215 2.522640 12 H 3.406263 3.886831 3.420738 2.161621 1.089470 13 H 2.160805 3.408882 3.897522 3.411300 2.157640 14 H 4.859237 4.266492 2.954935 2.182251 3.199172 15 O 4.923449 4.174429 2.854423 2.388029 3.546234 16 S 5.135882 4.012524 2.789593 3.136196 4.490491 17 O 6.221521 5.050720 3.792734 4.080456 5.469983 18 H 4.843784 4.598342 3.439794 2.191653 2.679744 19 H 4.294097 3.074907 2.135667 2.972221 4.224840 6 7 8 9 10 6 C 0.000000 7 H 4.828315 0.000000 8 H 2.159977 4.717263 0.000000 9 H 3.406960 2.406062 2.477520 0.000000 10 C 4.291743 1.105645 4.657135 2.714355 0.000000 11 C 3.804660 3.960111 5.389608 4.674396 2.901796 12 H 2.156020 5.545999 4.304894 4.975163 4.671730 13 H 1.088417 5.897282 2.488185 4.304171 5.379901 14 H 4.430928 4.147665 5.932158 5.057865 3.045023 15 O 4.674989 3.614694 5.973291 4.857047 2.733061 16 S 5.333964 2.413660 6.086343 4.336537 1.841996 17 O 6.398825 3.143216 7.178315 5.300985 2.603792 18 H 4.062396 5.010202 5.912137 5.553643 3.980349 19 H 4.758148 1.756991 5.140551 3.235036 1.113058 11 12 13 14 15 11 C 0.000000 12 H 2.732992 0.000000 13 H 4.678419 2.482511 0.000000 14 H 1.106648 3.376807 5.299844 0.000000 15 O 1.432966 3.863311 5.606669 2.085931 0.000000 16 S 2.689558 5.098193 6.381414 2.937709 1.679156 17 O 3.345169 5.992178 7.448713 3.100796 2.571621 18 H 1.108956 2.446855 4.750774 1.803686 1.996553 19 H 3.197232 5.039088 5.819429 2.942505 3.290079 16 17 18 19 16 S 0.000000 17 O 1.464730 0.000000 18 H 3.567609 4.201403 0.000000 19 H 2.435972 2.577000 4.303456 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 2.999198 -0.929455 0.161350 2 6 0 1.725528 -1.488634 0.046728 3 6 0 0.605137 -0.665348 -0.158282 4 6 0 0.778435 0.731215 -0.221446 5 6 0 2.059901 1.284576 -0.104577 6 6 0 3.169521 0.456932 0.077632 7 1 0 -0.787661 -2.309032 0.025003 8 1 0 3.863109 -1.574875 0.314687 9 1 0 1.602952 -2.568349 0.107792 10 6 0 -0.736468 -1.269585 -0.348334 11 6 0 -0.427686 1.615706 -0.361432 12 1 0 2.192474 2.364800 -0.154408 13 1 0 4.164632 0.890115 0.159848 14 1 0 -0.857415 1.592442 -1.380972 15 8 0 -1.416547 1.205252 0.590973 16 16 0 -2.091985 -0.327189 0.468619 17 8 0 -3.152010 -0.317052 -0.542162 18 1 0 -0.234050 2.669479 -0.075335 19 1 0 -0.965221 -1.347594 -1.434835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259739 0.6883673 0.5673437 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1096955337 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000466 -0.000211 0.000389 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789623498839E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000129990 -0.000042727 -0.000013497 2 6 -0.000117176 -0.000056456 0.000078666 3 6 0.000004086 0.000040385 0.000056837 4 6 0.000023693 -0.000072243 -0.000032671 5 6 -0.000136462 -0.000069525 0.000000541 6 6 -0.000000543 0.000104077 0.000014339 7 1 0.000013298 -0.000028760 -0.000120076 8 1 -0.000019332 0.000001189 0.000014819 9 1 0.000024522 0.000008478 0.000005271 10 6 0.000204479 0.000321475 0.000040310 11 6 -0.000004863 -0.000013232 -0.000251606 12 1 0.000006290 0.000029243 -0.000042718 13 1 -0.000004748 -0.000013892 -0.000040009 14 1 0.000078838 -0.000042477 0.000119198 15 8 0.000177803 0.000051356 0.000123763 16 16 -0.000463298 -0.000215675 -0.000208970 17 8 0.000102719 0.000022194 0.000183409 18 1 0.000005774 -0.000026816 0.000066813 19 1 -0.000025071 0.000003406 0.000005580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463298 RMS 0.000114476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276735 RMS 0.000059766 Search for a local minimum. Step number 29 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 21 22 23 24 25 26 27 28 29 DE= -1.96D-05 DEPred=-6.69D-06 R= 2.93D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 3.4056D+00 2.6074D-01 Trust test= 2.93D+00 RLast= 8.69D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00587 0.01079 0.01863 0.01966 Eigenvalues --- 0.02017 0.02122 0.02152 0.02169 0.02202 Eigenvalues --- 0.02304 0.04138 0.05392 0.06817 0.07693 Eigenvalues --- 0.07812 0.10194 0.11724 0.11984 0.12454 Eigenvalues --- 0.13619 0.15322 0.15982 0.16000 0.16044 Eigenvalues --- 0.16813 0.21336 0.22000 0.22697 0.23340 Eigenvalues --- 0.24419 0.32238 0.33660 0.33679 0.33757 Eigenvalues --- 0.33854 0.35548 0.37121 0.37291 0.37423 Eigenvalues --- 0.39751 0.40576 0.40930 0.41789 0.44602 Eigenvalues --- 0.45227 0.48449 0.49624 0.51971 0.63509 Eigenvalues --- 0.67850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.20687145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49294 -0.11449 -1.83718 2.32473 -0.86599 Iteration 1 RMS(Cart)= 0.00636134 RMS(Int)= 0.00006022 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00005694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63754 -0.00007 -0.00021 -0.00009 -0.00031 2.63724 R2 2.64433 0.00007 0.00024 0.00012 0.00034 2.64467 R3 2.05835 0.00001 0.00008 -0.00002 0.00007 2.05841 R4 2.65579 0.00003 0.00025 -0.00009 0.00018 2.65597 R5 2.05671 0.00000 -0.00004 0.00003 -0.00001 2.05670 R6 2.66204 -0.00007 -0.00021 -0.00016 -0.00035 2.66169 R7 2.80363 0.00001 0.00046 -0.00017 0.00034 2.80397 R8 2.64698 0.00009 0.00010 0.00016 0.00027 2.64725 R9 2.83878 0.00005 0.00023 -0.00009 0.00010 2.83887 R10 2.63849 -0.00005 -0.00019 -0.00005 -0.00025 2.63823 R11 2.05880 0.00002 0.00004 0.00002 0.00006 2.05886 R12 2.05681 0.00001 0.00002 0.00002 0.00004 2.05685 R13 2.08937 0.00007 -0.00001 0.00030 0.00030 2.08966 R14 3.48087 -0.00028 -0.00243 0.00024 -0.00213 3.47873 R15 2.10338 0.00000 -0.00030 0.00022 -0.00008 2.10329 R16 2.09126 0.00013 0.00069 0.00006 0.00075 2.09201 R17 2.70791 -0.00005 -0.00042 -0.00008 -0.00055 2.70736 R18 2.09562 -0.00004 -0.00052 0.00020 -0.00032 2.09531 R19 3.17315 -0.00017 0.00068 -0.00013 0.00053 3.17367 R20 2.76794 0.00020 0.00003 0.00053 0.00056 2.76850 A1 2.09797 0.00002 0.00015 0.00000 0.00015 2.09812 A2 2.09202 0.00001 -0.00003 0.00019 0.00017 2.09219 A3 2.09319 -0.00003 -0.00012 -0.00020 -0.00032 2.09287 A4 2.09992 -0.00001 -0.00018 -0.00008 -0.00022 2.09970 A5 2.08934 0.00003 0.00018 0.00025 0.00041 2.08976 A6 2.09388 -0.00002 0.00000 -0.00017 -0.00018 2.09370 A7 2.08201 0.00001 0.00002 0.00018 0.00016 2.08216 A8 2.09556 0.00000 0.00001 0.00044 0.00029 2.09585 A9 2.10513 -0.00001 0.00004 -0.00062 -0.00039 2.10474 A10 2.09492 0.00002 0.00024 -0.00006 0.00018 2.09510 A11 2.08189 -0.00010 -0.00107 -0.00006 -0.00103 2.08085 A12 2.10564 0.00008 0.00087 0.00014 0.00092 2.10656 A13 2.09876 -0.00003 -0.00020 -0.00007 -0.00025 2.09851 A14 2.09348 0.00000 -0.00019 0.00000 -0.00020 2.09329 A15 2.09094 0.00003 0.00040 0.00006 0.00045 2.09139 A16 2.09251 0.00000 0.00005 0.00004 0.00008 2.09259 A17 2.09564 -0.00002 -0.00006 -0.00022 -0.00027 2.09537 A18 2.09501 0.00002 0.00000 0.00018 0.00019 2.09521 A19 1.96222 -0.00004 -0.00056 -0.00014 -0.00082 1.96140 A20 1.98261 0.00004 -0.00115 0.00022 -0.00064 1.98197 A21 1.91711 0.00000 0.00027 -0.00006 0.00017 1.91728 A22 1.87250 -0.00004 0.00025 -0.00041 -0.00026 1.87224 A23 1.82782 0.00004 0.00078 0.00012 0.00093 1.82875 A24 1.89394 0.00000 0.00059 0.00027 0.00079 1.89473 A25 1.96627 -0.00009 -0.00141 -0.00004 -0.00142 1.96486 A26 1.90020 0.00009 0.00082 0.00005 0.00088 1.90108 A27 1.97714 0.00001 0.00069 -0.00003 0.00062 1.97777 A28 1.91594 -0.00001 -0.00040 0.00001 -0.00040 1.91554 A29 1.90230 0.00002 0.00012 -0.00026 -0.00013 1.90217 A30 1.79385 -0.00002 0.00032 0.00030 0.00061 1.79446 A31 2.08353 -0.00005 0.00112 -0.00074 0.00046 2.08399 A32 1.77544 0.00007 0.00085 -0.00003 0.00111 1.77655 A33 1.80292 -0.00017 -0.00142 0.00027 -0.00119 1.80173 A34 1.91248 -0.00002 0.00011 -0.00044 -0.00041 1.91207 D1 0.00397 0.00000 0.00049 -0.00026 0.00024 0.00421 D2 3.13596 0.00002 0.00081 0.00043 0.00125 3.13721 D3 -3.13575 -0.00001 0.00042 -0.00061 -0.00018 -3.13593 D4 -0.00375 0.00001 0.00074 0.00008 0.00083 -0.00293 D5 0.01385 -0.00002 -0.00219 -0.00046 -0.00265 0.01120 D6 -3.13359 -0.00003 -0.00217 -0.00053 -0.00270 -3.13629 D7 -3.12962 -0.00001 -0.00212 -0.00010 -0.00223 -3.13185 D8 0.00613 -0.00002 -0.00210 -0.00018 -0.00228 0.00385 D9 -0.02081 0.00003 0.00271 0.00074 0.00345 -0.01736 D10 3.08723 0.00004 0.00495 0.00063 0.00559 3.09282 D11 3.13041 0.00001 0.00239 0.00004 0.00244 3.13284 D12 -0.04474 0.00002 0.00463 -0.00006 0.00457 -0.04016 D13 0.02001 -0.00003 -0.00424 -0.00051 -0.00476 0.01526 D14 -3.08073 -0.00005 -0.00575 -0.00079 -0.00653 -3.08726 D15 -3.08784 -0.00005 -0.00650 -0.00043 -0.00692 -3.09476 D16 0.09461 -0.00006 -0.00801 -0.00071 -0.00869 0.08592 D17 0.33992 0.00005 -0.00124 0.00037 -0.00090 0.33902 D18 2.47057 -0.00001 -0.00224 -0.00011 -0.00237 2.46820 D19 -1.68791 0.00002 -0.00205 0.00034 -0.00167 -1.68958 D20 -2.83567 0.00006 0.00103 0.00028 0.00128 -2.83440 D21 -0.70502 0.00001 0.00003 -0.00020 -0.00019 -0.70522 D22 1.41968 0.00003 0.00022 0.00026 0.00050 1.42018 D23 -0.00241 0.00001 0.00258 -0.00019 0.00239 -0.00002 D24 3.14075 0.00003 0.00264 0.00071 0.00335 -3.13908 D25 3.09776 0.00002 0.00404 0.00009 0.00414 3.10190 D26 -0.04226 0.00004 0.00411 0.00099 0.00511 -0.03715 D27 -1.29944 0.00004 0.00666 0.00146 0.00811 -1.29133 D28 0.83016 0.00004 0.00579 0.00148 0.00728 0.83745 D29 2.81423 0.00008 0.00707 0.00186 0.00893 2.82315 D30 1.88326 0.00003 0.00517 0.00118 0.00634 1.88960 D31 -2.27032 0.00002 0.00430 0.00120 0.00552 -2.26480 D32 -0.28625 0.00007 0.00558 0.00158 0.00716 -0.27909 D33 -0.01460 0.00002 0.00065 0.00068 0.00133 -0.01327 D34 3.13284 0.00003 0.00063 0.00075 0.00138 3.13422 D35 3.12543 0.00000 0.00059 -0.00022 0.00037 3.12580 D36 -0.01033 0.00000 0.00057 -0.00015 0.00042 -0.00991 D37 0.40096 0.00008 0.00898 0.00063 0.00967 0.41063 D38 2.38404 0.00002 0.00893 0.00024 0.00922 2.39326 D39 2.58062 0.00002 0.00765 0.00030 0.00798 2.58860 D40 -1.71948 -0.00004 0.00760 -0.00010 0.00753 -1.71195 D41 -1.73659 0.00005 0.00896 0.00036 0.00931 -1.72728 D42 0.24650 -0.00001 0.00891 -0.00003 0.00886 0.25536 D43 -1.11050 0.00006 0.00639 -0.00078 0.00555 -1.10495 D44 1.04933 0.00000 0.00492 -0.00078 0.00410 1.05344 D45 3.07150 0.00001 0.00505 -0.00092 0.00410 3.07560 D46 0.48267 -0.00014 -0.01227 -0.00018 -0.01241 0.47026 D47 -1.41721 0.00003 -0.01110 -0.00032 -0.01144 -1.42865 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.027693 0.001800 NO RMS Displacement 0.006364 0.001200 NO Predicted change in Energy=-4.044628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491185 -0.056016 -0.172181 2 6 0 -0.096704 -0.080918 -0.123168 3 6 0 0.629594 1.114617 0.013067 4 6 0 -0.063917 2.338821 0.078281 5 6 0 -1.463702 2.355498 0.025892 6 6 0 -2.177112 1.161157 -0.091024 7 1 0 2.535722 0.127481 -0.244119 8 1 0 -2.047259 -0.987252 -0.272569 9 1 0 0.428626 -1.032228 -0.182835 10 6 0 2.108551 1.077541 0.126970 11 6 0 0.716056 3.620570 0.152866 12 1 0 -1.998334 3.303580 0.074113 13 1 0 -3.264915 1.177168 -0.124535 14 1 0 1.173604 3.782406 1.147857 15 8 0 1.736787 3.602491 -0.852291 16 16 0 2.950398 2.444230 -0.774276 17 8 0 3.984387 2.880117 0.167624 18 1 0 0.118790 4.514253 -0.119195 19 1 0 2.406393 1.123439 1.198409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395565 0.000000 3 C 2.429487 1.405480 0.000000 4 C 2.799120 2.428332 1.408505 0.000000 5 C 2.419791 2.797682 2.433482 1.400863 0.000000 6 C 1.399498 2.423197 2.809021 2.425108 1.396092 7 H 4.031728 2.643431 2.161922 3.428133 4.586105 8 H 1.089264 2.156022 3.415405 3.888381 3.406406 9 H 2.153782 1.088358 2.165113 3.416834 3.886021 10 C 3.785834 2.503546 1.483799 2.512532 3.795310 11 C 4.300565 3.799710 2.511338 1.502266 2.523465 12 H 3.406575 3.887152 3.420716 2.161654 1.089503 13 H 2.160817 3.408863 3.897441 3.411298 2.157651 14 H 4.855624 4.260805 2.949711 2.181603 3.201602 15 O 4.926158 4.178614 2.857312 2.388590 3.545324 16 S 5.132388 4.010629 2.788173 3.134336 4.486916 17 O 6.222398 5.050504 3.794142 4.085309 5.475124 18 H 4.845842 4.600223 3.440340 2.192004 2.680588 19 H 4.296597 3.076124 2.135914 2.972251 4.227339 6 7 8 9 10 6 C 0.000000 7 H 4.827291 0.000000 8 H 2.159973 4.716690 0.000000 9 H 3.407234 2.405938 2.477919 0.000000 10 C 4.292018 1.105801 4.657656 2.714637 0.000000 11 C 3.805078 3.958592 5.389707 4.673740 2.899433 12 H 2.156202 5.544957 4.305093 4.975480 4.671675 13 H 1.088437 5.896061 2.487834 4.304309 5.380271 14 H 4.430922 4.141430 5.928003 5.050390 3.038525 15 O 4.675280 3.617162 5.976690 4.862106 2.733593 16 S 5.329584 2.412540 6.083039 4.335309 1.840867 17 O 6.402015 3.137701 7.178515 5.298368 2.601864 18 H 4.063891 5.010084 5.914546 5.555493 3.978786 19 H 4.761573 1.757711 5.143327 3.235166 1.113013 11 12 13 14 15 11 C 0.000000 12 H 2.733972 0.000000 13 H 4.679241 2.483005 0.000000 14 H 1.107044 3.382809 5.301575 0.000000 15 O 1.432676 3.859884 5.606143 2.085699 0.000000 16 S 2.689916 5.093937 6.376341 2.939780 1.679436 17 O 3.351190 5.998418 7.452367 3.110544 2.571723 18 H 1.108789 2.446489 4.752433 1.803789 1.996661 19 H 3.191561 5.041694 5.823813 2.931284 3.286250 16 17 18 19 16 S 0.000000 17 O 1.465028 0.000000 18 H 3.568211 4.206603 0.000000 19 H 2.435553 2.576528 4.297305 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 2.998296 -0.930928 0.161306 2 6 0 1.725010 -1.489544 0.041755 3 6 0 0.605112 -0.665061 -0.161791 4 6 0 0.779154 0.731325 -0.222617 5 6 0 2.060288 1.284396 -0.099216 6 6 0 3.168947 0.455994 0.084354 7 1 0 -0.788644 -2.307411 0.022702 8 1 0 3.862036 -1.576871 0.313642 9 1 0 1.601779 -2.569403 0.098692 10 6 0 -0.737694 -1.267606 -0.350133 11 6 0 -0.426772 1.615042 -0.369551 12 1 0 2.192680 2.364891 -0.144167 13 1 0 4.163785 0.888586 0.172985 14 1 0 -0.853942 1.584924 -1.390417 15 8 0 -1.418133 1.210327 0.582273 16 16 0 -2.088780 -0.325428 0.471851 17 8 0 -3.155414 -0.323631 -0.532438 18 1 0 -0.234032 2.670601 -0.090158 19 1 0 -0.968852 -1.343749 -1.436211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252908 0.6885691 0.5673133 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1040430947 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 -0.000075 0.000055 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789673484587E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000009323 -0.000012272 -0.000003116 2 6 -0.000025307 0.000006441 -0.000006709 3 6 0.000043380 -0.000064171 -0.000011410 4 6 0.000014693 -0.000003574 0.000006436 5 6 0.000004588 0.000000106 -0.000031319 6 6 0.000000788 0.000016067 0.000012886 7 1 0.000044103 -0.000032691 -0.000013772 8 1 -0.000004192 0.000004551 0.000005632 9 1 0.000006618 -0.000004757 0.000006867 10 6 -0.000223465 0.000012062 0.000119404 11 6 -0.000014646 0.000002607 0.000008524 12 1 0.000000100 -0.000002382 0.000007115 13 1 0.000001122 -0.000005375 -0.000004937 14 1 0.000012295 -0.000011369 -0.000004884 15 8 0.000145583 -0.000059927 -0.000002377 16 16 -0.000019254 0.000172876 -0.000092255 17 8 -0.000008339 0.000021458 -0.000020369 18 1 -0.000011434 -0.000000686 0.000013796 19 1 0.000024042 -0.000038962 0.000010488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223465 RMS 0.000050309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166673 RMS 0.000027024 Search for a local minimum. Step number 30 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 21 22 23 24 25 26 27 28 29 30 DE= -5.00D-06 DEPred=-4.04D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 3.4056D+00 1.1671D-01 Trust test= 1.24D+00 RLast= 3.89D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00590 0.00797 0.01863 0.01966 Eigenvalues --- 0.02017 0.02124 0.02152 0.02180 0.02202 Eigenvalues --- 0.02306 0.04110 0.05363 0.06974 0.07695 Eigenvalues --- 0.07844 0.10487 0.11827 0.12008 0.12443 Eigenvalues --- 0.13432 0.15135 0.15993 0.16000 0.16045 Eigenvalues --- 0.16988 0.21558 0.22001 0.22646 0.23218 Eigenvalues --- 0.24510 0.31826 0.33660 0.33670 0.33725 Eigenvalues --- 0.33855 0.35096 0.37037 0.37156 0.37319 Eigenvalues --- 0.39725 0.40434 0.40908 0.41871 0.44751 Eigenvalues --- 0.45439 0.48456 0.50838 0.52417 0.63576 Eigenvalues --- 0.74254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.23809419D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21669 -0.22317 0.00287 0.22311 -0.21950 Iteration 1 RMS(Cart)= 0.00338992 RMS(Int)= 0.00003442 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00003372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00001 0.00003 0.00001 0.00004 2.63728 R2 2.64467 0.00001 0.00000 0.00002 0.00004 2.64470 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65597 0.00000 -0.00013 0.00003 -0.00011 2.65586 R5 2.05670 0.00001 0.00000 0.00001 0.00001 2.05671 R6 2.66169 0.00000 0.00007 0.00002 0.00007 2.66176 R7 2.80397 -0.00006 -0.00013 -0.00013 -0.00027 2.80370 R8 2.64725 0.00000 -0.00005 -0.00006 -0.00011 2.64714 R9 2.83887 0.00002 -0.00002 0.00005 0.00005 2.83892 R10 2.63823 0.00000 0.00004 0.00000 0.00005 2.63828 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08966 0.00005 -0.00001 0.00007 0.00006 2.08972 R14 3.47873 0.00017 0.00014 0.00032 0.00043 3.47917 R15 2.10329 0.00001 0.00002 -0.00003 -0.00001 2.10328 R16 2.09201 0.00000 -0.00002 -0.00001 -0.00003 2.09198 R17 2.70736 0.00004 -0.00006 0.00013 0.00010 2.70746 R18 2.09531 0.00000 0.00005 -0.00006 0.00000 2.09531 R19 3.17367 -0.00015 0.00016 -0.00030 -0.00014 3.17354 R20 2.76850 -0.00001 0.00006 -0.00012 -0.00005 2.76845 A1 2.09812 0.00000 0.00004 0.00000 0.00004 2.09816 A2 2.09219 0.00001 0.00002 0.00001 0.00002 2.09221 A3 2.09287 0.00000 -0.00006 0.00000 -0.00006 2.09281 A4 2.09970 -0.00001 -0.00014 -0.00003 -0.00018 2.09951 A5 2.08976 0.00001 0.00012 0.00000 0.00013 2.08989 A6 2.09370 0.00000 0.00002 0.00002 0.00005 2.09375 A7 2.08216 0.00001 0.00014 0.00001 0.00017 2.08234 A8 2.09585 0.00004 0.00069 0.00019 0.00096 2.09681 A9 2.10474 -0.00005 -0.00083 -0.00020 -0.00114 2.10360 A10 2.09510 -0.00001 -0.00001 0.00002 0.00001 2.09511 A11 2.08085 0.00002 -0.00041 -0.00009 -0.00056 2.08029 A12 2.10656 -0.00001 0.00042 0.00007 0.00054 2.10710 A13 2.09851 0.00000 -0.00010 -0.00002 -0.00013 2.09838 A14 2.09329 0.00000 0.00005 0.00001 0.00007 2.09336 A15 2.09139 0.00000 0.00005 0.00000 0.00006 2.09144 A16 2.09259 0.00000 0.00007 0.00002 0.00009 2.09268 A17 2.09537 -0.00001 -0.00007 -0.00001 -0.00008 2.09529 A18 2.09521 0.00000 0.00000 -0.00001 -0.00001 2.09520 A19 1.96140 0.00001 0.00043 0.00009 0.00057 1.96197 A20 1.98197 0.00001 -0.00093 -0.00004 -0.00112 1.98085 A21 1.91728 0.00001 0.00016 0.00029 0.00048 1.91776 A22 1.87224 -0.00002 0.00027 -0.00028 0.00005 1.87229 A23 1.82875 -0.00002 -0.00008 -0.00023 -0.00032 1.82843 A24 1.89473 0.00001 0.00022 0.00015 0.00039 1.89512 A25 1.96486 0.00000 0.00003 -0.00003 -0.00001 1.96484 A26 1.90108 0.00002 -0.00001 -0.00015 -0.00019 1.90089 A27 1.97777 -0.00001 0.00003 0.00004 0.00009 1.97786 A28 1.91554 0.00000 -0.00002 -0.00007 -0.00008 1.91546 A29 1.90217 0.00001 -0.00006 0.00009 0.00003 1.90220 A30 1.79446 0.00000 0.00003 0.00013 0.00017 1.79463 A31 2.08399 -0.00001 0.00048 -0.00008 0.00031 2.08430 A32 1.77655 0.00000 -0.00008 -0.00011 -0.00038 1.77616 A33 1.80173 0.00003 0.00001 -0.00014 -0.00009 1.80164 A34 1.91207 -0.00003 0.00008 0.00007 0.00019 1.91226 D1 0.00421 0.00000 -0.00004 0.00021 0.00017 0.00438 D2 3.13721 -0.00001 0.00009 -0.00022 -0.00013 3.13708 D3 -3.13593 0.00001 -0.00012 0.00038 0.00026 -3.13567 D4 -0.00293 0.00000 0.00002 -0.00005 -0.00004 -0.00296 D5 0.01120 0.00000 -0.00006 -0.00006 -0.00011 0.01108 D6 -3.13629 0.00000 -0.00008 -0.00007 -0.00015 -3.13644 D7 -3.13185 0.00000 0.00002 -0.00023 -0.00021 -3.13206 D8 0.00385 0.00000 -0.00001 -0.00024 -0.00025 0.00360 D9 -0.01736 0.00000 0.00010 -0.00002 0.00007 -0.01728 D10 3.09282 -0.00001 0.00018 -0.00006 0.00012 3.09294 D11 3.13284 0.00001 -0.00004 0.00041 0.00037 3.13322 D12 -0.04016 0.00000 0.00004 0.00037 0.00042 -0.03975 D13 0.01526 0.00000 -0.00006 -0.00032 -0.00037 0.01489 D14 -3.08726 0.00000 0.00008 -0.00028 -0.00019 -3.08745 D15 -3.09476 0.00001 -0.00017 -0.00028 -0.00045 -3.09521 D16 0.08592 0.00001 -0.00003 -0.00024 -0.00027 0.08564 D17 0.33902 0.00001 -0.00478 -0.00001 -0.00477 0.33425 D18 2.46820 0.00000 -0.00479 -0.00034 -0.00511 2.46309 D19 -1.68958 0.00002 -0.00504 0.00003 -0.00502 -1.69461 D20 -2.83440 0.00001 -0.00468 -0.00005 -0.00471 -2.83910 D21 -0.70522 -0.00001 -0.00469 -0.00038 -0.00504 -0.71026 D22 1.42018 0.00002 -0.00494 -0.00001 -0.00495 1.41523 D23 -0.00002 0.00000 -0.00004 0.00047 0.00043 0.00041 D24 -3.13908 0.00000 0.00015 -0.00013 0.00002 -3.13906 D25 3.10190 0.00000 -0.00020 0.00043 0.00022 3.10213 D26 -0.03715 0.00000 -0.00001 -0.00017 -0.00018 -0.03734 D27 -1.29133 0.00001 0.00201 0.00083 0.00284 -1.28850 D28 0.83745 0.00002 0.00200 0.00061 0.00259 0.84004 D29 2.82315 0.00002 0.00204 0.00070 0.00274 2.82589 D30 1.88960 0.00001 0.00216 0.00087 0.00303 1.89263 D31 -2.26480 0.00002 0.00215 0.00065 0.00279 -2.26201 D32 -0.27909 0.00002 0.00219 0.00074 0.00293 -0.27617 D33 -0.01327 0.00000 0.00010 -0.00028 -0.00019 -0.01345 D34 3.13422 0.00000 0.00013 -0.00027 -0.00015 3.13407 D35 3.12580 0.00000 -0.00009 0.00031 0.00022 3.12602 D36 -0.00991 0.00000 -0.00006 0.00033 0.00026 -0.00964 D37 0.41063 0.00003 0.00685 0.00058 0.00742 0.41804 D38 2.39326 0.00001 0.00691 0.00057 0.00746 2.40072 D39 2.58860 0.00003 0.00697 0.00046 0.00743 2.59603 D40 -1.71195 0.00000 0.00703 0.00046 0.00747 -1.70448 D41 -1.72728 0.00000 0.00712 0.00013 0.00727 -1.72001 D42 0.25536 -0.00003 0.00718 0.00012 0.00731 0.26266 D43 -1.10495 -0.00001 0.00173 -0.00034 0.00143 -1.10352 D44 1.05344 0.00000 0.00175 -0.00052 0.00124 1.05468 D45 3.07560 0.00000 0.00169 -0.00038 0.00133 3.07692 D46 0.47026 -0.00001 -0.00562 -0.00021 -0.00585 0.46441 D47 -1.42865 -0.00003 -0.00563 -0.00003 -0.00564 -1.43429 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.019450 0.001800 NO RMS Displacement 0.003391 0.001200 NO Predicted change in Energy=-2.783883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491221 -0.056145 -0.173606 2 6 0 -0.096763 -0.081134 -0.123317 3 6 0 0.629213 1.114398 0.014074 4 6 0 -0.064336 2.338627 0.079239 5 6 0 -1.463998 2.355416 0.025208 6 6 0 -2.177216 1.161035 -0.092790 7 1 0 2.536717 0.127739 -0.237180 8 1 0 -2.047274 -0.987323 -0.274639 9 1 0 0.428692 -1.032405 -0.182597 10 6 0 2.107962 1.078916 0.129287 11 6 0 0.716345 3.619891 0.155303 12 1 0 -1.998698 3.303454 0.073367 13 1 0 -3.264985 1.176990 -0.127452 14 1 0 1.175370 3.779494 1.149958 15 8 0 1.735800 3.602995 -0.851243 16 16 0 2.947819 2.442834 -0.778458 17 8 0 3.987697 2.877778 0.157332 18 1 0 0.119211 4.514440 -0.114186 19 1 0 2.405446 1.129957 1.200585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395588 0.000000 3 C 2.429328 1.405423 0.000000 4 C 2.799082 2.428440 1.408543 0.000000 5 C 2.419895 2.797885 2.433471 1.400805 0.000000 6 C 1.399517 2.423262 2.808850 2.424990 1.396119 7 H 4.032634 2.644203 2.162219 3.428356 4.586623 8 H 1.089264 2.156055 3.415285 3.888344 3.406468 9 H 2.153887 1.088363 2.165098 3.416941 3.886231 10 C 3.786057 2.504064 1.483655 2.511624 3.794625 11 C 4.300555 3.799521 2.510983 1.502294 2.523830 12 H 3.406675 3.887348 3.420731 2.161639 1.089496 13 H 2.160785 3.408889 3.897272 3.411199 2.157672 14 H 4.855374 4.259578 2.948094 2.181607 3.203018 15 O 4.925663 4.178632 2.857695 2.388496 3.544478 16 S 5.129894 4.008629 2.787253 3.133621 4.485270 17 O 6.223822 5.051409 3.795977 4.088491 5.478257 18 H 4.846366 4.600655 3.440471 2.192092 2.680926 19 H 4.298750 3.079044 2.136131 2.969532 4.225619 6 7 8 9 10 6 C 0.000000 7 H 4.828013 0.000000 8 H 2.159953 4.717811 0.000000 9 H 3.407345 2.406798 2.478087 0.000000 10 C 4.291714 1.105833 4.658164 2.715676 0.000000 11 C 3.805288 3.957641 5.389700 4.673412 2.897211 12 H 2.156255 5.545412 4.305141 4.975683 4.670798 13 H 1.088439 5.896839 2.487717 4.304384 5.379972 14 H 4.431770 4.136754 5.927686 5.048525 3.033912 15 O 4.674410 3.618832 5.976215 4.862360 2.733298 16 S 5.327206 2.412810 6.080359 4.333398 1.841096 17 O 6.404367 3.134278 7.179588 5.298263 2.601940 18 H 4.064401 5.010250 5.915133 5.555893 3.977089 19 H 4.761782 1.757510 5.146443 3.239839 1.113005 11 12 13 14 15 11 C 0.000000 12 H 2.734649 0.000000 13 H 4.679606 2.483075 0.000000 14 H 1.107030 3.385317 5.302977 0.000000 15 O 1.432728 3.858900 5.605107 2.085675 0.000000 16 S 2.690139 5.092574 6.373783 2.940582 1.679363 17 O 3.354472 6.002098 7.454877 3.115699 2.571810 18 H 1.108788 2.446876 4.753055 1.803795 1.996834 19 H 3.185192 5.038968 5.824061 2.921592 3.282429 16 17 18 19 16 S 0.000000 17 O 1.465000 0.000000 18 H 3.568449 4.209224 0.000000 19 H 2.436068 2.578134 4.290713 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 2.997520 -0.931752 0.162938 2 6 0 1.724283 -1.490009 0.040954 3 6 0 0.605126 -0.664977 -0.164042 4 6 0 0.779636 0.731429 -0.223946 5 6 0 2.060594 1.284125 -0.097748 6 6 0 3.168665 0.455195 0.087196 7 1 0 -0.790339 -2.307130 0.012614 8 1 0 3.860892 -1.577980 0.316150 9 1 0 1.600592 -2.569877 0.096829 10 6 0 -0.738070 -1.265484 -0.354955 11 6 0 -0.426317 1.614851 -0.372719 12 1 0 2.193406 2.364591 -0.141960 13 1 0 4.163492 0.887390 0.177882 14 1 0 -0.853332 1.582780 -1.393574 15 8 0 -1.417796 1.211496 0.579639 16 16 0 -2.086918 -0.325132 0.473284 17 8 0 -3.158293 -0.325594 -0.525907 18 1 0 -0.233767 2.670943 -0.095222 19 1 0 -0.970162 -1.336086 -1.441201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254856 0.6886245 0.5673642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1047970994 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000067 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789676315075E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000000117 0.000006841 -0.000001182 2 6 -0.000006519 0.000010655 0.000015117 3 6 0.000025486 -0.000043369 0.000010388 4 6 0.000004634 0.000016389 -0.000009146 5 6 -0.000003952 -0.000001919 0.000005822 6 6 0.000005396 -0.000002651 -0.000002740 7 1 0.000016022 -0.000015675 -0.000008407 8 1 -0.000000801 0.000002616 -0.000000256 9 1 0.000001909 0.000002320 -0.000003322 10 6 -0.000121913 -0.000054392 0.000075252 11 6 -0.000032785 0.000004812 0.000000207 12 1 -0.000001346 -0.000000384 -0.000003716 13 1 0.000000664 -0.000001691 -0.000003129 14 1 0.000005730 -0.000004890 -0.000004365 15 8 0.000078700 -0.000012959 -0.000007456 16 16 0.000023929 0.000108750 -0.000019417 17 8 -0.000018129 0.000021286 -0.000032050 18 1 0.000002983 -0.000008715 0.000004577 19 1 0.000019874 -0.000027026 -0.000016176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121913 RMS 0.000030007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125232 RMS 0.000017163 Search for a local minimum. Step number 31 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 21 22 23 24 25 26 27 28 29 30 31 DE= -2.83D-07 DEPred=-2.78D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.45D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00597 0.00715 0.01866 0.01970 Eigenvalues --- 0.02016 0.02128 0.02152 0.02190 0.02235 Eigenvalues --- 0.02308 0.04109 0.05269 0.06924 0.07701 Eigenvalues --- 0.07827 0.10066 0.11800 0.11964 0.12385 Eigenvalues --- 0.13472 0.15250 0.15992 0.16000 0.16038 Eigenvalues --- 0.16987 0.21546 0.21996 0.22573 0.22912 Eigenvalues --- 0.24484 0.30810 0.33653 0.33666 0.33711 Eigenvalues --- 0.33856 0.34974 0.36835 0.37132 0.37333 Eigenvalues --- 0.39736 0.40376 0.41009 0.41449 0.44676 Eigenvalues --- 0.45309 0.47638 0.48473 0.52075 0.63573 Eigenvalues --- 0.69344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.99713397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15522 -0.12014 -0.07183 -0.01938 0.05613 Iteration 1 RMS(Cart)= 0.00136253 RMS(Int)= 0.00001590 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 0.00000 -0.00004 0.00000 -0.00005 2.63723 R2 2.64470 -0.00001 0.00003 -0.00003 0.00000 2.64470 R3 2.05841 0.00000 -0.00001 0.00000 -0.00001 2.05840 R4 2.65586 -0.00001 0.00006 -0.00001 0.00005 2.65591 R5 2.05671 0.00000 0.00002 -0.00001 0.00001 2.05672 R6 2.66176 0.00002 -0.00006 0.00005 -0.00001 2.66175 R7 2.80370 -0.00002 0.00002 -0.00005 -0.00002 2.80368 R8 2.64714 0.00000 0.00007 0.00001 0.00008 2.64721 R9 2.83892 0.00001 0.00001 0.00000 0.00001 2.83893 R10 2.63828 0.00000 -0.00003 -0.00001 -0.00005 2.63823 R11 2.05885 0.00000 0.00001 0.00000 0.00000 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08972 0.00002 0.00016 -0.00001 0.00014 2.08987 R14 3.47917 0.00013 -0.00004 0.00019 0.00016 3.47933 R15 2.10328 -0.00001 0.00005 -0.00007 -0.00002 2.10325 R16 2.09198 0.00000 0.00009 -0.00004 0.00005 2.09203 R17 2.70746 0.00002 0.00000 0.00002 0.00000 2.70747 R18 2.09531 -0.00001 0.00002 -0.00004 -0.00003 2.09528 R19 3.17354 -0.00006 -0.00010 -0.00014 -0.00024 3.17330 R20 2.76845 -0.00003 -0.00003 -0.00002 -0.00005 2.76840 A1 2.09816 0.00000 -0.00002 0.00001 -0.00002 2.09815 A2 2.09221 0.00000 0.00004 0.00000 0.00004 2.09225 A3 2.09281 0.00000 -0.00002 -0.00001 -0.00002 2.09279 A4 2.09951 0.00000 0.00005 0.00002 0.00008 2.09959 A5 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08988 A6 2.09375 0.00000 -0.00006 -0.00001 -0.00007 2.09368 A7 2.08234 0.00000 -0.00003 -0.00002 -0.00006 2.08228 A8 2.09681 0.00001 -0.00021 -0.00002 -0.00026 2.09655 A9 2.10360 -0.00001 0.00024 0.00004 0.00033 2.10393 A10 2.09511 -0.00001 -0.00001 -0.00001 -0.00002 2.09509 A11 2.08029 0.00001 0.00025 0.00008 0.00036 2.08065 A12 2.10710 -0.00001 -0.00023 -0.00007 -0.00033 2.10678 A13 2.09838 0.00000 0.00003 0.00002 0.00005 2.09843 A14 2.09336 0.00000 -0.00001 0.00000 -0.00002 2.09334 A15 2.09144 0.00000 -0.00002 -0.00001 -0.00003 2.09141 A16 2.09268 0.00000 -0.00002 -0.00001 -0.00002 2.09266 A17 2.09529 0.00000 -0.00001 0.00000 -0.00002 2.09527 A18 2.09520 0.00000 0.00003 0.00001 0.00004 2.09524 A19 1.96197 0.00001 -0.00026 0.00007 -0.00021 1.96176 A20 1.98085 -0.00001 0.00050 -0.00003 0.00053 1.98138 A21 1.91776 0.00002 0.00000 0.00013 0.00011 1.91787 A22 1.87229 0.00000 -0.00024 -0.00010 -0.00038 1.87192 A23 1.82843 -0.00001 0.00001 -0.00012 -0.00010 1.82833 A24 1.89512 0.00000 -0.00004 0.00005 0.00000 1.89512 A25 1.96484 0.00000 -0.00015 0.00004 -0.00011 1.96473 A26 1.90089 0.00001 0.00011 0.00012 0.00025 1.90114 A27 1.97786 0.00000 -0.00006 0.00001 -0.00006 1.97779 A28 1.91546 0.00000 0.00000 -0.00011 -0.00012 1.91534 A29 1.90220 0.00000 0.00009 -0.00001 0.00008 1.90227 A30 1.79463 0.00000 0.00003 -0.00005 -0.00002 1.79460 A31 2.08430 0.00000 -0.00035 0.00020 -0.00009 2.08421 A32 1.77616 0.00001 0.00015 0.00007 0.00031 1.77648 A33 1.80164 0.00004 0.00000 0.00017 0.00015 1.80179 A34 1.91226 -0.00002 -0.00013 -0.00002 -0.00016 1.91210 D1 0.00438 0.00000 0.00002 -0.00008 -0.00006 0.00432 D2 3.13708 0.00000 0.00001 0.00014 0.00015 3.13723 D3 -3.13567 0.00000 0.00003 -0.00013 -0.00010 -3.13577 D4 -0.00296 0.00000 0.00002 0.00009 0.00011 -0.00285 D5 0.01108 0.00000 -0.00014 -0.00002 -0.00016 0.01092 D6 -3.13644 0.00000 -0.00015 -0.00003 -0.00018 -3.13662 D7 -3.13206 0.00000 -0.00015 0.00003 -0.00012 -3.13218 D8 0.00360 0.00000 -0.00016 0.00001 -0.00014 0.00346 D9 -0.01728 0.00000 0.00017 0.00008 0.00026 -0.01703 D10 3.09294 0.00000 0.00020 0.00028 0.00048 3.09341 D11 3.13322 0.00000 0.00018 -0.00014 0.00005 3.13326 D12 -0.03975 0.00000 0.00021 0.00006 0.00027 -0.03948 D13 0.01489 0.00000 -0.00024 0.00002 -0.00023 0.01466 D14 -3.08745 0.00001 -0.00044 -0.00005 -0.00050 -3.08794 D15 -3.09521 0.00000 -0.00027 -0.00018 -0.00044 -3.09565 D16 0.08564 0.00000 -0.00046 -0.00025 -0.00071 0.08493 D17 0.33425 0.00001 0.00247 0.00010 0.00256 0.33681 D18 2.46309 0.00001 0.00231 0.00000 0.00230 2.46539 D19 -1.69461 0.00001 0.00261 0.00013 0.00274 -1.69186 D20 -2.83910 0.00001 0.00249 0.00030 0.00278 -2.83633 D21 -0.71026 0.00001 0.00234 0.00019 0.00252 -0.70774 D22 1.41523 0.00001 0.00263 0.00033 0.00296 1.41819 D23 0.00041 0.00000 0.00013 -0.00012 0.00001 0.00042 D24 -3.13906 0.00000 0.00008 0.00006 0.00014 -3.13892 D25 3.10213 -0.00001 0.00034 -0.00005 0.00030 3.10242 D26 -0.03734 0.00000 0.00029 0.00014 0.00043 -0.03691 D27 -1.28850 0.00001 -0.00051 -0.00006 -0.00057 -1.28907 D28 0.84004 0.00001 -0.00053 -0.00010 -0.00062 0.83942 D29 2.82589 0.00000 -0.00046 -0.00008 -0.00053 2.82536 D30 1.89263 0.00001 -0.00071 -0.00013 -0.00085 1.89179 D31 -2.26201 0.00001 -0.00074 -0.00017 -0.00090 -2.26291 D32 -0.27617 0.00001 -0.00066 -0.00015 -0.00081 -0.27698 D33 -0.01345 0.00000 0.00007 0.00012 0.00019 -0.01326 D34 3.13407 0.00000 0.00008 0.00013 0.00021 3.13428 D35 3.12602 0.00000 0.00011 -0.00006 0.00005 3.12607 D36 -0.00964 0.00000 0.00012 -0.00005 0.00008 -0.00957 D37 0.41804 0.00000 -0.00284 0.00021 -0.00263 0.41541 D38 2.40072 -0.00001 -0.00293 0.00027 -0.00265 2.39807 D39 2.59603 0.00000 -0.00303 0.00020 -0.00282 2.59320 D40 -1.70448 0.00000 -0.00311 0.00026 -0.00284 -1.70732 D41 -1.72001 -0.00001 -0.00315 0.00003 -0.00313 -1.72314 D42 0.26266 -0.00002 -0.00323 0.00009 -0.00315 0.25952 D43 -1.10352 0.00000 -0.00053 0.00057 0.00002 -1.10350 D44 1.05468 0.00000 -0.00065 0.00061 -0.00004 1.05464 D45 3.07692 0.00000 -0.00053 0.00053 -0.00001 3.07691 D46 0.46441 0.00000 0.00209 -0.00055 0.00155 0.46596 D47 -1.43429 -0.00004 0.00207 -0.00076 0.00130 -1.43299 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006620 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-6.410796D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491276 -0.056132 -0.172769 2 6 0 -0.096837 -0.081167 -0.122700 3 6 0 0.629333 1.114368 0.013896 4 6 0 -0.064135 2.338653 0.078802 5 6 0 -1.463846 2.355470 0.025022 6 6 0 -2.177174 1.161134 -0.092450 7 1 0 2.536364 0.127861 -0.240683 8 1 0 -2.047427 -0.987304 -0.273279 9 1 0 0.428563 -1.032489 -0.181730 10 6 0 2.108127 1.078412 0.128237 11 6 0 0.716168 3.620162 0.154676 12 1 0 -1.998485 3.303562 0.072845 13 1 0 -3.264941 1.177142 -0.127113 14 1 0 1.174565 3.780265 1.149568 15 8 0 1.736339 3.603337 -0.851150 16 16 0 2.948625 2.443727 -0.776986 17 8 0 3.986628 2.878786 0.160791 18 1 0 0.118888 4.514374 -0.115549 19 1 0 2.406300 1.126793 1.199455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.429382 1.405449 0.000000 4 C 2.799110 2.428415 1.408540 0.000000 5 C 2.419855 2.797809 2.433487 1.400844 0.000000 6 C 1.399516 2.423227 2.808911 2.425038 1.396093 7 H 4.032412 2.644118 2.162122 3.428158 4.586340 8 H 1.089260 2.156052 3.415339 3.888367 3.406419 9 H 2.153864 1.088367 2.165080 3.416903 3.886157 10 C 3.785961 2.503889 1.483644 2.511847 3.794802 11 C 4.300601 3.799704 2.511248 1.502297 2.523632 12 H 3.406631 3.887273 3.420741 2.161664 1.089497 13 H 2.160772 3.408847 3.897332 3.411255 2.157671 14 H 4.855227 4.259787 2.948565 2.181551 3.202477 15 O 4.926400 4.179323 2.858100 2.388712 3.544860 16 S 5.130993 4.009740 2.787796 3.133710 4.485633 17 O 6.223539 5.051373 3.795547 4.087438 5.477222 18 H 4.846177 4.600606 3.440545 2.192038 2.680611 19 H 4.298071 3.077817 2.136192 2.971114 4.226934 6 7 8 9 10 6 C 0.000000 7 H 4.827739 0.000000 8 H 2.159935 4.717604 0.000000 9 H 3.407318 2.406805 2.478093 0.000000 10 C 4.291777 1.105910 4.658007 2.715312 0.000000 11 C 3.805170 3.957978 5.389745 4.673655 2.898058 12 H 2.156212 5.545108 4.305082 4.975611 4.671041 13 H 1.088437 5.896526 2.487676 4.304349 5.380038 14 H 4.431322 4.138520 5.927516 5.048908 3.035566 15 O 4.674993 3.618238 5.977023 4.863053 2.733619 16 S 5.327987 2.412637 6.081630 4.334642 1.841182 17 O 6.403664 3.135608 7.179477 5.298605 2.602147 18 H 4.064068 5.010124 5.914918 5.555894 3.977730 19 H 4.762188 1.757492 5.145292 3.237532 1.112994 11 12 13 14 15 11 C 0.000000 12 H 2.734277 0.000000 13 H 4.679421 2.483054 0.000000 14 H 1.107055 3.384497 5.302393 0.000000 15 O 1.432730 3.859085 5.605662 2.085609 0.000000 16 S 2.689955 5.092683 6.374557 2.940278 1.679236 17 O 3.353443 6.000811 7.454108 3.114168 2.571536 18 H 1.108773 2.446390 4.752636 1.803854 1.996808 19 H 3.188260 5.040804 5.824542 2.925846 3.284372 16 17 18 19 16 S 0.000000 17 O 1.464975 0.000000 18 H 3.568261 4.208434 0.000000 19 H 2.436135 2.577933 4.293855 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 2.998013 -0.931265 0.162194 2 6 0 1.724880 -1.489847 0.040899 3 6 0 0.605286 -0.665168 -0.163304 4 6 0 0.779394 0.731277 -0.223418 5 6 0 2.060321 1.284308 -0.097936 6 6 0 3.168714 0.455737 0.086480 7 1 0 -0.789623 -2.307210 0.017517 8 1 0 3.861667 -1.577234 0.314882 9 1 0 1.601503 -2.569748 0.096885 10 6 0 -0.737745 -1.266450 -0.352840 11 6 0 -0.426525 1.614785 -0.371974 12 1 0 2.192811 2.364815 -0.142176 13 1 0 4.163454 0.888205 0.176802 14 1 0 -0.853370 1.583022 -1.392937 15 8 0 -1.418347 1.211311 0.579979 16 16 0 -2.087568 -0.325081 0.472843 17 8 0 -3.157376 -0.325239 -0.527988 18 1 0 -0.233899 2.670747 -0.094092 19 1 0 -0.969697 -1.340149 -1.438898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254257 0.6885759 0.5673080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009408385 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000028 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677671322E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000003049 0.000001108 0.000001405 2 6 0.000003821 0.000006057 -0.000002012 3 6 0.000015764 0.000000835 -0.000002567 4 6 -0.000001230 0.000008641 -0.000003992 5 6 0.000008594 0.000000683 -0.000004048 6 6 -0.000001237 -0.000003728 -0.000000802 7 1 0.000002930 0.000001534 0.000001314 8 1 0.000000230 -0.000001132 -0.000000099 9 1 -0.000000430 -0.000000217 0.000001270 10 6 -0.000066304 -0.000056757 0.000057595 11 6 -0.000011526 -0.000012700 0.000011259 12 1 -0.000000173 0.000000713 0.000000456 13 1 -0.000000877 0.000000309 0.000000850 14 1 -0.000000268 -0.000001346 -0.000007016 15 8 0.000033006 -0.000016893 -0.000008395 16 16 0.000010559 0.000069057 -0.000032306 17 8 0.000001874 0.000012537 -0.000005970 18 1 0.000001371 -0.000000312 0.000006205 19 1 0.000006947 -0.000008389 -0.000013149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069057 RMS 0.000018659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078113 RMS 0.000009690 Search for a local minimum. Step number 32 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 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.36D-07 DEPred=-6.41D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.01D-02 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00622 0.00728 0.01857 0.01973 Eigenvalues --- 0.02015 0.02131 0.02155 0.02189 0.02255 Eigenvalues --- 0.02309 0.04124 0.04961 0.06888 0.07710 Eigenvalues --- 0.07758 0.09348 0.11594 0.11806 0.12429 Eigenvalues --- 0.13556 0.15388 0.15945 0.15999 0.16026 Eigenvalues --- 0.16605 0.21142 0.21995 0.22556 0.22743 Eigenvalues --- 0.24144 0.27349 0.33496 0.33665 0.33690 Eigenvalues --- 0.33853 0.34228 0.35972 0.36987 0.37143 Eigenvalues --- 0.37931 0.39927 0.40606 0.41087 0.42563 Eigenvalues --- 0.44707 0.45556 0.48473 0.51953 0.63494 Eigenvalues --- 0.69265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.98077039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35111 -0.08288 -0.27983 -0.00599 0.01758 Iteration 1 RMS(Cart)= 0.00029288 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00000 0.00000 0.00001 0.00001 2.63724 R2 2.64470 0.00000 0.00000 -0.00001 0.00000 2.64470 R3 2.05840 0.00000 -0.00001 0.00001 0.00000 2.05840 R4 2.65591 0.00000 -0.00002 -0.00001 -0.00002 2.65589 R5 2.05672 0.00000 0.00001 -0.00001 0.00000 2.05672 R6 2.66175 0.00000 0.00002 0.00000 0.00002 2.66178 R7 2.80368 -0.00002 -0.00009 0.00000 -0.00009 2.80359 R8 2.64721 -0.00001 0.00000 -0.00001 -0.00002 2.64720 R9 2.83893 -0.00001 0.00001 -0.00004 -0.00003 2.83890 R10 2.63823 0.00000 0.00000 0.00001 0.00001 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08987 0.00000 0.00008 -0.00004 0.00004 2.08990 R14 3.47933 0.00008 0.00024 0.00010 0.00034 3.47967 R15 2.10325 -0.00001 0.00000 -0.00006 -0.00006 2.10320 R16 2.09203 -0.00001 0.00000 -0.00002 -0.00002 2.09201 R17 2.70747 0.00001 0.00005 0.00002 0.00007 2.70754 R18 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09526 R19 3.17330 -0.00003 -0.00014 -0.00001 -0.00015 3.17314 R20 2.76840 0.00000 -0.00005 0.00002 -0.00003 2.76837 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09225 0.00000 0.00002 -0.00001 0.00000 2.09225 A3 2.09279 0.00000 -0.00002 0.00001 0.00000 2.09278 A4 2.09959 0.00000 -0.00001 0.00001 0.00000 2.09959 A5 2.08988 0.00000 0.00002 -0.00002 0.00001 2.08989 A6 2.09368 0.00000 -0.00001 0.00000 -0.00001 2.09367 A7 2.08228 0.00000 0.00002 -0.00002 0.00000 2.08227 A8 2.09655 0.00000 0.00014 -0.00005 0.00010 2.09665 A9 2.10393 0.00000 -0.00016 0.00007 -0.00009 2.10384 A10 2.09509 0.00000 -0.00001 0.00002 0.00001 2.09510 A11 2.08065 0.00000 0.00003 -0.00007 -0.00004 2.08061 A12 2.10678 0.00000 -0.00002 0.00005 0.00003 2.10681 A13 2.09843 0.00000 -0.00001 0.00000 -0.00001 2.09843 A14 2.09334 0.00000 0.00002 -0.00001 0.00001 2.09335 A15 2.09141 0.00000 -0.00001 0.00001 0.00000 2.09141 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09527 0.00000 -0.00002 0.00001 -0.00001 2.09527 A18 2.09524 0.00000 0.00001 0.00000 0.00001 2.09524 A19 1.96176 0.00001 0.00008 0.00000 0.00008 1.96184 A20 1.98138 -0.00001 -0.00005 -0.00006 -0.00011 1.98128 A21 1.91787 0.00001 0.00016 0.00007 0.00023 1.91810 A22 1.87192 0.00000 -0.00013 0.00001 -0.00013 1.87179 A23 1.82833 -0.00001 -0.00015 0.00001 -0.00014 1.82819 A24 1.89512 0.00000 0.00007 -0.00003 0.00005 1.89517 A25 1.96473 0.00000 -0.00001 0.00002 0.00001 1.96474 A26 1.90114 0.00000 0.00001 -0.00009 -0.00007 1.90107 A27 1.97779 0.00000 -0.00003 0.00006 0.00004 1.97783 A28 1.91534 0.00000 -0.00005 0.00001 -0.00003 1.91531 A29 1.90227 0.00000 0.00005 -0.00004 0.00001 1.90228 A30 1.79460 0.00000 0.00002 0.00003 0.00005 1.79466 A31 2.08421 0.00000 -0.00001 -0.00005 -0.00006 2.08414 A32 1.77648 0.00000 -0.00001 -0.00002 -0.00003 1.77645 A33 1.80179 0.00002 0.00006 0.00003 0.00009 1.80188 A34 1.91210 -0.00001 -0.00001 -0.00002 -0.00003 1.91207 D1 0.00432 0.00000 0.00000 0.00003 0.00004 0.00435 D2 3.13723 0.00000 0.00000 0.00002 0.00002 3.13725 D3 -3.13577 0.00000 0.00001 0.00001 0.00002 -3.13575 D4 -0.00285 0.00000 0.00001 -0.00001 0.00000 -0.00285 D5 0.01092 0.00000 -0.00002 -0.00004 -0.00006 0.01086 D6 -3.13662 0.00000 -0.00005 0.00000 -0.00005 -3.13667 D7 -3.13218 0.00000 -0.00003 -0.00001 -0.00004 -3.13222 D8 0.00346 0.00000 -0.00005 0.00002 -0.00003 0.00343 D9 -0.01703 0.00000 0.00003 0.00000 0.00003 -0.01699 D10 3.09341 0.00000 0.00005 0.00008 0.00013 3.09354 D11 3.13326 0.00000 0.00003 0.00002 0.00005 3.13332 D12 -0.03948 0.00000 0.00005 0.00009 0.00015 -0.03934 D13 0.01466 0.00000 -0.00005 -0.00003 -0.00008 0.01457 D14 -3.08794 0.00000 -0.00005 -0.00007 -0.00011 -3.08806 D15 -3.09565 0.00000 -0.00007 -0.00011 -0.00018 -3.09583 D16 0.08493 0.00000 -0.00007 -0.00014 -0.00021 0.08472 D17 0.33681 0.00000 -0.00015 0.00003 -0.00012 0.33669 D18 2.46539 0.00000 -0.00029 -0.00001 -0.00030 2.46509 D19 -1.69186 0.00000 -0.00011 -0.00003 -0.00014 -1.69200 D20 -2.83633 0.00000 -0.00012 0.00011 -0.00002 -2.83635 D21 -0.70774 0.00000 -0.00027 0.00007 -0.00021 -0.70795 D22 1.41819 0.00000 -0.00009 0.00004 -0.00005 1.41814 D23 0.00042 0.00000 0.00003 0.00003 0.00006 0.00048 D24 -3.13892 0.00000 -0.00002 0.00005 0.00003 -3.13889 D25 3.10242 0.00000 0.00003 0.00006 0.00009 3.10251 D26 -0.03691 0.00000 -0.00002 0.00008 0.00006 -0.03685 D27 -1.28907 0.00000 0.00027 0.00027 0.00054 -1.28853 D28 0.83942 0.00001 0.00021 0.00024 0.00045 0.83987 D29 2.82536 0.00001 0.00023 0.00026 0.00049 2.82585 D30 1.89179 0.00000 0.00027 0.00024 0.00051 1.89230 D31 -2.26291 0.00001 0.00021 0.00021 0.00042 -2.26249 D32 -0.27698 0.00000 0.00023 0.00023 0.00046 -0.27652 D33 -0.01326 0.00000 0.00001 0.00000 0.00001 -0.01325 D34 3.13428 0.00000 0.00003 -0.00003 0.00000 3.13428 D35 3.12607 0.00000 0.00006 -0.00001 0.00005 3.12612 D36 -0.00957 0.00000 0.00008 -0.00005 0.00003 -0.00954 D37 0.41541 0.00000 0.00050 -0.00009 0.00041 0.41582 D38 2.39807 0.00000 0.00051 -0.00011 0.00040 2.39847 D39 2.59320 0.00000 0.00048 -0.00013 0.00035 2.59355 D40 -1.70732 0.00000 0.00049 -0.00015 0.00034 -1.70699 D41 -1.72314 0.00000 0.00027 -0.00012 0.00015 -1.72299 D42 0.25952 -0.00001 0.00028 -0.00014 0.00014 0.25966 D43 -1.10350 -0.00001 0.00013 -0.00027 -0.00014 -1.10364 D44 1.05464 0.00000 0.00010 -0.00030 -0.00020 1.05444 D45 3.07691 0.00000 0.00014 -0.00032 -0.00018 3.07673 D46 0.46596 0.00000 -0.00042 0.00017 -0.00025 0.46571 D47 -1.43299 -0.00002 -0.00048 0.00015 -0.00033 -1.43332 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.865839D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8412 -DE/DX = 0.0001 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8771 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7414 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3056 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1237 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5464 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0396 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2126 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7095 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2314 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9395 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.829 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9006 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0503 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0483 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4006 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5247 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8858 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.253 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7554 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5824 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5708 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9273 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3193 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.741 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9923 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8232 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4162 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7846 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.235 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.555 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2473 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7501 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6663 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1635 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6258 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7153 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4607 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1982 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9756 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2396 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5227 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2622 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8397 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9262 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3677 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8664 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2977 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2567 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9365 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5095 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5506 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2563 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0238 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8468 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7558 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1148 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8581 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.0952 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.8809 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.3914 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6553 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8696 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.76 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5811 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1107 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5482 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8012 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.3992 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.5796 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.8224 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7287 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8693 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2261 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.4265 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2939 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6976 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.1043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491276 -0.056132 -0.172769 2 6 0 -0.096837 -0.081167 -0.122700 3 6 0 0.629333 1.114368 0.013896 4 6 0 -0.064135 2.338653 0.078802 5 6 0 -1.463846 2.355470 0.025022 6 6 0 -2.177174 1.161134 -0.092450 7 1 0 2.536364 0.127861 -0.240683 8 1 0 -2.047427 -0.987304 -0.273279 9 1 0 0.428563 -1.032489 -0.181730 10 6 0 2.108127 1.078412 0.128237 11 6 0 0.716168 3.620162 0.154676 12 1 0 -1.998485 3.303562 0.072845 13 1 0 -3.264941 1.177142 -0.127113 14 1 0 1.174565 3.780265 1.149568 15 8 0 1.736339 3.603337 -0.851150 16 16 0 2.948625 2.443727 -0.776986 17 8 0 3.986628 2.878786 0.160791 18 1 0 0.118888 4.514374 -0.115549 19 1 0 2.406300 1.126793 1.199455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.429382 1.405449 0.000000 4 C 2.799110 2.428415 1.408540 0.000000 5 C 2.419855 2.797809 2.433487 1.400844 0.000000 6 C 1.399516 2.423227 2.808911 2.425038 1.396093 7 H 4.032412 2.644118 2.162122 3.428158 4.586340 8 H 1.089260 2.156052 3.415339 3.888367 3.406419 9 H 2.153864 1.088367 2.165080 3.416903 3.886157 10 C 3.785961 2.503889 1.483644 2.511847 3.794802 11 C 4.300601 3.799704 2.511248 1.502297 2.523632 12 H 3.406631 3.887273 3.420741 2.161664 1.089497 13 H 2.160772 3.408847 3.897332 3.411255 2.157671 14 H 4.855227 4.259787 2.948565 2.181551 3.202477 15 O 4.926400 4.179323 2.858100 2.388712 3.544860 16 S 5.130993 4.009740 2.787796 3.133710 4.485633 17 O 6.223539 5.051373 3.795547 4.087438 5.477222 18 H 4.846177 4.600606 3.440545 2.192038 2.680611 19 H 4.298071 3.077817 2.136192 2.971114 4.226934 6 7 8 9 10 6 C 0.000000 7 H 4.827739 0.000000 8 H 2.159935 4.717604 0.000000 9 H 3.407318 2.406805 2.478093 0.000000 10 C 4.291777 1.105910 4.658007 2.715312 0.000000 11 C 3.805170 3.957978 5.389745 4.673655 2.898058 12 H 2.156212 5.545108 4.305082 4.975611 4.671041 13 H 1.088437 5.896526 2.487676 4.304349 5.380038 14 H 4.431322 4.138520 5.927516 5.048908 3.035566 15 O 4.674993 3.618238 5.977023 4.863053 2.733619 16 S 5.327987 2.412637 6.081630 4.334642 1.841182 17 O 6.403664 3.135608 7.179477 5.298605 2.602147 18 H 4.064068 5.010124 5.914918 5.555894 3.977730 19 H 4.762188 1.757492 5.145292 3.237532 1.112994 11 12 13 14 15 11 C 0.000000 12 H 2.734277 0.000000 13 H 4.679421 2.483054 0.000000 14 H 1.107055 3.384497 5.302393 0.000000 15 O 1.432730 3.859085 5.605662 2.085609 0.000000 16 S 2.689955 5.092683 6.374557 2.940278 1.679236 17 O 3.353443 6.000811 7.454108 3.114168 2.571536 18 H 1.108773 2.446390 4.752636 1.803854 1.996808 19 H 3.188260 5.040804 5.824542 2.925846 3.284372 16 17 18 19 16 S 0.000000 17 O 1.464975 0.000000 18 H 3.568261 4.208434 0.000000 19 H 2.436135 2.577933 4.293855 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 2.998013 -0.931265 0.162194 2 6 0 1.724880 -1.489847 0.040899 3 6 0 0.605286 -0.665168 -0.163304 4 6 0 0.779394 0.731277 -0.223418 5 6 0 2.060321 1.284308 -0.097936 6 6 0 3.168714 0.455737 0.086480 7 1 0 -0.789623 -2.307210 0.017517 8 1 0 3.861667 -1.577234 0.314882 9 1 0 1.601503 -2.569748 0.096885 10 6 0 -0.737745 -1.266450 -0.352840 11 6 0 -0.426525 1.614785 -0.371974 12 1 0 2.192811 2.364815 -0.142176 13 1 0 4.163454 0.888205 0.176802 14 1 0 -0.853370 1.583022 -1.392937 15 8 0 -1.418347 1.211311 0.579979 16 16 0 -2.087568 -0.325081 0.472843 17 8 0 -3.157376 -0.325239 -0.527988 18 1 0 -0.233899 2.670747 -0.094092 19 1 0 -0.969697 -1.340149 -1.438898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254257 0.6885759 0.5673080 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03008 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20972 0.21366 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166719 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.811335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.612012 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020723 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861597 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558826 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845415 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790801 Mulliken charges: 1 1 C -0.111173 2 C -0.207561 3 C 0.095710 4 C -0.100448 5 C -0.125112 6 C -0.166719 7 H 0.188665 8 H 0.145877 9 H 0.153589 10 C -0.612012 11 C -0.020723 12 H 0.148906 13 H 0.150858 14 H 0.138403 15 O -0.558826 16 S 1.220417 17 O -0.703634 18 H 0.154585 19 H 0.209199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034703 2 C -0.053973 3 C 0.095710 4 C -0.100448 5 C 0.023794 6 C -0.015861 10 C -0.214148 11 C 0.272265 15 O -0.558826 16 S 1.220417 17 O -0.703634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9710 Y= -0.9229 Z= 0.8337 Tot= 4.1612 N-N= 3.411009408385D+02 E-N=-6.104195806815D+02 KE=-3.436846109240D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exerci se3_dielsalder_product_opt_minimum_pm6_trial3||0,1|C,-1.4912759221,-0. 0561322622,-0.1727693187|C,-0.0968370953,-0.0811666006,-0.1227003996|C ,0.6293333394,1.1143681335,0.0138964232|C,-0.0641354216,2.3386529694,0 .0788022813|C,-1.4638459557,2.3554699582,0.0250223539|C,-2.1771739789, 1.1611341051,-0.0924504526|H,2.5363635122,0.1278609357,-0.2406828814|H ,-2.0474266408,-0.9873043972,-0.2732786655|H,0.428562534,-1.0324886461 ,-0.1817300348|C,2.1081273621,1.0784123144,0.1282374756|C,0.7161681318 ,3.6201624006,0.154675843|H,-1.9984846199,3.3035620636,0.0728453821|H, -3.2649406463,1.1771422933,-0.1271125985|H,1.1745648938,3.7802650381,1 .1495681108|O,1.7363389692,3.6033372725,-0.8511495286|S,2.9486251097,2 .4437267328,-0.7769862068|O,3.9866276811,2.8787860201,0.1607912436|H,0 .1188882161,4.514373636,-0.1155490232|H,2.4063000513,1.1267929728,1.19 94553461||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.314e -009|RMSF=1.866e-005|Dipole=-1.317895,-0.9420304,-0.2364564|PG=C01 [X( C8H8O2S1)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 16 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:50:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.chk" --------------------------------------------------- exercise3_dielsalder_product_opt_minimum_pm6_trial3 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4912759221,-0.0561322622,-0.1727693187 C,0,-0.0968370953,-0.0811666006,-0.1227003996 C,0,0.6293333394,1.1143681335,0.0138964232 C,0,-0.0641354216,2.3386529694,0.0788022813 C,0,-1.4638459557,2.3554699582,0.0250223539 C,0,-2.1771739789,1.1611341051,-0.0924504526 H,0,2.5363635122,0.1278609357,-0.2406828814 H,0,-2.0474266408,-0.9873043972,-0.2732786655 H,0,0.428562534,-1.0324886461,-0.1817300348 C,0,2.1081273621,1.0784123144,0.1282374756 C,0,0.7161681318,3.6201624006,0.154675843 H,0,-1.9984846199,3.3035620636,0.0728453821 H,0,-3.2649406463,1.1771422933,-0.1271125985 H,0,1.1745648938,3.7802650381,1.1495681108 O,0,1.7363389692,3.6033372725,-0.8511495286 S,0,2.9486251097,2.4437267328,-0.7769862068 O,0,3.9866276811,2.8787860201,0.1607912436 H,0,0.1188882161,4.514373636,-0.1155490232 H,0,2.4063000513,1.1267929728,1.1994553461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8412 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8771 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7414 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3056 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1237 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5464 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0396 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2126 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7095 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2314 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9395 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.829 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9006 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0503 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0483 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4006 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5247 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8858 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.253 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7554 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5824 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5708 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9273 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3193 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.741 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9923 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8232 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4162 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7846 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.235 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.555 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2473 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7501 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6663 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1635 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6258 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7153 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4607 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1982 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9756 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2396 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5227 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2622 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8397 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9262 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3677 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8664 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2977 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2567 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9365 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5095 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5506 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2563 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0238 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8468 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7558 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1148 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8581 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.0952 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.8809 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.3914 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6553 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8696 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.76 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5811 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1107 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5482 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.8012 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.3992 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.5796 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.8224 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7287 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.8693 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2261 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.4265 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.2939 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6976 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.1043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491276 -0.056132 -0.172769 2 6 0 -0.096837 -0.081167 -0.122700 3 6 0 0.629333 1.114368 0.013896 4 6 0 -0.064135 2.338653 0.078802 5 6 0 -1.463846 2.355470 0.025022 6 6 0 -2.177174 1.161134 -0.092450 7 1 0 2.536364 0.127861 -0.240683 8 1 0 -2.047427 -0.987304 -0.273279 9 1 0 0.428563 -1.032489 -0.181730 10 6 0 2.108127 1.078412 0.128237 11 6 0 0.716168 3.620162 0.154676 12 1 0 -1.998485 3.303562 0.072845 13 1 0 -3.264941 1.177142 -0.127113 14 1 0 1.174565 3.780265 1.149568 15 8 0 1.736339 3.603337 -0.851150 16 16 0 2.948625 2.443727 -0.776986 17 8 0 3.986628 2.878786 0.160791 18 1 0 0.118888 4.514374 -0.115549 19 1 0 2.406300 1.126793 1.199455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.429382 1.405449 0.000000 4 C 2.799110 2.428415 1.408540 0.000000 5 C 2.419855 2.797809 2.433487 1.400844 0.000000 6 C 1.399516 2.423227 2.808911 2.425038 1.396093 7 H 4.032412 2.644118 2.162122 3.428158 4.586340 8 H 1.089260 2.156052 3.415339 3.888367 3.406419 9 H 2.153864 1.088367 2.165080 3.416903 3.886157 10 C 3.785961 2.503889 1.483644 2.511847 3.794802 11 C 4.300601 3.799704 2.511248 1.502297 2.523632 12 H 3.406631 3.887273 3.420741 2.161664 1.089497 13 H 2.160772 3.408847 3.897332 3.411255 2.157671 14 H 4.855227 4.259787 2.948565 2.181551 3.202477 15 O 4.926400 4.179323 2.858100 2.388712 3.544860 16 S 5.130993 4.009740 2.787796 3.133710 4.485633 17 O 6.223539 5.051373 3.795547 4.087438 5.477222 18 H 4.846177 4.600606 3.440545 2.192038 2.680611 19 H 4.298071 3.077817 2.136192 2.971114 4.226934 6 7 8 9 10 6 C 0.000000 7 H 4.827739 0.000000 8 H 2.159935 4.717604 0.000000 9 H 3.407318 2.406805 2.478093 0.000000 10 C 4.291777 1.105910 4.658007 2.715312 0.000000 11 C 3.805170 3.957978 5.389745 4.673655 2.898058 12 H 2.156212 5.545108 4.305082 4.975611 4.671041 13 H 1.088437 5.896526 2.487676 4.304349 5.380038 14 H 4.431322 4.138520 5.927516 5.048908 3.035566 15 O 4.674993 3.618238 5.977023 4.863053 2.733619 16 S 5.327987 2.412637 6.081630 4.334642 1.841182 17 O 6.403664 3.135608 7.179477 5.298605 2.602147 18 H 4.064068 5.010124 5.914918 5.555894 3.977730 19 H 4.762188 1.757492 5.145292 3.237532 1.112994 11 12 13 14 15 11 C 0.000000 12 H 2.734277 0.000000 13 H 4.679421 2.483054 0.000000 14 H 1.107055 3.384497 5.302393 0.000000 15 O 1.432730 3.859085 5.605662 2.085609 0.000000 16 S 2.689955 5.092683 6.374557 2.940278 1.679236 17 O 3.353443 6.000811 7.454108 3.114168 2.571536 18 H 1.108773 2.446390 4.752636 1.803854 1.996808 19 H 3.188260 5.040804 5.824542 2.925846 3.284372 16 17 18 19 16 S 0.000000 17 O 1.464975 0.000000 18 H 3.568261 4.208434 0.000000 19 H 2.436135 2.577933 4.293855 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 2.998013 -0.931265 0.162194 2 6 0 1.724880 -1.489847 0.040899 3 6 0 0.605286 -0.665168 -0.163304 4 6 0 0.779394 0.731277 -0.223418 5 6 0 2.060321 1.284308 -0.097936 6 6 0 3.168714 0.455737 0.086480 7 1 0 -0.789623 -2.307210 0.017517 8 1 0 3.861667 -1.577234 0.314882 9 1 0 1.601503 -2.569748 0.096885 10 6 0 -0.737745 -1.266450 -0.352840 11 6 0 -0.426525 1.614785 -0.371974 12 1 0 2.192811 2.364815 -0.142176 13 1 0 4.163454 0.888205 0.176802 14 1 0 -0.853370 1.583022 -1.392937 15 8 0 -1.418347 1.211311 0.579979 16 16 0 -2.087568 -0.325081 0.472843 17 8 0 -3.157376 -0.325239 -0.527988 18 1 0 -0.233899 2.670747 -0.094092 19 1 0 -0.969697 -1.340149 -1.438898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254257 0.6885759 0.5673080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009408385 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_product_opt_minimum_pm6_trial3.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=1902639. 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) = -0.789677671317E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.47 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03008 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20972 0.21366 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125111 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166719 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.811335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.612012 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020723 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861597 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558826 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845415 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790801 Mulliken charges: 1 1 C -0.111173 2 C -0.207561 3 C 0.095710 4 C -0.100448 5 C -0.125111 6 C -0.166719 7 H 0.188665 8 H 0.145877 9 H 0.153589 10 C -0.612012 11 C -0.020723 12 H 0.148906 13 H 0.150858 14 H 0.138403 15 O -0.558826 16 S 1.220417 17 O -0.703634 18 H 0.154585 19 H 0.209199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034703 2 C -0.053973 3 C 0.095710 4 C -0.100448 5 C 0.023794 6 C -0.015861 10 C -0.214148 11 C 0.272265 15 O -0.558826 16 S 1.220417 17 O -0.703634 APT charges: 1 1 C -0.104426 2 C -0.271561 3 C 0.210344 4 C -0.146023 5 C -0.105671 6 C -0.263715 7 H 0.214123 8 H 0.181977 9 H 0.180913 10 C -0.821174 11 C 0.101583 12 H 0.173437 13 H 0.194145 14 H 0.108381 15 O -0.760427 16 S 1.587788 17 O -0.817136 18 H 0.129581 19 H 0.207838 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077551 2 C -0.090648 3 C 0.210344 4 C -0.146023 5 C 0.067766 6 C -0.069570 10 C -0.399213 11 C 0.339545 15 O -0.760427 16 S 1.587788 17 O -0.817136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9710 Y= -0.9229 Z= 0.8337 Tot= 4.1612 N-N= 3.411009408385D+02 E-N=-6.104195806808D+02 KE=-3.436846109063D+01 Exact polarizability: 141.993 3.487 102.857 8.205 0.299 38.574 Approx polarizability: 106.371 5.828 95.494 10.283 0.275 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9688 -0.8029 -0.0464 0.4383 0.6505 2.1552 Low frequencies --- 45.9744 115.6725 147.1110 Diagonal vibrational polarizability: 36.9438682 35.4533516 54.4421036 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 -- 45.9739 115.6725 147.1110 Red. masses -- 5.4222 4.9262 3.6104 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5112 3.4778 5.3323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.06 0.05 0.21 0.00 -0.04 0.03 2 6 -0.03 -0.01 -0.05 -0.04 0.02 0.16 -0.04 0.02 0.16 3 6 0.00 0.02 -0.13 -0.02 0.00 -0.06 0.00 0.06 0.09 4 6 0.02 0.02 -0.06 -0.02 0.00 -0.14 0.04 0.05 0.08 5 6 0.01 0.00 0.10 -0.02 0.01 -0.20 0.09 -0.01 -0.10 6 6 -0.02 -0.02 0.19 -0.04 0.03 -0.03 0.07 -0.06 -0.17 7 1 -0.05 0.01 -0.49 -0.02 -0.05 -0.36 -0.03 0.03 -0.27 8 1 -0.06 -0.04 0.17 -0.08 0.07 0.42 -0.03 -0.07 0.05 9 1 -0.05 -0.01 -0.11 -0.05 0.03 0.31 -0.10 0.03 0.28 10 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 0.01 0.09 -0.09 11 6 0.02 0.01 -0.14 -0.06 -0.03 0.01 0.07 0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 -0.02 -0.19 13 1 -0.02 -0.04 0.32 -0.04 0.04 -0.06 0.11 -0.11 -0.36 14 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 0.17 0.32 0.11 15 8 0.01 0.05 -0.15 0.13 -0.12 0.19 -0.08 0.01 -0.04 16 16 0.09 -0.01 0.04 0.04 -0.08 -0.01 -0.02 -0.02 -0.05 17 8 -0.14 -0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 0.02 18 1 0.01 0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 0.39 19 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 0.10 0.26 -0.12 4 5 6 A A A Frequencies -- 236.6978 270.8389 296.5209 Red. masses -- 3.8940 4.8880 5.1655 Frc consts -- 0.1285 0.2113 0.2676 IR Inten -- 13.4418 3.2079 19.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.12 -0.09 -0.06 -0.08 0.01 -0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 -0.03 0.10 -0.02 0.04 0.01 3 6 0.04 -0.05 0.15 -0.05 0.03 0.05 0.02 0.09 0.02 4 6 0.02 -0.04 0.14 -0.08 0.03 0.06 0.11 0.08 -0.03 5 6 -0.01 0.01 0.13 -0.08 0.00 0.10 0.11 0.05 0.05 6 6 0.05 0.04 -0.11 -0.09 -0.06 -0.09 0.08 -0.02 0.03 7 1 -0.05 -0.04 -0.27 -0.07 -0.04 -0.41 -0.04 0.14 -0.10 8 1 0.13 0.05 -0.31 -0.08 -0.07 -0.20 -0.01 -0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 -0.02 0.20 -0.07 0.05 0.03 10 6 0.02 0.02 -0.08 -0.01 0.06 -0.10 -0.03 0.17 0.01 11 6 -0.02 -0.13 -0.09 -0.09 0.00 -0.07 -0.03 -0.12 -0.13 12 1 -0.07 0.03 0.23 -0.05 0.00 0.21 0.15 0.04 0.10 13 1 0.05 0.06 -0.29 -0.06 -0.09 -0.22 0.10 -0.07 0.06 14 1 0.05 -0.37 -0.12 -0.13 -0.21 -0.06 -0.17 -0.49 -0.05 15 8 -0.04 -0.02 -0.07 -0.03 0.10 0.04 0.21 -0.13 0.16 16 16 -0.02 -0.05 -0.03 0.12 0.01 0.08 -0.15 0.06 0.01 17 8 -0.11 0.21 0.07 0.30 -0.10 -0.12 -0.07 -0.19 -0.08 18 1 -0.11 -0.06 -0.31 -0.12 0.06 -0.29 -0.19 -0.02 -0.46 19 1 0.14 0.24 -0.12 -0.04 0.37 -0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1182 351.4057 431.1376 Red. masses -- 3.8794 4.5253 3.4644 Frc consts -- 0.2660 0.3292 0.3794 IR Inten -- 7.6123 13.0899 39.4422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 2 6 -0.16 0.08 0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 3 6 -0.06 0.18 -0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 4 6 0.03 0.16 -0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 5 6 0.07 0.05 0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 6 6 0.00 -0.07 -0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 7 1 0.23 0.00 0.38 -0.11 -0.05 0.15 0.09 0.06 0.27 8 1 -0.15 -0.15 -0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 9 1 -0.29 0.10 0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 10 6 0.03 -0.08 0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 -0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 12 1 0.16 0.05 0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 13 1 0.04 -0.17 -0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 14 1 -0.01 0.12 -0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 15 8 0.08 -0.11 -0.07 0.19 0.00 0.09 -0.03 0.10 0.15 16 16 0.05 -0.11 -0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 17 8 -0.02 0.07 0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 18 1 -0.13 0.10 0.01 0.23 0.01 0.12 -0.20 0.08 -0.41 19 1 0.06 -0.42 0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6646 468.6229 558.3308 Red. masses -- 3.0376 3.5957 4.0362 Frc consts -- 0.3555 0.4652 0.7413 IR Inten -- 9.9017 0.2470 5.8662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 2 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 3 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 4 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 5 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 6 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 7 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.03 -0.07 -0.09 0.07 8 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 9 1 0.01 -0.04 -0.21 0.02 -0.02 -0.43 -0.04 0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 11 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 12 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 13 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 14 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 15 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 16 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 17 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 18 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 19 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 13 14 15 A A A Frequencies -- 578.4859 643.3678 692.2091 Red. masses -- 5.4949 7.7116 4.5157 Frc consts -- 1.0834 1.8807 1.2748 IR Inten -- 5.6395 72.2278 23.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 2 6 0.08 0.25 -0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 3 6 -0.14 0.02 0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 4 6 -0.18 0.03 0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 5 6 -0.05 -0.28 0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 6 6 0.17 -0.06 -0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 7 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 8 1 0.11 -0.15 0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 9 1 0.11 0.22 -0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 10 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 11 6 -0.09 0.19 -0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 13 1 0.09 0.15 -0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 14 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 15 8 0.09 -0.02 -0.01 0.13 0.44 0.12 0.12 0.06 -0.03 16 16 -0.02 0.00 0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 17 8 0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 18 1 -0.09 0.17 -0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 19 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 16 17 18 A A A Frequencies -- 743.0551 798.4038 831.0008 Red. masses -- 4.8035 1.2224 5.2345 Frc consts -- 1.5626 0.4591 2.1298 IR Inten -- 26.7694 50.0032 8.1664 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 2 6 0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 3 6 -0.01 -0.03 -0.14 0.01 0.00 -0.02 0.10 -0.08 -0.06 4 6 -0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 0.02 0.08 5 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 0.03 6 6 0.01 0.01 0.01 0.01 0.01 0.06 0.27 0.12 0.04 7 1 -0.20 0.39 0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 8 1 0.02 0.01 0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 9 1 -0.01 0.06 0.35 0.06 -0.04 -0.40 0.12 -0.25 0.28 10 6 -0.20 0.37 0.16 -0.01 0.05 -0.03 0.11 0.00 0.05 11 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 -0.14 0.19 -0.09 12 1 -0.14 -0.11 -0.14 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 13 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 14 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 15 8 0.05 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 16 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.02 0.02 -0.07 0.07 -0.05 0.08 -0.21 0.18 -0.04 19 1 -0.24 0.05 0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 20 21 A A A Frequencies -- 862.8174 881.3036 902.3494 Red. masses -- 1.7943 2.9487 1.4704 Frc consts -- 0.7870 1.3494 0.7054 IR Inten -- 82.8369 5.0369 11.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 0.03 -0.02 -0.06 2 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 -0.02 5 6 0.02 0.07 0.03 -0.08 -0.16 0.04 0.02 0.05 0.10 6 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 -0.11 0.07 0.13 8 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 -0.01 0.03 0.41 9 1 -0.01 0.02 0.19 -0.23 0.17 0.21 -0.06 0.03 0.54 10 6 -0.05 -0.09 0.17 0.22 0.01 0.06 -0.04 0.01 -0.06 11 6 -0.01 0.02 0.02 0.08 -0.15 0.02 -0.03 -0.02 -0.04 12 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 0.11 0.01 -0.53 13 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 0.04 -0.05 -0.24 14 1 -0.03 -0.07 0.03 0.10 0.00 0.01 -0.09 0.18 0.00 15 8 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 0.01 16 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 0.09 -0.07 0.13 19 1 -0.21 0.51 0.11 0.24 0.27 0.02 0.08 -0.19 -0.05 22 23 24 A A A Frequencies -- 949.1388 971.6115 984.8585 Red. masses -- 1.5612 1.7185 1.7035 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.8084 6.7500 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.01 0.01 -0.09 0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 -0.02 0.00 0.08 -0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.01 -0.04 0.01 0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 -0.04 -0.08 -0.05 -0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 -0.01 0.00 -0.01 0.01 0.15 7 1 -0.08 0.05 0.08 0.01 0.01 0.02 0.04 -0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 0.05 0.43 -0.07 0.03 0.55 9 1 -0.03 0.02 0.47 0.07 -0.03 -0.35 0.02 -0.02 -0.28 10 6 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.05 0.06 0.07 0.08 0.08 0.10 -0.03 -0.02 -0.03 12 1 -0.08 -0.01 0.38 0.01 -0.06 -0.40 -0.04 0.03 0.40 13 1 0.03 0.02 -0.46 -0.04 0.07 -0.03 0.08 -0.06 -0.57 14 1 0.13 -0.33 0.02 0.13 -0.46 0.05 -0.03 0.14 -0.02 15 8 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 0.01 0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 0.16 -0.23 -0.24 0.21 -0.33 0.07 -0.06 0.10 19 1 0.17 -0.11 -0.05 0.01 0.00 0.00 -0.07 0.03 0.02 25 26 27 A A A Frequencies -- 1048.2503 1067.9981 1084.7794 Red. masses -- 1.8489 6.4620 2.4084 Frc consts -- 1.1970 4.3427 1.6698 IR Inten -- 79.4653 150.8274 78.4480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.03 0.11 -0.01 0.02 0.03 0.00 2 6 0.08 -0.04 -0.01 -0.11 0.03 -0.02 -0.03 -0.05 -0.01 3 6 -0.05 0.08 0.06 0.08 -0.10 0.02 0.02 0.00 0.06 4 6 -0.04 -0.06 -0.01 0.07 0.11 -0.02 0.02 0.06 -0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 6 6 -0.02 0.07 -0.01 0.03 -0.11 0.01 0.03 -0.03 0.01 7 1 0.60 -0.03 -0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 8 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 -0.09 -0.02 0.08 0.21 0.00 0.05 0.11 -0.05 0.07 10 6 -0.01 0.02 -0.03 0.04 -0.01 -0.03 -0.03 0.01 -0.03 11 6 0.06 0.04 -0.02 -0.03 -0.06 0.01 -0.16 -0.10 0.13 12 1 -0.15 0.01 0.02 0.24 -0.06 0.00 0.08 -0.03 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.21 -0.03 -0.03 0.11 -0.02 14 1 -0.09 -0.09 0.04 0.29 0.03 -0.12 0.21 -0.01 -0.04 15 8 -0.04 -0.03 0.02 0.04 0.04 -0.01 0.13 0.08 -0.09 16 16 0.05 0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 0.04 -0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 19 1 -0.65 -0.06 0.12 0.10 -0.11 -0.03 -0.59 -0.06 0.11 28 29 30 A A A Frequencies -- 1104.0561 1131.4461 1150.4851 Red. masses -- 2.5036 1.3016 1.4231 Frc consts -- 1.7980 0.9817 1.1098 IR Inten -- 7.1319 20.6360 8.3874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 2 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 3 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 4 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 7 1 -0.34 -0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 10 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 13 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 0.08 -0.41 0.03 14 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 15 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 19 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 31 32 33 A A A Frequencies -- 1156.8418 1200.0394 1236.7596 Red. masses -- 1.4211 1.1319 1.2291 Frc consts -- 1.1205 0.9604 1.1077 IR Inten -- 9.1150 54.9638 25.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 3 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 7 1 -0.14 -0.05 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 8 1 0.29 0.37 0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 9 1 -0.40 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 11 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 12 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 13 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 14 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 15 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 19 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9225 1265.1846 1268.5729 Red. masses -- 1.2919 1.2150 1.1300 Frc consts -- 1.1816 1.1459 1.0714 IR Inten -- 29.7842 18.2091 26.2473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 -0.02 -0.03 0.02 -0.02 0.01 -0.02 0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.45 -0.04 -0.21 0.28 0.01 0.09 -0.14 -0.01 -0.10 8 1 -0.34 -0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 0.01 -0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 -0.01 0.04 0.02 0.01 11 6 -0.01 -0.01 0.02 -0.05 -0.01 0.04 0.04 -0.06 0.03 12 1 0.29 -0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 0.02 -0.07 0.12 -0.02 14 1 0.27 -0.11 -0.10 0.50 0.27 -0.21 -0.06 0.67 0.03 15 8 0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.05 -0.05 0.39 0.03 -0.47 -0.45 0.17 -0.48 19 1 -0.31 -0.26 0.09 0.18 0.11 -0.06 -0.10 -0.13 0.04 37 38 39 A A A Frequencies -- 1272.8502 1294.1337 1354.0695 Red. masses -- 1.8498 1.5685 4.1442 Frc consts -- 1.7658 1.5478 4.4768 IR Inten -- 24.5591 39.5899 5.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 4 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 7 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.17 -0.05 0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 9 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 10 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 12 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 13 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 14 1 -0.01 0.14 0.03 -0.27 0.01 0.13 -0.01 0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 19 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1612 1532.2903 1638.7878 Red. masses -- 4.9340 5.0425 10.4077 Frc consts -- 6.4553 6.9756 16.4684 IR Inten -- 14.7437 38.8697 4.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 0.02 -0.01 0.19 -0.01 0.06 0.33 -0.01 2 6 -0.04 -0.18 0.01 0.21 -0.07 0.03 0.13 -0.19 0.03 3 6 -0.23 0.11 -0.04 -0.25 -0.20 -0.03 -0.13 0.47 -0.05 4 6 0.26 0.04 0.03 -0.16 0.23 -0.03 -0.04 -0.38 0.02 5 6 -0.03 -0.18 0.01 0.21 0.02 0.02 -0.15 0.21 -0.03 6 6 -0.19 0.17 -0.03 -0.06 -0.18 0.01 0.16 -0.45 0.05 7 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 -0.02 -0.11 -0.02 -0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 -0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 11 6 -0.07 0.02 -0.01 0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 -0.16 0.01 -0.46 0.10 -0.06 0.10 0.09 0.00 13 1 0.13 -0.52 0.05 -0.16 0.15 -0.03 -0.06 0.12 -0.02 14 1 -0.02 0.08 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 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 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 19 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1649.8951 2652.8862 2655.2836 Red. masses -- 10.9559 1.0842 1.0856 Frc consts -- 17.5715 4.4958 4.5097 IR Inten -- 16.7802 67.9879 87.5447 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.04 0.51 -0.15 -0.02 -0.22 0.07 8 1 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 -0.01 0.01 -0.04 0.07 0.00 0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 -0.02 -0.03 -0.03 -0.04 -0.06 12 1 -0.13 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.07 -0.02 0.12 -0.01 0.30 0.28 -0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.12 0.02 0.01 0.04 0.22 0.04 0.09 0.52 0.10 19 1 -0.04 -0.02 0.03 -0.16 -0.08 -0.72 0.07 0.03 0.31 46 47 48 A A A Frequencies -- 2719.9352 2734.2011 2747.4247 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5587 4.6262 4.7569 IR Inten -- 60.5531 89.7839 13.9839 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 0.03 -0.01 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 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 -0.06 0.02 0.04 0.75 -0.27 0.00 0.05 -0.02 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 14 1 0.22 0.03 0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.15 -0.76 -0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 19 1 -0.01 0.00 -0.04 0.12 0.03 0.57 0.01 0.00 0.03 49 50 51 A A A Frequencies -- 2752.0966 2757.7821 2766.7533 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8023 4.8670 IR Inten -- 64.7077 213.2110 135.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 2 6 0.01 0.02 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 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 8 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 9 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 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 0.09 0.69 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 13 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 19 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 744.092542620.976443181.23676 X 0.99998 -0.00026 0.00616 Y 0.00032 0.99996 -0.00942 Z -0.00616 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42543 0.68858 0.56731 Zero-point vibrational energy 356048.0 (Joules/Mol) 85.09752 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.15 166.43 211.66 340.55 389.68 (Kelvin) 426.63 490.79 505.59 620.31 641.21 674.24 803.31 832.31 925.66 995.93 1069.09 1148.72 1195.62 1241.40 1268.00 1298.28 1365.60 1397.93 1416.99 1508.20 1536.61 1560.75 1588.49 1627.90 1655.29 1664.44 1726.59 1779.42 1792.60 1820.32 1825.19 1831.35 1861.97 1948.20 2144.01 2204.62 2357.85 2373.83 3816.91 3820.36 3913.38 3933.90 3952.93 3959.65 3967.83 3980.74 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.344 Vibration 1 0.595 1.979 4.983 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646200D-46 -46.189633 -106.355560 Total V=0 0.153890D+17 16.187210 37.272428 Vib (Bot) 0.846571D-60 -60.072336 -138.321666 Vib (Bot) 1 0.449821D+01 0.653040 1.503680 Vib (Bot) 2 0.176843D+01 0.247588 0.570092 Vib (Bot) 3 0.137948D+01 0.139715 0.321706 Vib (Bot) 4 0.829641D+00 -0.081110 -0.186763 Vib (Bot) 5 0.713261D+00 -0.146752 -0.337908 Vib (Bot) 6 0.642611D+00 -0.192052 -0.442216 Vib (Bot) 7 0.543957D+00 -0.264435 -0.608885 Vib (Bot) 8 0.524553D+00 -0.280210 -0.645208 Vib (Bot) 9 0.403778D+00 -0.393857 -0.906889 Vib (Bot) 10 0.386141D+00 -0.413254 -0.951554 Vib (Bot) 11 0.360353D+00 -0.443272 -1.020670 Vib (Bot) 12 0.278822D+00 -0.554673 -1.277181 Vib (Bot) 13 0.263815D+00 -0.578701 -1.332508 Vib (V=0) 0.201607D+03 2.304506 5.306322 Vib (V=0) 1 0.502591D+01 0.701215 1.614607 Vib (V=0) 2 0.233776D+01 0.368799 0.849191 Vib (V=0) 3 0.196730D+01 0.293870 0.676661 Vib (V=0) 4 0.146866D+01 0.166922 0.384351 Vib (V=0) 5 0.137106D+01 0.137056 0.315582 Vib (V=0) 6 0.131422D+01 0.118667 0.273241 Vib (V=0) 7 0.123884D+01 0.093016 0.214178 Vib (V=0) 8 0.122468D+01 0.088021 0.202677 Vib (V=0) 9 0.114268D+01 0.057924 0.133376 Vib (V=0) 10 0.113175D+01 0.053749 0.123763 Vib (V=0) 11 0.111632D+01 0.047790 0.110041 Vib (V=0) 12 0.107249D+01 0.030392 0.069981 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891640D+06 5.950189 13.700818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003048 0.000001108 0.000001406 2 6 0.000003820 0.000006056 -0.000002011 3 6 0.000015764 0.000000836 -0.000002568 4 6 -0.000001229 0.000008641 -0.000003993 5 6 0.000008594 0.000000682 -0.000004048 6 6 -0.000001238 -0.000003727 -0.000000802 7 1 0.000002930 0.000001534 0.000001315 8 1 0.000000230 -0.000001133 -0.000000098 9 1 -0.000000431 -0.000000217 0.000001270 10 6 -0.000066303 -0.000056757 0.000057596 11 6 -0.000011526 -0.000012700 0.000011259 12 1 -0.000000173 0.000000713 0.000000456 13 1 -0.000000877 0.000000309 0.000000850 14 1 -0.000000269 -0.000001346 -0.000007016 15 8 0.000033006 -0.000016893 -0.000008395 16 16 0.000010557 0.000069057 -0.000032308 17 8 0.000001874 0.000012537 -0.000005968 18 1 0.000001371 -0.000000312 0.000006205 19 1 0.000006946 -0.000008389 -0.000013149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069057 RMS 0.000018659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078113 RMS 0.000009690 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 --- 0.00110 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01822 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04167 0.04468 Eigenvalues --- 0.06088 0.07073 0.08311 0.08371 0.08941 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11843 Eigenvalues --- 0.14164 0.14530 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19382 0.21231 0.24579 0.25086 Eigenvalues --- 0.25229 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27935 0.28123 0.33880 0.38437 0.40295 Eigenvalues --- 0.48161 0.49196 0.52693 0.53115 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035867 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00000 0.00000 0.00001 0.00001 2.63724 R2 2.64470 0.00000 0.00000 -0.00001 -0.00001 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65591 0.00000 0.00000 -0.00001 -0.00001 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66175 0.00000 0.00000 0.00002 0.00002 2.66178 R7 2.80368 -0.00002 0.00000 -0.00009 -0.00009 2.80359 R8 2.64721 -0.00001 0.00000 -0.00003 -0.00003 2.64719 R9 2.83893 -0.00001 0.00000 -0.00005 -0.00005 2.83888 R10 2.63823 0.00000 0.00000 0.00002 0.00002 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08987 0.00000 0.00000 -0.00002 -0.00002 2.08984 R14 3.47933 0.00008 0.00000 0.00052 0.00052 3.47985 R15 2.10325 -0.00001 0.00000 -0.00012 -0.00012 2.10314 R16 2.09203 -0.00001 0.00000 -0.00002 -0.00002 2.09201 R17 2.70747 0.00001 0.00000 0.00008 0.00008 2.70755 R18 2.09528 0.00000 0.00000 -0.00003 -0.00003 2.09525 R19 3.17330 -0.00003 0.00000 -0.00016 -0.00016 3.17314 R20 2.76840 0.00000 0.00000 -0.00003 -0.00003 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08228 0.00000 0.00000 -0.00002 -0.00002 2.08226 A8 2.09655 0.00000 0.00000 0.00005 0.00005 2.09660 A9 2.10393 0.00000 0.00000 -0.00002 -0.00002 2.10391 A10 2.09509 0.00000 0.00000 0.00002 0.00002 2.09510 A11 2.08065 0.00000 0.00000 -0.00008 -0.00008 2.08057 A12 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A18 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A19 1.96176 0.00001 0.00000 0.00008 0.00008 1.96184 A20 1.98138 -0.00001 0.00000 -0.00021 -0.00021 1.98117 A21 1.91787 0.00001 0.00000 0.00029 0.00029 1.91816 A22 1.87192 0.00000 0.00000 -0.00012 -0.00012 1.87180 A23 1.82833 -0.00001 0.00000 -0.00003 -0.00003 1.82830 A24 1.89512 0.00000 0.00000 -0.00001 -0.00001 1.89511 A25 1.96473 0.00000 0.00000 0.00003 0.00003 1.96476 A26 1.90114 0.00000 0.00000 -0.00009 -0.00009 1.90105 A27 1.97779 0.00000 0.00000 0.00008 0.00008 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90227 0.00000 0.00000 -0.00004 -0.00004 1.90223 A30 1.79460 0.00000 0.00000 0.00006 0.00006 1.79466 A31 2.08421 0.00000 0.00000 -0.00007 -0.00007 2.08414 A32 1.77648 0.00000 0.00000 -0.00002 -0.00002 1.77646 A33 1.80179 0.00002 0.00000 0.00009 0.00009 1.80188 A34 1.91210 -0.00001 0.00000 -0.00005 -0.00005 1.91205 D1 0.00432 0.00000 0.00000 0.00004 0.00004 0.00436 D2 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D3 -3.13577 0.00000 0.00000 0.00003 0.00003 -3.13574 D4 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D5 0.01092 0.00000 0.00000 -0.00005 -0.00005 0.01087 D6 -3.13662 0.00000 0.00000 -0.00002 -0.00002 -3.13665 D7 -3.13218 0.00000 0.00000 -0.00003 -0.00003 -3.13221 D8 0.00346 0.00000 0.00000 -0.00001 -0.00001 0.00345 D9 -0.01703 0.00000 0.00000 0.00003 0.00003 -0.01700 D10 3.09341 0.00000 0.00000 0.00015 0.00015 3.09356 D11 3.13326 0.00000 0.00000 0.00007 0.00007 3.13333 D12 -0.03948 0.00000 0.00000 0.00019 0.00019 -0.03930 D13 0.01466 0.00000 0.00000 -0.00010 -0.00010 0.01456 D14 -3.08794 0.00000 0.00000 -0.00011 -0.00011 -3.08805 D15 -3.09565 0.00000 0.00000 -0.00022 -0.00022 -3.09587 D16 0.08493 0.00000 0.00000 -0.00023 -0.00023 0.08471 D17 0.33681 0.00000 0.00000 -0.00012 -0.00012 0.33669 D18 2.46539 0.00000 0.00000 -0.00037 -0.00037 2.46502 D19 -1.69186 0.00000 0.00000 -0.00032 -0.00032 -1.69218 D20 -2.83633 0.00000 0.00000 0.00000 0.00000 -2.83632 D21 -0.70774 0.00000 0.00000 -0.00025 -0.00025 -0.70799 D22 1.41819 0.00000 0.00000 -0.00019 -0.00019 1.41800 D23 0.00042 0.00000 0.00000 0.00009 0.00009 0.00051 D24 -3.13892 0.00000 0.00000 0.00006 0.00006 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03691 0.00000 0.00000 0.00006 0.00006 -0.03685 D27 -1.28907 0.00000 0.00000 0.00065 0.00065 -1.28842 D28 0.83942 0.00001 0.00000 0.00055 0.00055 0.83997 D29 2.82536 0.00001 0.00000 0.00061 0.00061 2.82597 D30 1.89179 0.00000 0.00000 0.00064 0.00064 1.89243 D31 -2.26291 0.00001 0.00000 0.00055 0.00055 -2.26237 D32 -0.27698 0.00000 0.00000 0.00060 0.00060 -0.27637 D33 -0.01326 0.00000 0.00000 -0.00002 -0.00002 -0.01328 D34 3.13428 0.00000 0.00000 -0.00004 -0.00004 3.13424 D35 3.12607 0.00000 0.00000 0.00002 0.00002 3.12609 D36 -0.00957 0.00000 0.00000 -0.00001 -0.00001 -0.00957 D37 0.41541 0.00000 0.00000 0.00047 0.00047 0.41587 D38 2.39807 0.00000 0.00000 0.00043 0.00043 2.39850 D39 2.59320 0.00000 0.00000 0.00034 0.00034 2.59355 D40 -1.70732 0.00000 0.00000 0.00031 0.00031 -1.70701 D41 -1.72314 0.00000 0.00000 0.00024 0.00024 -1.72290 D42 0.25952 -0.00001 0.00000 0.00021 0.00021 0.25973 D43 -1.10350 -0.00001 0.00000 -0.00019 -0.00019 -1.10369 D44 1.05464 0.00000 0.00000 -0.00024 -0.00024 1.05441 D45 3.07691 0.00000 0.00000 -0.00027 -0.00027 3.07664 D46 0.46596 0.00000 0.00000 -0.00029 -0.00029 0.46567 D47 -1.43299 -0.00002 0.00000 -0.00037 -0.00037 -1.43336 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-3.918706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xercise3_dielsalder_product_opt_minimum_pm6_trial3||0,1|C,-1.491275922 1,-0.0561322622,-0.1727693187|C,-0.0968370953,-0.0811666006,-0.1227003 996|C,0.6293333394,1.1143681335,0.0138964232|C,-0.0641354216,2.3386529 694,0.0788022813|C,-1.4638459557,2.3554699582,0.0250223539|C,-2.177173 9789,1.1611341051,-0.0924504526|H,2.5363635122,0.1278609357,-0.2406828 814|H,-2.0474266408,-0.9873043972,-0.2732786655|H,0.428562534,-1.03248 86461,-0.1817300348|C,2.1081273621,1.0784123144,0.1282374756|C,0.71616 81318,3.6201624006,0.154675843|H,-1.9984846199,3.3035620636,0.07284538 21|H,-3.2649406463,1.1771422933,-0.1271125985|H,1.1745648938,3.7802650 381,1.1495681108|O,1.7363389692,3.6033372725,-0.8511495286|S,2.9486251 097,2.4437267328,-0.7769862068|O,3.9866276811,2.8787860201,0.160791243 6|H,0.1188882161,4.514373636,-0.1155490232|H,2.4063000513,1.1267929728 ,1.1994553461||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9 .661e-010|RMSF=1.866e-005|ZeroPoint=0.1356115|Thermal=0.1450005|Dipole =-1.317895,-0.9420303,-0.2364564|DipoleDeriv=-0.1022081,-0.1541803,-0. 0213868,-0.0664338,-0.1073574,0.0059159,-0.0098363,-0.0113512,-0.10371 26,-0.336133,0.100937,0.0307218,-0.0385561,-0.246585,0.0072841,-0.0158 626,0.0004056,-0.2319645,0.6216202,0.1077419,-0.0012032,-0.1308962,-0. 1182697,-0.0003795,0.0895373,0.0232795,0.1276823,-0.2856897,-0.054258, 0.0232365,0.1412469,-0.0249681,0.0208392,0.0085122,-0.0335908,-0.12741 07,-0.0532486,0.1189853,0.0212566,0.0519696,-0.1458062,0.0121155,0.017 6357,0.0135091,-0.1179586,-0.3200529,-0.0235712,0.0010257,-0.0419363,- 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:51:10 2017.