Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10036. 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 14-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.4987 -0.56938 0.00026 C -5.1259 -0.56938 0.00026 C -4.40396 0.65574 0.00026 C -5.12183 1.8796 0.00063 C -6.54325 1.85023 0.00079 C -7.21475 0.65225 0.0005 H -7.05943 -1.51573 0.00018 H -4.56111 -1.51371 0.00004 H -7.09049 2.80469 0.00087 H -8.31439 0.62589 0.0006 O -3.02622 3.1044 0.00048 S -2.31021 1.8825 0.00002 O -0.8734 2.19119 0.00458 C -4.39908 3.10433 0.00075 H -4.03257 3.99845 -0.45872 H -5.34491 3.3015 0.46056 C -2.98223 0.68528 0. H -2.64967 0.16446 0.87353 H -2.64727 0.16641 -0.87377 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(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.4696 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,14) 120.3669 estimate D2E/DX2 ! ! A20 A(11,12,13) 108.2443 estimate D2E/DX2 ! ! A21 A(11,12,17) 120.3239 estimate D2E/DX2 ! ! A22 A(13,12,17) 131.4314 estimate D2E/DX2 ! ! A23 A(4,14,11) 120.5491 estimate D2E/DX2 ! ! A24 A(4,14,15) 153.3437 estimate D2E/DX2 ! ! A25 A(4,14,16) 73.1109 estimate D2E/DX2 ! ! A26 A(11,14,15) 69.9608 estimate D2E/DX2 ! ! A27 A(11,14,16) 152.1323 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 120.4968 estimate D2E/DX2 ! ! A30 A(3,17,18) 107.4861 estimate D2E/DX2 ! ! A31 A(3,17,19) 107.6412 estimate D2E/DX2 ! ! A32 A(12,17,18) 105.8018 estimate D2E/DX2 ! ! A33 A(12,17,19) 105.6427 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -58.8759 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 58.9582 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 121.1195 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -121.0464 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 0.0014 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 106.7888 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -153.3268 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -179.9942 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -73.2069 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 26.6776 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -179.8041 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0078 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 0.0027 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -152.7908 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 113.2384 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 0.0084 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -121.9359 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 122.0245 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 179.7505 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 57.8062 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -58.2335 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 -6.498699 -0.569385 0.000263 2 6 0 -5.125898 -0.569385 0.000263 3 6 0 -4.403960 0.655736 0.000263 4 6 0 -5.121830 1.879602 0.000633 5 6 0 -6.543246 1.850229 0.000787 6 6 0 -7.214751 0.652254 0.000497 7 1 0 -7.059430 -1.515731 0.000183 8 1 0 -4.561109 -1.513707 0.000035 9 1 0 -7.090487 2.804685 0.000869 10 1 0 -8.314388 0.625887 0.000599 11 8 0 -3.026219 3.104396 0.000475 12 16 0 -2.310207 1.882504 0.000016 13 8 0 -0.873396 2.191192 0.004582 14 6 0 -4.399080 3.104328 0.000748 15 1 0 -4.032567 3.998451 -0.458721 16 1 0 -5.344910 3.301501 0.460562 17 6 0 -2.982233 0.685279 0.000000 18 1 0 -2.649672 0.164457 0.873526 19 1 0 -2.647273 0.166415 -0.873774 --------------------------------------------------------------------- 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 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 5.055174 4.231468 2.809645 2.427284 3.733954 12 S 4.853373 3.733614 2.426677 2.811625 4.233162 13 O 6.266166 5.069968 3.850003 4.259847 5.680094 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.211296 4.719234 3.394458 2.426319 3.336093 16 H 4.065324 3.904305 2.845581 1.510992 1.937419 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 4.014490 2.726318 2.020265 3.132927 4.331677 19 H 4.017316 2.729272 2.022208 3.134172 4.333439 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 4.853535 6.132892 4.866494 4.075304 5.840183 12 S 5.056488 5.839788 4.074409 4.868418 6.134271 13 O 6.525422 7.211679 5.227382 6.247288 7.603851 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.640497 6.307036 5.556411 3.314692 5.469841 16 H 3.275130 5.133931 4.900271 1.872214 4.023466 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 4.673337 4.799139 2.689390 5.239578 5.750125 19 H 4.675708 4.802140 2.692419 5.240956 5.752550 11 12 13 14 15 11 O 0.000000 12 S 1.416225 0.000000 13 O 2.338505 1.469604 0.000000 14 C 1.372861 2.419968 3.642016 0.000000 15 H 1.422297 2.766621 3.668950 1.070000 0.000000 16 H 2.372100 3.381579 4.629810 1.070000 1.747303 17 C 2.419517 1.372941 2.591329 2.803436 3.505814 18 H 3.089862 1.957023 2.831584 3.530583 4.287982 19 H 3.088632 1.955016 2.831585 3.530574 4.095828 16 17 18 19 16 H 0.000000 17 C 3.555134 0.000000 18 H 4.156428 1.070000 0.000000 19 H 4.345856 1.070000 1.747303 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 -2.939274 -0.998612 -0.005846 2 6 0 -1.662464 -1.502931 -0.004164 3 6 0 -0.540942 -0.628689 -0.001771 4 6 0 -0.759013 0.773320 -0.000773 5 6 0 -2.091829 1.268179 -0.002397 6 6 0 -3.156472 0.400658 -0.004985 7 1 0 -3.808449 -1.672794 -0.007778 8 1 0 -1.484076 -2.588706 -0.004862 9 1 0 -2.250173 2.356933 -0.001810 10 1 0 -4.188904 0.780102 -0.006263 11 8 0 1.640009 1.142619 0.003145 12 16 0 1.857077 -0.256871 0.002058 13 8 0 3.306814 -0.497605 0.008765 14 6 0 0.363118 1.646897 0.001735 15 1 0 1.033203 2.344175 -0.456183 16 1 0 -0.444873 2.177427 0.460633 17 6 0 0.792226 -1.123504 -0.000255 18 1 0 0.908812 -1.730687 0.873035 19 1 0 0.914543 -1.728533 -0.874256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7927540 0.7212771 0.5757961 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 348.3203989290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.355323454957 A.U. after 25 cycles NFock= 24 Conv=0.49D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.26098 -1.14753 -1.12254 -1.04988 -1.01904 Alpha occ. eigenvalues -- -0.93778 -0.89629 -0.83576 -0.79434 -0.70004 Alpha occ. eigenvalues -- -0.67289 -0.66205 -0.63199 -0.58704 -0.57128 Alpha occ. eigenvalues -- -0.54800 -0.53283 -0.53194 -0.50740 -0.49516 Alpha occ. eigenvalues -- -0.47424 -0.45377 -0.43764 -0.42503 -0.39549 Alpha occ. eigenvalues -- -0.38314 -0.36262 -0.31179 -0.22453 Alpha virt. eigenvalues -- -0.00166 0.00224 0.01207 0.04446 0.08693 Alpha virt. eigenvalues -- 0.09071 0.13635 0.13799 0.14537 0.15234 Alpha virt. eigenvalues -- 0.16244 0.16681 0.17247 0.17675 0.18728 Alpha virt. eigenvalues -- 0.19270 0.20012 0.20575 0.20915 0.21532 Alpha virt. eigenvalues -- 0.22090 0.22201 0.23238 0.33610 0.34894 Alpha virt. eigenvalues -- 0.36965 0.37729 0.39938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115583 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.032445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.873730 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.282368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.059567 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846472 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858170 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.407202 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.522841 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.761515 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.524577 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.714551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.766017 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.830296 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.745251 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.741119 Mulliken charges: 1 1 C -0.220447 2 C -0.115583 3 C -0.032445 4 C 0.126270 5 C -0.282368 6 C -0.059567 7 H 0.153528 8 H 0.141937 9 H 0.160215 10 H 0.141830 11 O -0.407202 12 S 1.477159 13 O -0.761515 14 C -0.524577 15 H 0.285449 16 H 0.233983 17 C -0.830296 18 H 0.254749 19 H 0.258881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066919 2 C 0.026354 3 C -0.032445 4 C 0.126270 5 C -0.122154 6 C 0.082263 11 O -0.407202 12 S 1.477159 13 O -0.761515 14 C -0.005145 17 C -0.316666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3763 Y= -1.0839 Z= 0.2410 Tot= 4.5149 N-N= 3.483203989290D+02 E-N=-6.230322294854D+02 KE=-3.495184363247D+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 -0.018038381 -0.002635367 0.000110783 2 6 0.019259034 0.003204108 0.003071268 3 6 -0.095480995 -0.011320900 -0.000644251 4 6 0.003971680 -0.094893504 -0.045637196 5 6 -0.009980370 -0.001918695 -0.002961904 6 6 -0.006913447 -0.011736273 0.000317553 7 1 0.003022963 0.005041869 -0.000348291 8 1 -0.003611856 0.004345000 -0.000184819 9 1 0.000795412 -0.004756014 -0.000669442 10 1 0.005042793 0.000183202 -0.000189709 11 8 0.015561313 0.065782308 0.053695139 12 16 0.338934885 0.281836595 -0.012622559 13 8 -0.004268957 -0.028773919 0.003799720 14 6 -0.089272972 0.027339616 -0.012878603 15 1 -0.051431861 0.064430442 -0.058453547 16 1 -0.002644362 0.097976082 0.068355480 17 6 -0.130421974 -0.306228845 0.005535835 18 1 0.012233859 -0.045658421 0.036742158 19 1 0.013243236 -0.042217285 -0.037037612 ------------------------------------------------------------------- Cartesian Forces: Max 0.338934885 RMS 0.081150912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.404347329 RMS 0.055244766 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 --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02194 0.02286 0.02356 Eigenvalues --- 0.03550 0.04392 0.05030 0.05852 0.06209 Eigenvalues --- 0.08265 0.10123 0.11033 0.12382 0.13043 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20444 Eigenvalues --- 0.22000 0.22589 0.23817 0.24545 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38101 Eigenvalues --- 0.39675 0.40126 0.41523 0.42256 0.42748 Eigenvalues --- 0.48480 0.49140 0.49799 0.87693 1.07432 Eigenvalues --- 1.33549 RFO step: Lambda=-3.02806319D-01 EMin= 1.80443154D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.05041689 RMS(Int)= 0.00125458 Iteration 2 RMS(Cart)= 0.00128373 RMS(Int)= 0.00036999 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00036998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00571 0.00000 0.00453 0.00450 2.59872 R2 2.67590 -0.01417 0.00000 -0.00818 -0.00820 2.66771 R3 2.07869 -0.00588 0.00000 -0.00457 -0.00457 2.07412 R4 2.68721 -0.00417 0.00000 -0.00316 -0.00318 2.68404 R5 2.07933 -0.00558 0.00000 -0.00434 -0.00434 2.07498 R6 2.68127 0.04807 0.00000 0.02138 0.02130 2.70257 R7 2.68725 0.08996 0.00000 0.06463 0.06435 2.75160 R8 2.68666 0.02051 0.00000 0.01296 0.01299 2.69965 R9 2.68735 0.13895 0.00000 0.08275 0.08293 2.77027 R10 2.59524 0.00597 0.00000 0.00398 0.00400 2.59923 R11 2.07909 -0.00452 0.00000 -0.00352 -0.00352 2.07558 R12 2.07861 -0.00505 0.00000 -0.00392 -0.00392 2.07469 R13 2.67628 0.15715 0.00000 0.05972 0.05982 2.73610 R14 2.59433 0.15445 0.00000 0.09283 0.09310 2.68743 R15 2.77715 -0.01021 0.00000 -0.00430 -0.00430 2.77285 R16 2.59448 0.40435 0.00000 0.12309 0.12291 2.71739 R17 2.02201 0.06132 0.00000 0.04517 0.04517 2.06718 R18 2.02201 0.04977 0.00000 0.03666 0.03666 2.05866 R19 2.02201 0.05602 0.00000 0.04126 0.04126 2.06327 R20 2.02201 0.05486 0.00000 0.04041 0.04041 2.06242 A1 2.10096 -0.00257 0.00000 -0.00311 -0.00316 2.09780 A2 2.10570 0.00126 0.00000 0.00152 0.00155 2.10725 A3 2.07652 0.00132 0.00000 0.00159 0.00162 2.07814 A4 2.10330 0.01166 0.00000 0.00800 0.00795 2.11124 A5 2.10981 -0.00673 0.00000 -0.00497 -0.00495 2.10486 A6 2.07008 -0.00493 0.00000 -0.00303 -0.00300 2.06708 A7 2.07862 0.00172 0.00000 0.00162 0.00174 2.08035 A8 2.12407 -0.03925 0.00000 -0.02562 -0.02550 2.09858 A9 2.08050 0.03753 0.00000 0.02401 0.02374 2.10424 A10 2.08061 -0.02981 0.00000 -0.01741 -0.01747 2.06314 A11 2.07798 0.06520 0.00000 0.02861 0.02880 2.10678 A12 2.12459 -0.03540 0.00000 -0.01120 -0.01133 2.11326 A13 2.10235 0.01713 0.00000 0.01093 0.01098 2.11333 A14 2.07073 -0.00682 0.00000 -0.00359 -0.00362 2.06711 A15 2.11010 -0.01031 0.00000 -0.00734 -0.00736 2.10274 A16 2.10053 0.00187 0.00000 -0.00003 -0.00003 2.10050 A17 2.07699 -0.00087 0.00000 0.00008 0.00009 2.07707 A18 2.10566 -0.00100 0.00000 -0.00006 -0.00005 2.10561 A19 2.10080 0.04825 0.00000 0.05310 0.05388 2.15468 A20 1.88922 0.07060 0.00000 0.04988 0.04986 1.93908 A21 2.10005 -0.06556 0.00000 -0.03172 -0.03168 2.06837 A22 2.29391 -0.00504 0.00000 -0.01816 -0.01818 2.27573 A23 2.10398 -0.04587 0.00000 -0.05766 -0.05811 2.04586 A24 2.67635 -0.05110 0.00000 -0.05891 -0.05888 2.61747 A25 1.27603 0.08477 0.00000 0.10052 0.10153 1.37756 A26 1.22105 0.06805 0.00000 0.08115 0.08116 1.30221 A27 2.65521 -0.06159 0.00000 -0.07340 -0.07367 2.58154 A28 1.91063 -0.05898 0.00000 -0.06716 -0.06418 1.84645 A29 2.10307 -0.03956 0.00000 -0.01633 -0.01665 2.08642 A30 1.87599 0.00089 0.00000 -0.00655 -0.00636 1.86963 A31 1.87869 0.00580 0.00000 -0.00194 -0.00179 1.87690 A32 1.84659 0.02459 0.00000 0.02051 0.02052 1.86711 A33 1.84381 0.02173 0.00000 0.01724 0.01734 1.86115 A34 1.91063 -0.01315 0.00000 -0.01369 -0.01392 1.89671 D1 -0.00019 -0.00145 0.00000 -0.00168 -0.00167 -0.00186 D2 -3.14154 -0.00274 0.00000 -0.00276 -0.00277 3.13888 D3 3.14151 0.00000 0.00000 -0.00026 -0.00025 3.14126 D4 0.00016 -0.00128 0.00000 -0.00134 -0.00135 -0.00119 D5 -0.00005 0.00119 0.00000 0.00115 0.00117 0.00112 D6 -3.14148 0.00099 0.00000 0.00095 0.00096 -3.14052 D7 3.14144 -0.00023 0.00000 -0.00024 -0.00023 3.14121 D8 0.00001 -0.00044 0.00000 -0.00044 -0.00044 -0.00043 D9 0.00030 -0.00069 0.00000 -0.00030 -0.00035 -0.00005 D10 -3.14138 -0.00627 0.00000 -0.00661 -0.00661 3.13520 D11 -3.14153 0.00056 0.00000 0.00076 0.00072 -3.14081 D12 -0.00002 -0.00501 0.00000 -0.00556 -0.00554 -0.00556 D13 -0.00017 0.00306 0.00000 0.00277 0.00279 0.00263 D14 3.14150 0.00047 0.00000 -0.00004 -0.00004 3.14146 D15 3.14150 0.00850 0.00000 0.00893 0.00908 -3.13260 D16 -0.00001 0.00591 0.00000 0.00611 0.00624 0.00623 D17 -3.14158 0.00309 0.00000 0.00325 0.00331 -3.13828 D18 -1.02758 0.00888 0.00000 0.01373 0.01375 -1.01383 D19 1.02902 -0.00304 0.00000 -0.00680 -0.00672 1.02229 D20 -0.00007 -0.00249 0.00000 -0.00307 -0.00304 -0.00311 D21 2.11393 0.00330 0.00000 0.00740 0.00740 2.12134 D22 -2.11266 -0.00862 0.00000 -0.01312 -0.01307 -2.12573 D23 -0.00007 -0.00335 0.00000 -0.00333 -0.00334 -0.00341 D24 -3.14138 -0.00140 0.00000 -0.00121 -0.00120 3.14061 D25 3.14145 -0.00069 0.00000 -0.00044 -0.00049 3.14096 D26 0.00014 0.00127 0.00000 0.00168 0.00165 0.00179 D27 0.00003 -0.00260 0.00000 -0.00280 -0.00285 -0.00283 D28 1.86382 0.00442 0.00000 0.00135 0.00207 1.86589 D29 -2.67606 0.03787 0.00000 0.04729 0.04693 -2.62913 D30 -3.14149 -0.00525 0.00000 -0.00569 -0.00577 3.13592 D31 -1.27770 0.00176 0.00000 -0.00154 -0.00085 -1.27855 D32 0.46561 0.03522 0.00000 0.04440 0.04400 0.50962 D33 0.00018 0.00124 0.00000 0.00138 0.00139 0.00157 D34 -3.14158 0.00144 0.00000 0.00159 0.00160 -3.13998 D35 3.14149 -0.00076 0.00000 -0.00078 -0.00080 3.14069 D36 -0.00027 -0.00056 0.00000 -0.00058 -0.00058 -0.00085 D37 -3.13817 0.00633 0.00000 0.00668 0.00681 -3.13136 D38 -0.00014 0.00771 0.00000 0.00677 0.00691 0.00678 D39 0.00005 -0.00417 0.00000 -0.00361 -0.00379 -0.00375 D40 -2.66670 0.03431 0.00000 0.04085 0.04058 -2.62612 D41 1.97638 0.01952 0.00000 0.01639 0.01730 1.99368 D42 0.00015 -0.00429 0.00000 -0.00335 -0.00333 -0.00318 D43 -2.12818 0.00081 0.00000 -0.00087 -0.00070 -2.12888 D44 2.12973 -0.00518 0.00000 -0.00238 -0.00250 2.12723 D45 3.13724 -0.00242 0.00000 -0.00309 -0.00306 3.13418 D46 1.00891 0.00268 0.00000 -0.00061 -0.00042 1.00848 D47 -1.01637 -0.00330 0.00000 -0.00212 -0.00223 -1.01859 Item Value Threshold Converged? Maximum Force 0.404347 0.000450 NO RMS Force 0.055245 0.000300 NO Maximum Displacement 0.256678 0.001800 NO RMS Displacement 0.050486 0.001200 NO Predicted change in Energy=-1.278033D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.508909 -0.582596 -0.004776 2 6 0 -5.133774 -0.571285 -0.006072 3 6 0 -4.413026 0.652586 -0.005058 4 6 0 -5.134791 1.887229 -0.002720 5 6 0 -6.562418 1.834849 0.001813 6 6 0 -7.228917 0.631666 -0.000129 7 1 0 -7.062090 -1.530575 -0.005881 8 1 0 -4.567077 -1.511781 -0.007112 9 1 0 -7.120494 2.780847 0.004573 10 1 0 -8.326332 0.599886 0.001859 11 8 0 -3.003065 3.125939 0.000946 12 16 0 -2.242402 1.893981 0.006677 13 8 0 -0.800159 2.163704 0.021948 14 6 0 -4.424520 3.169637 -0.001444 15 1 0 -4.105353 4.076003 -0.524183 16 1 0 -5.340579 3.437329 0.523878 17 6 0 -2.956970 0.646119 0.001588 18 1 0 -2.642023 0.094759 0.889798 19 1 0 -2.626462 0.100410 -0.883898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375182 0.000000 3 C 2.432776 1.420330 0.000000 4 C 2.826347 2.458517 1.430138 0.000000 5 C 2.418046 2.798315 2.453095 1.428594 0.000000 6 C 1.411689 2.415937 2.815973 2.441681 1.375454 7 H 1.097577 2.153751 3.432744 3.923758 3.402325 8 H 2.152696 1.098034 2.169844 3.446098 3.896331 9 H 3.418607 3.896660 3.443830 2.177527 1.098348 10 H 2.168257 3.400608 3.913667 3.441396 2.153260 11 O 5.103353 4.267252 2.847017 2.465497 3.786279 12 S 4.933219 3.799702 2.500562 2.892412 4.320423 13 O 6.335038 5.124566 3.916251 4.343511 5.771670 14 C 4.292312 3.807566 2.517080 1.465966 2.520372 15 H 5.267771 4.787836 3.476196 2.474348 3.366988 16 H 4.219510 4.048778 2.982436 1.649989 2.081678 17 C 3.758464 2.494114 1.456086 2.506647 3.796358 18 H 4.026397 2.730388 2.061162 3.197410 4.380174 19 H 4.038904 2.740140 2.066173 3.203266 4.391413 6 7 8 9 10 6 C 0.000000 7 H 2.168675 0.000000 8 H 3.417573 2.495084 0.000000 9 H 2.151919 4.311830 4.994670 0.000000 10 H 1.097877 2.477344 4.311753 2.492116 0.000000 11 O 4.907059 6.177286 4.894349 4.131867 5.892209 12 S 5.143813 5.912456 4.123533 4.958056 6.220041 13 O 6.608824 7.270506 5.263052 6.350418 7.686951 14 C 3.782319 5.389693 4.683592 2.723870 4.672020 15 H 4.679182 6.359611 5.630620 3.323867 5.493339 16 H 3.422301 5.284346 5.037256 1.966912 4.151904 17 C 4.271972 4.646511 2.692406 4.678889 5.369561 18 H 4.703172 4.793844 2.662941 5.296734 5.775375 19 H 4.716553 4.806852 2.670936 5.307584 5.789867 11 12 13 14 15 11 O 0.000000 12 S 1.447882 0.000000 13 O 2.403983 1.467327 0.000000 14 C 1.422129 2.527648 3.761442 0.000000 15 H 1.547069 2.917810 3.857389 1.093902 0.000000 16 H 2.415449 3.499732 4.742307 1.089398 1.741299 17 C 2.480249 1.437983 2.637293 2.919222 3.655041 18 H 3.179380 2.043722 2.902785 3.664216 4.471127 19 H 3.174683 2.039001 2.900539 3.664955 4.256977 16 17 18 19 16 H 0.000000 17 C 3.707457 0.000000 18 H 4.311482 1.091836 0.000000 19 H 4.525848 1.091384 1.773774 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 -2.961704 -1.019622 -0.005763 2 6 0 -1.675638 -1.506606 -0.008261 3 6 0 -0.560916 -0.626417 -0.007306 4 6 0 -0.787083 0.785720 -0.003755 5 6 0 -2.136942 1.253406 0.002006 6 6 0 -3.193607 0.372877 0.000085 7 1 0 -3.820394 -1.703235 -0.006827 8 1 0 -1.487609 -2.588419 -0.010239 9 1 0 -2.314943 2.337227 0.005700 10 1 0 -4.228173 0.740297 0.003021 11 8 0 1.648400 1.169242 -0.001379 12 16 0 1.911807 -0.254470 0.003106 13 8 0 3.353940 -0.524841 0.017237 14 6 0 0.339051 1.724270 -0.002502 15 1 0 0.964184 2.454151 -0.525095 16 1 0 -0.417756 2.304864 0.523750 17 6 0 0.794162 -1.159258 -0.001941 18 1 0 0.888865 -1.787884 0.885734 19 1 0 0.904265 -1.786908 -0.887973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6847222 0.7006881 0.5582998 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5620775341 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000080 -0.000129 -0.002129 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228966269230 A.U. after 19 cycles NFock= 18 Conv=0.96D-08 -V/T= 1.0066 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 -0.014902704 -0.001756376 0.000156033 2 6 0.018737867 0.004245266 0.002976040 3 6 -0.061693631 0.008102970 -0.000803758 4 6 0.011648603 -0.061839804 -0.040810564 5 6 0.007307534 0.005665650 -0.001966879 6 6 -0.005839377 -0.010120477 0.000466648 7 1 0.002547661 0.003653785 -0.000370454 8 1 -0.002950817 0.003138987 -0.000218760 9 1 0.001243215 -0.003817846 -0.000542090 10 1 0.003985215 0.000524199 -0.000153785 11 8 -0.031421206 0.047762783 0.048599154 12 16 0.267239424 0.220296467 -0.014412334 13 8 -0.012454138 -0.027536199 0.004883774 14 6 -0.053823260 0.011277662 -0.012292180 15 1 -0.044206487 0.025877936 -0.044766129 16 1 0.015684874 0.066591241 0.053683100 17 6 -0.114814963 -0.231733657 0.006173157 18 1 0.006266761 -0.031849060 0.020710612 19 1 0.007445428 -0.028483529 -0.021311587 ------------------------------------------------------------------- Cartesian Forces: Max 0.267239424 RMS 0.062437479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.299684368 RMS 0.039058025 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= -1.26D-01 DEPred=-1.28D-01 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3401D-01 Trust test= 9.89D-01 RLast= 3.11D-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)= 0.09968184 RMS(Int)= 0.00693370 Iteration 2 RMS(Cart)= 0.00766697 RMS(Int)= 0.00235734 Iteration 3 RMS(Cart)= 0.00005328 RMS(Int)= 0.00235701 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00235701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59872 0.00519 0.00900 0.00000 0.00879 2.60750 R2 2.66771 -0.01079 -0.01640 0.00000 -0.01651 2.65120 R3 2.07412 -0.00444 -0.00914 0.00000 -0.00914 2.06498 R4 2.68404 -0.00627 -0.00635 0.00000 -0.00646 2.67758 R5 2.07498 -0.00421 -0.00869 0.00000 -0.00869 2.06630 R6 2.70257 0.01673 0.04259 0.00000 0.04215 2.74472 R7 2.75160 0.04661 0.12870 0.00000 0.12705 2.87866 R8 2.69965 0.00048 0.02598 0.00000 0.02619 2.72585 R9 2.77027 0.06985 0.16585 0.00000 0.16690 2.93717 R10 2.59923 0.00555 0.00799 0.00000 0.00809 2.60732 R11 2.07558 -0.00392 -0.00703 0.00000 -0.00703 2.06854 R12 2.07469 -0.00400 -0.00784 0.00000 -0.00784 2.06684 R13 2.73610 0.11423 0.11964 0.00000 0.12029 2.85639 R14 2.68743 0.07648 0.18621 0.00000 0.18784 2.87528 R15 2.77285 -0.01725 -0.00860 0.00000 -0.00860 2.76424 R16 2.71739 0.29968 0.24582 0.00000 0.24468 2.96208 R17 2.06718 0.02994 0.09034 0.00000 0.09034 2.15751 R18 2.05866 0.02906 0.07331 0.00000 0.07331 2.13198 R19 2.06327 0.03474 0.08253 0.00000 0.08253 2.14580 R20 2.06242 0.03379 0.08082 0.00000 0.08082 2.14324 A1 2.09780 -0.00429 -0.00633 0.00000 -0.00667 2.09112 A2 2.10725 0.00177 0.00310 0.00000 0.00326 2.11051 A3 2.07814 0.00252 0.00323 0.00000 0.00340 2.08154 A4 2.11124 0.00631 0.01590 0.00000 0.01557 2.12682 A5 2.10486 -0.00410 -0.00989 0.00000 -0.00973 2.09513 A6 2.06708 -0.00221 -0.00601 0.00000 -0.00585 2.06123 A7 2.08035 0.00274 0.00348 0.00000 0.00424 2.08460 A8 2.09858 -0.02913 -0.05099 0.00000 -0.05028 2.04829 A9 2.10424 0.02637 0.04748 0.00000 0.04589 2.15013 A10 2.06314 -0.01562 -0.03495 0.00000 -0.03535 2.02779 A11 2.10678 0.04910 0.05759 0.00000 0.05886 2.16564 A12 2.11326 -0.03349 -0.02265 0.00000 -0.02354 2.08972 A13 2.11333 0.01158 0.02195 0.00000 0.02225 2.13558 A14 2.06711 -0.00489 -0.00724 0.00000 -0.00739 2.05972 A15 2.10274 -0.00669 -0.01472 0.00000 -0.01488 2.08786 A16 2.10050 -0.00072 -0.00006 0.00000 -0.00009 2.10041 A17 2.07707 0.00079 0.00017 0.00000 0.00018 2.07726 A18 2.10561 -0.00006 -0.00011 0.00000 -0.00009 2.10552 A19 2.15468 0.03514 0.10776 0.00000 0.11249 2.26717 A20 1.93908 0.06184 0.09972 0.00000 0.09966 2.03874 A21 2.06837 -0.05494 -0.06336 0.00000 -0.06323 2.00513 A22 2.27573 -0.00690 -0.03636 0.00000 -0.03642 2.23930 A23 2.04586 -0.02455 -0.11623 0.00000 -0.11886 1.92701 A24 2.61747 -0.04978 -0.11776 0.00000 -0.11531 2.50216 A25 1.37756 0.06211 0.20306 0.00000 0.20800 1.58556 A26 1.30221 0.04815 0.16233 0.00000 0.16123 1.46344 A27 2.58154 -0.05503 -0.14734 0.00000 -0.14640 2.43514 A28 1.84645 -0.03425 -0.12836 0.00000 -0.11020 1.73626 A29 2.08642 -0.03117 -0.03330 0.00000 -0.03539 2.05103 A30 1.86963 0.00103 -0.01271 0.00000 -0.01142 1.85821 A31 1.87690 0.00570 -0.00359 0.00000 -0.00257 1.87433 A32 1.86711 0.01910 0.04105 0.00000 0.04105 1.90816 A33 1.86115 0.01644 0.03468 0.00000 0.03535 1.89650 A34 1.89671 -0.01088 -0.02785 0.00000 -0.02923 1.86748 D1 -0.00186 -0.00141 -0.00334 0.00000 -0.00335 -0.00521 D2 3.13888 -0.00270 -0.00553 0.00000 -0.00576 3.13311 D3 3.14126 0.00005 -0.00050 0.00000 -0.00036 3.14089 D4 -0.00119 -0.00125 -0.00269 0.00000 -0.00278 -0.00397 D5 0.00112 0.00127 0.00234 0.00000 0.00254 0.00366 D6 -3.14052 0.00106 0.00192 0.00000 0.00203 -3.13849 D7 3.14121 -0.00017 -0.00046 0.00000 -0.00039 3.14081 D8 -0.00043 -0.00038 -0.00088 0.00000 -0.00090 -0.00133 D9 -0.00005 -0.00084 -0.00070 0.00000 -0.00113 -0.00118 D10 3.13520 -0.00615 -0.01322 0.00000 -0.01357 3.12163 D11 -3.14081 0.00043 0.00144 0.00000 0.00124 -3.13957 D12 -0.00556 -0.00488 -0.01108 0.00000 -0.01120 -0.01675 D13 0.00263 0.00311 0.00559 0.00000 0.00597 0.00860 D14 3.14146 0.00013 -0.00009 0.00000 0.00001 3.14146 D15 -3.13260 0.00865 0.01816 0.00000 0.01954 -3.11306 D16 0.00623 0.00567 0.01248 0.00000 0.01358 0.01980 D17 -3.13828 0.00309 0.00661 0.00000 0.00726 -3.13102 D18 -1.01383 0.00759 0.02750 0.00000 0.02780 -0.98603 D19 1.02229 -0.00168 -0.01345 0.00000 -0.01282 1.00947 D20 -0.00311 -0.00238 -0.00608 0.00000 -0.00585 -0.00897 D21 2.12134 0.00212 0.01480 0.00000 0.01469 2.13602 D22 -2.12573 -0.00715 -0.02614 0.00000 -0.02593 -2.15166 D23 -0.00341 -0.00332 -0.00667 0.00000 -0.00694 -0.01035 D24 3.14061 -0.00152 -0.00240 0.00000 -0.00243 3.13818 D25 3.14096 -0.00046 -0.00097 0.00000 -0.00139 3.13957 D26 0.00179 0.00134 0.00330 0.00000 0.00312 0.00491 D27 -0.00283 -0.00227 -0.00571 0.00000 -0.00634 -0.00917 D28 1.86589 0.00531 0.00414 0.00000 0.00962 1.87550 D29 -2.62913 0.03490 0.09385 0.00000 0.09263 -2.53650 D30 3.13592 -0.00530 -0.01155 0.00000 -0.01252 3.12341 D31 -1.27855 0.00228 -0.00170 0.00000 0.00344 -1.27511 D32 0.50962 0.03186 0.08801 0.00000 0.08645 0.59607 D33 0.00157 0.00117 0.00277 0.00000 0.00283 0.00440 D34 -3.13998 0.00138 0.00320 0.00000 0.00335 -3.13663 D35 3.14069 -0.00067 -0.00159 0.00000 -0.00174 3.13895 D36 -0.00085 -0.00045 -0.00116 0.00000 -0.00122 -0.00208 D37 -3.13136 0.00688 0.01362 0.00000 0.01477 -3.11659 D38 0.00678 0.00723 0.01382 0.00000 0.01533 0.02210 D39 -0.00375 -0.00447 -0.00759 0.00000 -0.00896 -0.01271 D40 -2.62612 0.03584 0.08116 0.00000 0.07939 -2.54673 D41 1.99368 0.01753 0.03459 0.00000 0.04271 2.03639 D42 -0.00318 -0.00361 -0.00666 0.00000 -0.00684 -0.01002 D43 -2.12888 0.00079 -0.00140 0.00000 -0.00047 -2.12935 D44 2.12723 -0.00390 -0.00501 0.00000 -0.00590 2.12133 D45 3.13418 -0.00306 -0.00612 0.00000 -0.00590 3.12828 D46 1.00848 0.00135 -0.00085 0.00000 0.00046 1.00894 D47 -1.01859 -0.00334 -0.00446 0.00000 -0.00497 -1.02356 Item Value Threshold Converged? Maximum Force 0.299684 0.000450 NO RMS Force 0.039058 0.000300 NO Maximum Displacement 0.532935 0.001800 NO RMS Displacement 0.101125 0.001200 NO Predicted change in Energy=-1.135936D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.526399 -0.608048 -0.015402 2 6 0 -5.146998 -0.573928 -0.019965 3 6 0 -4.429109 0.647656 -0.016557 4 6 0 -5.157961 1.903969 -0.009521 5 6 0 -6.596942 1.804918 0.004657 6 6 0 -7.253739 0.591552 -0.000801 7 1 0 -7.064613 -1.559046 -0.018780 8 1 0 -4.576349 -1.506642 -0.023308 9 1 0 -7.176149 2.733706 0.013556 10 1 0 -8.346631 0.549323 0.005632 11 8 0 -2.966756 3.160428 0.003889 12 16 0 -2.110490 1.914965 0.023380 13 8 0 -0.661395 2.111065 0.060495 14 6 0 -4.481535 3.303335 -0.005097 15 1 0 -4.268346 4.219894 -0.651597 16 1 0 -5.308126 3.719346 0.640272 17 6 0 -2.908143 0.565762 0.004845 18 1 0 -2.631626 -0.046941 0.920001 19 1 0 -2.588054 -0.032605 -0.903892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379831 0.000000 3 C 2.444467 1.416914 0.000000 4 C 2.860575 2.477943 1.452444 0.000000 5 C 2.414080 2.786010 2.457479 1.442456 0.000000 6 C 1.402953 2.407710 2.825230 2.472812 1.379735 7 H 1.092740 2.155853 3.437356 3.953211 3.396398 8 H 2.147145 1.093438 2.159335 3.459874 3.879434 9 H 3.404457 3.880595 3.449454 2.182219 1.094626 10 H 2.157126 3.391165 3.918818 3.464522 2.153586 11 O 5.183902 4.324285 2.907390 2.525915 3.875004 12 S 5.085995 3.926429 2.642661 3.047668 4.487840 13 O 6.465107 5.228412 4.042669 4.501876 5.943699 14 C 4.413671 3.933984 2.656221 1.554284 2.592353 15 H 5.367735 4.914440 3.631805 2.562653 3.418353 16 H 4.543175 4.346732 3.261805 1.934005 2.393760 17 C 3.803947 2.512365 1.523319 2.617762 3.891368 18 H 4.044636 2.736484 2.142557 3.324519 4.471125 19 H 4.078126 2.760896 2.153973 3.339855 4.502569 6 7 8 9 10 6 C 0.000000 7 H 2.158973 0.000000 8 H 3.401668 2.488819 0.000000 9 H 2.143606 4.294322 4.974019 0.000000 10 H 1.093726 2.467668 4.294514 2.478228 0.000000 11 O 4.997736 6.250310 4.936909 4.230978 5.980044 12 S 5.310839 6.050938 4.217823 5.131406 6.383944 13 O 6.765476 7.380866 5.331200 6.544609 7.842505 14 C 3.878002 5.505926 4.810946 2.754228 4.745910 15 H 4.743519 6.451024 5.769127 3.332643 5.526070 16 H 3.738914 5.601876 5.318532 2.203127 4.436702 17 C 4.345676 4.668148 2.660556 4.787058 5.438512 18 H 4.755994 4.776938 2.608161 5.404288 5.818322 19 H 4.793095 4.811758 2.627076 5.435512 5.858931 11 12 13 14 15 11 O 0.000000 12 S 1.511539 0.000000 13 O 2.533585 1.462774 0.000000 14 C 1.521531 2.747769 4.002408 0.000000 15 H 1.801740 3.228720 4.238434 1.141706 0.000000 16 H 2.489857 3.723066 4.951244 1.128193 1.732229 17 C 2.595328 1.567463 2.727441 3.157525 3.953953 18 H 3.352430 2.219141 3.045907 3.937298 4.832665 19 H 3.341098 2.209282 3.039305 3.939745 4.579386 16 17 18 19 16 H 0.000000 17 C 4.013574 0.000000 18 H 4.628911 1.135508 0.000000 19 H 4.884707 1.134152 1.824470 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 -3.001767 -1.062264 -0.004865 2 6 0 -1.698116 -1.514230 -0.017345 3 6 0 -0.597293 -0.622138 -0.019569 4 6 0 -0.839031 0.810016 -0.009952 5 6 0 -2.221197 1.222072 0.012564 6 6 0 -3.261940 0.316246 0.012379 7 1 0 -3.839410 -1.764001 -0.003977 8 1 0 -1.490978 -2.587855 -0.022773 9 1 0 -2.437694 2.295018 0.023602 10 1 0 -4.300130 0.660103 0.025104 11 8 0 1.653736 1.217890 -0.010629 12 16 0 2.018747 -0.248825 0.005539 13 8 0 3.444727 -0.573590 0.034136 14 6 0 0.285340 1.883136 -0.011147 15 1 0 0.802781 2.667184 -0.660005 16 1 0 -0.339023 2.562158 0.638406 17 6 0 0.798372 -1.232429 -0.006747 18 1 0 0.847658 -1.903953 0.907585 19 1 0 0.882936 -1.904308 -0.916543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805881 0.6642631 0.5267565 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 337.7268452567 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000037 -0.000383 -0.004387 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.966131234052E-01 A.U. after 19 cycles NFock= 18 Conv=0.75D-08 -V/T= 1.0028 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 -0.008921246 -0.001115093 0.000235181 2 6 0.017853026 0.007054293 0.002186871 3 6 -0.011795365 0.032433976 0.000164330 4 6 0.016084394 -0.017781782 -0.028541341 5 6 0.031363357 0.016625924 -0.001230804 6 6 -0.003781916 -0.005696498 0.000569029 7 1 0.001751888 0.001057443 -0.000368789 8 1 -0.001610918 0.000756911 -0.000269682 9 1 0.001647437 -0.001938707 -0.000340657 10 1 0.001804988 0.001203046 -0.000051740 11 8 -0.080998476 0.024386010 0.034167950 12 16 0.150841138 0.134084357 -0.012020592 13 8 -0.023812154 -0.026165176 0.004442315 14 6 -0.009199420 -0.018247309 -0.009787089 15 1 -0.027613034 -0.024366060 -0.016655303 16 1 0.037042873 0.017372637 0.023868726 17 6 -0.086796037 -0.129196142 0.004612573 18 1 -0.001918462 -0.006234935 -0.005996215 19 1 -0.001942072 -0.004232896 0.005015238 ------------------------------------------------------------------- Cartesian Forces: Max 0.150841138 RMS 0.038295989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144996279 RMS 0.020350226 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 --- 0.01805 0.01816 0.01826 0.02015 0.02023 Eigenvalues --- 0.02128 0.02159 0.02201 0.02289 0.02420 Eigenvalues --- 0.04277 0.04676 0.05819 0.06243 0.06552 Eigenvalues --- 0.08442 0.11103 0.11364 0.12084 0.12737 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.21999 Eigenvalues --- 0.22170 0.22587 0.23725 0.24264 0.24578 Eigenvalues --- 0.25100 0.33642 0.33655 0.33680 0.33686 Eigenvalues --- 0.37061 0.37230 0.37230 0.37304 0.39103 Eigenvalues --- 0.39907 0.40536 0.41953 0.42484 0.44889 Eigenvalues --- 0.48486 0.49799 0.55720 0.78279 0.88380 Eigenvalues --- 1.15776 RFO step: Lambda=-1.01220376D-01 EMin= 1.80532653D-02 Quartic linear search produced a step of 0.69521. Iteration 1 RMS(Cart)= 0.09517480 RMS(Int)= 0.02114366 Iteration 2 RMS(Cart)= 0.02779683 RMS(Int)= 0.00681124 Iteration 3 RMS(Cart)= 0.00155023 RMS(Int)= 0.00666893 Iteration 4 RMS(Cart)= 0.00001815 RMS(Int)= 0.00666892 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00666892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60750 0.00422 0.00611 0.01177 0.01774 2.62524 R2 2.65120 -0.00413 -0.01148 0.00105 -0.01048 2.64072 R3 2.06498 -0.00178 -0.00635 -0.00285 -0.00921 2.05577 R4 2.67758 -0.01023 -0.00449 -0.02655 -0.03113 2.64645 R5 2.06630 -0.00149 -0.00604 -0.00196 -0.00800 2.05830 R6 2.74472 -0.02852 0.02931 -0.10723 -0.07872 2.66600 R7 2.87866 -0.01683 0.08833 -0.06991 0.01724 2.89590 R8 2.72585 -0.02887 0.01821 -0.08706 -0.06872 2.65713 R9 2.93717 -0.02795 0.11603 -0.13788 -0.02160 2.91557 R10 2.60732 0.00369 0.00562 0.00693 0.01265 2.61997 R11 2.06854 -0.00252 -0.00489 -0.00571 -0.01060 2.05794 R12 2.06684 -0.00185 -0.00545 -0.00337 -0.00882 2.05802 R13 2.85639 0.04482 0.08363 0.02519 0.10972 2.96611 R14 2.87528 -0.02729 0.13059 -0.11029 0.02152 2.89680 R15 2.76424 -0.02698 -0.00598 -0.03526 -0.04124 2.72300 R16 2.96208 0.14500 0.17011 0.07796 0.24767 3.20975 R17 2.15751 -0.01529 0.06280 -0.06695 -0.00415 2.15336 R18 2.13198 -0.00708 0.05097 -0.04236 0.00860 2.14058 R19 2.14580 -0.00194 0.05737 -0.02979 0.02758 2.17338 R20 2.14324 -0.00233 0.05619 -0.03036 0.02582 2.16906 A1 2.09112 -0.00640 -0.00464 -0.01312 -0.01805 2.07307 A2 2.11051 0.00216 0.00227 0.00100 0.00340 2.11391 A3 2.08154 0.00424 0.00236 0.01210 0.01460 2.09614 A4 2.12682 -0.00123 0.01083 -0.01032 0.00019 2.12701 A5 2.09513 -0.00041 -0.00676 0.00037 -0.00625 2.08889 A6 2.06123 0.00163 -0.00406 0.00994 0.00603 2.06726 A7 2.08460 0.00355 0.00295 0.00415 0.00764 2.09223 A8 2.04829 -0.01533 -0.03496 -0.02493 -0.05937 1.98892 A9 2.15013 0.01171 0.03191 0.02035 0.05062 2.20075 A10 2.02779 0.00559 -0.02457 0.04122 0.01651 2.04430 A11 2.16564 0.02411 0.04092 0.01777 0.05872 2.22436 A12 2.08972 -0.02972 -0.01637 -0.05913 -0.07560 2.01412 A13 2.13558 0.00295 0.01547 -0.00829 0.00727 2.14285 A14 2.05972 -0.00186 -0.00514 0.00105 -0.00414 2.05558 A15 2.08786 -0.00109 -0.01034 0.00720 -0.00322 2.08465 A16 2.10041 -0.00448 -0.00006 -0.01377 -0.01390 2.08652 A17 2.07726 0.00341 0.00013 0.01316 0.01331 2.09057 A18 2.10552 0.00107 -0.00007 0.00061 0.00058 2.10609 A19 2.26717 0.01227 0.07820 0.02199 0.10433 2.37150 A20 2.03874 0.05004 0.06928 0.14080 0.20936 2.24811 A21 2.00513 -0.03719 -0.04396 -0.07064 -0.11344 1.89169 A22 2.23930 -0.01285 -0.02532 -0.07021 -0.09613 2.14318 A23 1.92701 0.00543 -0.08263 0.01832 -0.06797 1.85903 A24 2.50216 -0.04205 -0.08016 -0.21755 -0.28393 2.21823 A25 1.58556 0.02799 0.14460 0.12971 0.29007 1.87563 A26 1.46344 0.01831 0.11209 0.09697 0.21228 1.67572 A27 2.43514 -0.04140 -0.10178 -0.22387 -0.31905 2.11609 A28 1.73626 -0.00058 -0.07661 0.03119 0.00565 1.74191 A29 2.05103 -0.01647 -0.02460 -0.00819 -0.03332 2.01771 A30 1.85821 0.00094 -0.00794 -0.01218 -0.01851 1.83971 A31 1.87433 0.00424 -0.00178 -0.00131 -0.00289 1.87144 A32 1.90816 0.00954 0.02854 0.02563 0.05304 1.96120 A33 1.89650 0.00817 0.02458 0.01835 0.04367 1.94017 A34 1.86748 -0.00622 -0.02032 -0.02569 -0.04776 1.81972 D1 -0.00521 -0.00110 -0.00233 -0.00646 -0.00850 -0.01371 D2 3.13311 -0.00223 -0.00401 -0.01016 -0.01418 3.11893 D3 3.14089 0.00010 -0.00025 -0.00127 -0.00131 3.13958 D4 -0.00397 -0.00103 -0.00193 -0.00497 -0.00700 -0.01096 D5 0.00366 0.00115 0.00177 0.00560 0.00760 0.01126 D6 -3.13849 0.00092 0.00141 0.00463 0.00589 -3.13260 D7 3.14081 -0.00003 -0.00027 0.00047 0.00046 3.14127 D8 -0.00133 -0.00026 -0.00063 -0.00050 -0.00125 -0.00259 D9 -0.00118 -0.00090 -0.00079 -0.00226 -0.00384 -0.00502 D10 3.12163 -0.00515 -0.00943 -0.02671 -0.03614 3.08549 D11 -3.13957 0.00022 0.00086 0.00139 0.00180 -3.13777 D12 -0.01675 -0.00404 -0.00778 -0.02306 -0.03050 -0.04726 D13 0.00860 0.00276 0.00415 0.01151 0.01654 0.02514 D14 3.14146 -0.00021 0.00000 -0.00688 -0.00710 3.13436 D15 -3.11306 0.00759 0.01358 0.03799 0.05438 -3.05868 D16 0.01980 0.00462 0.00944 0.01960 0.03074 0.05054 D17 -3.13102 0.00280 0.00505 0.01357 0.02012 -3.11089 D18 -0.98603 0.00482 0.01933 0.03190 0.05220 -0.93383 D19 1.00947 0.00011 -0.00891 -0.00399 -0.01174 0.99773 D20 -0.00897 -0.00174 -0.00407 -0.01210 -0.01515 -0.02412 D21 2.13602 0.00028 0.01021 0.00624 0.01693 2.15295 D22 -2.15166 -0.00443 -0.01803 -0.02965 -0.04701 -2.19867 D23 -0.01035 -0.00278 -0.00482 -0.01259 -0.01778 -0.02813 D24 3.13818 -0.00143 -0.00169 -0.00705 -0.00878 3.12940 D25 3.13957 -0.00022 -0.00096 0.00457 0.00235 -3.14127 D26 0.00491 0.00113 0.00217 0.01011 0.01134 0.01626 D27 -0.00917 -0.00164 -0.00441 -0.00924 -0.01520 -0.02437 D28 1.87550 0.00610 0.00669 0.02005 0.04042 1.91593 D29 -2.53650 0.02646 0.06440 0.16324 0.21996 -2.31654 D30 3.12341 -0.00453 -0.00870 -0.02776 -0.03807 3.08533 D31 -1.27511 0.00321 0.00239 0.00153 0.01755 -1.25756 D32 0.59607 0.02357 0.06010 0.14472 0.19708 0.79315 D33 0.00440 0.00083 0.00197 0.00405 0.00566 0.01006 D34 -3.13663 0.00106 0.00233 0.00504 0.00738 -3.12925 D35 3.13895 -0.00054 -0.00121 -0.00160 -0.00348 3.13547 D36 -0.00208 -0.00032 -0.00085 -0.00061 -0.00176 -0.00384 D37 -3.11659 0.00651 0.01027 0.03011 0.04414 -3.07245 D38 0.02210 0.00624 0.01066 0.01317 0.02518 0.04728 D39 -0.01271 -0.00452 -0.00623 -0.00825 -0.01614 -0.02885 D40 -2.54673 0.03168 0.05519 0.18128 0.22121 -2.32553 D41 2.03639 0.01301 0.02969 0.02976 0.08316 2.11954 D42 -0.01002 -0.00270 -0.00475 -0.00248 -0.00710 -0.01713 D43 -2.12935 0.00019 -0.00033 -0.00129 -0.00052 -2.12987 D44 2.12133 -0.00222 -0.00410 0.00499 0.00003 2.12135 D45 3.12828 -0.00289 -0.00410 -0.02133 -0.02407 3.10421 D46 1.00894 0.00000 0.00032 -0.02014 -0.01748 0.99146 D47 -1.02356 -0.00241 -0.00345 -0.01386 -0.01694 -1.04050 Item Value Threshold Converged? Maximum Force 0.144996 0.000450 NO RMS Force 0.020350 0.000300 NO Maximum Displacement 0.636680 0.001800 NO RMS Displacement 0.112186 0.001200 NO Predicted change in Energy=-7.009210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.510097 -0.598406 -0.036273 2 6 0 -5.122183 -0.541060 -0.054465 3 6 0 -4.432375 0.677696 -0.048492 4 6 0 -5.150772 1.891727 -0.029531 5 6 0 -6.553574 1.806051 0.014045 6 6 0 -7.232327 0.597167 0.005445 7 1 0 -7.033525 -1.552048 -0.043040 8 1 0 -4.544277 -1.464245 -0.065512 9 1 0 -7.118279 2.736829 0.040769 10 1 0 -8.320824 0.571047 0.028711 11 8 0 -3.048513 3.177466 0.017685 12 16 0 -2.031048 1.983186 0.063494 13 8 0 -0.594218 2.024322 0.164309 14 6 0 -4.574259 3.322707 -0.011495 15 1 0 -4.605262 4.086861 -0.856238 16 1 0 -5.124866 3.900957 0.791980 17 6 0 -2.908118 0.529709 0.007407 18 1 0 -2.699553 -0.142711 0.916853 19 1 0 -2.595293 -0.108545 -0.893846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 2.438342 1.400442 0.000000 4 C 2.837001 2.433083 1.410789 0.000000 5 C 2.405377 2.750001 2.403452 1.406092 0.000000 6 C 1.397410 2.398303 2.801629 2.451526 1.386426 7 H 1.087867 2.162280 3.426042 3.924860 3.392704 8 H 2.148250 1.089205 2.144929 3.410524 3.839068 9 H 3.391108 3.839014 3.385569 2.142481 1.089015 10 H 2.156519 3.387477 3.890677 3.434649 2.156066 11 O 5.122762 4.258257 2.858025 2.464721 3.763808 12 S 5.170730 3.992599 2.735547 3.122450 4.526264 13 O 6.474300 5.208793 4.073100 4.562603 5.965246 14 C 4.373010 3.902661 2.649073 1.542854 2.493709 15 H 5.123716 4.725220 3.507813 2.408244 3.123365 16 H 4.780078 4.521946 3.402257 2.170843 2.652362 17 C 3.774759 2.460175 1.532444 2.624110 3.862440 18 H 3.954283 2.640318 2.146539 3.323109 4.412053 19 H 4.037460 2.697556 2.169717 3.358363 4.489759 6 7 8 9 10 6 C 0.000000 7 H 2.158935 0.000000 8 H 3.388225 2.490898 0.000000 9 H 2.142990 4.290532 4.928063 0.000000 10 H 1.089059 2.483912 4.291107 2.477271 0.000000 11 O 4.915526 6.184845 4.877470 4.093616 5.881395 12 S 5.383096 6.126500 4.268224 5.142802 6.446443 13 O 6.791650 7.368724 5.275025 6.564016 7.863259 14 C 3.807122 5.460057 4.787351 2.611134 4.648655 15 H 4.452182 6.193145 5.607472 2.990395 5.191289 16 H 3.996881 5.837423 5.464227 2.427594 4.678144 17 C 4.324735 4.621173 2.580346 4.753730 5.412905 18 H 4.682320 4.657353 2.472751 5.346439 5.735584 19 H 4.775860 4.743994 2.514478 5.424672 5.839063 11 12 13 14 15 11 O 0.000000 12 S 1.569598 0.000000 13 O 2.715659 1.440950 0.000000 14 C 1.532922 2.875390 4.190160 0.000000 15 H 2.003549 3.449338 4.624290 1.139510 0.000000 16 H 2.331140 3.712176 4.943936 1.132745 1.738151 17 C 2.651496 1.698526 2.759098 3.252264 4.034787 18 H 3.457434 2.386327 3.113646 4.047898 4.966372 19 H 3.440083 2.368588 3.110164 4.058121 4.652185 16 17 18 19 16 H 0.000000 17 C 4.110333 0.000000 18 H 4.716883 1.150104 0.000000 19 H 5.031586 1.147818 1.814021 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 -2.984661 -1.102702 0.004190 2 6 0 -1.659754 -1.518202 -0.039469 3 6 0 -0.598437 -0.604617 -0.053789 4 6 0 -0.863422 0.780852 -0.029623 5 6 0 -2.211431 1.174727 0.039867 6 6 0 -3.259058 0.266692 0.051297 7 1 0 -3.799789 -1.823079 0.013006 8 1 0 -1.428440 -2.582448 -0.055047 9 1 0 -2.427456 2.241651 0.070832 10 1 0 -4.291591 0.610298 0.094414 11 8 0 1.550288 1.279702 -0.028683 12 16 0 2.104583 -0.188347 0.006373 13 8 0 3.472316 -0.635657 0.080917 14 6 0 0.163301 1.932474 -0.031193 15 1 0 0.376353 2.662142 -0.880119 16 1 0 -0.143775 2.662817 0.778385 17 6 0 0.786732 -1.259470 -0.024520 18 1 0 0.773011 -1.962879 0.885298 19 1 0 0.847915 -1.965842 -0.927173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4077134 0.6603465 0.5217667 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 336.7368244101 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000170 -0.001196 -0.007462 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851182564037E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0002 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 -0.002247688 -0.000471377 0.000416618 2 6 -0.000088937 -0.007892273 0.000134297 3 6 0.026103621 0.013535237 0.002814617 4 6 0.008913489 0.021919741 -0.009075820 5 6 0.000078170 0.010892674 -0.002311864 6 6 -0.004728478 -0.003996683 -0.000107164 7 1 0.000803055 -0.000524106 -0.000296951 8 1 -0.001167646 -0.002101132 -0.000429972 9 1 -0.002668517 0.000801980 0.000206091 10 1 0.000000715 0.000837338 0.000179145 11 8 -0.064988143 0.011796524 0.016041252 12 16 0.058824148 0.075601280 -0.006459414 13 8 -0.016613532 -0.021301485 0.002738578 14 6 0.026912351 -0.015797105 -0.007370250 15 1 -0.008908732 -0.026648909 0.003381588 16 1 0.027033572 -0.009417291 0.000092097 17 6 -0.045796742 -0.065891057 0.000634816 18 1 0.000698178 0.009294668 -0.014010695 19 1 -0.002158885 0.009361978 0.013423030 ------------------------------------------------------------------- Cartesian Forces: Max 0.075601280 RMS 0.021348754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054964157 RMS 0.011463878 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= -8.81D-02 DEPred=-7.01D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4613D+00 Trust test= 1.26D+00 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01819 0.01828 0.02010 0.02024 Eigenvalues --- 0.02127 0.02156 0.02204 0.02287 0.02448 Eigenvalues --- 0.04164 0.05508 0.05750 0.06776 0.07324 Eigenvalues --- 0.08461 0.08819 0.11905 0.12056 0.12497 Eigenvalues --- 0.15997 0.15999 0.16000 0.16015 0.21136 Eigenvalues --- 0.22001 0.22602 0.23637 0.24543 0.24727 Eigenvalues --- 0.25605 0.33647 0.33672 0.33682 0.33687 Eigenvalues --- 0.37216 0.37230 0.37243 0.38402 0.39390 Eigenvalues --- 0.40222 0.40636 0.42060 0.43834 0.45460 Eigenvalues --- 0.48415 0.49836 0.57079 0.68873 0.88472 Eigenvalues --- 1.14452 RFO step: Lambda=-3.35227882D-02 EMin= 1.80712212D-02 Quartic linear search produced a step of 0.59100. Iteration 1 RMS(Cart)= 0.08009217 RMS(Int)= 0.01391063 Iteration 2 RMS(Cart)= 0.01714150 RMS(Int)= 0.00569885 Iteration 3 RMS(Cart)= 0.00048247 RMS(Int)= 0.00568530 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00568530 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00568530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00416 0.01048 0.00815 0.01870 2.64394 R2 2.64072 0.00336 -0.00619 0.01230 0.00626 2.64698 R3 2.05577 0.00007 -0.00544 0.00147 -0.00398 2.05179 R4 2.64645 0.01030 -0.01840 0.04684 0.02835 2.67480 R5 2.05830 0.00117 -0.00473 0.00561 0.00088 2.05918 R6 2.66600 -0.00522 -0.04652 0.02455 -0.02308 2.64292 R7 2.89590 -0.02083 0.01019 -0.03012 -0.02022 2.87567 R8 2.65713 0.00407 -0.04061 0.05211 0.01144 2.66857 R9 2.91557 -0.03300 -0.01277 -0.05980 -0.07332 2.84226 R10 2.61997 0.00567 0.00747 0.01323 0.02080 2.64076 R11 2.05794 0.00207 -0.00627 0.01119 0.00493 2.06287 R12 2.05802 -0.00002 -0.00521 0.00137 -0.00385 2.05418 R13 2.96611 0.00552 0.06484 -0.00435 0.06127 3.02738 R14 2.89680 -0.05038 0.01272 -0.10011 -0.08711 2.80969 R15 2.72300 -0.01698 -0.02437 -0.01392 -0.03830 2.68471 R16 3.20975 0.05496 0.14638 0.02469 0.17176 3.38151 R17 2.15336 -0.02014 -0.00245 -0.04345 -0.04591 2.10745 R18 2.14058 -0.01788 0.00508 -0.04714 -0.04205 2.09852 R19 2.17338 -0.01639 0.01630 -0.04710 -0.03080 2.14258 R20 2.16906 -0.01633 0.01526 -0.04665 -0.03139 2.13767 A1 2.07307 0.00159 -0.01067 0.01896 0.00822 2.08129 A2 2.11391 -0.00179 0.00201 -0.01424 -0.01220 2.10171 A3 2.09614 0.00019 0.00863 -0.00468 0.00398 2.10012 A4 2.12701 -0.00167 0.00011 -0.00417 -0.00440 2.12260 A5 2.08889 -0.00134 -0.00369 -0.01265 -0.01616 2.07272 A6 2.06726 0.00301 0.00356 0.01684 0.02057 2.08783 A7 2.09223 -0.00202 0.00451 -0.01815 -0.01353 2.07870 A8 1.98892 0.00359 -0.03509 0.03397 -0.00021 1.98871 A9 2.20075 -0.00165 0.02992 -0.01571 0.01281 2.21356 A10 2.04430 0.00568 0.00976 0.01875 0.02906 2.07336 A11 2.22436 -0.00073 0.03470 -0.04321 -0.01058 2.21378 A12 2.01412 -0.00496 -0.04468 0.02485 -0.01843 1.99568 A13 2.14285 -0.00300 0.00430 -0.01865 -0.01465 2.12820 A14 2.05558 0.00342 -0.00245 0.02673 0.02443 2.08001 A15 2.08465 -0.00043 -0.00190 -0.00806 -0.00983 2.07482 A16 2.08652 -0.00062 -0.00821 0.00330 -0.00498 2.08154 A17 2.09057 0.00117 0.00787 0.00175 0.00964 2.10022 A18 2.10609 -0.00056 0.00034 -0.00504 -0.00467 2.10142 A19 2.37150 -0.00194 0.06166 -0.03083 0.03132 2.40282 A20 2.24811 0.03537 0.12374 0.11136 0.23331 2.48142 A21 1.89169 -0.01414 -0.06705 -0.01469 -0.08023 1.81146 A22 2.14318 -0.02125 -0.05681 -0.09720 -0.15462 1.98856 A23 1.85903 0.02169 -0.04017 0.08154 0.04192 1.90095 A24 2.21823 -0.02293 -0.16781 -0.09520 -0.24912 1.96911 A25 1.87563 0.00416 0.17143 0.00546 0.18944 2.06506 A26 1.67572 0.00117 0.12546 0.03166 0.16784 1.84355 A27 2.11609 -0.02363 -0.18856 -0.11076 -0.29059 1.82551 A28 1.74191 0.01171 0.00334 0.05685 0.10072 1.84262 A29 2.01771 -0.00335 -0.01970 0.02272 0.00346 2.02117 A30 1.83971 0.00304 -0.01094 0.02096 0.01214 1.85184 A31 1.87144 0.00379 -0.00171 0.01982 0.01622 1.88767 A32 1.96120 -0.00111 0.03135 -0.03420 -0.00405 1.95715 A33 1.94017 -0.00064 0.02581 -0.02958 -0.00327 1.93690 A34 1.81972 -0.00121 -0.02823 0.00234 -0.02663 1.79309 D1 -0.01371 -0.00035 -0.00502 0.00204 -0.00252 -0.01623 D2 3.11893 -0.00075 -0.00838 0.00555 -0.00225 3.11667 D3 3.13958 0.00002 -0.00077 -0.00177 -0.00247 3.13711 D4 -0.01096 -0.00038 -0.00413 0.00173 -0.00221 -0.01317 D5 0.01126 0.00050 0.00449 0.00029 0.00469 0.01595 D6 -3.13260 0.00039 0.00348 0.00044 0.00356 -3.12904 D7 3.14127 0.00012 0.00027 0.00400 0.00454 -3.13738 D8 -0.00259 0.00001 -0.00074 0.00415 0.00340 0.00082 D9 -0.00502 -0.00054 -0.00227 -0.00216 -0.00480 -0.00983 D10 3.08549 -0.00221 -0.02136 -0.00031 -0.02033 3.06516 D11 -3.13777 -0.00012 0.00106 -0.00548 -0.00489 3.14053 D12 -0.04726 -0.00179 -0.01803 -0.00363 -0.02042 -0.06767 D13 0.02514 0.00129 0.00978 0.00001 0.01001 0.03515 D14 3.13436 0.00061 -0.00420 0.01604 0.01182 -3.13701 D15 -3.05868 0.00301 0.03214 -0.00361 0.02831 -3.03037 D16 0.05054 0.00234 0.01817 0.01241 0.03012 0.08066 D17 -3.11089 0.00133 0.01189 -0.00504 0.00718 -3.10372 D18 -0.93383 0.00001 0.03085 -0.01790 0.01378 -0.92004 D19 0.99773 0.00153 -0.00694 0.00202 -0.00414 0.99359 D20 -0.02412 -0.00046 -0.00895 -0.00300 -0.01073 -0.03485 D21 2.15295 -0.00178 0.01000 -0.01586 -0.00412 2.14883 D22 -2.19867 -0.00026 -0.02778 0.00406 -0.02205 -2.22072 D23 -0.02813 -0.00114 -0.01051 0.00237 -0.00796 -0.03609 D24 3.12940 -0.00063 -0.00519 0.00048 -0.00461 3.12479 D25 -3.14127 -0.00060 0.00139 -0.01044 -0.00957 3.13235 D26 0.01626 -0.00009 0.00670 -0.01233 -0.00621 0.01004 D27 -0.02437 -0.00153 -0.00898 -0.01657 -0.02681 -0.05117 D28 1.91593 0.00617 0.02389 0.04492 0.07401 1.98994 D29 -2.31654 0.01035 0.13000 0.06223 0.18565 -2.13089 D30 3.08533 -0.00203 -0.02250 -0.00085 -0.02431 3.06102 D31 -1.25756 0.00568 0.01037 0.06064 0.07651 -1.18105 D32 0.79315 0.00985 0.11648 0.07795 0.18815 0.98131 D33 0.01006 0.00018 0.00334 -0.00272 0.00011 0.01017 D34 -3.12925 0.00030 0.00436 -0.00288 0.00122 -3.12802 D35 3.13547 -0.00031 -0.00206 -0.00050 -0.00293 3.13254 D36 -0.00384 -0.00019 -0.00104 -0.00066 -0.00182 -0.00566 D37 -3.07245 0.00424 0.02609 0.02090 0.05620 -3.01625 D38 0.04728 0.00246 0.01488 -0.00812 0.00482 0.05211 D39 -0.02885 -0.00151 -0.00954 0.01528 0.00745 -0.02140 D40 -2.32553 0.01480 0.13073 0.07332 0.18460 -2.14093 D41 2.11954 0.00646 0.04915 0.01467 0.08266 2.20220 D42 -0.01713 -0.00129 -0.00420 -0.00048 -0.00379 -0.02092 D43 -2.12987 -0.00192 -0.00031 -0.01863 -0.01961 -2.14948 D44 2.12135 0.00072 0.00002 0.01949 0.01815 2.13950 D45 3.10421 -0.00209 -0.01423 -0.02429 -0.03264 3.07156 D46 0.99146 -0.00272 -0.01033 -0.04244 -0.04846 0.94300 D47 -1.04050 -0.00008 -0.01001 -0.00433 -0.01070 -1.05120 Item Value Threshold Converged? Maximum Force 0.054964 0.000450 NO RMS Force 0.011464 0.000300 NO Maximum Displacement 0.477871 0.001800 NO RMS Displacement 0.091267 0.001200 NO Predicted change in Energy=-3.234342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.512033 -0.588378 -0.053143 2 6 0 -5.114252 -0.533372 -0.079435 3 6 0 -4.419771 0.699887 -0.063770 4 6 0 -5.150772 1.891816 -0.032956 5 6 0 -6.560103 1.824111 0.025014 6 6 0 -7.242869 0.604927 0.009555 7 1 0 -7.024967 -1.545193 -0.070006 8 1 0 -4.553218 -1.467181 -0.104452 9 1 0 -7.136164 2.750484 0.065317 10 1 0 -8.329155 0.582306 0.042581 11 8 0 -3.111735 3.218891 0.030261 12 16 0 -1.981563 2.085187 0.092657 13 8 0 -0.581288 1.904030 0.250007 14 6 0 -4.596082 3.289774 -0.018123 15 1 0 -4.839519 3.861572 -0.944133 16 1 0 -4.871987 3.957082 0.825540 17 6 0 -2.906632 0.555713 0.009167 18 1 0 -2.697410 -0.119079 0.895957 19 1 0 -2.569842 -0.073867 -0.868232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399110 0.000000 3 C 2.457092 1.415442 0.000000 4 C 2.829276 2.425909 1.398574 0.000000 5 C 2.414232 2.767512 2.419252 1.412147 0.000000 6 C 1.400724 2.415503 2.825646 2.456575 1.397432 7 H 1.085763 2.162106 3.439108 3.914973 3.402548 8 H 2.147530 1.089671 2.171553 3.412484 3.857065 9 H 3.398759 3.859118 3.405936 2.165352 1.091622 10 H 2.163699 3.405176 3.912597 3.438407 2.161465 11 O 5.105319 4.254596 2.839927 2.433679 3.719769 12 S 5.262544 4.086589 2.808627 3.177587 4.586476 13 O 6.440321 5.157249 4.035141 4.578253 5.983580 14 C 4.325755 3.858589 2.596283 1.504057 2.451002 15 H 4.836654 4.487619 3.308698 2.192501 2.837412 16 H 4.911521 4.587140 3.406567 2.253899 2.835515 17 C 3.783087 2.463239 1.521741 2.612109 3.867420 18 H 3.958836 2.638968 2.135019 3.305384 4.410773 19 H 4.058320 2.703214 2.160576 3.350044 4.508036 6 7 8 9 10 6 C 0.000000 7 H 2.162598 0.000000 8 H 3.397183 2.473220 0.000000 9 H 2.148932 4.299246 4.948649 0.000000 10 H 1.087023 2.497966 4.298804 2.474821 0.000000 11 O 4.888712 6.166031 4.904620 4.051748 5.845785 12 S 5.466207 6.216273 4.389941 5.197430 6.523272 13 O 6.791328 7.315773 5.221774 6.611882 7.862532 14 C 3.770232 5.411015 4.757931 2.598040 4.611930 15 H 4.158287 5.896897 5.402096 2.743736 4.889248 16 H 4.186150 5.975982 5.512634 2.675877 4.894297 17 C 4.336516 4.623934 2.610796 4.765408 5.422691 18 H 4.687333 4.657750 2.502442 5.350410 5.739054 19 H 4.802962 4.759212 2.541350 5.449749 5.867693 11 12 13 14 15 11 O 0.000000 12 S 1.602020 0.000000 13 O 2.860124 1.420685 0.000000 14 C 1.486825 2.880800 4.255672 0.000000 15 H 2.085118 3.521134 4.836369 1.115217 0.000000 16 H 2.067820 3.520747 4.791279 1.110492 1.772546 17 C 2.671148 1.789417 2.698737 3.214043 3.946332 18 H 3.473203 2.452859 2.998031 4.007589 4.880588 19 H 3.455893 2.435343 3.019417 4.017762 4.543664 16 17 18 19 16 H 0.000000 17 C 4.012281 0.000000 18 H 4.620480 1.133805 0.000000 19 H 4.941385 1.131207 1.769373 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 -2.984202 -1.125240 0.010566 2 6 0 -1.648790 -1.537306 -0.055650 3 6 0 -0.584373 -0.604456 -0.072533 4 6 0 -0.877286 0.762549 -0.033701 5 6 0 -2.226850 1.166487 0.064637 6 6 0 -3.275545 0.243026 0.081248 7 1 0 -3.785767 -1.857577 0.018228 8 1 0 -1.430332 -2.604406 -0.086619 9 1 0 -2.461483 2.231569 0.111387 10 1 0 -4.306305 0.582256 0.145082 11 8 0 1.487451 1.337654 -0.041899 12 16 0 2.178856 -0.106860 0.000585 13 8 0 3.443793 -0.742421 0.120345 14 6 0 0.109935 1.897159 -0.049214 15 1 0 0.042260 2.516798 -0.973972 16 1 0 0.096518 2.618710 0.794810 17 6 0 0.796715 -1.242639 -0.040714 18 1 0 0.796783 -1.948099 0.846889 19 1 0 0.879041 -1.948829 -0.920571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854529 0.6549681 0.5178375 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 336.6152153410 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000021 -0.001176 -0.004111 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.290312369717E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007716611 0.003752271 0.000255762 2 6 -0.007339962 0.000870427 -0.000840825 3 6 0.018676525 -0.006680355 0.004151103 4 6 -0.009780539 0.010308694 0.006512541 5 6 -0.004048050 -0.003956258 -0.003075412 6 6 0.004692130 0.003865948 -0.000572305 7 1 -0.000084427 -0.000841863 -0.000094069 8 1 -0.000019765 0.000583732 -0.000314494 9 1 0.000414133 -0.000618189 0.000448074 10 1 -0.000070075 0.000207235 0.000266828 11 8 -0.028192517 0.000315500 -0.000560525 12 16 0.004556877 0.043120775 -0.005441179 13 8 -0.000537247 -0.015921258 0.002788523 14 6 0.035055715 -0.006953195 -0.004517442 15 1 0.003799531 -0.005745158 0.002460444 16 1 0.000215930 -0.010255026 -0.000205591 17 6 -0.026971959 -0.030407642 -0.001103526 18 1 0.002480374 0.009461849 -0.008018646 19 1 -0.000563286 0.008892513 0.007860739 ------------------------------------------------------------------- Cartesian Forces: Max 0.043120775 RMS 0.011272015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031386697 RMS 0.006218529 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= -3.75D-02 DEPred=-3.23D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 1.4270D+00 2.1302D+00 Trust test= 1.16D+00 RLast= 7.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01822 0.01832 0.02009 0.02020 Eigenvalues --- 0.02121 0.02152 0.02203 0.02286 0.02441 Eigenvalues --- 0.04092 0.05527 0.05651 0.06771 0.07501 Eigenvalues --- 0.08435 0.08633 0.12132 0.12441 0.12501 Eigenvalues --- 0.15997 0.16000 0.16000 0.16025 0.20461 Eigenvalues --- 0.22000 0.22599 0.23652 0.24592 0.24795 Eigenvalues --- 0.25745 0.33647 0.33682 0.33684 0.33688 Eigenvalues --- 0.37227 0.37230 0.37335 0.38172 0.39469 Eigenvalues --- 0.40327 0.40927 0.42239 0.43796 0.45571 Eigenvalues --- 0.48423 0.50543 0.50906 0.67669 0.88630 Eigenvalues --- 1.13429 RFO step: Lambda=-1.08485794D-02 EMin= 1.80352048D-02 Quartic linear search produced a step of 0.29415. Iteration 1 RMS(Cart)= 0.04180500 RMS(Int)= 0.00357160 Iteration 2 RMS(Cart)= 0.00292327 RMS(Int)= 0.00210764 Iteration 3 RMS(Cart)= 0.00002194 RMS(Int)= 0.00210758 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00210758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64394 -0.00752 0.00550 -0.02016 -0.01466 2.62928 R2 2.64698 -0.00059 0.00184 -0.00539 -0.00353 2.64346 R3 2.05179 0.00078 -0.00117 0.00199 0.00082 2.05262 R4 2.67480 -0.00314 0.00834 -0.01540 -0.00708 2.66772 R5 2.05918 -0.00050 0.00026 -0.00345 -0.00320 2.05599 R6 2.64292 -0.00077 -0.00679 0.00233 -0.00460 2.63833 R7 2.87567 -0.01881 -0.00595 -0.03626 -0.04233 2.83334 R8 2.66857 -0.00129 0.00337 -0.00555 -0.00218 2.66639 R9 2.84226 -0.00790 -0.02157 0.00014 -0.02132 2.82094 R10 2.64076 -0.00659 0.00612 -0.01827 -0.01214 2.62863 R11 2.06287 -0.00073 0.00145 -0.00482 -0.00337 2.05950 R12 2.05418 0.00007 -0.00113 -0.00049 -0.00162 2.05255 R13 3.02738 -0.00964 0.01802 -0.00653 0.01156 3.03894 R14 2.80969 -0.03139 -0.02562 -0.05042 -0.07592 2.73377 R15 2.68471 0.00181 -0.01126 0.00549 -0.00577 2.67893 R16 3.38151 0.01730 0.05052 0.02003 0.07049 3.45200 R17 2.10745 -0.00582 -0.01350 -0.00270 -0.01620 2.09125 R18 2.09852 -0.00637 -0.01237 -0.00576 -0.01813 2.08040 R19 2.14258 -0.01145 -0.00906 -0.02273 -0.03179 2.11079 R20 2.13767 -0.01121 -0.00923 -0.02215 -0.03139 2.10628 A1 2.08129 0.00186 0.00242 0.00522 0.00762 2.08891 A2 2.10171 -0.00126 -0.00359 -0.00376 -0.00735 2.09436 A3 2.10012 -0.00059 0.00117 -0.00138 -0.00021 2.09991 A4 2.12260 -0.00096 -0.00130 -0.00273 -0.00409 2.11852 A5 2.07272 0.00078 -0.00475 0.00655 0.00182 2.07454 A6 2.08783 0.00018 0.00605 -0.00377 0.00230 2.09012 A7 2.07870 -0.00062 -0.00398 -0.00023 -0.00422 2.07448 A8 1.98871 0.00525 -0.00006 0.01412 0.01411 2.00282 A9 2.21356 -0.00455 0.00377 -0.01174 -0.00839 2.20517 A10 2.07336 0.00125 0.00855 0.00144 0.01003 2.08339 A11 2.21378 -0.00540 -0.00311 -0.02068 -0.02432 2.18945 A12 1.99568 0.00417 -0.00542 0.01993 0.01465 2.01034 A13 2.12820 -0.00228 -0.00431 -0.00627 -0.01061 2.11760 A14 2.08001 0.00113 0.00719 0.00048 0.00766 2.08767 A15 2.07482 0.00116 -0.00289 0.00597 0.00307 2.07789 A16 2.08154 0.00076 -0.00146 0.00299 0.00152 2.08307 A17 2.10022 -0.00016 0.00284 -0.00094 0.00189 2.10211 A18 2.10142 -0.00060 -0.00137 -0.00204 -0.00341 2.09801 A19 2.40282 -0.00644 0.00921 -0.02592 -0.01702 2.38580 A20 2.48142 0.02193 0.06863 0.08715 0.15300 2.63442 A21 1.81146 -0.00176 -0.02360 -0.00234 -0.02582 1.78564 A22 1.98856 -0.02036 -0.04548 -0.08746 -0.13190 1.85666 A23 1.90095 0.01618 0.01233 0.04404 0.05738 1.95833 A24 1.96911 -0.00242 -0.07328 0.00857 -0.06257 1.90654 A25 2.06506 -0.01056 0.05572 -0.06175 -0.00462 2.06044 A26 1.84355 -0.00648 0.04937 -0.02798 0.02571 1.86927 A27 1.82551 -0.00343 -0.08548 0.01136 -0.07319 1.75232 A28 1.84262 0.00647 0.02963 0.02716 0.06187 1.90449 A29 2.02117 0.00207 0.00102 0.01819 0.01892 2.04009 A30 1.85184 0.00338 0.00357 0.02298 0.02931 1.88115 A31 1.88767 0.00189 0.00477 0.01418 0.01668 1.90435 A32 1.95715 -0.00447 -0.00119 -0.03413 -0.03661 1.92054 A33 1.93690 -0.00388 -0.00096 -0.03019 -0.03041 1.90649 A34 1.79309 0.00132 -0.00783 0.01112 0.00215 1.79524 D1 -0.01623 0.00028 -0.00074 0.00848 0.00813 -0.00810 D2 3.11667 0.00062 -0.00066 0.01567 0.01545 3.13212 D3 3.13711 -0.00004 -0.00073 0.00054 -0.00005 3.13706 D4 -0.01317 0.00030 -0.00065 0.00773 0.00727 -0.00591 D5 0.01595 -0.00018 0.00138 -0.00368 -0.00231 0.01363 D6 -3.12904 -0.00006 0.00105 -0.00116 -0.00034 -3.12938 D7 -3.13738 0.00014 0.00133 0.00424 0.00585 -3.13153 D8 0.00082 0.00026 0.00100 0.00676 0.00782 0.00864 D9 -0.00983 0.00005 -0.00141 -0.00239 -0.00418 -0.01401 D10 3.06516 0.00099 -0.00598 0.02937 0.02449 3.08965 D11 3.14053 -0.00030 -0.00144 -0.00970 -0.01156 3.12897 D12 -0.06767 0.00064 -0.00601 0.02207 0.01711 -0.05056 D13 0.03515 -0.00042 0.00294 -0.00812 -0.00514 0.03001 D14 -3.13701 0.00058 0.00348 0.02143 0.02516 -3.11185 D15 -3.03037 -0.00193 0.00833 -0.04555 -0.03844 -3.06881 D16 0.08066 -0.00093 0.00886 -0.01601 -0.00813 0.07252 D17 -3.10372 -0.00110 0.00211 -0.02811 -0.02595 -3.12967 D18 -0.92004 -0.00284 0.00405 -0.04194 -0.03707 -0.95712 D19 0.99359 0.00099 -0.00122 -0.01296 -0.01326 0.98033 D20 -0.03485 0.00015 -0.00316 0.00721 0.00551 -0.02934 D21 2.14883 -0.00159 -0.00121 -0.00663 -0.00561 2.14322 D22 -2.22072 0.00224 -0.00648 0.02236 0.01820 -2.20252 D23 -0.03609 0.00056 -0.00234 0.01315 0.01111 -0.02498 D24 3.12479 0.00010 -0.00135 0.00152 0.00041 3.12520 D25 3.13235 -0.00016 -0.00281 -0.01214 -0.01550 3.11685 D26 0.01004 -0.00062 -0.00183 -0.02377 -0.02620 -0.01615 D27 -0.05117 -0.00044 -0.00788 -0.00026 -0.00960 -0.06077 D28 1.98994 0.00055 0.02177 -0.00134 0.01941 2.00934 D29 -2.13089 -0.00162 0.05461 -0.00817 0.04542 -2.08547 D30 3.06102 0.00050 -0.00715 0.02791 0.01955 3.08057 D31 -1.18105 0.00148 0.02251 0.02684 0.04855 -1.13250 D32 0.98131 -0.00069 0.05535 0.02001 0.07456 1.05587 D33 0.01017 -0.00023 0.00003 -0.00706 -0.00736 0.00281 D34 -3.12802 -0.00036 0.00036 -0.00959 -0.00934 -3.13736 D35 3.13254 0.00022 -0.00086 0.00448 0.00333 3.13587 D36 -0.00566 0.00010 -0.00054 0.00195 0.00135 -0.00431 D37 -3.01625 0.00270 0.01653 0.02727 0.05501 -2.96125 D38 0.05211 -0.00274 0.00142 -0.03372 -0.03358 0.01852 D39 -0.02140 0.00243 0.00219 0.02945 0.03454 0.01314 D40 -2.14093 0.00031 0.05430 0.01165 0.06210 -2.07883 D41 2.20220 -0.00298 0.02431 -0.01217 0.01451 2.21671 D42 -0.02092 0.00100 -0.00111 0.01096 0.00955 -0.01136 D43 -2.14948 -0.00151 -0.00577 -0.00634 -0.01436 -2.16384 D44 2.13950 0.00195 0.00534 0.01921 0.02123 2.16073 D45 3.07156 -0.00081 -0.00960 -0.02248 -0.02299 3.04857 D46 0.94300 -0.00333 -0.01425 -0.03977 -0.04691 0.89609 D47 -1.05120 0.00014 -0.00315 -0.01423 -0.01131 -1.06252 Item Value Threshold Converged? Maximum Force 0.031387 0.000450 NO RMS Force 0.006219 0.000300 NO Maximum Displacement 0.242928 0.001800 NO RMS Displacement 0.041987 0.001200 NO Predicted change in Energy=-8.244964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.501921 -0.579197 -0.055692 2 6 0 -5.111584 -0.527624 -0.068635 3 6 0 -4.421300 0.703424 -0.038411 4 6 0 -5.158401 1.888830 -0.011810 5 6 0 -6.567647 1.826838 0.021114 6 6 0 -7.238763 0.608652 -0.002043 7 1 0 -7.010049 -1.538802 -0.083831 8 1 0 -4.551744 -1.459932 -0.101514 9 1 0 -7.146609 2.749459 0.057474 10 1 0 -8.324382 0.582309 0.020045 11 8 0 -3.137225 3.254934 0.032810 12 16 0 -1.976333 2.142831 0.073508 13 8 0 -0.617587 1.775478 0.242435 14 6 0 -4.583057 3.266275 -0.014523 15 1 0 -4.873998 3.781090 -0.949926 16 1 0 -4.804804 3.921699 0.841763 17 6 0 -2.927573 0.584498 0.013115 18 1 0 -2.666496 -0.057472 0.889108 19 1 0 -2.579889 -0.024579 -0.853180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391353 0.000000 3 C 2.444259 1.411696 0.000000 4 C 2.810361 2.417575 1.396142 0.000000 5 C 2.408158 2.769777 2.423305 1.410993 0.000000 6 C 1.398857 2.412560 2.819291 2.442715 1.391010 7 H 1.086198 2.151018 3.425093 3.896466 3.396212 8 H 2.140323 1.087980 2.168204 3.404451 3.857688 9 H 3.392400 3.859598 3.409217 2.167592 1.089839 10 H 2.162452 3.400277 3.905399 3.425120 2.152898 11 O 5.101919 4.268036 2.857293 2.439956 3.715830 12 S 5.282715 4.120841 2.839415 3.193330 4.602474 13 O 6.344980 5.059353 3.961869 4.549339 5.954397 14 C 4.297836 3.830919 2.568062 1.492777 2.451907 15 H 4.739398 4.404331 3.241577 2.131102 2.762331 16 H 4.893230 4.551858 3.358433 2.232975 2.858238 17 C 3.759640 2.452225 1.499340 2.584279 3.846247 18 H 3.984386 2.667728 2.125697 3.287755 4.418486 19 H 4.040535 2.697786 2.141175 3.319301 4.482672 6 7 8 9 10 6 C 0.000000 7 H 2.161147 0.000000 8 H 3.392492 2.459633 0.000000 9 H 2.143616 4.292760 4.947482 0.000000 10 H 1.086164 2.497473 4.291657 2.466797 0.000000 11 O 4.881254 6.163787 4.924315 4.041197 5.835211 12 S 5.482024 6.238387 4.432074 5.205767 6.537264 13 O 6.727646 7.207945 5.105270 6.603861 7.801782 14 C 3.757112 5.383666 4.727112 2.616120 4.604605 15 H 4.068779 5.797765 5.319019 2.691446 4.803977 16 H 4.196719 5.961283 5.469531 2.733735 4.920791 17 C 4.311285 4.602653 2.613574 4.742288 5.396815 18 H 4.705688 4.691204 2.549978 5.351812 5.759884 19 H 4.778130 4.744585 2.552147 5.420287 5.842092 11 12 13 14 15 11 O 0.000000 12 S 1.608135 0.000000 13 O 2.929387 1.417630 0.000000 14 C 1.446651 2.839874 4.244227 0.000000 15 H 2.063732 3.482495 4.853992 1.106643 0.000000 16 H 1.969722 3.428533 4.743232 1.100899 1.798530 17 C 2.678725 1.826720 2.609033 3.151717 3.864481 18 H 3.453529 2.445989 2.824167 3.941706 4.794754 19 H 3.442500 2.433248 2.879446 3.942810 4.444706 16 17 18 19 16 H 0.000000 17 C 3.917597 0.000000 18 H 4.517566 1.116982 0.000000 19 H 4.836961 1.114597 1.744750 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 -2.966353 -1.131646 0.003498 2 6 0 -1.637737 -1.541536 -0.047827 3 6 0 -0.579596 -0.607072 -0.047653 4 6 0 -0.883553 0.755108 -0.011758 5 6 0 -2.232873 1.161391 0.060151 6 6 0 -3.268481 0.232744 0.066402 7 1 0 -3.763044 -1.869940 -0.002031 8 1 0 -1.417784 -2.606313 -0.087469 9 1 0 -2.473964 2.223329 0.103882 10 1 0 -4.300970 0.565942 0.118328 11 8 0 1.475420 1.378089 -0.034720 12 16 0 2.205388 -0.054698 -0.015570 13 8 0 3.371298 -0.849723 0.119577 14 6 0 0.113447 1.865702 -0.042706 15 1 0 -0.018251 2.448040 -0.974476 16 1 0 0.144915 2.557247 0.813304 17 6 0 0.792222 -1.212047 -0.035802 18 1 0 0.852106 -1.904552 0.838555 19 1 0 0.894587 -1.901374 -0.905674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766448 0.6608667 0.5209596 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 337.5975843203 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000921 -0.000140 -0.000367 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393998303879E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 0.9989 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 0.001770125 -0.001048234 -0.000132603 2 6 -0.003496315 -0.002291471 -0.000812927 3 6 0.010891093 -0.003702834 0.002010936 4 6 -0.008617261 0.003265865 0.006530905 5 6 -0.001744276 -0.000484299 -0.001305914 6 6 -0.000247412 0.001928852 -0.000081790 7 1 -0.000962682 -0.001027703 0.000083901 8 1 0.000959887 -0.000478143 0.000048375 9 1 0.000448732 0.000495148 0.000198796 10 1 -0.000988529 -0.000367363 0.000073643 11 8 -0.001942977 -0.006275517 -0.005051596 12 16 -0.007733489 0.028780421 -0.006072939 13 8 0.006431771 -0.011145081 0.003825171 14 6 0.020973992 -0.002132638 -0.001197836 15 1 0.003672659 0.002519534 -0.000868229 16 1 -0.009308694 -0.003355390 0.003161258 17 6 -0.013843845 -0.013169666 -0.000078007 18 1 0.002474531 0.004419892 -0.001731529 19 1 0.001262691 0.004068627 0.001400386 ------------------------------------------------------------------- Cartesian Forces: Max 0.028780421 RMS 0.006572120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011809183 RMS 0.003445345 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 5 6 DE= -1.04D-02 DEPred=-8.24D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 2.4000D+00 1.0027D+00 Trust test= 1.26D+00 RLast= 3.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01820 0.01831 0.02011 0.02020 Eigenvalues --- 0.02120 0.02152 0.02201 0.02285 0.02404 Eigenvalues --- 0.04076 0.05110 0.05739 0.06756 0.07667 Eigenvalues --- 0.08315 0.08927 0.12304 0.12510 0.12787 Eigenvalues --- 0.15035 0.16000 0.16002 0.16010 0.16037 Eigenvalues --- 0.22001 0.22602 0.23586 0.24414 0.24644 Eigenvalues --- 0.24878 0.33652 0.33667 0.33684 0.33708 Eigenvalues --- 0.36855 0.37230 0.37263 0.38126 0.39427 Eigenvalues --- 0.40230 0.40637 0.42153 0.43707 0.45360 Eigenvalues --- 0.48439 0.50330 0.52722 0.67768 0.89371 Eigenvalues --- 1.12047 RFO step: Lambda=-5.34785456D-03 EMin= 1.80617100D-02 Quartic linear search produced a step of 0.44985. Iteration 1 RMS(Cart)= 0.03679799 RMS(Int)= 0.00395803 Iteration 2 RMS(Cart)= 0.00287710 RMS(Int)= 0.00274448 Iteration 3 RMS(Cart)= 0.00005949 RMS(Int)= 0.00274417 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00274417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 0.00059 -0.00659 0.00538 -0.00122 2.62806 R2 2.64346 0.00294 -0.00159 0.00969 0.00811 2.65157 R3 2.05262 0.00136 0.00037 0.00499 0.00536 2.05798 R4 2.66772 0.00352 -0.00318 0.01325 0.01006 2.67778 R5 2.05599 0.00090 -0.00144 0.00396 0.00252 2.05851 R6 2.63833 0.00308 -0.00207 0.00946 0.00771 2.64603 R7 2.83334 -0.00648 -0.01904 -0.01160 -0.03061 2.80273 R8 2.66639 0.00114 -0.00098 0.00239 0.00141 2.66780 R9 2.82094 0.00350 -0.00959 0.01343 0.00431 2.82525 R10 2.62863 0.00081 -0.00546 0.00512 -0.00033 2.62829 R11 2.05950 0.00019 -0.00152 0.00101 -0.00051 2.05899 R12 2.05255 0.00100 -0.00073 0.00395 0.00322 2.05577 R13 3.03894 -0.01045 0.00520 -0.01090 -0.00599 3.03295 R14 2.73377 -0.00739 -0.03415 -0.01039 -0.04458 2.68920 R15 2.67893 0.00951 -0.00260 0.01442 0.01182 2.69075 R16 3.45200 0.00883 0.03171 0.00985 0.04118 3.49318 R17 2.09125 0.00094 -0.00729 0.00602 -0.00127 2.08999 R18 2.08040 0.00234 -0.00815 0.01260 0.00444 2.08484 R19 2.11079 -0.00332 -0.01430 -0.00561 -0.01991 2.09088 R20 2.10628 -0.00292 -0.01412 -0.00425 -0.01837 2.08791 A1 2.08891 0.00026 0.00343 -0.00048 0.00296 2.09187 A2 2.09436 0.00025 -0.00331 0.00387 0.00055 2.09491 A3 2.09991 -0.00051 -0.00010 -0.00340 -0.00351 2.09640 A4 2.11852 -0.00053 -0.00184 -0.00116 -0.00299 2.11553 A5 2.07454 0.00086 0.00082 0.00504 0.00585 2.08039 A6 2.09012 -0.00033 0.00103 -0.00388 -0.00285 2.08727 A7 2.07448 -0.00036 -0.00190 -0.00156 -0.00350 2.07098 A8 2.00282 0.00438 0.00635 0.01569 0.02191 2.02473 A9 2.20517 -0.00398 -0.00377 -0.01376 -0.01778 2.18738 A10 2.08339 0.00044 0.00451 0.00200 0.00641 2.08981 A11 2.18945 -0.00342 -0.01094 -0.01140 -0.02232 2.16713 A12 2.01034 0.00298 0.00659 0.00940 0.01587 2.02621 A13 2.11760 -0.00036 -0.00477 -0.00036 -0.00512 2.11247 A14 2.08767 -0.00048 0.00345 -0.00570 -0.00229 2.08538 A15 2.07789 0.00085 0.00138 0.00609 0.00744 2.08533 A16 2.08307 0.00056 0.00069 0.00177 0.00248 2.08555 A17 2.10211 -0.00063 0.00085 -0.00402 -0.00318 2.09893 A18 2.09801 0.00007 -0.00154 0.00225 0.00070 2.09871 A19 2.38580 -0.00243 -0.00766 -0.01106 -0.01984 2.36596 A20 2.63442 0.01144 0.06883 0.04920 0.11148 2.74590 A21 1.78564 0.00000 -0.01162 -0.00353 -0.01456 1.77108 A22 1.85666 -0.01181 -0.05933 -0.05185 -0.10756 1.74910 A23 1.95833 0.00693 0.02581 0.02221 0.04857 2.00690 A24 1.90654 0.00345 -0.02815 0.02728 -0.00020 1.90634 A25 2.06044 -0.01116 -0.00208 -0.07896 -0.08221 1.97823 A26 1.86927 -0.00591 0.01157 -0.04097 -0.02817 1.84109 A27 1.75232 0.00534 -0.03292 0.07345 0.04143 1.79375 A28 1.90449 0.00146 0.02783 -0.00080 0.02640 1.93089 A29 2.04009 0.00298 0.00851 0.01897 0.02671 2.06680 A30 1.88115 0.00245 0.01318 0.01904 0.03600 1.91715 A31 1.90435 0.00080 0.00750 0.01040 0.01519 1.91954 A32 1.92054 -0.00396 -0.01647 -0.03078 -0.04945 1.87108 A33 1.90649 -0.00366 -0.01368 -0.02933 -0.04142 1.86508 A34 1.79524 0.00128 0.00097 0.01160 0.01037 1.80561 D1 -0.00810 0.00028 0.00366 0.00191 0.00600 -0.00210 D2 3.13212 0.00057 0.00695 0.00066 0.00790 3.14002 D3 3.13706 0.00001 -0.00002 0.00294 0.00317 3.14023 D4 -0.00591 0.00029 0.00327 0.00170 0.00507 -0.00083 D5 0.01363 -0.00027 -0.00104 -0.00332 -0.00419 0.00944 D6 -3.12938 -0.00017 -0.00015 -0.00197 -0.00229 -3.13167 D7 -3.13153 0.00001 0.00263 -0.00434 -0.00136 -3.13289 D8 0.00864 0.00010 0.00352 -0.00299 0.00054 0.00918 D9 -0.01401 0.00022 -0.00188 0.00424 0.00153 -0.01248 D10 3.08965 0.00133 0.01102 0.01395 0.02588 3.11553 D11 3.12897 -0.00007 -0.00520 0.00549 -0.00039 3.12859 D12 -0.05056 0.00105 0.00770 0.01520 0.02397 -0.02659 D13 0.03001 -0.00069 -0.00231 -0.00869 -0.01045 0.01955 D14 -3.11185 -0.00012 0.01132 -0.01242 -0.00003 -3.11188 D15 -3.06881 -0.00216 -0.01729 -0.02039 -0.03826 -3.10707 D16 0.07252 -0.00158 -0.00366 -0.02412 -0.02785 0.04468 D17 -3.12967 -0.00119 -0.01168 -0.00915 -0.01973 3.13378 D18 -0.95712 -0.00226 -0.01668 -0.02057 -0.03571 -0.99282 D19 0.98033 0.00081 -0.00597 0.00725 0.00307 0.98341 D20 -0.02934 0.00013 0.00248 0.00179 0.00691 -0.02242 D21 2.14322 -0.00094 -0.00252 -0.00962 -0.00906 2.13416 D22 -2.20252 0.00213 0.00819 0.01820 0.02972 -2.17280 D23 -0.02498 0.00071 0.00500 0.00740 0.01240 -0.01257 D24 3.12520 0.00026 0.00019 0.00270 0.00306 3.12827 D25 3.11685 0.00019 -0.00697 0.01077 0.00281 3.11966 D26 -0.01615 -0.00026 -0.01179 0.00607 -0.00653 -0.02268 D27 -0.06077 0.00033 -0.00432 0.01690 0.01028 -0.05050 D28 2.00934 -0.00047 0.00873 -0.00248 0.00536 2.01470 D29 -2.08547 -0.00434 0.02043 -0.04268 -0.02151 -2.10699 D30 3.08057 0.00089 0.00879 0.01331 0.02035 3.10092 D31 -1.13250 0.00008 0.02184 -0.00607 0.01543 -1.11707 D32 1.05587 -0.00378 0.03354 -0.04627 -0.01144 1.04443 D33 0.00281 -0.00022 -0.00331 -0.00132 -0.00498 -0.00217 D34 -3.13736 -0.00031 -0.00420 -0.00266 -0.00687 3.13895 D35 3.13587 0.00022 0.00150 0.00330 0.00431 3.14018 D36 -0.00431 0.00013 0.00061 0.00196 0.00242 -0.00189 D37 -2.96125 0.00366 0.02474 0.05708 0.09479 -2.86646 D38 0.01852 -0.00296 -0.01511 -0.02875 -0.04289 -0.02437 D39 0.01314 0.00226 0.01554 0.01356 0.03125 0.04439 D40 -2.07883 -0.00224 0.02794 -0.00656 0.02178 -2.05705 D41 2.21671 -0.00408 0.00653 -0.02256 -0.01445 2.20226 D42 -0.01136 0.00148 0.00430 0.01851 0.02077 0.00941 D43 -2.16384 -0.00079 -0.00646 0.00408 -0.00604 -2.16988 D44 2.16073 0.00174 0.00955 0.02223 0.02597 2.18670 D45 3.04857 0.00013 -0.01034 -0.01602 -0.01339 3.03519 D46 0.89609 -0.00214 -0.02110 -0.03046 -0.04019 0.85590 D47 -1.06252 0.00039 -0.00509 -0.01230 -0.00819 -1.07070 Item Value Threshold Converged? Maximum Force 0.011809 0.000450 NO RMS Force 0.003445 0.000300 NO Maximum Displacement 0.209600 0.001800 NO RMS Displacement 0.038118 0.001200 NO Predicted change in Energy=-4.254472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504455 -0.582309 -0.050067 2 6 0 -5.114503 -0.536438 -0.050602 3 6 0 -4.420570 0.698628 -0.018715 4 6 0 -5.162922 1.885743 -0.001628 5 6 0 -6.573510 1.829475 0.007624 6 6 0 -7.242693 0.610417 -0.014945 7 1 0 -7.018084 -1.542257 -0.076166 8 1 0 -4.552056 -1.468956 -0.076547 9 1 0 -7.146975 2.755558 0.033553 10 1 0 -8.330141 0.581959 -0.004990 11 8 0 -3.137295 3.283219 0.038447 12 16 0 -1.967794 2.184050 0.041677 13 8 0 -0.653443 1.664562 0.215068 14 6 0 -4.559394 3.253569 -0.004660 15 1 0 -4.837337 3.772179 -0.941127 16 1 0 -4.842727 3.858363 0.873468 17 6 0 -2.940259 0.612294 0.011879 18 1 0 -2.617002 0.010874 0.882527 19 1 0 -2.578199 0.027779 -0.852993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390709 0.000000 3 C 2.446295 1.417020 0.000000 4 C 2.809509 2.423159 1.400221 0.000000 5 C 2.413462 2.780222 2.432007 1.411741 0.000000 6 C 1.403148 2.417797 2.823504 2.439689 1.390834 7 H 1.089035 2.153125 3.431027 3.898509 3.401948 8 H 2.144459 1.089316 2.172338 3.410685 3.869497 9 H 3.400174 3.869788 3.415696 2.166630 1.089570 10 H 2.165799 3.404882 3.911336 3.425076 2.154578 11 O 5.127174 4.301983 2.886204 2.461242 3.731206 12 S 5.314363 4.160691 2.868142 3.209315 4.619471 13 O 6.273202 4.981569 3.896015 4.520097 5.925996 14 C 4.301080 3.830719 2.558749 1.495060 2.466750 15 H 4.747087 4.408405 3.235932 2.132441 2.772819 16 H 4.830510 4.499116 3.310308 2.181639 2.803869 17 C 3.759575 2.459842 1.483142 2.561656 3.831718 18 H 4.041521 2.721726 2.130282 3.283073 4.441477 19 H 4.053688 2.719377 2.130819 3.295094 4.466462 6 7 8 9 10 6 C 0.000000 7 H 2.165226 0.000000 8 H 3.401046 2.467117 0.000000 9 H 2.147823 4.301147 4.959056 0.000000 10 H 1.087866 2.497770 4.299453 2.475055 0.000000 11 O 4.899084 6.193455 4.959631 4.044254 5.853576 12 S 5.504915 6.277315 4.476253 5.210625 6.561123 13 O 6.677001 7.132823 5.010305 6.587046 7.755782 14 C 3.766491 5.389826 4.723078 2.635346 4.621259 15 H 4.079252 5.809221 5.319622 2.705171 4.822192 16 H 4.135005 5.899211 5.419165 2.689088 4.865035 17 C 4.302518 4.612862 2.633877 4.721282 5.389994 18 H 4.749940 4.764539 2.618044 5.364205 5.809801 19 H 4.774861 4.772951 2.595996 5.394484 5.840468 11 12 13 14 15 11 O 0.000000 12 S 1.604966 0.000000 13 O 2.969977 1.423885 0.000000 14 C 1.423062 2.804000 4.222521 0.000000 15 H 2.022075 3.423789 4.825329 1.105974 0.000000 16 H 1.984075 3.429351 4.774553 1.103251 1.816648 17 C 2.678315 1.848511 2.525487 3.098098 3.806836 18 H 3.419271 2.418924 2.652498 3.882661 4.733182 19 H 3.421278 2.412992 2.743082 3.879501 4.374014 16 17 18 19 16 H 0.000000 17 C 3.859882 0.000000 18 H 4.444897 1.106448 0.000000 19 H 4.773063 1.104875 1.736036 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 -2.967756 -1.135109 0.000021 2 6 0 -1.640821 -1.550078 -0.033399 3 6 0 -0.577988 -0.612913 -0.026048 4 6 0 -0.886876 0.752555 0.000494 5 6 0 -2.236502 1.164501 0.043183 6 6 0 -3.270473 0.234275 0.044459 7 1 0 -3.769589 -1.871996 -0.007611 8 1 0 -1.418016 -2.615857 -0.066283 9 1 0 -2.471828 2.227837 0.076352 10 1 0 -4.305937 0.565933 0.080090 11 8 0 1.486537 1.403970 -0.016268 12 16 0 2.228050 -0.019333 -0.033100 13 8 0 3.301499 -0.943367 0.112908 14 6 0 0.133547 1.844914 -0.025831 15 1 0 0.019395 2.427488 -0.958973 16 1 0 0.086872 2.508064 0.854632 17 6 0 0.791403 -1.182530 -0.029582 18 1 0 0.919424 -1.858131 0.837253 19 1 0 0.919388 -1.852511 -0.898774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3568797 0.6633926 0.5214506 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 337.8481555139 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001018 0.000327 0.001177 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442167390599E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-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 0.000222566 0.000735116 -0.000088829 2 6 -0.000879014 0.001307704 -0.000144531 3 6 -0.002338321 -0.002471826 0.000711768 4 6 -0.003241005 -0.003027289 0.002545680 5 6 0.000743262 -0.000967473 -0.000142858 6 6 0.000912085 -0.000235086 0.000025389 7 1 -0.000223259 0.000344082 0.000093296 8 1 0.000458019 0.000392935 0.000191668 9 1 0.000134219 0.000147418 -0.000089268 10 1 0.000043170 -0.000320860 -0.000085922 11 8 0.009523869 -0.006755345 -0.002484988 12 16 -0.007672636 0.016856424 -0.006004363 13 8 0.007528234 -0.004629428 0.004395347 14 6 0.003051263 -0.001482270 0.001234182 15 1 0.000561603 0.003851420 -0.001055060 16 1 -0.005453476 0.000762216 0.001565476 17 6 -0.005884627 -0.003844111 -0.000306019 18 1 0.001030811 -0.000324430 0.002055203 19 1 0.001483237 -0.000339197 -0.002416171 ------------------------------------------------------------------- Cartesian Forces: Max 0.016856424 RMS 0.003719502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009173340 RMS 0.001884526 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= -4.82D-03 DEPred=-4.25D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.4000D+00 8.1981D-01 Trust test= 1.13D+00 RLast= 2.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01825 0.01833 0.02012 0.02022 Eigenvalues --- 0.02122 0.02153 0.02200 0.02285 0.02395 Eigenvalues --- 0.04103 0.04731 0.05672 0.06581 0.07972 Eigenvalues --- 0.08083 0.10037 0.11461 0.12471 0.12604 Eigenvalues --- 0.14545 0.16000 0.16006 0.16015 0.16044 Eigenvalues --- 0.22001 0.22608 0.23412 0.24560 0.24659 Eigenvalues --- 0.24926 0.33654 0.33684 0.33687 0.33710 Eigenvalues --- 0.37067 0.37233 0.37268 0.38591 0.39515 Eigenvalues --- 0.40394 0.40615 0.42176 0.44380 0.45583 Eigenvalues --- 0.48453 0.51005 0.53888 0.67761 0.89861 Eigenvalues --- 1.10801 RFO step: Lambda=-8.98150664D-04 EMin= 1.81099657D-02 Quartic linear search produced a step of 0.25292. Iteration 1 RMS(Cart)= 0.01446107 RMS(Int)= 0.00086774 Iteration 2 RMS(Cart)= 0.00039915 RMS(Int)= 0.00078787 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00078787 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62806 -0.00071 -0.00031 -0.00301 -0.00331 2.62475 R2 2.65157 -0.00125 0.00205 -0.00518 -0.00312 2.64845 R3 2.05798 -0.00020 0.00136 -0.00156 -0.00020 2.05778 R4 2.67778 -0.00166 0.00254 -0.00734 -0.00480 2.67298 R5 2.05851 -0.00010 0.00064 -0.00108 -0.00044 2.05806 R6 2.64603 -0.00082 0.00195 -0.00469 -0.00265 2.64339 R7 2.80273 0.00106 -0.00774 0.00369 -0.00403 2.79870 R8 2.66780 -0.00111 0.00036 -0.00423 -0.00387 2.66393 R9 2.82525 0.00393 0.00109 0.00531 0.00652 2.83177 R10 2.62829 -0.00054 -0.00008 -0.00256 -0.00264 2.62566 R11 2.05899 0.00005 -0.00013 0.00000 -0.00013 2.05886 R12 2.05577 -0.00004 0.00081 -0.00084 -0.00002 2.05575 R13 3.03295 -0.00791 -0.00151 -0.00704 -0.00863 3.02431 R14 2.68920 0.00474 -0.01127 0.00905 -0.00224 2.68696 R15 2.69075 0.00917 0.00299 0.00961 0.01260 2.70336 R16 3.49318 0.00717 0.01042 0.00414 0.01445 3.50763 R17 2.08999 0.00256 -0.00032 0.00529 0.00497 2.09496 R18 2.08484 0.00306 0.00112 0.00589 0.00702 2.09186 R19 2.09088 0.00209 -0.00503 0.00610 0.00106 2.09195 R20 2.08791 0.00256 -0.00465 0.00732 0.00267 2.09058 A1 2.09187 -0.00009 0.00075 -0.00009 0.00066 2.09253 A2 2.09491 0.00042 0.00014 0.00187 0.00201 2.09692 A3 2.09640 -0.00033 -0.00089 -0.00177 -0.00266 2.09374 A4 2.11553 0.00003 -0.00076 0.00020 -0.00057 2.11496 A5 2.08039 0.00060 0.00148 0.00334 0.00482 2.08521 A6 2.08727 -0.00063 -0.00072 -0.00354 -0.00425 2.08302 A7 2.07098 0.00026 -0.00089 0.00071 -0.00019 2.07079 A8 2.02473 0.00124 0.00554 0.00242 0.00796 2.03269 A9 2.18738 -0.00149 -0.00450 -0.00315 -0.00771 2.17967 A10 2.08981 -0.00019 0.00162 0.00011 0.00170 2.09151 A11 2.16713 -0.00055 -0.00565 -0.00180 -0.00742 2.15971 A12 2.02621 0.00074 0.00401 0.00168 0.00568 2.03189 A13 2.11247 -0.00004 -0.00130 -0.00065 -0.00196 2.11051 A14 2.08538 -0.00018 -0.00058 0.00010 -0.00048 2.08490 A15 2.08533 0.00022 0.00188 0.00056 0.00244 2.08777 A16 2.08555 0.00003 0.00063 -0.00016 0.00048 2.08602 A17 2.09893 -0.00035 -0.00080 -0.00157 -0.00238 2.09655 A18 2.09871 0.00032 0.00018 0.00173 0.00190 2.10061 A19 2.36596 0.00082 -0.00502 0.00128 -0.00407 2.36189 A20 2.74590 0.00120 0.02819 -0.00393 0.02174 2.76764 A21 1.77108 -0.00085 -0.00368 -0.00445 -0.00791 1.76317 A22 1.74910 -0.00076 -0.02720 0.00280 -0.02330 1.72580 A23 2.00690 0.00075 0.01228 0.00190 0.01424 2.02113 A24 1.90634 0.00290 -0.00005 0.01679 0.01693 1.92327 A25 1.97823 -0.00390 -0.02079 -0.01799 -0.03926 1.93897 A26 1.84109 -0.00207 -0.00712 -0.00894 -0.01603 1.82506 A27 1.79375 0.00363 0.01048 0.02407 0.03505 1.82880 A28 1.93089 -0.00133 0.00668 -0.01650 -0.01001 1.92087 A29 2.06680 0.00132 0.00675 0.00641 0.01295 2.07974 A30 1.91715 0.00008 0.00910 -0.00346 0.00667 1.92382 A31 1.91954 0.00033 0.00384 0.00329 0.00644 1.92598 A32 1.87108 -0.00103 -0.01251 -0.00438 -0.01751 1.85357 A33 1.86508 -0.00140 -0.01047 -0.00662 -0.01661 1.84847 A34 1.80561 0.00057 0.00262 0.00447 0.00646 1.81207 D1 -0.00210 0.00008 0.00152 -0.00056 0.00106 -0.00104 D2 3.14002 0.00015 0.00200 -0.00078 0.00125 3.14127 D3 3.14023 -0.00001 0.00080 -0.00086 0.00002 3.14025 D4 -0.00083 0.00007 0.00128 -0.00108 0.00021 -0.00062 D5 0.00944 -0.00015 -0.00106 -0.00336 -0.00435 0.00509 D6 -3.13167 -0.00012 -0.00058 -0.00330 -0.00391 -3.13558 D7 -3.13289 -0.00006 -0.00034 -0.00306 -0.00331 -3.13620 D8 0.00918 -0.00004 0.00014 -0.00299 -0.00287 0.00631 D9 -0.01248 0.00017 0.00039 0.00579 0.00591 -0.00657 D10 3.11553 0.00053 0.00655 0.00441 0.01111 3.12664 D11 3.12859 0.00009 -0.00010 0.00601 0.00572 3.13431 D12 -0.02659 0.00045 0.00606 0.00463 0.01092 -0.01567 D13 0.01955 -0.00034 -0.00264 -0.00708 -0.00950 0.01006 D14 -3.11188 -0.00019 -0.00001 -0.00687 -0.00648 -3.11837 D15 -3.10707 -0.00076 -0.00968 -0.00560 -0.01530 -3.12238 D16 0.04468 -0.00061 -0.00704 -0.00539 -0.01229 0.03238 D17 3.13378 -0.00033 -0.00499 0.00063 -0.00391 3.12988 D18 -0.99282 -0.00064 -0.00903 -0.00343 -0.01198 -1.00480 D19 0.98341 0.00027 0.00078 0.00182 0.00314 0.98655 D20 -0.02242 0.00008 0.00175 -0.00082 0.00173 -0.02069 D21 2.13416 -0.00023 -0.00229 -0.00488 -0.00634 2.12782 D22 -2.17280 0.00068 0.00752 0.00037 0.00877 -2.16402 D23 -0.01257 0.00028 0.00314 0.00332 0.00639 -0.00619 D24 3.12827 0.00020 0.00077 0.00586 0.00665 3.13491 D25 3.11966 0.00013 0.00071 0.00310 0.00352 3.12318 D26 -0.02268 0.00005 -0.00165 0.00565 0.00378 -0.01891 D27 -0.05050 0.00026 0.00260 0.00678 0.00874 -0.04176 D28 2.01470 0.00017 0.00136 0.00862 0.00990 2.02460 D29 -2.10699 -0.00215 -0.00544 -0.01293 -0.01797 -2.12496 D30 3.10092 0.00041 0.00515 0.00699 0.01167 3.11259 D31 -1.11707 0.00032 0.00390 0.00883 0.01283 -1.10424 D32 1.04443 -0.00200 -0.00289 -0.01272 -0.01504 1.02939 D33 -0.00217 -0.00003 -0.00126 0.00200 0.00066 -0.00151 D34 3.13895 -0.00005 -0.00174 0.00194 0.00021 3.13916 D35 3.14018 0.00005 0.00109 -0.00054 0.00040 3.14057 D36 -0.00189 0.00003 0.00061 -0.00060 -0.00005 -0.00194 D37 -2.86646 0.00299 0.02397 0.04479 0.07214 -2.79432 D38 -0.02437 -0.00104 -0.01085 -0.00269 -0.01303 -0.03739 D39 0.04439 0.00074 0.00790 -0.00216 0.00614 0.05054 D40 -2.05705 -0.00187 0.00551 -0.01806 -0.01221 -2.06926 D41 2.20226 -0.00111 -0.00365 -0.00640 -0.00926 2.19300 D42 0.00941 0.00057 0.00525 0.00409 0.00861 0.01802 D43 -2.16988 0.00036 -0.00153 0.00781 0.00521 -2.16467 D44 2.18670 0.00078 0.00657 0.00759 0.01245 2.19915 D45 3.03519 -0.00060 -0.00339 -0.01495 -0.01476 3.02042 D46 0.85590 -0.00081 -0.01017 -0.01124 -0.01816 0.83774 D47 -1.07070 -0.00038 -0.00207 -0.01145 -0.01093 -1.08163 Item Value Threshold Converged? Maximum Force 0.009173 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.054741 0.001800 NO RMS Displacement 0.014684 0.001200 NO Predicted change in Energy=-7.154385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.505981 -0.581809 -0.044917 2 6 0 -5.117738 -0.537446 -0.041490 3 6 0 -4.424547 0.695237 -0.014540 4 6 0 -5.165920 1.881334 0.000790 5 6 0 -6.574599 1.827930 0.001547 6 6 0 -7.242974 0.610005 -0.020136 7 1 0 -7.022419 -1.540226 -0.067093 8 1 0 -4.551830 -1.467759 -0.060547 9 1 0 -7.145902 2.755448 0.019863 10 1 0 -8.330396 0.579513 -0.017072 11 8 0 -3.129630 3.286444 0.036924 12 16 0 -1.960564 2.193571 0.023290 13 8 0 -0.656778 1.635784 0.211718 14 6 0 -4.550512 3.247645 0.000565 15 1 0 -4.820563 3.788871 -0.928494 16 1 0 -4.871695 3.829417 0.885862 17 6 0 -2.945577 0.620425 0.006400 18 1 0 -2.604408 0.032972 0.880456 19 1 0 -2.577327 0.041353 -0.861321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388956 0.000000 3 C 2.442158 1.414478 0.000000 4 C 2.804448 2.419630 1.398820 0.000000 5 C 2.411163 2.778362 2.430222 1.409691 0.000000 6 C 1.401497 2.415311 2.819721 2.435337 1.389437 7 H 1.088928 2.152680 3.427681 3.893363 3.398489 8 H 2.145660 1.089081 2.167226 3.405480 3.867430 9 H 3.398674 3.867864 3.413420 2.164433 1.089502 10 H 2.162853 3.401377 3.907564 3.421837 2.154464 11 O 5.135156 4.310552 2.897208 2.474291 3.741166 12 S 5.326181 4.174973 2.884034 3.220607 4.628552 13 O 6.260731 4.968622 3.889974 4.520746 5.924668 14 C 4.300075 3.827588 2.555559 1.498510 2.472352 15 H 4.766989 4.426297 3.250033 2.149776 2.790503 16 H 4.795431 4.471019 3.291467 2.159849 2.772697 17 C 3.758255 2.461959 1.481009 2.553399 3.824643 18 H 4.056667 2.737187 2.133663 3.278963 4.444859 19 H 4.060685 2.731450 2.134671 3.290833 4.462576 6 7 8 9 10 6 C 0.000000 7 H 2.162023 0.000000 8 H 3.400145 2.471660 0.000000 9 H 2.148011 4.298329 4.956930 0.000000 10 H 1.087854 2.491305 4.297764 2.477718 0.000000 11 O 4.907767 6.201723 4.963326 4.051258 5.863306 12 S 5.514837 6.290612 4.486316 5.215693 6.571269 13 O 6.669629 7.119421 4.987739 6.587806 7.749353 14 C 3.769207 5.388749 4.715800 2.641720 4.626745 15 H 4.098582 5.830047 5.334576 2.715611 4.842478 16 H 4.099806 5.862321 5.390555 2.659959 4.831126 17 C 4.297491 4.614592 2.635345 4.711819 5.385026 18 H 4.760287 4.784520 2.632515 5.364483 5.821616 19 H 4.774852 4.784457 2.610999 5.386528 5.839536 11 12 13 14 15 11 O 0.000000 12 S 1.600398 0.000000 13 O 2.978293 1.430555 0.000000 14 C 1.421876 2.796323 4.219460 0.000000 15 H 2.010900 3.410348 4.824207 1.108604 0.000000 16 H 2.012537 3.448871 4.799169 1.106964 1.815529 17 C 2.672539 1.856159 2.512311 3.078658 3.798506 18 H 3.401836 2.411941 2.609497 3.859489 4.721273 19 H 3.412111 2.407276 2.717008 3.862203 4.368124 16 17 18 19 16 H 0.000000 17 C 3.844608 0.000000 18 H 4.421947 1.107010 0.000000 19 H 4.760904 1.106288 1.742007 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 -2.968980 -1.134438 0.000516 2 6 0 -1.643796 -1.549595 -0.026518 3 6 0 -0.583033 -0.613915 -0.020710 4 6 0 -0.892096 0.750093 0.004963 5 6 0 -2.239455 1.163429 0.036670 6 6 0 -3.271816 0.233501 0.035514 7 1 0 -3.772495 -1.869345 -0.005712 8 1 0 -1.416254 -2.614302 -0.053346 9 1 0 -2.473027 2.227276 0.062888 10 1 0 -4.308315 0.562702 0.062417 11 8 0 1.493520 1.406389 -0.010152 12 16 0 2.237052 -0.010402 -0.043902 13 8 0 3.288388 -0.966805 0.118805 14 6 0 0.138626 1.837628 -0.015356 15 1 0 0.041256 2.439957 -0.940949 16 1 0 0.046582 2.490447 0.873870 17 6 0 0.788954 -1.171516 -0.031629 18 1 0 0.937021 -1.840768 0.837652 19 1 0 0.926707 -1.837326 -0.904322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576114 0.6625522 0.5209922 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 337.8642187807 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 0.000164 0.000309 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.451145473194E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.001001483 -0.000997806 -0.000137768 2 6 0.000969751 -0.000483290 -0.000037271 3 6 -0.000811708 -0.001114583 0.000452896 4 6 0.000110087 0.000043454 -0.000004698 5 6 0.000376409 0.001026103 0.000027274 6 6 -0.001032183 -0.000316542 0.000137050 7 1 -0.000112647 -0.000007857 0.000061292 8 1 0.000225624 -0.000148455 0.000120251 9 1 -0.000100588 0.000158752 -0.000064066 10 1 -0.000143166 -0.000076049 -0.000076344 11 8 0.007255345 -0.005165501 -0.000567190 12 16 -0.004359623 0.010703603 -0.006186155 13 8 0.003574626 -0.001390064 0.004439274 14 6 -0.001859500 -0.000971521 0.001979284 15 1 -0.000207085 0.001942970 -0.000223087 16 1 -0.001113572 0.001389683 0.000446083 17 6 -0.002462262 -0.002968897 -0.000300682 18 1 0.000229754 -0.000981216 0.001561447 19 1 0.000462220 -0.000642785 -0.001627587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010703603 RMS 0.002409870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005912719 RMS 0.001203333 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.98D-04 DEPred=-7.15D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4000D+00 3.7247D-01 Trust test= 1.25D+00 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01775 0.01822 0.01836 0.02012 0.02021 Eigenvalues --- 0.02123 0.02154 0.02199 0.02284 0.02383 Eigenvalues --- 0.03104 0.04407 0.05613 0.06501 0.07995 Eigenvalues --- 0.08097 0.10396 0.12266 0.12610 0.13080 Eigenvalues --- 0.15984 0.16000 0.16006 0.16033 0.16655 Eigenvalues --- 0.22000 0.22616 0.23371 0.24627 0.24660 Eigenvalues --- 0.24933 0.33655 0.33683 0.33685 0.33710 Eigenvalues --- 0.37148 0.37233 0.37286 0.38339 0.39526 Eigenvalues --- 0.40461 0.40593 0.42208 0.44386 0.45654 Eigenvalues --- 0.48451 0.51537 0.53942 0.67818 0.83759 Eigenvalues --- 1.05437 RFO step: Lambda=-4.65895612D-04 EMin= 1.77457704D-02 Quartic linear search produced a step of 0.46377. Iteration 1 RMS(Cart)= 0.01024725 RMS(Int)= 0.00028249 Iteration 2 RMS(Cart)= 0.00018712 RMS(Int)= 0.00023367 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62475 0.00152 -0.00154 0.00383 0.00230 2.62704 R2 2.64845 0.00102 -0.00145 0.00392 0.00248 2.65092 R3 2.05778 0.00006 -0.00009 0.00057 0.00047 2.05825 R4 2.67298 0.00075 -0.00223 0.00299 0.00076 2.67373 R5 2.05806 0.00024 -0.00021 0.00105 0.00084 2.05890 R6 2.64339 0.00148 -0.00123 0.00490 0.00360 2.64699 R7 2.79870 0.00127 -0.00187 0.00158 -0.00030 2.79840 R8 2.66393 0.00051 -0.00180 0.00147 -0.00033 2.66360 R9 2.83177 0.00169 0.00302 0.00143 0.00439 2.83616 R10 2.62566 0.00155 -0.00122 0.00377 0.00255 2.62821 R11 2.05886 0.00019 -0.00006 0.00062 0.00056 2.05942 R12 2.05575 0.00015 -0.00001 0.00069 0.00068 2.05642 R13 3.02431 -0.00591 -0.00400 -0.00614 -0.01008 3.01424 R14 2.68696 0.00334 -0.00104 0.00264 0.00161 2.68856 R15 2.70336 0.00438 0.00585 0.00481 0.01065 2.71401 R16 3.50763 0.00565 0.00670 0.00631 0.01307 3.52070 R17 2.09496 0.00119 0.00231 0.00171 0.00402 2.09898 R18 2.09186 0.00141 0.00325 0.00235 0.00560 2.09746 R19 2.09195 0.00182 0.00049 0.00355 0.00404 2.09599 R20 2.09058 0.00177 0.00124 0.00313 0.00436 2.09495 A1 2.09253 -0.00019 0.00031 -0.00041 -0.00011 2.09242 A2 2.09692 0.00019 0.00093 0.00044 0.00137 2.09829 A3 2.09374 -0.00001 -0.00124 -0.00003 -0.00127 2.09247 A4 2.11496 -0.00016 -0.00026 -0.00087 -0.00115 2.11381 A5 2.08521 0.00020 0.00224 0.00076 0.00301 2.08822 A6 2.08302 -0.00004 -0.00197 0.00010 -0.00186 2.08116 A7 2.07079 0.00042 -0.00009 0.00119 0.00110 2.07189 A8 2.03269 0.00040 0.00369 0.00095 0.00467 2.03736 A9 2.17967 -0.00082 -0.00358 -0.00216 -0.00577 2.17390 A10 2.09151 -0.00030 0.00079 -0.00060 0.00021 2.09172 A11 2.15971 0.00040 -0.00344 0.00115 -0.00238 2.15733 A12 2.03189 -0.00010 0.00264 -0.00050 0.00220 2.03409 A13 2.11051 0.00012 -0.00091 -0.00003 -0.00096 2.10955 A14 2.08490 -0.00006 -0.00022 0.00018 -0.00003 2.08486 A15 2.08777 -0.00006 0.00113 -0.00015 0.00100 2.08877 A16 2.08602 0.00011 0.00022 0.00074 0.00095 2.08697 A17 2.09655 -0.00013 -0.00110 -0.00048 -0.00158 2.09497 A18 2.10061 0.00002 0.00088 -0.00026 0.00063 2.10124 A19 2.36189 0.00149 -0.00189 0.00303 0.00132 2.36321 A20 2.76764 -0.00176 0.01008 -0.00952 -0.00093 2.76671 A21 1.76317 0.00007 -0.00367 -0.00036 -0.00430 1.75886 A22 1.72580 0.00119 -0.01080 0.00049 -0.01084 1.71496 A23 2.02113 -0.00064 0.00660 -0.00134 0.00520 2.02634 A24 1.92327 0.00120 0.00785 0.00733 0.01525 1.93852 A25 1.93897 0.00022 -0.01821 0.00304 -0.01528 1.92369 A26 1.82506 -0.00041 -0.00744 -0.00374 -0.01125 1.81381 A27 1.82880 0.00067 0.01626 0.00261 0.01904 1.84785 A28 1.92087 -0.00117 -0.00464 -0.00918 -0.01376 1.90711 A29 2.07974 -0.00049 0.00600 -0.00003 0.00609 2.08584 A30 1.92382 -0.00040 0.00309 -0.00338 -0.00012 1.92370 A31 1.92598 0.00038 0.00299 0.00153 0.00434 1.93031 A32 1.85357 0.00051 -0.00812 0.00110 -0.00722 1.84635 A33 1.84847 -0.00006 -0.00770 -0.00153 -0.00916 1.83931 A34 1.81207 0.00017 0.00300 0.00281 0.00570 1.81777 D1 -0.00104 -0.00003 0.00049 -0.00077 -0.00026 -0.00130 D2 3.14127 -0.00005 0.00058 -0.00229 -0.00173 3.13955 D3 3.14025 0.00000 0.00001 0.00090 0.00093 3.14118 D4 -0.00062 -0.00002 0.00010 -0.00062 -0.00054 -0.00116 D5 0.00509 -0.00003 -0.00202 -0.00061 -0.00261 0.00248 D6 -3.13558 -0.00003 -0.00181 -0.00102 -0.00283 -3.13842 D7 -3.13620 -0.00006 -0.00154 -0.00228 -0.00379 -3.13999 D8 0.00631 -0.00006 -0.00133 -0.00269 -0.00402 0.00229 D9 -0.00657 0.00009 0.00274 0.00246 0.00513 -0.00144 D10 3.12664 0.00003 0.00515 0.00029 0.00543 3.13207 D11 3.13431 0.00011 0.00265 0.00398 0.00659 3.14090 D12 -0.01567 0.00005 0.00506 0.00181 0.00689 -0.00878 D13 0.01006 -0.00010 -0.00440 -0.00275 -0.00709 0.00297 D14 -3.11837 -0.00020 -0.00301 -0.00738 -0.01026 -3.12863 D15 -3.12238 -0.00003 -0.00710 -0.00040 -0.00747 -3.12985 D16 0.03238 -0.00014 -0.00570 -0.00503 -0.01065 0.02174 D17 3.12988 -0.00010 -0.00181 -0.00205 -0.00370 3.12618 D18 -1.00480 -0.00015 -0.00555 -0.00361 -0.00902 -1.01382 D19 0.98655 0.00003 0.00146 -0.00127 0.00030 0.98684 D20 -0.02069 -0.00016 0.00080 -0.00435 -0.00334 -0.02403 D21 2.12782 -0.00021 -0.00294 -0.00591 -0.00866 2.11916 D22 -2.16402 -0.00003 0.00407 -0.00357 0.00066 -2.16336 D23 -0.00619 0.00004 0.00296 0.00144 0.00436 -0.00182 D24 3.13491 0.00004 0.00308 0.00095 0.00403 3.13894 D25 3.12318 0.00014 0.00163 0.00574 0.00729 3.13047 D26 -0.01891 0.00014 0.00175 0.00526 0.00695 -0.01195 D27 -0.04176 0.00033 0.00405 0.01136 0.01529 -0.02647 D28 2.02460 0.00025 0.00459 0.01106 0.01571 2.04030 D29 -2.12496 -0.00026 -0.00833 0.00652 -0.00171 -2.12667 D30 3.11259 0.00023 0.00541 0.00688 0.01223 3.12481 D31 -1.10424 0.00015 0.00595 0.00659 0.01264 -1.09160 D32 1.02939 -0.00036 -0.00697 0.00205 -0.00478 1.02461 D33 -0.00151 0.00002 0.00031 0.00028 0.00057 -0.00094 D34 3.13916 0.00002 0.00010 0.00069 0.00080 3.13996 D35 3.14057 0.00003 0.00018 0.00077 0.00091 3.14149 D36 -0.00194 0.00003 -0.00002 0.00118 0.00114 -0.00080 D37 -2.79432 0.00255 0.03346 0.06444 0.09851 -2.69581 D38 -0.03739 -0.00017 -0.00604 0.00056 -0.00529 -0.04268 D39 0.05054 -0.00010 0.00285 -0.00887 -0.00598 0.04455 D40 -2.06926 -0.00093 -0.00566 -0.01460 -0.02018 -2.08944 D41 2.19300 0.00027 -0.00429 -0.00389 -0.00789 2.18512 D42 0.01802 0.00028 0.00399 0.00609 0.00986 0.02788 D43 -2.16467 0.00075 0.00242 0.00977 0.01190 -2.15277 D44 2.19915 0.00038 0.00577 0.00680 0.01217 2.21132 D45 3.02042 -0.00131 -0.00685 -0.01942 -0.02546 2.99496 D46 0.83774 -0.00084 -0.00842 -0.01574 -0.02343 0.81431 D47 -1.08163 -0.00121 -0.00507 -0.01871 -0.02316 -1.10479 Item Value Threshold Converged? Maximum Force 0.005913 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.040848 0.001800 NO RMS Displacement 0.010261 0.001200 NO Predicted change in Energy=-3.412802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.509162 -0.584941 -0.041340 2 6 0 -5.119652 -0.542299 -0.037130 3 6 0 -4.426115 0.690767 -0.016214 4 6 0 -5.167082 1.879371 -0.001418 5 6 0 -6.575657 1.827985 -0.003908 6 6 0 -7.245202 0.609121 -0.023096 7 1 0 -7.028251 -1.542323 -0.057918 8 1 0 -4.551898 -1.472122 -0.049411 9 1 0 -7.145793 2.756641 0.010179 10 1 0 -8.332982 0.578462 -0.023354 11 8 0 -3.123823 3.286368 0.028896 12 16 0 -1.955801 2.200443 0.001999 13 8 0 -0.657647 1.628154 0.225451 14 6 0 -4.545762 3.245540 0.004990 15 1 0 -4.813973 3.810487 -0.912953 16 1 0 -4.880863 3.815182 0.896704 17 6 0 -2.946900 0.622863 -0.000891 18 1 0 -2.598730 0.046121 0.880222 19 1 0 -2.574069 0.042890 -0.869002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390171 0.000000 3 C 2.442775 1.414880 0.000000 4 C 2.806351 2.422398 1.400724 0.000000 5 C 2.414132 2.781960 2.431861 1.409514 0.000000 6 C 1.402809 2.417423 2.820278 2.435691 1.390787 7 H 1.089178 2.154815 3.429219 3.895527 3.400990 8 H 2.148962 1.089525 2.166798 3.407823 3.871482 9 H 3.402076 3.871756 3.415432 2.164494 1.089796 10 H 2.163365 3.403203 3.908488 3.422831 2.156358 11 O 5.143198 4.318146 2.904332 2.481021 3.747414 12 S 5.337916 4.187376 2.895152 3.227293 4.634849 13 O 6.261725 4.968833 3.890816 4.522121 5.925823 14 C 4.304611 3.831299 2.557661 1.500832 2.475887 15 H 4.790945 4.450534 3.269132 2.164438 2.803605 16 H 4.784597 4.462814 3.286668 2.153116 2.762676 17 C 3.761667 2.465718 1.480852 2.551082 3.823638 18 H 4.066817 2.746420 2.135065 3.276358 4.446648 19 H 4.069908 2.741249 2.139408 3.293794 4.466280 6 7 8 9 10 6 C 0.000000 7 H 2.162635 0.000000 8 H 3.403844 2.477362 0.000000 9 H 2.150076 4.301109 4.961277 0.000000 10 H 1.088212 2.490230 4.301415 2.480928 0.000000 11 O 4.914888 6.210342 4.968778 4.056748 5.871186 12 S 5.523649 6.304097 4.497788 5.219716 6.580266 13 O 6.670539 7.121574 4.985223 6.589071 7.750776 14 C 3.773390 5.393546 4.717979 2.645602 4.632186 15 H 4.117215 5.855483 5.359136 2.720322 4.860123 16 H 4.088393 5.850251 5.381350 2.652611 4.820787 17 C 4.298382 4.620466 2.639571 4.709972 5.386312 18 H 4.766830 4.798325 2.642754 5.364669 5.829364 19 H 4.780759 4.796925 2.622746 5.388698 5.845258 11 12 13 14 15 11 O 0.000000 12 S 1.595065 0.000000 13 O 2.978310 1.436193 0.000000 14 C 1.422726 2.792872 4.216868 0.000000 15 H 2.004592 3.405661 4.830485 1.110731 0.000000 16 H 2.029760 3.458882 4.803043 1.109927 1.810899 17 C 2.669541 1.863074 2.510482 3.071617 3.805097 18 H 3.391118 2.413656 2.588311 3.846199 4.721571 19 H 3.410074 2.407475 2.717272 3.861140 4.383365 16 17 18 19 16 H 0.000000 17 C 3.838853 0.000000 18 H 4.406158 1.109150 0.000000 19 H 4.761219 1.108597 1.749401 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 -2.974535 -1.133115 0.001650 2 6 0 -1.649054 -1.551486 -0.023658 3 6 0 -0.587114 -0.616521 -0.020689 4 6 0 -0.893757 0.749953 0.006637 5 6 0 -2.240081 1.166355 0.034090 6 6 0 -3.274656 0.236871 0.032303 7 1 0 -3.780759 -1.865441 -0.001404 8 1 0 -1.420408 -2.616525 -0.045489 9 1 0 -2.471322 2.231071 0.057781 10 1 0 -4.311348 0.566949 0.055146 11 8 0 1.499557 1.403587 -0.010020 12 16 0 2.242863 -0.006857 -0.058753 13 8 0 3.283731 -0.976526 0.138693 14 6 0 0.143660 1.834461 -0.003722 15 1 0 0.057873 2.460384 -0.917277 16 1 0 0.034027 2.478776 0.893371 17 6 0 0.786768 -1.168899 -0.036491 18 1 0 0.943354 -1.832181 0.838581 19 1 0 0.929090 -1.835524 -0.910759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3545087 0.6609945 0.5200132 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 337.6747427283 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 0.000081 0.000538 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456481331699E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 -0.000619970 0.000357034 0.000005084 2 6 0.000677643 0.000419265 0.000018924 3 6 -0.001306240 0.000238922 0.000256874 4 6 0.001683150 0.000123512 -0.001164214 5 6 0.000441049 0.000101218 0.000037939 6 6 0.000151794 -0.000614056 0.000053037 7 1 0.000138899 0.000158122 0.000002937 8 1 -0.000167756 0.000031763 0.000005388 9 1 -0.000077401 -0.000137967 -0.000055750 10 1 0.000148614 0.000056214 -0.000040376 11 8 0.004785952 -0.003295183 0.000455444 12 16 -0.001277873 0.004738565 -0.006950560 13 8 -0.000227872 0.001052143 0.004759833 14 6 -0.003887970 -0.000652556 0.002582691 15 1 -0.000576136 0.000167293 0.000216423 16 1 0.001277031 0.000946699 -0.000162707 17 6 -0.000571447 -0.002709017 -0.000069646 18 1 -0.000190476 -0.000731390 0.000406231 19 1 -0.000400990 -0.000250581 -0.000357552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950560 RMS 0.001737267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089026 RMS 0.000904460 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.34D-04 DEPred=-3.41D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8143D-01 Trust test= 1.56D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01822 0.01835 0.01920 0.02017 Eigenvalues --- 0.02023 0.02124 0.02154 0.02202 0.02288 Eigenvalues --- 0.02528 0.04388 0.05579 0.06461 0.07971 Eigenvalues --- 0.08196 0.09683 0.12503 0.12603 0.13307 Eigenvalues --- 0.15999 0.16000 0.16005 0.16031 0.21575 Eigenvalues --- 0.22017 0.22638 0.24233 0.24534 0.24855 Eigenvalues --- 0.26765 0.33655 0.33683 0.33686 0.33787 Eigenvalues --- 0.37045 0.37241 0.37285 0.38502 0.39559 Eigenvalues --- 0.40382 0.40858 0.42477 0.44743 0.46258 Eigenvalues --- 0.48460 0.52247 0.57959 0.66197 0.85821 Eigenvalues --- 1.02366 RFO step: Lambda=-8.12277940D-04 EMin= 9.08961560D-03 Quartic linear search produced a step of 1.27379. Iteration 1 RMS(Cart)= 0.02137180 RMS(Int)= 0.00733114 Iteration 2 RMS(Cart)= 0.00565430 RMS(Int)= 0.00121239 Iteration 3 RMS(Cart)= 0.00010871 RMS(Int)= 0.00120802 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00120802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62704 0.00005 0.00293 -0.00172 0.00126 2.62830 R2 2.65092 -0.00075 0.00316 -0.00471 -0.00150 2.64942 R3 2.05825 -0.00021 0.00060 -0.00102 -0.00042 2.05783 R4 2.67373 -0.00053 0.00097 -0.00431 -0.00334 2.67040 R5 2.05890 -0.00011 0.00107 -0.00071 0.00036 2.05926 R6 2.64699 -0.00015 0.00458 -0.00128 0.00230 2.64928 R7 2.79840 0.00036 -0.00038 -0.00013 -0.00061 2.79779 R8 2.66360 -0.00023 -0.00043 -0.00245 -0.00294 2.66066 R9 2.83616 -0.00058 0.00559 0.00022 0.00485 2.84101 R10 2.62821 0.00001 0.00325 -0.00160 0.00164 2.62985 R11 2.05942 -0.00008 0.00071 -0.00039 0.00032 2.05974 R12 2.05642 -0.00015 0.00086 -0.00066 0.00020 2.05662 R13 3.01424 -0.00409 -0.01284 -0.01173 -0.02380 2.99043 R14 2.68856 0.00175 0.00205 0.00457 0.00664 2.69520 R15 2.71401 0.00012 0.01357 0.00679 0.02036 2.73437 R16 3.52070 0.00330 0.01665 0.00869 0.02623 3.54693 R17 2.09898 0.00005 0.00512 0.00261 0.00773 2.10671 R18 2.09746 -0.00003 0.00713 0.00310 0.01023 2.10769 R19 2.09599 0.00064 0.00515 0.00300 0.00815 2.10414 R20 2.09495 0.00028 0.00556 0.00205 0.00761 2.10255 A1 2.09242 -0.00008 -0.00014 -0.00020 -0.00037 2.09206 A2 2.09829 -0.00001 0.00175 0.00077 0.00254 2.10083 A3 2.09247 0.00009 -0.00161 -0.00057 -0.00217 2.09030 A4 2.11381 0.00004 -0.00146 0.00038 -0.00117 2.11264 A5 2.08822 -0.00015 0.00383 0.00067 0.00454 2.09276 A6 2.08116 0.00011 -0.00237 -0.00105 -0.00338 2.07778 A7 2.07189 0.00021 0.00140 0.00055 0.00191 2.07380 A8 2.03736 -0.00033 0.00595 0.00084 0.00705 2.04441 A9 2.17390 0.00012 -0.00735 -0.00142 -0.00898 2.16492 A10 2.09172 -0.00037 0.00026 -0.00138 -0.00076 2.09096 A11 2.15733 0.00094 -0.00303 0.00178 -0.00237 2.15496 A12 2.03409 -0.00056 0.00281 -0.00037 0.00317 2.03727 A13 2.10955 0.00020 -0.00123 0.00052 -0.00090 2.10865 A14 2.08486 0.00004 -0.00004 0.00051 0.00056 2.08543 A15 2.08877 -0.00024 0.00127 -0.00103 0.00034 2.08911 A16 2.08697 0.00000 0.00121 0.00014 0.00126 2.08823 A17 2.09497 0.00005 -0.00202 -0.00061 -0.00257 2.09239 A18 2.10124 -0.00006 0.00080 0.00047 0.00132 2.10256 A19 2.36321 0.00089 0.00168 0.00196 0.00609 2.36930 A20 2.76671 -0.00347 -0.00118 -0.02692 -0.03348 2.73323 A21 1.75886 0.00055 -0.00548 0.00006 -0.00904 1.74982 A22 1.71496 0.00215 -0.01381 0.00078 -0.02183 1.69313 A23 2.02634 -0.00097 0.00663 -0.00097 0.00528 2.03162 A24 1.93852 -0.00026 0.01943 0.00916 0.02850 1.96703 A25 1.92369 0.00188 -0.01946 -0.00129 -0.02052 1.90317 A26 1.81381 0.00055 -0.01433 -0.00642 -0.02085 1.79296 A27 1.84785 -0.00082 0.02426 0.00947 0.03407 1.88192 A28 1.90711 -0.00052 -0.01753 -0.01105 -0.02828 1.87883 A29 2.08584 -0.00152 0.00776 -0.00124 0.00839 2.09423 A30 1.92370 -0.00045 -0.00015 -0.00222 -0.00314 1.92056 A31 1.93031 0.00051 0.00552 0.00305 0.00837 1.93869 A32 1.84635 0.00122 -0.00920 0.00072 -0.00904 1.83731 A33 1.83931 0.00055 -0.01167 -0.00394 -0.01626 1.82305 A34 1.81777 -0.00010 0.00726 0.00436 0.01167 1.82944 D1 -0.00130 -0.00007 -0.00034 -0.00063 -0.00100 -0.00230 D2 3.13955 -0.00009 -0.00220 0.00005 -0.00222 3.13732 D3 3.14118 -0.00002 0.00118 -0.00106 0.00013 3.14131 D4 -0.00116 -0.00004 -0.00068 -0.00038 -0.00110 -0.00225 D5 0.00248 0.00001 -0.00332 -0.00229 -0.00559 -0.00311 D6 -3.13842 0.00002 -0.00361 -0.00219 -0.00579 3.13898 D7 -3.13999 -0.00004 -0.00483 -0.00187 -0.00671 3.13648 D8 0.00229 -0.00003 -0.00512 -0.00176 -0.00690 -0.00461 D9 -0.00144 0.00006 0.00653 0.00392 0.01046 0.00902 D10 3.13207 -0.00023 0.00692 0.00087 0.00759 3.13966 D11 3.14090 0.00008 0.00839 0.00324 0.01167 -3.13062 D12 -0.00878 -0.00021 0.00878 0.00019 0.00881 0.00002 D13 0.00297 0.00002 -0.00903 -0.00428 -0.01329 -0.01032 D14 -3.12863 -0.00019 -0.01307 -0.00870 -0.02170 3.13286 D15 -3.12985 0.00033 -0.00952 -0.00099 -0.01030 -3.14015 D16 0.02174 0.00012 -0.01357 -0.00540 -0.01871 0.00303 D17 3.12618 -0.00015 -0.00471 -0.01148 -0.01600 3.11018 D18 -1.01382 -0.00007 -0.01150 -0.01348 -0.02483 -1.03865 D19 0.98684 -0.00016 0.00038 -0.00772 -0.00758 0.97927 D20 -0.02403 -0.00045 -0.00425 -0.01472 -0.01897 -0.04299 D21 2.11916 -0.00037 -0.01103 -0.01672 -0.02780 2.09136 D22 -2.16336 -0.00046 0.00084 -0.01096 -0.01054 -2.17391 D23 -0.00182 -0.00008 0.00556 0.00144 0.00694 0.00512 D24 3.13894 -0.00004 0.00513 0.00278 0.00790 -3.13634 D25 3.13047 0.00012 0.00928 0.00556 0.01477 -3.13795 D26 -0.01195 0.00017 0.00885 0.00691 0.01572 0.00377 D27 -0.02647 0.00043 0.01948 0.02189 0.04159 0.01513 D28 2.04030 0.00028 0.02001 0.01978 0.03986 2.08017 D29 -2.12667 0.00073 -0.00218 0.01107 0.00893 -2.11774 D30 3.12481 0.00023 0.01557 0.01761 0.03344 -3.12493 D31 -1.09160 0.00007 0.01610 0.01550 0.03171 -1.05989 D32 1.02461 0.00052 -0.00609 0.00679 0.00078 1.02539 D33 -0.00094 0.00007 0.00073 0.00190 0.00264 0.00171 D34 3.13996 0.00006 0.00102 0.00180 0.00283 -3.14039 D35 3.14149 0.00002 0.00116 0.00055 0.00168 -3.14002 D36 -0.00080 0.00001 0.00145 0.00045 0.00187 0.00107 D37 -2.69581 0.00246 0.12548 0.13579 0.25844 -2.43737 D38 -0.04268 0.00021 -0.00674 0.00104 -0.00483 -0.04752 D39 0.04455 -0.00059 -0.00762 -0.01904 -0.02740 0.01716 D40 -2.08944 -0.00009 -0.02570 -0.02533 -0.05124 -2.14068 D41 2.18512 0.00058 -0.01005 -0.01410 -0.02398 2.16114 D42 0.02788 0.00030 0.01256 0.01575 0.02801 0.05589 D43 -2.15277 0.00095 0.01515 0.01906 0.03416 -2.11860 D44 2.21132 0.00036 0.01550 0.01551 0.03111 2.24244 D45 2.99496 -0.00206 -0.03243 -0.04104 -0.07423 2.92073 D46 0.81431 -0.00140 -0.02984 -0.03773 -0.06807 0.74624 D47 -1.10479 -0.00200 -0.02950 -0.04127 -0.07112 -1.17591 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.111968 0.001800 NO RMS Displacement 0.023210 0.001200 NO Predicted change in Energy=-7.032070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.513176 -0.587883 -0.035022 2 6 0 -5.122917 -0.547911 -0.031509 3 6 0 -4.429265 0.683213 -0.023143 4 6 0 -5.167642 1.874845 -0.007309 5 6 0 -6.574756 1.826306 -0.012674 6 6 0 -7.246013 0.607330 -0.027438 7 1 0 -7.036466 -1.542842 -0.041741 8 1 0 -4.552671 -1.476509 -0.033365 9 1 0 -7.143671 2.755987 -0.005278 10 1 0 -8.333879 0.576442 -0.032647 11 8 0 -3.112724 3.281489 -0.002276 12 16 0 -1.948107 2.211510 -0.057252 13 8 0 -0.669768 1.621690 0.276932 14 6 0 -4.538270 3.240004 0.013688 15 1 0 -4.811851 3.853641 -0.875936 16 1 0 -4.885621 3.786955 0.921532 17 6 0 -2.949903 0.624758 -0.017409 18 1 0 -2.593244 0.075303 0.882977 19 1 0 -2.569417 0.034384 -0.880323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390838 0.000000 3 C 2.441006 1.413113 0.000000 4 C 2.806467 2.423290 1.401941 0.000000 5 C 2.415077 2.783002 2.431029 1.407961 0.000000 6 C 1.402013 2.417051 2.817774 2.434467 1.391657 7 H 1.088956 2.156771 3.428289 3.895417 3.400762 8 H 2.152496 1.089714 2.163269 3.407410 3.872705 9 H 3.402921 3.872967 3.415363 2.163586 1.089965 10 H 2.161161 3.402124 3.906086 3.422215 2.158026 11 O 5.151328 4.325047 2.912860 2.490253 3.755440 12 S 5.355086 4.206481 2.914275 3.237474 4.642870 13 O 6.254994 4.963148 3.886464 4.513951 5.915625 14 C 4.307591 3.833034 2.559378 1.503399 2.479215 15 H 4.829987 4.492602 3.305335 2.190145 2.821904 16 H 4.764781 4.444734 3.276261 2.144399 2.751374 17 C 3.764003 2.469279 1.480527 2.545817 3.818808 18 H 4.080246 2.761146 2.135786 3.264734 4.440793 19 H 4.081052 2.753165 2.148202 3.301549 4.472867 6 7 8 9 10 6 C 0.000000 7 H 2.160406 0.000000 8 H 3.405365 2.484694 0.000000 9 H 2.151207 4.300320 4.962669 0.000000 10 H 1.088317 2.484901 4.302574 2.483498 0.000000 11 O 4.922991 6.218640 4.971213 4.065058 5.880363 12 S 5.535530 6.323511 4.515064 5.224273 6.591823 13 O 6.660974 7.116927 4.977154 6.578578 7.741252 14 C 3.776842 5.396264 4.716769 2.650046 4.637171 15 H 4.145315 5.896340 5.402555 2.720344 4.884246 16 H 4.072102 5.827587 5.359733 2.649653 4.807113 17 C 4.296157 4.625913 2.642810 4.704250 5.384214 18 H 4.770762 4.818269 2.662172 5.355506 5.834758 19 H 4.788135 4.810965 2.633142 5.394128 5.851616 11 12 13 14 15 11 O 0.000000 12 S 1.582469 0.000000 13 O 2.966635 1.446969 0.000000 14 C 1.426240 2.787791 4.201613 0.000000 15 H 1.994411 3.401156 4.844333 1.114822 0.000000 16 H 2.062058 3.474052 4.783023 1.115342 1.800217 17 C 2.661759 1.876956 2.505898 3.059965 3.824866 18 H 3.366476 2.421490 2.541331 3.814987 4.721423 19 H 3.407321 2.409014 2.732663 3.866735 4.428911 16 17 18 19 16 H 0.000000 17 C 3.824671 0.000000 18 H 4.362665 1.113464 0.000000 19 H 4.763746 1.112624 1.763936 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 -2.982391 -1.126522 0.002264 2 6 0 -1.658062 -1.550767 -0.022242 3 6 0 -0.594609 -0.620200 -0.023195 4 6 0 -0.894517 0.748830 0.012184 5 6 0 -2.237619 1.170614 0.035147 6 6 0 -3.276032 0.244129 0.029296 7 1 0 -3.793374 -1.853248 0.002474 8 1 0 -1.429020 -2.616004 -0.039226 9 1 0 -2.464948 2.236372 0.057647 10 1 0 -4.312222 0.576491 0.046014 11 8 0 1.510857 1.392696 -0.019009 12 16 0 2.252436 -0.002809 -0.101691 13 8 0 3.267790 -0.987276 0.204248 14 6 0 0.153098 1.827036 0.025678 15 1 0 0.083218 2.505896 -0.855852 16 1 0 0.023542 2.448882 0.942472 17 6 0 0.781065 -1.166902 -0.047664 18 1 0 0.950811 -1.812944 0.843188 19 1 0 0.928235 -1.841176 -0.920377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3536066 0.6593437 0.5195955 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 337.5479570243 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000498 0.000137 0.001250 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467189686211E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-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 -0.000301991 0.000272278 0.000124939 2 6 0.000894137 -0.000055019 -0.000139154 3 6 0.000248203 0.002511715 -0.000013208 4 6 0.003756957 0.001954435 -0.002738859 5 6 -0.000166306 0.000283330 -0.000113245 6 6 -0.000062815 -0.000292638 -0.000025797 7 1 0.000370840 -0.000104920 -0.000065787 8 1 -0.000585031 -0.000147545 -0.000159358 9 1 -0.000133574 -0.000287815 0.000015332 10 1 0.000157140 0.000350858 0.000045939 11 8 -0.001410833 0.002462244 0.002180315 12 16 0.004114132 -0.009032615 -0.007913949 13 8 -0.006215425 0.006115808 0.005104021 14 6 -0.005745236 0.000585587 0.003921639 15 1 -0.000927809 -0.003069640 0.000718728 16 1 0.005424996 -0.000195646 -0.001115887 17 6 0.003104771 -0.001795022 0.000031081 18 1 -0.000662184 -0.000065200 -0.001859353 19 1 -0.001859971 0.000509803 0.002002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032615 RMS 0.002729267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007289057 RMS 0.001741484 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 7 8 9 10 DE= -1.07D-03 DEPred=-7.03D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.4000D+00 9.8177D-01 Trust test= 1.52D+00 RLast= 3.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.01823 0.01839 0.01888 0.02018 Eigenvalues --- 0.02024 0.02125 0.02155 0.02202 0.02290 Eigenvalues --- 0.02633 0.04419 0.05548 0.06406 0.07932 Eigenvalues --- 0.08164 0.09329 0.12531 0.12583 0.13135 Eigenvalues --- 0.15990 0.16000 0.16005 0.16031 0.21964 Eigenvalues --- 0.22194 0.22663 0.23775 0.24594 0.24882 Eigenvalues --- 0.28836 0.33655 0.33684 0.33699 0.33771 Eigenvalues --- 0.37107 0.37236 0.37303 0.39531 0.39821 Eigenvalues --- 0.40388 0.40966 0.42625 0.45804 0.46409 Eigenvalues --- 0.48462 0.53926 0.62311 0.66039 1.00757 Eigenvalues --- 1.33237 RFO step: Lambda=-9.96100825D-04 EMin= 3.93519941D-03 Quartic linear search produced a step of 0.58398. Iteration 1 RMS(Cart)= 0.02772995 RMS(Int)= 0.01267588 Iteration 2 RMS(Cart)= 0.01122056 RMS(Int)= 0.00272763 Iteration 3 RMS(Cart)= 0.00038079 RMS(Int)= 0.00270148 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00270147 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00270147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 -0.00015 0.00074 0.00223 0.00308 2.63138 R2 2.64942 -0.00030 -0.00088 0.00150 0.00073 2.65015 R3 2.05783 -0.00009 -0.00024 0.00019 -0.00006 2.05777 R4 2.67040 0.00006 -0.00195 -0.00010 -0.00204 2.66836 R5 2.05926 -0.00018 0.00021 0.00057 0.00078 2.06004 R6 2.64928 -0.00024 0.00134 0.00358 0.00269 2.65198 R7 2.79779 -0.00079 -0.00036 0.00143 0.00084 2.79863 R8 2.66066 0.00028 -0.00171 -0.00002 -0.00185 2.65881 R9 2.84101 -0.00361 0.00283 0.00249 0.00324 2.84425 R10 2.62985 -0.00031 0.00096 0.00225 0.00320 2.63305 R11 2.05974 -0.00018 0.00019 0.00046 0.00064 2.06038 R12 2.05662 -0.00017 0.00012 0.00050 0.00061 2.05723 R13 2.99043 0.00115 -0.01390 -0.01462 -0.02685 2.96358 R14 2.69520 -0.00205 0.00388 0.00608 0.00998 2.70518 R15 2.73437 -0.00681 0.01189 0.01039 0.02228 2.75666 R16 3.54693 -0.00131 0.01532 0.00988 0.02722 3.57415 R17 2.10671 -0.00204 0.00452 0.00381 0.00833 2.11504 R18 2.10769 -0.00269 0.00598 0.00437 0.01034 2.11803 R19 2.10414 -0.00168 0.00476 0.00439 0.00915 2.11329 R20 2.10255 -0.00246 0.00444 0.00347 0.00791 2.11047 A1 2.09206 0.00004 -0.00022 -0.00046 -0.00074 2.09131 A2 2.10083 -0.00041 0.00148 0.00072 0.00223 2.10306 A3 2.09030 0.00037 -0.00127 -0.00026 -0.00149 2.08881 A4 2.11264 0.00014 -0.00068 -0.00046 -0.00131 2.11133 A5 2.09276 -0.00066 0.00265 0.00145 0.00419 2.09695 A6 2.07778 0.00053 -0.00197 -0.00100 -0.00289 2.07489 A7 2.07380 -0.00011 0.00112 0.00123 0.00229 2.07609 A8 2.04441 -0.00124 0.00412 0.00240 0.00707 2.05148 A9 2.16492 0.00133 -0.00525 -0.00368 -0.00946 2.15546 A10 2.09096 -0.00017 -0.00045 -0.00106 -0.00070 2.09025 A11 2.15496 0.00137 -0.00139 0.00081 -0.00303 2.15193 A12 2.03727 -0.00120 0.00185 0.00025 0.00371 2.04098 A13 2.10865 0.00023 -0.00053 0.00014 -0.00082 2.10783 A14 2.08543 0.00016 0.00033 0.00011 0.00065 2.08608 A15 2.08911 -0.00039 0.00020 -0.00025 0.00017 2.08928 A16 2.08823 -0.00012 0.00073 0.00057 0.00111 2.08934 A17 2.09239 0.00042 -0.00150 -0.00058 -0.00199 2.09041 A18 2.10256 -0.00030 0.00077 0.00001 0.00088 2.10344 A19 2.36930 -0.00064 0.00356 0.00278 0.01180 2.38110 A20 2.73323 -0.00729 -0.01955 -0.05178 -0.07774 2.65549 A21 1.74982 0.00180 -0.00528 -0.00011 -0.01343 1.73639 A22 1.69313 0.00360 -0.01275 -0.00109 -0.03455 1.65858 A23 2.03162 -0.00089 0.00308 -0.00077 0.00155 2.03317 A24 1.96703 -0.00295 0.01665 0.01354 0.02954 1.99656 A25 1.90317 0.00441 -0.01198 -0.00340 -0.01442 1.88875 A26 1.79296 0.00178 -0.01218 -0.01224 -0.02424 1.76872 A27 1.88192 -0.00342 0.01990 0.01432 0.03459 1.91650 A28 1.87883 0.00090 -0.01652 -0.01252 -0.02869 1.85014 A29 2.09423 -0.00298 0.00490 0.00006 0.00920 2.10343 A30 1.92056 -0.00059 -0.00183 -0.00356 -0.00738 1.91319 A31 1.93869 0.00098 0.00489 0.00510 0.00974 1.94843 A32 1.83731 0.00220 -0.00528 -0.00080 -0.00718 1.83013 A33 1.82305 0.00130 -0.00950 -0.00560 -0.01672 1.80633 A34 1.82944 -0.00057 0.00682 0.00541 0.01254 1.84199 D1 -0.00230 -0.00017 -0.00058 -0.00072 -0.00137 -0.00367 D2 3.13732 -0.00021 -0.00130 -0.00169 -0.00309 3.13423 D3 3.14131 -0.00005 0.00008 0.00038 0.00043 -3.14144 D4 -0.00225 -0.00009 -0.00064 -0.00060 -0.00129 -0.00354 D5 -0.00311 0.00008 -0.00327 -0.00160 -0.00487 -0.00798 D6 3.13898 0.00013 -0.00338 -0.00140 -0.00477 3.13421 D7 3.13648 -0.00004 -0.00392 -0.00269 -0.00666 3.12982 D8 -0.00461 0.00002 -0.00403 -0.00249 -0.00656 -0.01117 D9 0.00902 0.00005 0.00611 0.00390 0.01014 0.01916 D10 3.13966 -0.00072 0.00443 -0.00141 0.00270 -3.14082 D11 -3.13062 0.00009 0.00681 0.00486 0.01183 -3.11879 D12 0.00002 -0.00067 0.00514 -0.00045 0.00439 0.00441 D13 -0.01032 0.00016 -0.00776 -0.00474 -0.01262 -0.02294 D14 3.13286 -0.00025 -0.01267 -0.00814 -0.02077 3.11209 D15 -3.14015 0.00100 -0.00601 0.00092 -0.00483 3.13820 D16 0.00303 0.00059 -0.01092 -0.00249 -0.01298 -0.00995 D17 3.11018 -0.00038 -0.00934 -0.01653 -0.02566 3.08452 D18 -1.03865 -0.00021 -0.01450 -0.02085 -0.03520 -1.07385 D19 0.97927 -0.00069 -0.00443 -0.01336 -0.01855 0.96072 D20 -0.04299 -0.00120 -0.01108 -0.02210 -0.03337 -0.07637 D21 2.09136 -0.00103 -0.01623 -0.02642 -0.04291 2.04845 D22 -2.17391 -0.00151 -0.00616 -0.01894 -0.02626 -2.20017 D23 0.00512 -0.00025 0.00405 0.00250 0.00657 0.01169 D24 -3.13634 -0.00018 0.00461 0.00215 0.00681 -3.12953 D25 -3.13795 0.00013 0.00862 0.00568 0.01420 -3.12375 D26 0.00377 0.00020 0.00918 0.00533 0.01444 0.01821 D27 0.01513 0.00081 0.02429 0.02796 0.05266 0.06779 D28 2.08017 0.00021 0.02328 0.02166 0.04463 2.12480 D29 -2.11774 0.00245 0.00521 0.01222 0.01716 -2.10058 D30 -3.12493 0.00041 0.01953 0.02465 0.04473 -3.08019 D31 -1.05989 -0.00018 0.01852 0.01835 0.03670 -1.02318 D32 1.02539 0.00206 0.00046 0.00891 0.00923 1.03462 D33 0.00171 0.00013 0.00154 0.00072 0.00228 0.00399 D34 -3.14039 0.00007 0.00165 0.00052 0.00218 -3.13821 D35 -3.14002 0.00006 0.00098 0.00106 0.00204 -3.13798 D36 0.00107 0.00000 0.00109 0.00086 0.00194 0.00301 D37 -2.43737 0.00110 0.15092 0.15433 0.29573 -2.14164 D38 -0.04752 0.00098 -0.00282 0.00814 0.00785 -0.03966 D39 0.01716 -0.00175 -0.01600 -0.03107 -0.04946 -0.03230 D40 -2.14068 0.00119 -0.02992 -0.03864 -0.06969 -2.21036 D41 2.16114 0.00071 -0.01400 -0.02467 -0.03934 2.12180 D42 0.05589 0.00047 0.01636 0.01887 0.03437 0.09026 D43 -2.11860 0.00149 0.01995 0.02439 0.04417 -2.07443 D44 2.24244 0.00080 0.01817 0.02088 0.03935 2.28179 D45 2.92073 -0.00448 -0.04335 -0.05950 -0.10517 2.81556 D46 0.74624 -0.00345 -0.03975 -0.05398 -0.09537 0.65087 D47 -1.17591 -0.00415 -0.04153 -0.05749 -0.10018 -1.27609 Item Value Threshold Converged? Maximum Force 0.007289 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.160625 0.001800 NO RMS Displacement 0.030789 0.001200 NO Predicted change in Energy=-9.449164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.517011 -0.591961 -0.030370 2 6 0 -5.125055 -0.554187 -0.031698 3 6 0 -4.431543 0.675800 -0.035497 4 6 0 -5.167360 1.870607 -0.014420 5 6 0 -6.573597 1.824999 -0.018042 6 6 0 -7.247212 0.605341 -0.028359 7 1 0 -7.043965 -1.544888 -0.027297 8 1 0 -4.552203 -1.481650 -0.026322 9 1 0 -7.141363 2.755796 -0.013054 10 1 0 -8.335409 0.574844 -0.034297 11 8 0 -3.100359 3.271592 -0.054387 12 16 0 -1.938374 2.221540 -0.135736 13 8 0 -0.705794 1.620663 0.361931 14 6 0 -4.529395 3.233369 0.020777 15 1 0 -4.812592 3.898563 -0.833617 16 1 0 -4.875083 3.758226 0.948813 17 6 0 -2.951369 0.627342 -0.037690 18 1 0 -2.591103 0.115180 0.888866 19 1 0 -2.560576 0.017534 -0.887796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392469 0.000000 3 C 2.440578 1.412034 0.000000 4 C 2.808212 2.425224 1.403365 0.000000 5 C 2.417654 2.785495 2.430917 1.406981 0.000000 6 C 1.402402 2.418277 2.816559 2.434518 1.393351 7 H 1.088926 2.159565 3.428741 3.897103 3.402568 8 H 2.156857 1.090127 2.160841 3.408252 3.875568 9 H 3.405524 3.875800 3.416139 2.163389 1.090306 10 H 2.160560 3.403099 3.905171 3.422854 2.160355 11 O 5.157629 4.328567 2.917284 2.497369 3.762623 12 S 5.375017 4.227342 2.935176 3.250265 4.653643 13 O 6.230558 4.941132 3.864185 4.484382 5.883642 14 C 4.311193 3.834468 2.560059 1.505111 2.482695 15 H 4.869811 4.535161 3.341915 2.215751 2.840065 16 H 4.751722 4.429537 3.266029 2.139241 2.749023 17 C 3.768363 2.474057 1.480970 2.541036 3.815142 18 H 4.093629 2.777842 2.134470 3.245697 4.427891 19 H 4.093903 2.763390 2.158761 3.315416 4.486395 6 7 8 9 10 6 C 0.000000 7 H 2.159813 0.000000 8 H 3.408608 2.492564 0.000000 9 H 2.153113 4.301810 4.965871 0.000000 10 H 1.088640 2.482164 4.306028 2.486514 0.000000 11 O 4.930108 6.225050 4.970106 4.073999 5.888854 12 S 5.550441 6.345455 4.534060 5.231785 6.606357 13 O 6.631241 7.095394 4.956809 6.545661 7.711145 14 C 3.780936 5.399733 4.715310 2.655484 4.642901 15 H 4.173862 5.938041 5.446671 2.720737 4.908794 16 H 4.064794 5.812045 5.339611 2.658210 4.803570 17 C 4.295910 4.633361 2.647763 4.699678 5.384297 18 H 4.770840 4.839748 2.689489 5.337713 5.836144 19 H 4.800907 4.825184 2.637474 5.408037 5.864107 11 12 13 14 15 11 O 0.000000 12 S 1.568259 0.000000 13 O 2.938168 1.458760 0.000000 14 C 1.431522 2.785980 4.163788 0.000000 15 H 1.982936 3.400084 4.846025 1.119229 0.000000 16 H 2.095917 3.487393 4.721925 1.120815 1.789038 17 C 2.648497 1.891359 2.487768 3.047124 3.846887 18 H 3.333467 2.431587 2.469520 3.772752 4.713380 19 H 3.402181 2.410472 2.751737 3.878576 4.487416 16 17 18 19 16 H 0.000000 17 C 3.804773 0.000000 18 H 4.300226 1.118305 0.000000 19 H 4.766850 1.116811 1.779605 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 -2.991080 -1.116653 -0.000026 2 6 0 -1.667594 -1.548562 -0.028466 3 6 0 -0.601116 -0.623111 -0.030124 4 6 0 -0.892107 0.748802 0.020973 5 6 0 -2.231746 1.178225 0.044646 6 6 0 -3.276218 0.256083 0.031931 7 1 0 -3.807589 -1.837119 0.001184 8 1 0 -1.439822 -2.614477 -0.046432 9 1 0 -2.453459 2.245376 0.072915 10 1 0 -4.311311 0.592961 0.047178 11 8 0 1.524750 1.374664 -0.041868 12 16 0 2.264860 -0.002930 -0.159800 13 8 0 3.230735 -0.992140 0.305525 14 6 0 0.167253 1.817214 0.061116 15 1 0 0.111920 2.554847 -0.778829 16 1 0 0.031448 2.410112 1.002528 17 6 0 0.776448 -1.165840 -0.062291 18 1 0 0.956832 -1.786603 0.850245 19 1 0 0.927290 -1.855355 -0.927787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3501099 0.6586100 0.5204973 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 337.5211259922 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000356 0.000256 0.001945 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478013960974E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-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 0.000509127 0.001246904 0.000265656 2 6 0.000282989 0.000003706 -0.000373393 3 6 0.001749705 0.004330942 -0.000295976 4 6 0.004928202 0.003209220 -0.004093794 5 6 -0.000740189 -0.000327982 -0.000255014 6 6 0.000758851 -0.000135686 -0.000111450 7 1 0.000645019 -0.000149240 -0.000142264 8 1 -0.001066923 -0.000134218 -0.000323312 9 1 -0.000099111 -0.000568321 0.000068488 10 1 0.000390466 0.000581456 0.000119567 11 8 -0.009096412 0.011312337 0.004017771 12 16 0.007936321 -0.026665951 -0.004891096 13 8 -0.009506348 0.012579725 0.003426883 14 6 -0.006010611 0.001749767 0.004868889 15 1 -0.001377270 -0.006275311 0.000936836 16 1 0.009485737 -0.001626740 -0.002131638 17 6 0.005530641 -0.001080802 -0.001382411 18 1 -0.000818318 0.000676029 -0.004210138 19 1 -0.003501875 0.001274163 0.004506396 ------------------------------------------------------------------- Cartesian Forces: Max 0.026665951 RMS 0.005385779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012044997 RMS 0.003150701 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= -1.08D-03 DEPred=-9.45D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 2.4000D+00 1.2073D+00 Trust test= 1.15D+00 RLast= 4.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.01823 0.01839 0.01875 0.02019 Eigenvalues --- 0.02025 0.02125 0.02156 0.02203 0.02291 Eigenvalues --- 0.02968 0.04535 0.05638 0.06367 0.07852 Eigenvalues --- 0.08073 0.09016 0.12565 0.12649 0.13128 Eigenvalues --- 0.15985 0.16000 0.16005 0.16031 0.21274 Eigenvalues --- 0.22015 0.22632 0.23350 0.24586 0.24868 Eigenvalues --- 0.26736 0.33655 0.33684 0.33695 0.33765 Eigenvalues --- 0.37108 0.37235 0.37301 0.39514 0.39800 Eigenvalues --- 0.40426 0.40937 0.42576 0.45300 0.46446 Eigenvalues --- 0.48461 0.53570 0.61741 0.65959 1.00586 Eigenvalues --- 1.32434 RFO step: Lambda=-1.93886368D-03 EMin= 5.19282341D-03 Quartic linear search produced a step of 0.08658. Iteration 1 RMS(Cart)= 0.02813108 RMS(Int)= 0.00234694 Iteration 2 RMS(Cart)= 0.00201810 RMS(Int)= 0.00107211 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00107206 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 -0.00157 0.00027 0.00180 0.00212 2.63350 R2 2.65015 -0.00120 0.00006 -0.00006 0.00006 2.65021 R3 2.05777 -0.00018 0.00000 -0.00035 -0.00036 2.05741 R4 2.66836 -0.00023 -0.00018 -0.00091 -0.00109 2.66727 R5 2.06004 -0.00045 0.00007 0.00033 0.00040 2.06044 R6 2.65198 -0.00092 0.00023 0.00273 0.00215 2.65412 R7 2.79863 -0.00256 0.00007 0.00310 0.00311 2.80173 R8 2.65881 0.00008 -0.00016 -0.00039 -0.00061 2.65820 R9 2.84425 -0.00632 0.00028 0.00150 0.00101 2.84526 R10 2.63305 -0.00175 0.00028 0.00169 0.00197 2.63503 R11 2.06038 -0.00043 0.00006 0.00032 0.00038 2.06076 R12 2.05723 -0.00041 0.00005 0.00008 0.00013 2.05737 R13 2.96358 0.00858 -0.00233 -0.01465 -0.01640 2.94718 R14 2.70518 -0.00683 0.00086 0.01000 0.01081 2.71599 R15 2.75666 -0.01204 0.00193 0.01281 0.01474 2.77140 R16 3.57415 -0.00550 0.00236 0.00747 0.01061 3.58476 R17 2.11504 -0.00410 0.00072 0.00436 0.00508 2.12012 R18 2.11803 -0.00545 0.00090 0.00396 0.00485 2.12289 R19 2.11329 -0.00406 0.00079 0.00633 0.00712 2.12041 R20 2.11047 -0.00535 0.00069 0.00431 0.00499 2.11546 A1 2.09131 0.00032 -0.00006 -0.00067 -0.00074 2.09057 A2 2.10306 -0.00082 0.00019 0.00073 0.00093 2.10399 A3 2.08881 0.00049 -0.00013 -0.00007 -0.00019 2.08861 A4 2.11133 0.00025 -0.00011 -0.00031 -0.00050 2.11083 A5 2.09695 -0.00114 0.00036 0.00084 0.00124 2.09819 A6 2.07489 0.00088 -0.00025 -0.00053 -0.00075 2.07415 A7 2.07609 -0.00056 0.00020 0.00158 0.00176 2.07785 A8 2.05148 -0.00200 0.00061 0.00136 0.00224 2.05372 A9 2.15546 0.00253 -0.00082 -0.00312 -0.00426 2.15120 A10 2.09025 -0.00007 -0.00006 -0.00192 -0.00165 2.08860 A11 2.15193 0.00186 -0.00026 0.00270 0.00142 2.15335 A12 2.04098 -0.00179 0.00032 -0.00079 0.00021 2.04120 A13 2.10783 0.00020 -0.00007 0.00071 0.00046 2.10829 A14 2.08608 0.00029 0.00006 0.00016 0.00030 2.08638 A15 2.08928 -0.00049 0.00001 -0.00087 -0.00076 2.08852 A16 2.08934 -0.00015 0.00010 0.00054 0.00057 2.08991 A17 2.09041 0.00066 -0.00017 -0.00048 -0.00062 2.08979 A18 2.10344 -0.00051 0.00008 -0.00006 0.00005 2.10349 A19 2.38110 -0.00291 0.00102 0.00420 0.00689 2.38800 A20 2.65549 -0.01037 -0.00673 -0.08824 -0.09553 2.55997 A21 1.73639 0.00283 -0.00116 0.00051 -0.00373 1.73266 A22 1.65858 0.00537 -0.00299 0.00442 -0.00663 1.65195 A23 2.03317 -0.00034 0.00013 -0.00552 -0.00590 2.02728 A24 1.99656 -0.00603 0.00256 0.01350 0.01566 2.01223 A25 1.88875 0.00677 -0.00125 0.00538 0.00470 1.89345 A26 1.76872 0.00289 -0.00210 -0.01355 -0.01534 1.75339 A27 1.91650 -0.00608 0.00299 0.01237 0.01546 1.93196 A28 1.85014 0.00239 -0.00248 -0.01355 -0.01604 1.83410 A29 2.10343 -0.00408 0.00080 -0.00204 0.00023 2.10366 A30 1.91319 -0.00073 -0.00064 -0.00851 -0.00998 1.90320 A31 1.94843 0.00141 0.00084 0.00595 0.00683 1.95526 A32 1.83013 0.00267 -0.00062 0.00106 0.00012 1.83025 A33 1.80633 0.00214 -0.00145 -0.00108 -0.00320 1.80314 A34 1.84199 -0.00102 0.00109 0.00593 0.00717 1.84916 D1 -0.00367 -0.00027 -0.00012 -0.00145 -0.00160 -0.00527 D2 3.13423 -0.00034 -0.00027 -0.00288 -0.00316 3.13107 D3 -3.14144 -0.00009 0.00004 0.00010 0.00012 -3.14133 D4 -0.00354 -0.00015 -0.00011 -0.00133 -0.00144 -0.00499 D5 -0.00798 0.00015 -0.00042 -0.00088 -0.00133 -0.00931 D6 3.13421 0.00023 -0.00041 -0.00104 -0.00146 3.13275 D7 3.12982 -0.00004 -0.00058 -0.00242 -0.00302 3.12680 D8 -0.01117 0.00005 -0.00057 -0.00258 -0.00315 -0.01432 D9 0.01916 0.00005 0.00088 0.00362 0.00461 0.02376 D10 -3.14082 -0.00126 0.00023 -0.00704 -0.00688 3.13548 D11 -3.11879 0.00012 0.00102 0.00503 0.00614 -3.11265 D12 0.00441 -0.00119 0.00038 -0.00563 -0.00535 -0.00093 D13 -0.02294 0.00029 -0.00109 -0.00344 -0.00466 -0.02760 D14 3.11209 -0.00021 -0.00180 -0.00583 -0.00770 3.10439 D15 3.13820 0.00174 -0.00042 0.00785 0.00743 -3.13755 D16 -0.00995 0.00123 -0.00112 0.00545 0.00439 -0.00556 D17 3.08452 -0.00039 -0.00222 -0.02150 -0.02378 3.06074 D18 -1.07385 -0.00051 -0.00305 -0.02939 -0.03247 -1.10633 D19 0.96072 -0.00139 -0.00161 -0.02383 -0.02583 0.93489 D20 -0.07637 -0.00180 -0.00289 -0.03263 -0.03571 -0.11208 D21 2.04845 -0.00193 -0.00372 -0.04052 -0.04441 2.00404 D22 -2.20017 -0.00280 -0.00227 -0.03496 -0.03777 -2.23793 D23 0.01169 -0.00041 0.00057 0.00116 0.00180 0.01349 D24 -3.12953 -0.00028 0.00059 0.00192 0.00256 -3.12698 D25 -3.12375 0.00006 0.00123 0.00339 0.00464 -3.11911 D26 0.01821 0.00018 0.00125 0.00415 0.00540 0.02361 D27 0.06779 0.00126 0.00456 0.03687 0.04149 0.10928 D28 2.12480 0.00008 0.00386 0.02499 0.02853 2.15333 D29 -2.10058 0.00404 0.00149 0.01992 0.02122 -2.07936 D30 -3.08019 0.00077 0.00387 0.03453 0.03852 -3.04167 D31 -1.02318 -0.00041 0.00318 0.02266 0.02557 -0.99762 D32 1.03462 0.00355 0.00080 0.01759 0.01826 1.05288 D33 0.00399 0.00019 0.00020 0.00101 0.00121 0.00520 D34 -3.13821 0.00010 0.00019 0.00117 0.00134 -3.13687 D35 -3.13798 0.00006 0.00018 0.00025 0.00046 -3.13752 D36 0.00301 -0.00002 0.00017 0.00041 0.00059 0.00360 D37 -2.14164 -0.00378 0.02561 0.13516 0.15603 -1.98560 D38 -0.03966 0.00262 0.00068 0.03219 0.03404 -0.00562 D39 -0.03230 -0.00363 -0.00428 -0.06046 -0.06592 -0.09822 D40 -2.21036 0.00203 -0.00603 -0.06415 -0.07088 -2.28124 D41 2.12180 0.00019 -0.00341 -0.04706 -0.05107 2.07073 D42 0.09026 0.00006 0.00298 0.01645 0.01918 0.10944 D43 -2.07443 0.00161 0.00382 0.02859 0.03250 -2.04194 D44 2.28179 0.00098 0.00341 0.02213 0.02580 2.30759 D45 2.81556 -0.00716 -0.00911 -0.08430 -0.09472 2.72084 D46 0.65087 -0.00562 -0.00826 -0.07217 -0.08140 0.56947 D47 -1.27609 -0.00624 -0.00867 -0.07863 -0.08810 -1.36419 Item Value Threshold Converged? Maximum Force 0.012045 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.162258 0.001800 NO RMS Displacement 0.028471 0.001200 NO Predicted change in Energy=-1.170577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.520244 -0.594346 -0.032007 2 6 0 -5.127131 -0.559210 -0.041816 3 6 0 -4.432197 0.669291 -0.050023 4 6 0 -5.164521 1.867358 -0.019021 5 6 0 -6.570507 1.824049 -0.014262 6 6 0 -7.247236 0.604916 -0.023810 7 1 0 -7.049785 -1.545602 -0.025465 8 1 0 -4.554763 -1.487229 -0.038318 9 1 0 -7.137095 2.755755 -0.004036 10 1 0 -8.335581 0.576657 -0.024505 11 8 0 -3.092937 3.260310 -0.111787 12 16 0 -1.935493 2.218349 -0.195018 13 8 0 -0.742129 1.658465 0.447794 14 6 0 -4.523578 3.229145 0.022240 15 1 0 -4.821029 3.924217 -0.806673 16 1 0 -4.845158 3.745730 0.966546 17 6 0 -2.950339 0.622040 -0.052200 18 1 0 -2.597941 0.140950 0.898284 19 1 0 -2.551701 -0.012131 -0.884119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393590 0.000000 3 C 2.440705 1.411458 0.000000 4 C 2.810363 2.426963 1.404501 0.000000 5 C 2.418982 2.786398 2.430455 1.406661 0.000000 6 C 1.402431 2.418751 2.815897 2.435465 1.394396 7 H 1.088736 2.160980 3.429011 3.899046 3.403584 8 H 2.158795 1.090338 2.160032 3.409609 3.876643 9 H 3.406532 3.876903 3.416419 2.163452 1.090506 10 H 2.160267 3.403622 3.904566 3.423677 2.161383 11 O 5.158601 4.327999 2.917330 2.498075 3.763754 12 S 5.381242 4.233776 2.941791 3.252813 4.655266 13 O 6.220288 4.938223 3.852648 4.451865 5.849009 14 C 4.313780 3.836667 2.562504 1.505648 2.483052 15 H 4.889258 4.558489 3.364261 2.229137 2.845926 16 H 4.758075 4.430441 3.266256 2.145138 2.762548 17 C 3.771502 2.476668 1.482613 2.540574 3.814693 18 H 4.097629 2.787619 2.131415 3.226340 4.409858 19 H 4.100537 2.764347 2.167099 3.332822 4.503222 6 7 8 9 10 6 C 0.000000 7 H 2.159564 0.000000 8 H 3.409794 2.495738 0.000000 9 H 2.153748 4.302296 4.967145 0.000000 10 H 1.088712 2.481382 4.307482 2.487017 0.000000 11 O 4.931233 6.225824 4.968044 4.076935 5.890239 12 S 5.554016 6.352327 4.540533 5.232776 6.609489 13 O 6.606724 7.090596 4.966676 6.504137 7.684653 14 C 3.782462 5.402056 4.716866 2.656174 4.644270 15 H 4.185346 5.957899 5.472204 2.715455 4.916301 16 H 4.076211 5.817444 5.336472 2.678629 4.817494 17 C 4.297025 4.637332 2.650167 4.699360 5.385504 18 H 4.762507 4.849401 2.712442 5.315573 5.827684 19 H 4.813412 4.829243 2.627461 5.427852 5.876979 11 12 13 14 15 11 O 0.000000 12 S 1.559580 0.000000 13 O 2.899197 1.466559 0.000000 14 C 1.437243 2.786951 4.116733 0.000000 15 H 1.977356 3.407407 4.831640 1.121917 0.000000 16 H 2.113933 3.485438 4.632562 1.123383 1.782343 17 C 2.642793 1.896974 2.490053 3.045918 3.869507 18 H 3.315972 2.439207 2.439227 3.743325 4.707665 19 H 3.405628 2.414459 2.799899 3.900725 4.544302 16 17 18 19 16 H 0.000000 17 C 3.792838 0.000000 18 H 4.248421 1.122075 0.000000 19 H 4.775607 1.119453 1.789562 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 -2.999274 -1.102751 -0.003771 2 6 0 -1.677936 -1.544065 -0.041202 3 6 0 -0.605857 -0.625990 -0.039797 4 6 0 -0.885241 0.748712 0.029214 5 6 0 -2.221530 1.186856 0.061701 6 6 0 -3.273524 0.271829 0.042359 7 1 0 -3.821358 -1.816559 -0.004846 8 1 0 -1.456376 -2.611337 -0.067260 9 1 0 -2.436228 2.255280 0.101432 10 1 0 -4.306177 0.616047 0.063231 11 8 0 1.535867 1.354493 -0.078700 12 16 0 2.267434 -0.017006 -0.205541 13 8 0 3.206258 -0.965873 0.401957 14 6 0 0.182163 1.809208 0.083740 15 1 0 0.129241 2.584596 -0.725377 16 1 0 0.067882 2.380582 1.044187 17 6 0 0.770897 -1.175159 -0.072994 18 1 0 0.949965 -1.771204 0.860665 19 1 0 0.918915 -1.886117 -0.924935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505900 0.6582983 0.5222951 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 337.5444603500 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000969 0.000089 0.002024 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496392988908E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-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 0.001219537 0.001839494 0.000340240 2 6 -0.000268389 0.000145238 -0.000612698 3 6 0.003323776 0.005344662 -0.000255512 4 6 0.004795972 0.003890852 -0.004394318 5 6 -0.001030562 -0.000683966 -0.000439218 6 6 0.001283760 0.000085823 -0.000177471 7 1 0.000722113 -0.000232617 -0.000189203 8 1 -0.001257215 -0.000073994 -0.000412904 9 1 -0.000053662 -0.000680590 0.000116290 10 1 0.000456975 0.000671347 0.000169239 11 8 -0.015711918 0.017679916 0.005023602 12 16 0.011354768 -0.036697250 -0.000781450 13 8 -0.011908642 0.015239537 0.000632728 14 6 -0.003722261 0.002309871 0.004794702 15 1 -0.001608332 -0.008020568 0.001039603 16 1 0.011043892 -0.003183740 -0.002929220 17 6 0.006450914 -0.001080131 -0.002103951 18 1 -0.000599469 0.001237224 -0.005837686 19 1 -0.004491257 0.002208893 0.006017227 ------------------------------------------------------------------- Cartesian Forces: Max 0.036697250 RMS 0.007182085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015230885 RMS 0.004008475 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= -1.84D-03 DEPred=-1.17D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.4000D+00 8.8546D-01 Trust test= 1.57D+00 RLast= 2.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01816 0.01833 0.01869 0.02019 Eigenvalues --- 0.02027 0.02125 0.02156 0.02203 0.02292 Eigenvalues --- 0.03364 0.04699 0.05733 0.06374 0.06883 Eigenvalues --- 0.07947 0.08202 0.12584 0.13059 0.13162 Eigenvalues --- 0.14849 0.16000 0.16005 0.16023 0.16075 Eigenvalues --- 0.22002 0.22621 0.23409 0.24573 0.24793 Eigenvalues --- 0.25338 0.33655 0.33684 0.33692 0.33755 Eigenvalues --- 0.37114 0.37233 0.37301 0.39240 0.39547 Eigenvalues --- 0.40552 0.40744 0.42423 0.44790 0.46461 Eigenvalues --- 0.48460 0.53015 0.59138 0.65894 0.97320 Eigenvalues --- 1.16724 RFO step: Lambda=-7.26964787D-03 EMin= 2.88468065D-03 Quartic linear search produced a step of 1.19364. Iteration 1 RMS(Cart)= 0.07140333 RMS(Int)= 0.01451028 Iteration 2 RMS(Cart)= 0.01880310 RMS(Int)= 0.00265077 Iteration 3 RMS(Cart)= 0.00063123 RMS(Int)= 0.00257312 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00257312 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00257312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00248 0.00253 0.00211 0.00483 2.63833 R2 2.65021 -0.00164 0.00007 -0.00061 -0.00029 2.64992 R3 2.05741 -0.00015 -0.00043 -0.00088 -0.00131 2.05610 R4 2.66727 -0.00055 -0.00130 0.00101 -0.00036 2.66691 R5 2.06044 -0.00060 0.00048 -0.00007 0.00041 2.06085 R6 2.65412 -0.00133 0.00256 0.00541 0.00662 2.66075 R7 2.80173 -0.00421 0.00371 0.00887 0.01260 2.81434 R8 2.65820 -0.00015 -0.00072 0.00294 0.00203 2.66024 R9 2.84526 -0.00771 0.00121 -0.00413 -0.00420 2.84107 R10 2.63503 -0.00263 0.00236 0.00132 0.00374 2.63877 R11 2.06076 -0.00055 0.00045 0.00020 0.00066 2.06141 R12 2.05737 -0.00047 0.00016 -0.00053 -0.00037 2.05700 R13 2.94718 0.01409 -0.01958 -0.00724 -0.02601 2.92117 R14 2.71599 -0.01072 0.01290 0.01738 0.02975 2.74575 R15 2.77140 -0.01523 0.01759 0.00555 0.02314 2.79454 R16 3.58476 -0.00847 0.01266 -0.01948 -0.00526 3.57950 R17 2.12012 -0.00531 0.00606 -0.00026 0.00581 2.12592 R18 2.12289 -0.00709 0.00579 -0.00599 -0.00020 2.12269 R19 2.12041 -0.00566 0.00850 0.00571 0.01421 2.13462 R20 2.11546 -0.00732 0.00596 -0.00073 0.00523 2.12069 A1 2.09057 0.00050 -0.00089 -0.00134 -0.00217 2.08840 A2 2.10399 -0.00102 0.00111 -0.00183 -0.00075 2.10324 A3 2.08861 0.00051 -0.00023 0.00315 0.00289 2.09150 A4 2.11083 0.00034 -0.00060 0.00158 0.00071 2.11154 A5 2.09819 -0.00131 0.00148 -0.00534 -0.00372 2.09447 A6 2.07415 0.00097 -0.00089 0.00375 0.00300 2.07715 A7 2.07785 -0.00086 0.00210 0.00169 0.00377 2.08162 A8 2.05372 -0.00233 0.00268 -0.00918 -0.00534 2.04838 A9 2.15120 0.00315 -0.00508 0.00690 0.00001 2.15122 A10 2.08860 0.00009 -0.00197 -0.00601 -0.00718 2.08142 A11 2.15335 0.00210 0.00169 0.01753 0.01632 2.16967 A12 2.04120 -0.00219 0.00026 -0.01155 -0.00921 2.03198 A13 2.10829 0.00013 0.00055 0.00460 0.00462 2.11291 A14 2.08638 0.00035 0.00036 -0.00033 0.00029 2.08667 A15 2.08852 -0.00048 -0.00091 -0.00427 -0.00491 2.08360 A16 2.08991 -0.00020 0.00068 -0.00037 0.00024 2.09015 A17 2.08979 0.00078 -0.00074 0.00259 0.00189 2.09168 A18 2.10349 -0.00058 0.00006 -0.00222 -0.00213 2.10136 A19 2.38800 -0.00540 0.00823 -0.00867 -0.00038 2.38762 A20 2.55997 -0.01071 -0.11402 -0.18180 -0.29397 2.26599 A21 1.73266 0.00398 -0.00445 0.02900 0.01793 1.75059 A22 1.65195 0.00604 -0.00791 0.07554 0.05058 1.70254 A23 2.02728 0.00057 -0.00704 -0.02363 -0.03401 1.99327 A24 2.01223 -0.00764 0.01870 -0.00751 0.00970 2.02193 A25 1.89345 0.00691 0.00561 0.04907 0.05671 1.95016 A26 1.75339 0.00316 -0.01831 -0.00308 -0.02013 1.73326 A27 1.93196 -0.00700 0.01845 -0.02099 -0.00136 1.93060 A28 1.83410 0.00345 -0.01914 0.00288 -0.01710 1.81699 A29 2.10366 -0.00468 0.00028 -0.02878 -0.02701 2.07665 A30 1.90320 -0.00030 -0.01192 -0.01937 -0.03306 1.87015 A31 1.95526 0.00155 0.00815 0.00729 0.01653 1.97179 A32 1.83025 0.00247 0.00015 0.02262 0.02195 1.85220 A33 1.80314 0.00260 -0.00382 0.02314 0.01839 1.82153 A34 1.84916 -0.00127 0.00856 -0.00003 0.00855 1.85771 D1 -0.00527 -0.00029 -0.00191 -0.00343 -0.00538 -0.01065 D2 3.13107 -0.00040 -0.00377 -0.00387 -0.00763 3.12344 D3 -3.14133 -0.00008 0.00014 -0.00119 -0.00112 3.14074 D4 -0.00499 -0.00018 -0.00172 -0.00163 -0.00336 -0.00835 D5 -0.00931 0.00022 -0.00158 0.00436 0.00270 -0.00661 D6 3.13275 0.00029 -0.00174 0.00524 0.00348 3.13623 D7 3.12680 0.00000 -0.00361 0.00212 -0.00155 3.12525 D8 -0.01432 0.00007 -0.00376 0.00300 -0.00078 -0.01510 D9 0.02376 -0.00005 0.00550 -0.00269 0.00308 0.02684 D10 3.13548 -0.00151 -0.00821 -0.02382 -0.03221 3.10327 D11 -3.11265 0.00006 0.00733 -0.00223 0.00533 -3.10732 D12 -0.00093 -0.00140 -0.00638 -0.02336 -0.02997 -0.03090 D13 -0.02760 0.00046 -0.00556 0.00796 0.00203 -0.02557 D14 3.10439 -0.00001 -0.00919 0.00446 -0.00486 3.09953 D15 -3.13755 0.00211 0.00887 0.03064 0.03961 -3.09795 D16 -0.00556 0.00164 0.00524 0.02714 0.03272 0.02716 D17 3.06074 -0.00030 -0.02838 -0.02751 -0.05618 3.00456 D18 -1.10633 -0.00071 -0.03876 -0.03545 -0.07421 -1.18054 D19 0.93489 -0.00155 -0.03083 -0.04335 -0.07503 0.85986 D20 -0.11208 -0.00191 -0.04263 -0.04971 -0.09293 -0.20502 D21 2.00404 -0.00231 -0.05301 -0.05764 -0.11097 1.89307 D22 -2.23793 -0.00315 -0.04508 -0.06555 -0.11179 -2.34972 D23 0.01349 -0.00052 0.00215 -0.00712 -0.00473 0.00876 D24 -3.12698 -0.00034 0.00305 -0.00654 -0.00331 -3.13029 D25 -3.11911 -0.00010 0.00554 -0.00399 0.00148 -3.11763 D26 0.02361 0.00008 0.00644 -0.00342 0.00290 0.02651 D27 0.10928 0.00151 0.04953 0.03555 0.08505 0.19433 D28 2.15333 0.00020 0.03406 0.00691 0.03957 2.19290 D29 -2.07936 0.00470 0.02533 0.04056 0.06587 -2.01349 D30 -3.04167 0.00106 0.04598 0.03216 0.07835 -2.96332 D31 -0.99762 -0.00025 0.03052 0.00352 0.03286 -0.96475 D32 1.05288 0.00425 0.02179 0.03717 0.05916 1.11205 D33 0.00520 0.00019 0.00145 0.00088 0.00232 0.00752 D34 -3.13687 0.00012 0.00161 -0.00001 0.00155 -3.13532 D35 -3.13752 0.00001 0.00054 0.00031 0.00091 -3.13661 D36 0.00360 -0.00006 0.00070 -0.00058 0.00013 0.00373 D37 -1.98560 -0.00649 0.18625 0.01227 0.18404 -1.80156 D38 -0.00562 0.00351 0.04064 0.06149 0.10636 0.10074 D39 -0.09822 -0.00445 -0.07868 -0.08999 -0.17161 -0.26983 D40 -2.28124 0.00248 -0.08460 -0.06486 -0.15146 -2.43270 D41 2.07073 -0.00051 -0.06096 -0.05951 -0.12260 1.94812 D42 0.10944 -0.00041 0.02289 0.01175 0.03359 0.14302 D43 -2.04194 0.00112 0.03879 0.03844 0.07776 -1.96418 D44 2.30759 0.00067 0.03080 0.02182 0.05285 2.36044 D45 2.72084 -0.00770 -0.11306 -0.14142 -0.25816 2.46268 D46 0.56947 -0.00617 -0.09717 -0.11473 -0.21399 0.35548 D47 -1.36419 -0.00662 -0.10516 -0.13135 -0.23890 -1.60309 Item Value Threshold Converged? Maximum Force 0.015231 0.000450 NO RMS Force 0.004008 0.000300 NO Maximum Displacement 0.423519 0.001800 NO RMS Displacement 0.084745 0.001200 NO Predicted change in Energy=-6.723685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.528848 -0.596546 -0.047468 2 6 0 -5.133396 -0.572481 -0.084299 3 6 0 -4.427812 0.649722 -0.091466 4 6 0 -5.145623 1.859349 -0.027971 5 6 0 -6.552392 1.823391 0.009875 6 6 0 -7.242695 0.609658 -0.004105 7 1 0 -7.065012 -1.543299 -0.042992 8 1 0 -4.572096 -1.507347 -0.100970 9 1 0 -7.113728 2.757939 0.048381 10 1 0 -8.330849 0.594572 0.019623 11 8 0 -3.082908 3.222407 -0.251754 12 16 0 -1.946332 2.176656 -0.316150 13 8 0 -0.873414 1.882581 0.658134 14 6 0 -4.509524 3.220595 0.023805 15 1 0 -4.847727 3.950267 -0.762832 16 1 0 -4.725628 3.744118 0.993843 17 6 0 -2.940136 0.581357 -0.080922 18 1 0 -2.632884 0.165579 0.923422 19 1 0 -2.528358 -0.119808 -0.854348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396145 0.000000 3 C 2.443250 1.411270 0.000000 4 C 2.818708 2.432514 1.408006 0.000000 5 C 2.420731 2.786148 2.429323 1.407737 0.000000 6 C 1.402279 2.419303 2.816524 2.441313 1.396375 7 H 1.088041 2.162252 3.430236 3.906699 3.405903 8 H 2.159004 1.090555 2.161911 3.415979 3.876555 9 H 3.406441 3.876985 3.417350 2.164885 1.090853 10 H 2.161128 3.405366 3.905008 3.427476 2.161713 11 O 5.147877 4.316679 2.907433 2.482498 3.750068 12 S 5.363049 4.215316 2.922285 3.227878 4.631077 13 O 6.215133 4.972523 3.836090 4.327014 5.716164 14 C 4.318948 3.845560 2.574752 1.503427 2.475011 15 H 4.900145 4.582277 3.394209 2.236224 2.833118 16 H 4.814280 4.467851 3.292700 2.184686 2.827445 17 C 3.777224 2.478254 1.489283 2.549557 3.820901 18 H 4.086808 2.795139 2.118056 3.176140 4.352637 19 H 4.108802 2.753927 2.186799 3.383791 4.551456 6 7 8 9 10 6 C 0.000000 7 H 2.160626 0.000000 8 H 3.409281 2.493850 0.000000 9 H 2.152788 4.302483 4.967380 0.000000 10 H 1.088518 2.485308 4.308229 2.482411 0.000000 11 O 4.918497 6.213911 4.960947 4.068577 5.875377 12 S 5.532117 6.333527 4.529108 5.212749 6.586182 13 O 6.528908 7.110845 5.074259 6.330842 7.594735 14 C 3.779946 5.406446 4.730002 2.645096 4.636652 15 H 4.179857 5.967729 5.504506 2.685977 4.899497 16 H 4.142024 5.874055 5.366570 2.751266 4.885321 17 C 4.303338 4.640065 2.650732 4.708832 5.391667 18 H 4.723121 4.847472 2.758370 5.250142 5.785128 19 H 4.845617 4.823469 2.582577 5.488348 5.911266 11 12 13 14 15 11 O 0.000000 12 S 1.545816 0.000000 13 O 2.739506 1.478805 0.000000 14 C 1.452986 2.788428 3.926060 0.000000 15 H 1.976250 3.429768 4.699960 1.124989 0.000000 16 H 2.126552 3.449276 4.291570 1.123277 1.772939 17 C 2.650418 1.894191 2.551613 3.072381 3.931088 18 H 3.305716 2.460147 2.472692 3.696513 4.698175 19 H 3.441082 2.429436 3.005995 3.981766 4.685441 16 17 18 19 16 H 0.000000 17 C 3.787633 0.000000 18 H 4.146140 1.129594 0.000000 19 H 4.813910 1.122221 1.803563 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 -3.023857 -1.043699 -0.004584 2 6 0 -1.714191 -1.523244 -0.068082 3 6 0 -0.615278 -0.637777 -0.063326 4 6 0 -0.847589 0.747118 0.039531 5 6 0 -2.172090 1.219626 0.104013 6 6 0 -3.253919 0.337112 0.077999 7 1 0 -3.865416 -1.733327 -0.009545 8 1 0 -1.528209 -2.596785 -0.115313 9 1 0 -2.357988 2.292301 0.173065 10 1 0 -4.273904 0.714618 0.122601 11 8 0 1.565484 1.280533 -0.195724 12 16 0 2.247445 -0.102475 -0.304198 13 8 0 3.152251 -0.789314 0.642608 14 6 0 0.237313 1.785705 0.107478 15 1 0 0.176842 2.608889 -0.656924 16 1 0 0.234945 2.325915 1.092322 17 6 0 0.747548 -1.238006 -0.083206 18 1 0 0.894716 -1.763152 0.906009 19 1 0 0.870388 -2.019610 -0.879061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3604112 0.6603150 0.5311645 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 337.8864482329 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.010220 -0.000206 0.007210 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574825174065E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-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 0.003167362 0.003177814 0.000394082 2 6 -0.002143207 0.001066408 -0.001406445 3 6 0.006697048 0.006127825 0.000419894 4 6 0.001119109 0.002745567 -0.001937000 5 6 -0.001121295 -0.001768272 -0.001045281 6 6 0.002713822 0.000721604 -0.000318850 7 1 0.000525974 -0.000383779 -0.000226897 8 1 -0.001141566 0.000302599 -0.000470307 9 1 0.000149982 -0.000668693 0.000168659 10 1 0.000416956 0.000555133 0.000212415 11 8 -0.032535704 0.030480623 0.004141714 12 16 0.020819794 -0.046013665 0.012129539 13 8 -0.015481101 0.010741021 -0.008540010 14 6 0.007625552 0.002547778 0.000755166 15 1 -0.001656074 -0.009357691 0.001306582 16 1 0.009883261 -0.007591199 -0.003860370 17 6 0.005873180 -0.000210685 -0.000401346 18 1 0.001034353 0.002686045 -0.008770216 19 1 -0.005947445 0.004841567 0.007448671 ------------------------------------------------------------------- Cartesian Forces: Max 0.046013665 RMS 0.010115068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026772205 RMS 0.005270460 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= -7.84D-03 DEPred=-6.72D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 2.4000D+00 2.0548D+00 Trust test= 1.17D+00 RLast= 6.85D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.01776 0.01836 0.01895 0.02020 Eigenvalues --- 0.02031 0.02124 0.02155 0.02204 0.02292 Eigenvalues --- 0.03101 0.04106 0.05148 0.06526 0.06685 Eigenvalues --- 0.07869 0.08304 0.11893 0.12445 0.13061 Eigenvalues --- 0.13457 0.16000 0.16004 0.16009 0.16047 Eigenvalues --- 0.22001 0.22611 0.23422 0.24530 0.24728 Eigenvalues --- 0.25108 0.33656 0.33684 0.33689 0.33752 Eigenvalues --- 0.37123 0.37230 0.37307 0.38757 0.39537 Eigenvalues --- 0.40524 0.40716 0.42349 0.44538 0.46410 Eigenvalues --- 0.48458 0.52345 0.57634 0.65832 0.92129 Eigenvalues --- 1.12714 RFO step: Lambda=-8.39397184D-03 EMin= 5.77557837D-03 Quartic linear search produced a step of 0.57129. Iteration 1 RMS(Cart)= 0.07401244 RMS(Int)= 0.00956526 Iteration 2 RMS(Cart)= 0.01211251 RMS(Int)= 0.00121978 Iteration 3 RMS(Cart)= 0.00026003 RMS(Int)= 0.00120261 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00120261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00454 0.00276 -0.00495 -0.00205 2.63628 R2 2.64992 -0.00269 -0.00016 -0.00322 -0.00313 2.64679 R3 2.05610 0.00007 -0.00075 0.00018 -0.00057 2.05553 R4 2.66691 -0.00196 -0.00020 0.00126 0.00096 2.66787 R5 2.06085 -0.00084 0.00023 -0.00159 -0.00135 2.05950 R6 2.66075 -0.00327 0.00378 -0.00139 0.00216 2.66291 R7 2.81434 -0.00779 0.00720 -0.00399 0.00364 2.81798 R8 2.66024 -0.00137 0.00116 0.00384 0.00486 2.66509 R9 2.84107 -0.00814 -0.00240 -0.01035 -0.01305 2.82802 R10 2.63877 -0.00452 0.00214 -0.00544 -0.00320 2.63557 R11 2.06141 -0.00064 0.00037 -0.00097 -0.00059 2.06082 R12 2.05700 -0.00042 -0.00021 -0.00095 -0.00116 2.05584 R13 2.92117 0.02677 -0.01486 0.02932 0.01427 2.93544 R14 2.74575 -0.01867 0.01700 -0.01272 0.00433 2.75008 R15 2.79454 -0.01899 0.01322 -0.02265 -0.00943 2.78511 R16 3.57950 -0.01462 -0.00300 -0.04462 -0.04764 3.53187 R17 2.12592 -0.00649 0.00332 -0.01301 -0.00970 2.11622 R18 2.12269 -0.00877 -0.00011 -0.02285 -0.02297 2.09972 R19 2.13462 -0.00851 0.00812 -0.01457 -0.00645 2.12817 R20 2.12069 -0.01034 0.00299 -0.02124 -0.01825 2.10244 A1 2.08840 0.00076 -0.00124 0.00054 -0.00063 2.08777 A2 2.10324 -0.00105 -0.00043 -0.00487 -0.00533 2.09791 A3 2.09150 0.00029 0.00165 0.00433 0.00594 2.09745 A4 2.11154 0.00050 0.00041 0.00324 0.00336 2.11490 A5 2.09447 -0.00109 -0.00213 -0.00907 -0.01106 2.08341 A6 2.07715 0.00059 0.00171 0.00583 0.00769 2.08484 A7 2.08162 -0.00142 0.00216 -0.00232 -0.00017 2.08145 A8 2.04838 -0.00235 -0.00305 -0.01430 -0.01649 2.03188 A9 2.15122 0.00369 0.00001 0.01681 0.01548 2.16669 A10 2.08142 0.00082 -0.00410 -0.00306 -0.00682 2.07460 A11 2.16967 0.00131 0.00932 0.01736 0.02479 2.19446 A12 2.03198 -0.00213 -0.00526 -0.01431 -0.01803 2.01395 A13 2.11291 -0.00026 0.00264 0.00417 0.00642 2.11933 A14 2.08667 0.00035 0.00017 -0.00089 -0.00053 2.08614 A15 2.08360 -0.00010 -0.00281 -0.00329 -0.00590 2.07770 A16 2.09015 -0.00038 0.00014 -0.00210 -0.00193 2.08822 A17 2.09168 0.00076 0.00108 0.00497 0.00604 2.09772 A18 2.10136 -0.00038 -0.00122 -0.00288 -0.00411 2.09725 A19 2.38762 -0.01189 -0.00022 -0.04448 -0.04697 2.34064 A20 2.26599 -0.00685 -0.16794 -0.08775 -0.25776 2.00823 A21 1.75059 0.00559 0.01024 0.05489 0.06387 1.81446 A22 1.70254 0.00417 0.02890 0.09359 0.12763 1.83017 A23 1.99327 0.00428 -0.01943 -0.00325 -0.02499 1.96829 A24 2.02193 -0.00804 0.00554 -0.04913 -0.04263 1.97930 A25 1.95016 0.00209 0.03240 0.03832 0.06986 2.02003 A26 1.73326 0.00165 -0.01150 0.02957 0.01696 1.75022 A27 1.93060 -0.00595 -0.00077 -0.06380 -0.06197 1.86863 A28 1.81699 0.00563 -0.00977 0.04672 0.03675 1.85375 A29 2.07665 -0.00368 -0.01543 -0.04068 -0.05734 2.01931 A30 1.87015 0.00179 -0.01888 0.00756 -0.01046 1.85969 A31 1.97179 0.00062 0.00944 -0.00510 0.00517 1.97696 A32 1.85220 0.00006 0.01254 0.02100 0.03233 1.88452 A33 1.82153 0.00253 0.01051 0.03293 0.04406 1.86559 A34 1.85771 -0.00127 0.00489 -0.01283 -0.00898 1.84873 D1 -0.01065 -0.00019 -0.00308 0.00084 -0.00230 -0.01295 D2 3.12344 -0.00045 -0.00436 0.00061 -0.00406 3.11938 D3 3.14074 0.00005 -0.00064 0.00054 0.00001 3.14075 D4 -0.00835 -0.00022 -0.00192 0.00031 -0.00175 -0.01011 D5 -0.00661 0.00037 0.00154 0.00796 0.00972 0.00311 D6 3.13623 0.00031 0.00199 0.00709 0.00920 -3.13775 D7 3.12525 0.00013 -0.00088 0.00821 0.00735 3.13260 D8 -0.01510 0.00007 -0.00044 0.00733 0.00683 -0.00827 D9 0.02684 -0.00051 0.00176 -0.01632 -0.01495 0.01190 D10 3.10327 -0.00161 -0.01840 -0.01251 -0.03152 3.07174 D11 -3.10732 -0.00024 0.00304 -0.01603 -0.01311 -3.12043 D12 -0.03090 -0.00134 -0.01712 -0.01222 -0.02968 -0.06058 D13 -0.02557 0.00098 0.00116 0.02283 0.02448 -0.00109 D14 3.09953 0.00079 -0.00278 0.02214 0.01965 3.11918 D15 -3.09795 0.00240 0.02263 0.02006 0.04374 -3.05421 D16 0.02716 0.00221 0.01869 0.01937 0.03890 0.06606 D17 3.00456 -0.00007 -0.03209 -0.00993 -0.04160 2.96297 D18 -1.18054 -0.00102 -0.04240 -0.00345 -0.04494 -1.22547 D19 0.85986 -0.00110 -0.04286 -0.01723 -0.05960 0.80026 D20 -0.20502 -0.00144 -0.05309 -0.00679 -0.05979 -0.26481 D21 1.89307 -0.00239 -0.06340 -0.00032 -0.06312 1.82994 D22 -2.34972 -0.00247 -0.06386 -0.01409 -0.07779 -2.42751 D23 0.00876 -0.00078 -0.00270 -0.01429 -0.01742 -0.00866 D24 -3.13029 -0.00044 -0.00189 -0.01207 -0.01413 3.13877 D25 -3.11763 -0.00063 0.00085 -0.01394 -0.01346 -3.13109 D26 0.02651 -0.00029 0.00166 -0.01172 -0.01017 0.01634 D27 0.19433 0.00190 0.04859 -0.01194 0.03741 0.23174 D28 2.19290 0.00148 0.02261 -0.01039 0.01312 2.20602 D29 -2.01349 0.00474 0.03763 0.04569 0.08520 -1.92829 D30 -2.96332 0.00174 0.04476 -0.01253 0.03280 -2.93052 D31 -0.96475 0.00133 0.01877 -0.01098 0.00851 -0.95624 D32 1.11205 0.00458 0.03380 0.04510 0.08059 1.19263 D33 0.00752 0.00011 0.00133 -0.00121 0.00019 0.00771 D34 -3.13532 0.00017 0.00088 -0.00032 0.00072 -3.13460 D35 -3.13661 -0.00023 0.00052 -0.00342 -0.00308 -3.13969 D36 0.00373 -0.00017 0.00007 -0.00253 -0.00255 0.00117 D37 -1.80156 -0.00498 0.10514 -0.14249 -0.03145 -1.83301 D38 0.10074 0.00281 0.06076 -0.00283 0.05733 0.15806 D39 -0.26983 -0.00310 -0.09804 0.01117 -0.08416 -0.35399 D40 -2.43270 0.00338 -0.08653 0.05272 -0.03193 -2.46463 D41 1.94812 -0.00182 -0.07004 0.00672 -0.06059 1.88753 D42 0.14302 -0.00120 0.01919 -0.00282 0.01563 0.15866 D43 -1.96418 -0.00117 0.04443 -0.00287 0.04166 -1.92252 D44 2.36044 -0.00083 0.03019 -0.01060 0.01794 2.37839 D45 2.46268 -0.00506 -0.14749 -0.04319 -0.18920 2.27348 D46 0.35548 -0.00503 -0.12225 -0.04324 -0.16318 0.19231 D47 -1.60309 -0.00469 -0.13648 -0.05097 -0.18689 -1.78997 Item Value Threshold Converged? Maximum Force 0.026772 0.000450 NO RMS Force 0.005270 0.000300 NO Maximum Displacement 0.543386 0.001800 NO RMS Displacement 0.080792 0.001200 NO Predicted change in Energy=-7.142677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.531603 -0.588278 -0.073646 2 6 0 -5.137556 -0.578082 -0.125851 3 6 0 -4.414517 0.634398 -0.110858 4 6 0 -5.116057 1.853644 -0.027275 5 6 0 -6.524585 1.825622 0.037774 6 6 0 -7.230064 0.622831 0.010686 7 1 0 -7.072773 -1.531746 -0.086915 8 1 0 -4.597399 -1.523598 -0.170358 9 1 0 -7.078241 2.762730 0.105377 10 1 0 -8.317040 0.625522 0.055516 11 8 0 -3.085494 3.207436 -0.323230 12 16 0 -1.986507 2.110157 -0.357354 13 8 0 -1.009931 2.170129 0.744842 14 6 0 -4.498183 3.215612 0.026164 15 1 0 -4.893177 3.914244 -0.754844 16 1 0 -4.591128 3.749928 0.995938 17 6 0 -2.928066 0.520101 -0.077558 18 1 0 -2.658941 0.132135 0.944858 19 1 0 -2.528101 -0.224074 -0.801460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395061 0.000000 3 C 2.445071 1.411778 0.000000 4 C 2.822924 2.433818 1.409151 0.000000 5 C 2.416480 2.780002 2.427651 1.410307 0.000000 6 C 1.400623 2.416490 2.818192 2.446501 1.394683 7 H 1.087738 2.157790 3.429151 3.910647 3.404112 8 H 2.150655 1.089840 2.166548 3.419830 3.869708 9 H 3.400017 3.870497 3.416428 2.166610 1.090539 10 H 2.162818 3.404508 3.906078 3.429494 2.157186 11 O 5.132777 4.310459 2.903778 2.458359 3.723853 12 S 5.293386 4.148413 2.851992 3.157347 4.564125 13 O 6.226362 5.034685 3.831696 4.190059 5.570460 14 C 4.314433 3.850197 2.586202 1.496523 2.457338 15 H 4.839542 4.542724 3.376570 2.196612 2.766238 16 H 4.871292 4.504294 3.311000 2.217749 2.891243 17 C 3.770145 2.467830 1.491211 2.562844 3.827876 18 H 4.068643 2.791838 2.109231 3.153737 4.316700 19 H 4.085387 2.718644 2.184599 3.407901 4.569185 6 7 8 9 10 6 C 0.000000 7 H 2.162515 0.000000 8 H 3.401596 2.476793 0.000000 9 H 2.147366 4.298782 4.960162 0.000000 10 H 1.087904 2.494453 4.301798 2.470782 0.000000 11 O 4.895829 6.197910 4.969095 4.040235 5.846264 12 S 5.462827 6.261525 4.478382 5.154195 6.515386 13 O 6.451601 7.152184 5.229831 6.130618 7.500321 14 C 3.766421 5.401732 4.744320 2.620702 4.614444 15 H 4.108585 5.903861 5.477155 2.615429 4.816141 16 H 4.208734 5.935252 5.400960 2.820176 4.952649 17 C 4.304129 4.624798 2.640453 4.720890 5.391648 18 H 4.691335 4.828557 2.782585 5.211043 5.748778 19 H 4.846162 4.782742 2.523698 5.517891 5.913378 11 12 13 14 15 11 O 0.000000 12 S 1.553370 0.000000 13 O 2.554357 1.473815 0.000000 14 C 1.455278 2.770854 3.711796 0.000000 15 H 1.988363 3.444047 4.513379 1.119857 0.000000 16 H 2.073991 3.362187 3.922217 1.111123 1.784229 17 C 2.703129 1.868983 2.660483 3.121186 3.980023 18 H 3.353725 2.461807 2.629193 3.706027 4.710111 19 H 3.509223 2.437045 3.229256 4.049398 4.766700 16 17 18 19 16 H 0.000000 17 C 3.788133 0.000000 18 H 4.101754 1.126179 0.000000 19 H 4.824875 1.112566 1.787073 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 -3.039370 -0.970558 0.003468 2 6 0 -1.748858 -1.495548 -0.068373 3 6 0 -0.615831 -0.653340 -0.061339 4 6 0 -0.794796 0.741118 0.034383 5 6 0 -2.105360 1.255111 0.119238 6 6 0 -3.218606 0.415200 0.099880 7 1 0 -3.901229 -1.634123 -0.003910 8 1 0 -1.613407 -2.575595 -0.122241 9 1 0 -2.256220 2.332407 0.196375 10 1 0 -4.220719 0.834346 0.160041 11 8 0 1.595970 1.214450 -0.287679 12 16 0 2.189338 -0.220194 -0.339327 13 8 0 3.127677 -0.547286 0.749096 14 6 0 0.298953 1.761443 0.081619 15 1 0 0.192652 2.563690 -0.692449 16 1 0 0.430077 2.283619 1.053593 17 6 0 0.713294 -1.329351 -0.049217 18 1 0 0.825538 -1.798142 0.968583 19 1 0 0.788179 -2.164851 -0.780062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3798890 0.6697477 0.5425458 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 338.8228916925 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.018028 -0.001197 0.007992 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.641524242214E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 0.9981 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 0.003097670 0.001830458 0.000294458 2 6 -0.002832267 0.001026656 -0.001687453 3 6 0.004876025 0.003733653 0.001335175 4 6 -0.004474455 -0.002711911 0.003062478 5 6 -0.000461324 -0.001330650 -0.001804410 6 6 0.001937175 0.001176785 -0.000347993 7 1 -0.000176271 -0.000378792 -0.000160578 8 1 -0.000036149 0.000391314 -0.000368161 9 1 0.000218299 -0.000027509 0.000214901 10 1 -0.000077092 -0.000004861 0.000210381 11 8 -0.040025569 0.031554664 -0.001807557 12 16 0.029527570 -0.033237451 0.007337722 13 8 -0.010964946 -0.003813700 -0.006008755 14 6 0.017949044 0.000866008 -0.005155303 15 1 -0.000781531 -0.004580761 0.001219520 16 1 0.002259615 -0.007221276 0.000050068 17 6 0.001064231 0.006155313 0.007109911 18 1 0.002234380 0.002161132 -0.006685750 19 1 -0.003334405 0.004410926 0.003191347 ------------------------------------------------------------------- Cartesian Forces: Max 0.040025569 RMS 0.009849039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034452578 RMS 0.004843695 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= -6.67D-03 DEPred=-7.14D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 3.4558D+00 1.5729D+00 Trust test= 9.34D-01 RLast= 5.24D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01800 0.01839 0.01905 0.02020 Eigenvalues --- 0.02028 0.02122 0.02153 0.02205 0.02290 Eigenvalues --- 0.03472 0.04728 0.05143 0.06783 0.07445 Eigenvalues --- 0.08082 0.09696 0.10499 0.12291 0.12946 Eigenvalues --- 0.13472 0.15999 0.16004 0.16008 0.16050 Eigenvalues --- 0.22001 0.22588 0.23415 0.24230 0.24559 Eigenvalues --- 0.24712 0.33656 0.33683 0.33685 0.33755 Eigenvalues --- 0.37021 0.37215 0.37255 0.37822 0.39576 Eigenvalues --- 0.40424 0.40776 0.42226 0.44429 0.46277 Eigenvalues --- 0.48451 0.50365 0.55303 0.65762 0.82948 Eigenvalues --- 1.05784 RFO step: Lambda=-5.12446959D-03 EMin= 6.58838177D-03 Quartic linear search produced a step of 0.08748. Iteration 1 RMS(Cart)= 0.03424165 RMS(Int)= 0.00128132 Iteration 2 RMS(Cart)= 0.00124099 RMS(Int)= 0.00024881 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00024881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 -0.00313 -0.00018 -0.00391 -0.00406 2.63222 R2 2.64679 -0.00133 -0.00027 -0.00095 -0.00116 2.64563 R3 2.05553 0.00042 -0.00005 0.00138 0.00133 2.05685 R4 2.66787 -0.00137 0.00008 -0.00093 -0.00088 2.66699 R5 2.05950 -0.00034 -0.00012 -0.00082 -0.00094 2.05856 R6 2.66291 -0.00531 0.00019 -0.01366 -0.01361 2.64930 R7 2.81798 -0.00516 0.00032 -0.01251 -0.01219 2.80579 R8 2.66509 -0.00151 0.00042 -0.00159 -0.00119 2.66390 R9 2.82802 -0.00292 -0.00114 -0.00396 -0.00517 2.82285 R10 2.63557 -0.00306 -0.00028 -0.00371 -0.00395 2.63162 R11 2.06082 -0.00012 -0.00005 -0.00051 -0.00056 2.06026 R12 2.05584 0.00009 -0.00010 0.00024 0.00014 2.05598 R13 2.93544 0.03445 0.00125 0.03261 0.03391 2.96935 R14 2.75008 -0.01601 0.00038 -0.02686 -0.02642 2.72366 R15 2.78511 -0.01191 -0.00082 -0.00867 -0.00949 2.77561 R16 3.53187 -0.01260 -0.00417 0.00825 0.00410 3.53596 R17 2.11622 -0.00343 -0.00085 -0.00571 -0.00656 2.10966 R18 2.09972 -0.00362 -0.00201 -0.00704 -0.00905 2.09067 R19 2.12817 -0.00628 -0.00056 -0.01459 -0.01515 2.11302 R20 2.10244 -0.00623 -0.00160 -0.01625 -0.01784 2.08460 A1 2.08777 0.00031 -0.00006 0.00151 0.00145 2.08922 A2 2.09791 -0.00020 -0.00047 -0.00121 -0.00167 2.09624 A3 2.09745 -0.00011 0.00052 -0.00029 0.00023 2.09768 A4 2.11490 0.00041 0.00029 -0.00027 -0.00008 2.11482 A5 2.08341 -0.00004 -0.00097 0.00057 -0.00034 2.08307 A6 2.08484 -0.00038 0.00067 -0.00032 0.00041 2.08524 A7 2.08145 -0.00130 -0.00001 -0.00297 -0.00297 2.07849 A8 2.03188 -0.00087 -0.00144 0.00559 0.00439 2.03628 A9 2.16669 0.00216 0.00135 -0.00185 -0.00082 2.16587 A10 2.07460 0.00197 -0.00060 0.00719 0.00662 2.08122 A11 2.19446 -0.00202 0.00217 -0.01386 -0.01208 2.18238 A12 2.01395 0.00006 -0.00158 0.00683 0.00558 2.01953 A13 2.11933 -0.00075 0.00056 -0.00373 -0.00326 2.11607 A14 2.08614 0.00020 -0.00005 0.00096 0.00096 2.08710 A15 2.07770 0.00055 -0.00052 0.00276 0.00229 2.07999 A16 2.08822 -0.00064 -0.00017 -0.00166 -0.00183 2.08639 A17 2.09772 0.00032 0.00053 0.00107 0.00160 2.09931 A18 2.09725 0.00032 -0.00036 0.00059 0.00023 2.09748 A19 2.34064 -0.01017 -0.00411 -0.02931 -0.03341 2.30723 A20 2.00823 0.00250 -0.02255 -0.04008 -0.06368 1.94455 A21 1.81446 -0.00143 0.00559 -0.00463 0.00029 1.81475 A22 1.83017 -0.00666 0.01117 -0.05064 -0.04026 1.78991 A23 1.96829 0.00761 -0.00219 0.02728 0.02474 1.99302 A24 1.97930 -0.00320 -0.00373 -0.03295 -0.03668 1.94261 A25 2.02003 -0.00568 0.00611 -0.01714 -0.01090 2.00913 A26 1.75022 -0.00140 0.00148 0.01588 0.01750 1.76771 A27 1.86863 -0.00148 -0.00542 -0.02148 -0.02630 1.84233 A28 1.85375 0.00473 0.00322 0.03337 0.03655 1.89030 A29 2.01931 0.00361 -0.00502 0.00570 0.00059 2.01989 A30 1.85969 0.00189 -0.00092 0.02274 0.02175 1.88144 A31 1.97696 -0.00190 0.00045 -0.00815 -0.00755 1.96941 A32 1.88452 -0.00230 0.00283 -0.00627 -0.00376 1.88077 A33 1.86559 -0.00160 0.00385 -0.01078 -0.00680 1.85879 A34 1.84873 0.00000 -0.00079 -0.00378 -0.00463 1.84410 D1 -0.01295 0.00005 -0.00020 0.00398 0.00378 -0.00918 D2 3.11938 -0.00009 -0.00036 0.00207 0.00163 3.12101 D3 3.14075 0.00010 0.00000 0.00250 0.00254 -3.13990 D4 -0.01011 -0.00005 -0.00015 0.00060 0.00039 -0.00971 D5 0.00311 0.00025 0.00085 0.00497 0.00587 0.00899 D6 -3.13775 0.00016 0.00080 0.00228 0.00308 -3.13467 D7 3.13260 0.00020 0.00064 0.00644 0.00710 3.13970 D8 -0.00827 0.00012 0.00060 0.00375 0.00431 -0.00396 D9 0.01190 -0.00057 -0.00131 -0.01449 -0.01588 -0.00398 D10 3.07174 -0.00055 -0.00276 -0.00468 -0.00768 3.06406 D11 -3.12043 -0.00043 -0.00115 -0.01259 -0.01373 -3.13416 D12 -0.06058 -0.00040 -0.00260 -0.00278 -0.00553 -0.06611 D13 -0.00109 0.00077 0.00214 0.01580 0.01810 0.01701 D14 3.11918 0.00093 0.00172 0.02528 0.02721 -3.13680 D15 -3.05421 0.00091 0.00383 0.00482 0.00900 -3.04521 D16 0.06606 0.00108 0.00340 0.01430 0.01811 0.08417 D17 2.96297 -0.00128 -0.00364 -0.04726 -0.05050 2.91247 D18 -1.22547 -0.00059 -0.00393 -0.03515 -0.03886 -1.26433 D19 0.80026 -0.00044 -0.00521 -0.02997 -0.03507 0.76519 D20 -0.26481 -0.00145 -0.00523 -0.03695 -0.04193 -0.30674 D21 1.82994 -0.00076 -0.00552 -0.02484 -0.03029 1.79965 D22 -2.42751 -0.00061 -0.00681 -0.01966 -0.02651 -2.45402 D23 -0.00866 -0.00047 -0.00152 -0.00713 -0.00877 -0.01743 D24 3.13877 -0.00031 -0.00124 -0.00531 -0.00656 3.13221 D25 -3.13109 -0.00059 -0.00118 -0.01540 -0.01683 3.13526 D26 0.01634 -0.00043 -0.00089 -0.01357 -0.01463 0.00171 D27 0.23174 0.00146 0.00327 0.03119 0.03499 0.26673 D28 2.20602 0.00258 0.00115 0.04787 0.04892 2.25495 D29 -1.92829 0.00166 0.00745 0.05163 0.05936 -1.86893 D30 -2.93052 0.00165 0.00287 0.04039 0.04384 -2.88669 D31 -0.95624 0.00276 0.00074 0.05707 0.05776 -0.89848 D32 1.19263 0.00185 0.00705 0.06083 0.06820 1.26083 D33 0.00771 -0.00005 0.00002 -0.00339 -0.00340 0.00431 D34 -3.13460 0.00004 0.00006 -0.00070 -0.00062 -3.13522 D35 -3.13969 -0.00021 -0.00027 -0.00521 -0.00560 3.13789 D36 0.00117 -0.00012 -0.00022 -0.00253 -0.00282 -0.00164 D37 -1.83301 0.00614 -0.00275 0.10139 0.09823 -1.73478 D38 0.15806 -0.00158 0.00502 0.01822 0.02298 0.18105 D39 -0.35399 0.00084 -0.00736 -0.04547 -0.05273 -0.40672 D40 -2.46463 0.00194 -0.00279 -0.02875 -0.03160 -2.49623 D41 1.88753 -0.00220 -0.00530 -0.06480 -0.06985 1.81769 D42 0.15866 0.00056 0.00137 0.01966 0.02041 0.17907 D43 -1.92252 -0.00249 0.00364 -0.00854 -0.00516 -1.92768 D44 2.37839 -0.00062 0.00157 0.00402 0.00518 2.38356 D45 2.27348 -0.00028 -0.01655 -0.05055 -0.06702 2.20646 D46 0.19231 -0.00333 -0.01427 -0.07875 -0.09259 0.09972 D47 -1.78997 -0.00146 -0.01635 -0.06619 -0.08225 -1.87223 Item Value Threshold Converged? Maximum Force 0.034453 0.000450 NO RMS Force 0.004844 0.000300 NO Maximum Displacement 0.177715 0.001800 NO RMS Displacement 0.034689 0.001200 NO Predicted change in Energy=-2.839568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.529462 -0.581477 -0.085860 2 6 0 -5.137499 -0.574883 -0.136811 3 6 0 -4.410986 0.634568 -0.102046 4 6 0 -5.109657 1.847214 -0.019500 5 6 0 -6.517602 1.827662 0.047552 6 6 0 -7.225783 0.629091 0.012568 7 1 0 -7.072289 -1.524527 -0.112242 8 1 0 -4.600794 -1.521115 -0.193874 9 1 0 -7.066043 2.767065 0.120760 10 1 0 -8.312735 0.634527 0.059510 11 8 0 -3.092720 3.216932 -0.378867 12 16 0 -1.986240 2.101405 -0.397080 13 8 0 -1.103974 2.202028 0.772890 14 6 0 -4.477752 3.200202 0.019559 15 1 0 -4.931548 3.881852 -0.739216 16 1 0 -4.509597 3.705098 1.003452 17 6 0 -2.931112 0.522053 -0.059331 18 1 0 -2.644802 0.164833 0.960820 19 1 0 -2.538765 -0.233819 -0.760477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392912 0.000000 3 C 2.442738 1.411311 0.000000 4 C 2.814035 2.425096 1.401951 0.000000 5 C 2.412859 2.776851 2.425631 1.409676 0.000000 6 C 1.400009 2.415119 2.817135 2.441893 1.392594 7 H 1.088439 2.155421 3.426999 3.902456 3.401526 8 H 2.148104 1.089341 2.165971 3.411011 3.866103 9 H 3.397550 3.867072 3.412699 2.166390 1.090241 10 H 2.163298 3.403431 3.905092 3.425867 2.155509 11 O 5.130785 4.314808 2.912569 2.464408 3.720446 12 S 5.285412 4.142546 2.849219 3.156408 4.561345 13 O 6.158025 4.980774 3.762815 4.098691 5.474818 14 C 4.303687 3.835490 2.569383 1.493789 2.458788 15 H 4.785551 4.501976 3.349899 2.165517 2.711874 16 H 4.862219 4.473555 3.264966 2.204140 2.910428 17 C 3.763856 2.465241 1.484760 2.550235 3.818239 18 H 4.091834 2.822324 2.114176 3.141170 4.312498 19 H 4.062220 2.694197 2.166296 3.389577 4.553433 6 7 8 9 10 6 C 0.000000 7 H 2.162685 0.000000 8 H 3.399496 2.472845 0.000000 9 H 2.146662 4.297917 4.956303 0.000000 10 H 1.087979 2.495941 4.299942 2.470974 0.000000 11 O 4.892070 6.195925 4.975701 4.029802 5.840338 12 S 5.457869 6.252711 4.472118 5.149336 6.510356 13 O 6.366221 7.091646 5.198478 6.024185 7.411626 14 C 3.763288 5.391851 4.727741 2.626232 4.614258 15 H 4.050820 5.848486 5.440482 2.557025 4.755576 16 H 4.221532 5.929682 5.362388 2.862597 4.978281 17 C 4.296607 4.619592 2.642059 4.708521 5.384110 18 H 4.701075 4.858810 2.828718 5.198527 5.758337 19 H 4.828079 4.758043 2.496024 5.502556 5.896196 11 12 13 14 15 11 O 0.000000 12 S 1.571315 0.000000 13 O 2.512307 1.468792 0.000000 14 C 1.441297 2.754737 3.598089 0.000000 15 H 1.988280 3.458596 4.445064 1.116385 0.000000 16 H 2.038788 3.301614 3.729698 1.106336 1.801715 17 C 2.718565 1.871152 2.617888 3.093672 3.968909 18 H 3.363139 2.455179 2.561178 3.668671 4.683541 19 H 3.515704 2.427058 3.216083 4.020028 4.760736 16 17 18 19 16 H 0.000000 17 C 3.708490 0.000000 18 H 4.001594 1.118163 0.000000 19 H 4.744543 1.103124 1.770037 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 -3.036322 -0.949527 -0.012056 2 6 0 -1.752241 -1.485212 -0.078230 3 6 0 -0.611716 -0.654531 -0.047082 4 6 0 -0.782080 0.733815 0.047469 5 6 0 -2.085788 1.263667 0.129871 6 6 0 -3.205195 0.435868 0.098344 7 1 0 -3.903832 -1.606459 -0.035875 8 1 0 -1.627042 -2.565300 -0.144568 9 1 0 -2.224315 2.341913 0.212459 10 1 0 -4.203718 0.863866 0.157211 11 8 0 1.605890 1.212493 -0.329052 12 16 0 2.190225 -0.245727 -0.363393 13 8 0 3.052131 -0.505542 0.797194 14 6 0 0.327264 1.733510 0.084462 15 1 0 0.168266 2.543805 -0.666842 16 1 0 0.503164 2.203469 1.070453 17 6 0 0.707746 -1.334864 -0.020988 18 1 0 0.841144 -1.783106 0.994675 19 1 0 0.768549 -2.178524 -0.729101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3826631 0.6761345 0.5494301 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 339.7205338916 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002914 0.000804 0.002457 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679779922745E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-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 0.002001507 -0.000239946 0.000136930 2 6 -0.002193641 -0.001041162 -0.001223776 3 6 0.003213128 -0.000388248 0.001294055 4 6 -0.004426866 -0.001082864 0.003217564 5 6 -0.001243387 -0.000254061 -0.001818937 6 6 0.000349345 0.001373663 -0.000236896 7 1 -0.000236256 -0.000144885 -0.000116874 8 1 0.000202978 0.000065209 -0.000235545 9 1 0.000140616 0.000160326 0.000260412 10 1 -0.000124652 -0.000162430 0.000235247 11 8 -0.030692474 0.026298144 -0.008103905 12 16 0.018801990 -0.031261207 0.011758905 13 8 -0.001458891 -0.002065121 -0.003328184 14 6 0.012159009 0.001807612 -0.003201534 15 1 0.000244253 -0.000499444 0.000954662 16 1 -0.000746808 -0.003907981 0.002171615 17 6 0.003244103 0.009558224 0.000960124 18 1 0.001817136 0.001489870 -0.002654425 19 1 -0.001051088 0.000294302 -0.000069437 ------------------------------------------------------------------- Cartesian Forces: Max 0.031261207 RMS 0.007889191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031629420 RMS 0.003726567 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= -3.83D-03 DEPred=-2.84D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 3.4558D+00 8.6317D-01 Trust test= 1.35D+00 RLast= 2.88D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00828 0.01797 0.01840 0.01864 0.02013 Eigenvalues --- 0.02021 0.02122 0.02153 0.02202 0.02287 Eigenvalues --- 0.03568 0.04605 0.04972 0.06780 0.07410 Eigenvalues --- 0.08036 0.09083 0.10940 0.12552 0.12806 Eigenvalues --- 0.13767 0.15999 0.16003 0.16011 0.16053 Eigenvalues --- 0.20584 0.22002 0.22601 0.23440 0.24367 Eigenvalues --- 0.24734 0.33653 0.33677 0.33684 0.33754 Eigenvalues --- 0.35401 0.37217 0.37337 0.37391 0.39536 Eigenvalues --- 0.40335 0.40642 0.41986 0.44317 0.45213 Eigenvalues --- 0.48063 0.48456 0.54494 0.65775 0.67809 Eigenvalues --- 0.99733 RFO step: Lambda=-4.18716911D-03 EMin= 8.27626637D-03 Quartic linear search produced a step of 0.71922. Iteration 1 RMS(Cart)= 0.03150011 RMS(Int)= 0.00120251 Iteration 2 RMS(Cart)= 0.00123317 RMS(Int)= 0.00044585 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00044585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 -0.00122 -0.00292 -0.00426 -0.00718 2.62504 R2 2.64563 0.00083 -0.00083 0.00457 0.00377 2.64941 R3 2.05685 0.00025 0.00095 0.00110 0.00205 2.05890 R4 2.66699 0.00104 -0.00063 0.00650 0.00583 2.67282 R5 2.05856 0.00006 -0.00068 -0.00004 -0.00072 2.05783 R6 2.64930 0.00107 -0.00979 0.00038 -0.00943 2.63987 R7 2.80579 -0.00066 -0.00877 -0.00353 -0.01237 2.79342 R8 2.66390 0.00025 -0.00086 0.00295 0.00209 2.66599 R9 2.82285 0.00196 -0.00372 0.00645 0.00282 2.82567 R10 2.63162 -0.00087 -0.00284 -0.00311 -0.00592 2.62570 R11 2.06026 0.00008 -0.00041 -0.00018 -0.00059 2.05967 R12 2.05598 0.00013 0.00010 0.00017 0.00027 2.05625 R13 2.96935 0.03163 0.02439 0.06348 0.08788 3.05724 R14 2.72366 -0.00766 -0.01900 -0.02530 -0.04418 2.67947 R15 2.77561 -0.00367 -0.00683 -0.02235 -0.02918 2.74644 R16 3.53596 -0.01169 0.00295 -0.02543 -0.02259 3.51337 R17 2.10966 -0.00105 -0.00472 -0.00914 -0.01386 2.09580 R18 2.09067 0.00017 -0.00651 -0.00357 -0.01007 2.08060 R19 2.11302 -0.00243 -0.01090 -0.01516 -0.02606 2.08697 R20 2.08460 -0.00053 -0.01283 -0.00491 -0.01774 2.06686 A1 2.08922 0.00045 0.00104 0.00268 0.00367 2.09289 A2 2.09624 -0.00010 -0.00120 -0.00155 -0.00273 2.09351 A3 2.09768 -0.00035 0.00017 -0.00108 -0.00090 2.09678 A4 2.11482 0.00004 -0.00006 -0.00157 -0.00175 2.11307 A5 2.08307 0.00019 -0.00025 -0.00004 -0.00023 2.08283 A6 2.08524 -0.00024 0.00029 0.00164 0.00200 2.08724 A7 2.07849 -0.00088 -0.00213 -0.00297 -0.00518 2.07330 A8 2.03628 -0.00047 0.00316 0.00045 0.00366 2.03994 A9 2.16587 0.00136 -0.00059 0.00424 0.00320 2.16907 A10 2.08122 0.00067 0.00476 0.00462 0.00931 2.09053 A11 2.18238 -0.00078 -0.00869 -0.00818 -0.01708 2.16530 A12 2.01953 0.00012 0.00401 0.00371 0.00778 2.02731 A13 2.11607 -0.00046 -0.00234 -0.00365 -0.00605 2.11002 A14 2.08710 0.00002 0.00069 0.00008 0.00079 2.08789 A15 2.07999 0.00043 0.00164 0.00363 0.00529 2.08527 A16 2.08639 0.00017 -0.00132 0.00083 -0.00050 2.08589 A17 2.09931 -0.00024 0.00115 -0.00069 0.00046 2.09978 A18 2.09748 0.00007 0.00017 -0.00014 0.00003 2.09752 A19 2.30723 -0.00766 -0.02403 -0.03806 -0.06176 2.24547 A20 1.94455 0.00283 -0.04580 0.08791 0.04162 1.98616 A21 1.81475 -0.00006 0.00021 0.01423 0.01334 1.82809 A22 1.78991 -0.00107 -0.02896 0.02771 -0.00310 1.78681 A23 1.99302 0.00358 0.01779 0.02634 0.04412 2.03715 A24 1.94261 -0.00028 -0.02638 -0.02255 -0.04950 1.89311 A25 2.00913 -0.00457 -0.00784 -0.02965 -0.03714 1.97199 A26 1.76771 -0.00160 0.01258 0.01389 0.02703 1.79475 A27 1.84233 0.00135 -0.01892 -0.01376 -0.03166 1.81067 A28 1.89030 0.00199 0.02629 0.03265 0.05848 1.94878 A29 2.01989 0.00330 0.00042 0.00427 0.00445 2.02434 A30 1.88144 0.00121 0.01564 0.02825 0.04364 1.92508 A31 1.96941 -0.00176 -0.00543 -0.02155 -0.02664 1.94277 A32 1.88077 -0.00254 -0.00270 -0.00749 -0.01098 1.86978 A33 1.85879 -0.00080 -0.00489 0.00497 0.00019 1.85898 A34 1.84410 0.00027 -0.00333 -0.00976 -0.01286 1.83124 D1 -0.00918 0.00012 0.00272 0.00617 0.00893 -0.00025 D2 3.12101 0.00007 0.00117 0.00941 0.01046 3.13147 D3 -3.13990 0.00008 0.00182 0.00069 0.00260 -3.13730 D4 -0.00971 0.00003 0.00028 0.00394 0.00414 -0.00558 D5 0.00899 0.00013 0.00422 0.00434 0.00866 0.01765 D6 -3.13467 0.00010 0.00222 0.00579 0.00798 -3.12669 D7 3.13970 0.00018 0.00511 0.00981 0.01499 -3.12850 D8 -0.00396 0.00014 0.00310 0.01127 0.01430 0.01034 D9 -0.00398 -0.00035 -0.01142 -0.01316 -0.02466 -0.02865 D10 3.06406 -0.00007 -0.00552 0.01182 0.00584 3.06990 D11 -3.13416 -0.00030 -0.00987 -0.01640 -0.02619 3.12284 D12 -0.06611 -0.00002 -0.00398 0.00858 0.00431 -0.06179 D13 0.01701 0.00033 0.01302 0.00964 0.02287 0.03988 D14 -3.13680 0.00075 0.01957 0.02562 0.04551 -3.09128 D15 -3.04521 0.00012 0.00647 -0.01711 -0.01004 -3.05525 D16 0.08417 0.00054 0.01303 -0.00113 0.01260 0.09677 D17 2.91247 -0.00043 -0.03632 -0.01138 -0.04706 2.86541 D18 -1.26433 -0.00062 -0.02795 0.00298 -0.02443 -1.28876 D19 0.76519 -0.00053 -0.02522 -0.00341 -0.02864 0.73655 D20 -0.30674 -0.00024 -0.03016 0.01464 -0.01509 -0.32183 D21 1.79965 -0.00043 -0.02179 0.02899 0.00753 1.80718 D22 -2.45402 -0.00034 -0.01907 0.02260 0.00332 -2.45070 D23 -0.01743 -0.00009 -0.00631 0.00068 -0.00575 -0.02318 D24 3.13221 -0.00013 -0.00472 -0.00758 -0.01225 3.11996 D25 3.13526 -0.00047 -0.01210 -0.01375 -0.02647 3.10879 D26 0.00171 -0.00051 -0.01052 -0.02201 -0.03297 -0.03126 D27 0.26673 0.00123 0.02517 0.00122 0.02746 0.29420 D28 2.25495 0.00126 0.03518 0.02026 0.05481 2.30975 D29 -1.86893 0.00015 0.04269 0.02268 0.06590 -1.80304 D30 -2.88669 0.00164 0.03153 0.01671 0.04938 -2.83731 D31 -0.89848 0.00167 0.04154 0.03574 0.07672 -0.82176 D32 1.26083 0.00056 0.04905 0.03817 0.08781 1.34864 D33 0.00431 -0.00015 -0.00245 -0.00780 -0.01035 -0.00604 D34 -3.13522 -0.00011 -0.00044 -0.00925 -0.00967 3.13830 D35 3.13789 -0.00011 -0.00403 0.00041 -0.00388 3.13401 D36 -0.00164 -0.00007 -0.00203 -0.00104 -0.00320 -0.00484 D37 -1.73478 0.00100 0.07065 -0.06601 0.00299 -1.73179 D38 0.18105 0.00089 0.01653 0.00865 0.02438 0.20543 D39 -0.40672 -0.00051 -0.03793 -0.00070 -0.03861 -0.44534 D40 -2.49623 -0.00090 -0.02273 0.00477 -0.01870 -2.51493 D41 1.81769 -0.00290 -0.05024 -0.03160 -0.08181 1.73588 D42 0.17907 -0.00108 0.01468 -0.01864 -0.00478 0.17429 D43 -1.92768 -0.00291 -0.00371 -0.05230 -0.05610 -1.98378 D44 2.38356 -0.00168 0.00372 -0.04004 -0.03657 2.34699 D45 2.20646 0.00158 -0.04820 0.09361 0.04491 2.25137 D46 0.09972 -0.00025 -0.06659 0.05996 -0.00641 0.09330 D47 -1.87223 0.00098 -0.05916 0.07221 0.01311 -1.85911 Item Value Threshold Converged? Maximum Force 0.031629 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.118281 0.001800 NO RMS Displacement 0.031449 0.001200 NO Predicted change in Energy=-3.128614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.525876 -0.574977 -0.099488 2 6 0 -5.137232 -0.569941 -0.135163 3 6 0 -4.409739 0.641241 -0.069523 4 6 0 -5.113584 1.846059 -0.002357 5 6 0 -6.523412 1.832065 0.047616 6 6 0 -7.227024 0.634744 0.003421 7 1 0 -7.067788 -1.518966 -0.147232 8 1 0 -4.601896 -1.515605 -0.205642 9 1 0 -7.069344 2.772597 0.120442 10 1 0 -8.314314 0.637352 0.045847 11 8 0 -3.116170 3.256941 -0.417917 12 16 0 -1.993222 2.092613 -0.392073 13 8 0 -1.081813 2.181792 0.736471 14 6 0 -4.466983 3.194261 0.008537 15 1 0 -4.987905 3.839675 -0.727721 16 1 0 -4.447006 3.653463 1.009012 17 6 0 -2.936235 0.533994 -0.020532 18 1 0 -2.610317 0.186256 0.975710 19 1 0 -2.569498 -0.224855 -0.717604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389112 0.000000 3 C 2.440926 1.414396 0.000000 4 C 2.804535 2.419763 1.396959 0.000000 5 C 2.411534 2.779305 2.428867 1.410783 0.000000 6 C 1.402006 2.416134 2.818237 2.435970 1.389461 7 H 1.089525 2.151242 3.426041 3.894008 3.400547 8 H 2.144236 1.088958 2.169662 3.406454 3.868236 9 H 3.398525 3.869231 3.413541 2.167614 1.089929 10 H 2.165497 3.403553 3.906281 3.421692 2.152829 11 O 5.139172 4.337012 2.938807 2.480512 3.722404 12 S 5.267504 4.127953 2.837265 3.154255 4.558929 13 O 6.159255 4.977771 3.754732 4.112634 5.496165 14 C 4.296262 3.826108 2.554855 1.495279 2.466984 15 H 4.716904 4.451757 3.316245 2.125195 2.643753 16 H 4.840473 4.429751 3.199705 2.175753 2.924592 17 C 3.757868 2.464995 1.478214 2.542182 3.815425 18 H 4.131238 2.862022 2.130127 3.158782 4.345383 19 H 4.019649 2.655481 2.134624 3.357474 4.522158 6 7 8 9 10 6 C 0.000000 7 H 2.164837 0.000000 8 H 3.399853 2.466586 0.000000 9 H 2.146852 4.299903 4.958155 0.000000 10 H 1.088121 2.498163 4.298897 2.472809 0.000000 11 O 4.894136 6.204664 5.002963 4.018956 5.839352 12 S 5.447429 6.233352 4.456363 5.147044 6.501213 13 O 6.379211 7.092844 5.191272 6.048063 7.427740 14 C 3.764171 5.385440 4.716663 2.638675 4.619647 15 H 3.977413 5.777363 5.394497 2.488057 4.681696 16 H 4.225208 5.912650 5.312122 2.905536 4.998068 17 C 4.292039 4.615239 2.647555 4.702531 5.379482 18 H 4.739248 4.902839 2.873728 5.225281 5.796871 19 H 4.790755 4.715364 2.461459 5.471348 5.859110 11 12 13 14 15 11 O 0.000000 12 S 1.617819 0.000000 13 O 2.574328 1.453351 0.000000 14 C 1.417917 2.737446 3.607541 0.000000 15 H 1.984679 3.483247 4.488874 1.109051 0.000000 16 H 1.991100 3.228056 3.683017 1.101006 1.828521 17 C 2.757668 1.859196 2.593679 3.069374 3.954364 18 H 3.409867 2.426074 2.525019 3.664795 4.679965 19 H 3.537169 2.410129 3.181114 3.977196 4.729609 16 17 18 19 16 H 0.000000 17 C 3.615726 0.000000 18 H 3.923781 1.104374 0.000000 19 H 4.641938 1.093736 1.742983 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 -3.027076 -0.956540 -0.035962 2 6 0 -1.744774 -1.487850 -0.091113 3 6 0 -0.605125 -0.653212 -0.019721 4 6 0 -0.787934 0.728609 0.073263 5 6 0 -2.093123 1.259591 0.142888 6 6 0 -3.205221 0.428130 0.092784 7 1 0 -3.892145 -1.616809 -0.088543 8 1 0 -1.617209 -2.565518 -0.181612 9 1 0 -2.232426 2.336580 0.235816 10 1 0 -4.206600 0.849924 0.150544 11 8 0 1.596274 1.265179 -0.351695 12 16 0 2.181973 -0.242888 -0.357051 13 8 0 3.065857 -0.532721 0.759630 14 6 0 0.329653 1.721824 0.092868 15 1 0 0.092956 2.531267 -0.627390 16 1 0 0.533476 2.119924 1.098944 17 6 0 0.712697 -1.322346 0.007099 18 1 0 0.886682 -1.786517 0.993972 19 1 0 0.752061 -2.151548 -0.705034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3796694 0.6775292 0.5493069 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 339.8553603051 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003618 -0.000706 -0.001200 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707758935480E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.000687920 -0.001099034 -0.000196936 2 6 0.000159515 -0.000613964 -0.000177413 3 6 -0.002546754 -0.003970860 0.001062922 4 6 -0.001822845 -0.001471143 0.001259088 5 6 0.000076817 0.000340312 -0.000749403 6 6 -0.000656724 0.000080670 0.000057779 7 1 -0.000372273 0.000324691 0.000065236 8 1 0.000571855 0.000019643 0.000134795 9 1 0.000116295 0.000242492 -0.000017432 10 1 -0.000133402 -0.000432798 0.000010891 11 8 -0.005673876 0.008150175 -0.011463815 12 16 0.005806022 -0.017545368 -0.003679936 13 8 0.003629295 0.001815837 0.006794380 14 6 0.000491774 -0.000278888 0.004279896 15 1 0.000696079 0.005916598 -0.000169937 16 1 -0.005274752 0.001587304 0.005332684 17 6 0.002273175 0.011932986 -0.002468939 18 1 0.000478394 -0.000938876 0.004322177 19 1 0.002869323 -0.004059778 -0.004396037 ------------------------------------------------------------------- Cartesian Forces: Max 0.017545368 RMS 0.004215250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014598869 RMS 0.002599154 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= -2.80D-03 DEPred=-3.13D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.4558D+00 8.6948D-01 Trust test= 8.94D-01 RLast= 2.90D-01 DXMaxT set to 2.05D+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 --- 0.00583 0.01815 0.01848 0.01919 0.02019 Eigenvalues --- 0.02037 0.02123 0.02153 0.02205 0.02291 Eigenvalues --- 0.03698 0.05004 0.05130 0.06668 0.07826 Eigenvalues --- 0.08025 0.10782 0.11253 0.12385 0.12886 Eigenvalues --- 0.13991 0.16000 0.16003 0.16020 0.16049 Eigenvalues --- 0.20360 0.22002 0.22605 0.23472 0.24394 Eigenvalues --- 0.24793 0.33654 0.33684 0.33685 0.33754 Eigenvalues --- 0.36248 0.37212 0.37358 0.37873 0.39470 Eigenvalues --- 0.40283 0.40539 0.42025 0.44615 0.45125 Eigenvalues --- 0.48018 0.48468 0.53825 0.64370 0.66445 Eigenvalues --- 1.01448 RFO step: Lambda=-3.60844573D-03 EMin= 5.82903514D-03 Quartic linear search produced a step of -0.04699. Iteration 1 RMS(Cart)= 0.05435687 RMS(Int)= 0.00367506 Iteration 2 RMS(Cart)= 0.00375891 RMS(Int)= 0.00073144 Iteration 3 RMS(Cart)= 0.00001386 RMS(Int)= 0.00073135 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 0.00118 0.00034 -0.00158 -0.00109 2.62395 R2 2.64941 0.00070 -0.00018 0.00227 0.00235 2.65175 R3 2.05890 -0.00010 -0.00010 0.00067 0.00058 2.05948 R4 2.67282 0.00078 -0.00027 -0.00023 -0.00060 2.67222 R5 2.05783 0.00026 0.00003 0.00021 0.00024 2.05808 R6 2.63987 0.00378 0.00044 -0.00107 -0.00079 2.63908 R7 2.79342 0.00406 0.00058 -0.00182 -0.00082 2.79260 R8 2.66599 0.00046 -0.00010 -0.00149 -0.00174 2.66425 R9 2.82567 0.00553 -0.00013 0.00912 0.00865 2.83431 R10 2.62570 0.00128 0.00028 -0.00086 -0.00049 2.62522 R11 2.05967 0.00015 0.00003 0.00025 0.00028 2.05994 R12 2.05625 0.00013 -0.00001 0.00067 0.00065 2.05690 R13 3.05724 0.01460 -0.00413 0.04136 0.03705 3.09429 R14 2.67947 0.00756 0.00208 -0.00609 -0.00449 2.67499 R15 2.74644 0.00766 0.00137 0.00719 0.00856 2.75500 R16 3.51337 -0.00584 0.00106 -0.00949 -0.00803 3.50534 R17 2.09580 0.00323 0.00065 0.00304 0.00369 2.09949 R18 2.08060 0.00541 0.00047 0.00894 0.00941 2.09001 R19 2.08697 0.00434 0.00122 0.00016 0.00139 2.08835 R20 2.06686 0.00658 0.00083 0.00610 0.00693 2.07380 A1 2.09289 -0.00007 -0.00017 0.00138 0.00131 2.09420 A2 2.09351 0.00054 0.00013 0.00198 0.00205 2.09556 A3 2.09678 -0.00046 0.00004 -0.00335 -0.00336 2.09342 A4 2.11307 0.00001 0.00008 -0.00315 -0.00333 2.10974 A5 2.08283 0.00052 0.00001 0.00541 0.00555 2.08838 A6 2.08724 -0.00053 -0.00009 -0.00226 -0.00223 2.08501 A7 2.07330 0.00017 0.00024 0.00096 0.00127 2.07458 A8 2.03994 -0.00005 -0.00017 0.01106 0.01190 2.05184 A9 2.16907 -0.00012 -0.00015 -0.01207 -0.01330 2.15577 A10 2.09053 -0.00087 -0.00044 0.00320 0.00314 2.09367 A11 2.16530 0.00101 0.00080 -0.01326 -0.01426 2.15104 A12 2.02731 -0.00015 -0.00037 0.00998 0.01103 2.03833 A13 2.11002 0.00034 0.00028 -0.00418 -0.00425 2.10577 A14 2.08789 -0.00040 -0.00004 0.00013 0.00027 2.08816 A15 2.08527 0.00006 -0.00025 0.00406 0.00399 2.08926 A16 2.08589 0.00044 0.00002 0.00162 0.00170 2.08759 A17 2.09978 -0.00066 -0.00002 -0.00332 -0.00337 2.09641 A18 2.09752 0.00023 0.00000 0.00170 0.00167 2.09918 A19 2.24547 -0.00089 0.00290 -0.04419 -0.04350 2.20198 A20 1.98616 -0.00186 -0.00196 -0.10799 -0.11005 1.87612 A21 1.82809 -0.00055 -0.00063 -0.00195 -0.00497 1.82313 A22 1.78681 0.00121 0.00015 -0.01970 -0.02196 1.76485 A23 2.03715 -0.00311 -0.00207 0.00470 -0.00073 2.03641 A24 1.89311 0.00438 0.00233 0.01273 0.01580 1.90891 A25 1.97199 -0.00260 0.00175 -0.03823 -0.03576 1.93623 A26 1.79475 -0.00205 -0.00127 -0.02206 -0.02271 1.77203 A27 1.81067 0.00570 0.00149 0.04355 0.04663 1.85730 A28 1.94878 -0.00253 -0.00275 0.00134 -0.00149 1.94730 A29 2.02434 0.00293 -0.00021 0.00527 0.00489 2.02923 A30 1.92508 -0.00176 -0.00205 0.00771 0.00519 1.93027 A31 1.94277 0.00019 0.00125 -0.00096 0.00086 1.94363 A32 1.86978 0.00002 0.00052 -0.00629 -0.00582 1.86396 A33 1.85898 -0.00222 -0.00001 -0.01139 -0.01123 1.84774 A34 1.83124 0.00064 0.00060 0.00508 0.00562 1.83686 D1 -0.00025 -0.00001 -0.00042 0.00141 0.00094 0.00068 D2 3.13147 0.00018 -0.00049 0.00072 0.00004 3.13151 D3 -3.13730 -0.00008 -0.00012 0.00081 0.00073 -3.13657 D4 -0.00558 0.00010 -0.00019 0.00012 -0.00017 -0.00574 D5 0.01765 -0.00016 -0.00041 0.00350 0.00318 0.02083 D6 -3.12669 -0.00003 -0.00037 0.00382 0.00348 -3.12321 D7 -3.12850 -0.00009 -0.00070 0.00411 0.00340 -3.12510 D8 0.01034 0.00005 -0.00067 0.00442 0.00370 0.01404 D9 -0.02865 0.00037 0.00116 -0.00548 -0.00439 -0.03304 D10 3.06990 0.00056 -0.00027 -0.00695 -0.00770 3.06221 D11 3.12284 0.00018 0.00123 -0.00483 -0.00354 3.11930 D12 -0.06179 0.00037 -0.00020 -0.00630 -0.00685 -0.06864 D13 0.03988 -0.00055 -0.00107 0.00479 0.00390 0.04378 D14 -3.09128 -0.00065 -0.00214 0.01386 0.01197 -3.07931 D15 -3.05525 -0.00076 0.00047 0.00573 0.00672 -3.04853 D16 0.09677 -0.00086 -0.00059 0.01480 0.01479 0.11156 D17 2.86541 -0.00121 0.00221 -0.06985 -0.06700 2.79841 D18 -1.28876 -0.00043 0.00115 -0.06814 -0.06695 -1.35571 D19 0.73655 -0.00061 0.00135 -0.05772 -0.05627 0.68027 D20 -0.32183 -0.00100 0.00071 -0.07100 -0.07004 -0.39187 D21 1.80718 -0.00022 -0.00035 -0.06929 -0.06998 1.73720 D22 -2.45070 -0.00040 -0.00016 -0.05888 -0.05931 -2.51000 D23 -0.02318 0.00038 0.00027 0.00010 0.00023 -0.02295 D24 3.11996 0.00014 0.00058 -0.00298 -0.00241 3.11755 D25 3.10879 0.00048 0.00124 -0.00840 -0.00748 3.10131 D26 -0.03126 0.00024 0.00155 -0.01148 -0.01012 -0.04138 D27 0.29420 0.00141 -0.00129 0.10613 0.10538 0.39958 D28 2.30975 0.00004 -0.00258 0.09000 0.08724 2.39699 D29 -1.80304 -0.00178 -0.00310 0.07463 0.07219 -1.73085 D30 -2.83731 0.00132 -0.00232 0.11492 0.11325 -2.72406 D31 -0.82176 -0.00005 -0.00361 0.09880 0.09511 -0.72664 D32 1.34864 -0.00187 -0.00413 0.08343 0.08006 1.42870 D33 -0.00604 -0.00001 0.00049 -0.00427 -0.00377 -0.00981 D34 3.13830 -0.00014 0.00045 -0.00458 -0.00406 3.13423 D35 3.13401 0.00023 0.00018 -0.00120 -0.00113 3.13288 D36 -0.00484 0.00010 0.00015 -0.00150 -0.00143 -0.00626 D37 -1.73179 0.00089 -0.00014 0.16949 0.16695 -1.56485 D38 0.20543 0.00116 -0.00115 0.09637 0.09481 0.30024 D39 -0.44534 -0.00142 0.00181 -0.16312 -0.16120 -0.60654 D40 -2.51493 -0.00377 0.00088 -0.16604 -0.16463 -2.67956 D41 1.73588 -0.00234 0.00384 -0.17536 -0.17125 1.56463 D42 0.17429 0.00046 0.00022 0.01866 0.01756 0.19185 D43 -1.98378 0.00072 0.00264 0.00986 0.01197 -1.97181 D44 2.34699 0.00098 0.00172 0.01201 0.01314 2.36013 D45 2.25137 -0.00131 -0.00211 -0.11004 -0.11290 2.13847 D46 0.09330 -0.00105 0.00030 -0.11884 -0.11849 -0.02519 D47 -1.85911 -0.00079 -0.00062 -0.11669 -0.11732 -1.97643 Item Value Threshold Converged? Maximum Force 0.014599 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.249879 0.001800 NO RMS Displacement 0.055902 0.001200 NO Predicted change in Energy=-2.245325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.529456 -0.573890 -0.115040 2 6 0 -5.141284 -0.578527 -0.146429 3 6 0 -4.409499 0.628816 -0.066234 4 6 0 -5.107127 1.836506 0.005385 5 6 0 -6.516270 1.833983 0.050316 6 6 0 -7.224438 0.640034 -0.003273 7 1 0 -7.080062 -1.512612 -0.173045 8 1 0 -4.607189 -1.524502 -0.223782 9 1 0 -7.054867 2.778441 0.128909 10 1 0 -8.312082 0.644782 0.038771 11 8 0 -3.131437 3.236871 -0.538118 12 16 0 -1.992977 2.062509 -0.460973 13 8 0 -1.214044 2.286193 0.750907 14 6 0 -4.432895 3.176236 0.015319 15 1 0 -4.988743 3.873463 -0.647431 16 1 0 -4.353198 3.570952 1.045395 17 6 0 -2.936236 0.532483 -0.002605 18 1 0 -2.608794 0.247936 1.013800 19 1 0 -2.558765 -0.260963 -0.660068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.437847 1.414078 0.000000 4 C 2.801345 2.420041 1.396542 0.000000 5 C 2.413580 2.783792 2.429916 1.409861 0.000000 6 C 1.403248 2.417626 2.815665 2.432001 1.389204 7 H 1.089831 2.152228 3.424767 3.891132 3.401095 8 H 2.147230 1.089087 2.168105 3.405706 3.872872 9 H 3.402013 3.873867 3.414226 2.167070 1.090076 10 H 2.164850 3.403637 3.904028 3.419511 2.153897 11 O 5.123224 4.330146 2.942460 2.481888 3.710989 12 S 5.258318 4.121388 2.837406 3.156975 4.557830 13 O 6.097831 4.943182 3.691281 3.989250 5.367394 14 C 4.298373 3.824424 2.548833 1.499854 2.478572 15 H 4.736685 4.482688 3.346797 2.142283 2.641906 16 H 4.823113 4.388587 3.145640 2.158316 2.947223 17 C 3.761373 2.473310 1.477780 2.532450 3.809638 18 H 4.161883 2.905629 2.134030 3.127639 4.325762 19 H 4.020120 2.652183 2.137653 3.366950 4.533793 6 7 8 9 10 6 C 0.000000 7 H 2.164151 0.000000 8 H 3.403503 2.473422 0.000000 9 H 2.149189 4.301738 4.962946 0.000000 10 H 1.088467 2.493409 4.301274 2.478147 0.000000 11 O 4.876708 6.187286 4.994730 4.006043 5.821581 12 S 5.440690 6.224374 4.444886 5.146187 6.495443 13 O 6.277218 7.049453 5.194695 5.894438 7.320076 14 C 3.771655 5.387789 4.710041 2.654408 4.632159 15 H 3.983508 5.797281 5.427992 2.463867 4.683997 16 H 4.234856 5.896016 5.257278 2.960917 5.024790 17 C 4.289550 4.624150 2.659360 4.693052 5.377178 18 H 4.742610 4.949785 2.943931 5.191730 5.799626 19 H 4.797049 4.716561 2.446001 5.484103 5.865953 11 12 13 14 15 11 O 0.000000 12 S 1.637427 0.000000 13 O 2.498353 1.457884 0.000000 14 C 1.415543 2.724048 3.419688 0.000000 15 H 1.966415 3.505558 4.327024 1.111005 0.000000 16 H 2.027763 3.180438 3.404647 1.105987 1.833327 17 C 2.763800 1.854944 2.570841 3.038048 3.973756 18 H 3.408128 2.418029 2.483734 3.591553 4.644168 19 H 3.546501 2.399641 3.207355 3.972763 4.795668 16 17 18 19 16 H 0.000000 17 C 3.512603 0.000000 18 H 3.753183 1.105109 0.000000 19 H 4.562035 1.097405 1.750233 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 -3.031657 -0.922064 -0.052593 2 6 0 -1.759496 -1.477183 -0.091050 3 6 0 -0.608420 -0.660977 0.000860 4 6 0 -0.769039 0.723339 0.091420 5 6 0 -2.063295 1.280030 0.143432 6 6 0 -3.187389 0.466370 0.078177 7 1 0 -3.909780 -1.564026 -0.119800 8 1 0 -1.645012 -2.556310 -0.183175 9 1 0 -2.182515 2.359536 0.236800 10 1 0 -4.183702 0.902095 0.125771 11 8 0 1.600560 1.231234 -0.444127 12 16 0 2.178922 -0.299611 -0.387738 13 8 0 2.982096 -0.420324 0.822950 14 6 0 0.381829 1.684852 0.115057 15 1 0 0.148908 2.554513 -0.535918 16 1 0 0.611289 2.001276 1.149674 17 6 0 0.705372 -1.335338 0.055811 18 1 0 0.892423 -1.740446 1.066832 19 1 0 0.736949 -2.204331 -0.613630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3789838 0.6835929 0.5577145 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 340.5595408690 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008780 0.000884 0.004158 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729407607234E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 -0.001757032 -0.000607361 -0.000189947 2 6 0.001491377 -0.000392560 0.000046018 3 6 -0.002448448 -0.003620190 0.001286791 4 6 -0.000325656 0.001151219 -0.002005360 5 6 0.000558298 0.000610525 -0.000465104 6 6 -0.000801975 -0.000972705 0.000132973 7 1 -0.000095182 0.000366340 0.000067124 8 1 0.000119654 -0.000008851 0.000176840 9 1 0.000080933 0.000005907 -0.000149453 10 1 0.000031550 -0.000234323 -0.000074325 11 8 -0.005565882 0.004417209 -0.013939073 12 16 -0.000861182 -0.011431701 0.006855866 13 8 0.009276211 0.001152458 0.004827268 14 6 -0.003687271 -0.000029155 0.005820719 15 1 -0.000349854 0.004561783 0.001293299 16 1 -0.001355617 0.001949801 0.002373528 17 6 0.004279572 0.008139579 -0.007926445 18 1 -0.000306022 -0.000793826 0.004401770 19 1 0.001716526 -0.004264146 -0.002532490 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939073 RMS 0.003850639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012523188 RMS 0.002447456 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 16 17 DE= -2.16D-03 DEPred=-2.25D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 3.4558D+00 1.5310D+00 Trust test= 9.64D-01 RLast= 5.10D-01 DXMaxT set to 2.05D+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 --- 0.00650 0.01814 0.01854 0.01942 0.02019 Eigenvalues --- 0.02037 0.02124 0.02154 0.02205 0.02291 Eigenvalues --- 0.04001 0.04999 0.05491 0.06697 0.07946 Eigenvalues --- 0.08014 0.10584 0.11904 0.12844 0.13108 Eigenvalues --- 0.15260 0.16000 0.16002 0.16005 0.16056 Eigenvalues --- 0.20347 0.22001 0.22558 0.23313 0.24275 Eigenvalues --- 0.24755 0.33654 0.33683 0.33684 0.33760 Eigenvalues --- 0.36202 0.37177 0.37298 0.37552 0.39378 Eigenvalues --- 0.40157 0.40430 0.42022 0.44420 0.44987 Eigenvalues --- 0.47895 0.48473 0.51933 0.57618 0.65825 Eigenvalues --- 0.91596 RFO step: Lambda=-2.61048594D-03 EMin= 6.50159491D-03 Quartic linear search produced a step of 0.16910. Iteration 1 RMS(Cart)= 0.03194706 RMS(Int)= 0.00148945 Iteration 2 RMS(Cart)= 0.00150026 RMS(Int)= 0.00051431 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00051430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00160 -0.00018 0.00182 0.00176 2.62571 R2 2.65175 -0.00007 0.00040 -0.00071 -0.00013 2.65163 R3 2.05948 -0.00027 0.00010 -0.00061 -0.00051 2.05897 R4 2.67222 0.00048 -0.00010 -0.00170 -0.00186 2.67036 R5 2.05808 0.00005 0.00004 -0.00013 -0.00009 2.05798 R6 2.63908 0.00445 -0.00013 0.00363 0.00347 2.64256 R7 2.79260 0.00375 -0.00014 0.00635 0.00669 2.79929 R8 2.66425 0.00036 -0.00029 -0.00203 -0.00244 2.66181 R9 2.83431 0.00318 0.00146 0.00566 0.00680 2.84112 R10 2.62522 0.00161 -0.00008 0.00175 0.00173 2.62695 R11 2.05994 -0.00005 0.00005 -0.00017 -0.00012 2.05982 R12 2.05690 -0.00004 0.00011 0.00005 0.00017 2.05707 R13 3.09429 0.01252 0.00627 0.03019 0.03620 3.13049 R14 2.67499 0.00700 -0.00076 0.00882 0.00754 2.68252 R15 2.75500 0.00915 0.00145 0.00639 0.00784 2.76284 R16 3.50534 -0.00483 -0.00136 -0.01559 -0.01656 3.48878 R17 2.09949 0.00227 0.00062 0.00406 0.00468 2.10418 R18 2.09001 0.00281 0.00159 0.00739 0.00898 2.09900 R19 2.08835 0.00416 0.00023 0.00873 0.00897 2.09732 R20 2.07380 0.00519 0.00117 0.01364 0.01481 2.08860 A1 2.09420 -0.00007 0.00022 -0.00022 0.00010 2.09429 A2 2.09556 0.00032 0.00035 0.00260 0.00290 2.09847 A3 2.09342 -0.00024 -0.00057 -0.00239 -0.00300 2.09042 A4 2.10974 0.00015 -0.00056 -0.00102 -0.00174 2.10800 A5 2.08838 0.00003 0.00094 0.00245 0.00347 2.09185 A6 2.08501 -0.00018 -0.00038 -0.00143 -0.00172 2.08329 A7 2.07458 0.00017 0.00022 0.00162 0.00181 2.07639 A8 2.05184 -0.00093 0.00201 0.00228 0.00496 2.05680 A9 2.15577 0.00076 -0.00225 -0.00380 -0.00670 2.14906 A10 2.09367 -0.00131 0.00053 -0.00123 -0.00038 2.09329 A11 2.15104 0.00190 -0.00241 -0.00325 -0.00710 2.14394 A12 2.03833 -0.00059 0.00186 0.00457 0.00753 2.04587 A13 2.10577 0.00068 -0.00072 -0.00006 -0.00105 2.10472 A14 2.08816 -0.00041 0.00004 -0.00107 -0.00089 2.08726 A15 2.08926 -0.00027 0.00067 0.00113 0.00194 2.09120 A16 2.08759 0.00039 0.00029 0.00093 0.00125 2.08884 A17 2.09641 -0.00044 -0.00057 -0.00271 -0.00330 2.09311 A18 2.09918 0.00005 0.00028 0.00179 0.00205 2.10123 A19 2.20198 -0.00027 -0.00736 -0.02110 -0.03091 2.17107 A20 1.87612 0.00253 -0.01861 0.01446 -0.00371 1.87241 A21 1.82313 0.00023 -0.00084 -0.00337 -0.00591 1.81722 A22 1.76485 0.00561 -0.00371 0.02759 0.02348 1.78833 A23 2.03641 -0.00456 -0.00012 -0.01689 -0.01960 2.01682 A24 1.90891 0.00253 0.00267 0.02204 0.02549 1.93441 A25 1.93623 0.00174 -0.00605 -0.00902 -0.01452 1.92171 A26 1.77203 0.00039 -0.00384 -0.00872 -0.01174 1.76029 A27 1.85730 0.00230 0.00789 0.03059 0.03949 1.89679 A28 1.94730 -0.00276 -0.00025 -0.01925 -0.01951 1.92778 A29 2.02923 0.00083 0.00083 0.00269 0.00330 2.03253 A30 1.93027 -0.00140 0.00088 -0.00776 -0.00709 1.92318 A31 1.94363 -0.00034 0.00014 -0.00265 -0.00218 1.94145 A32 1.86396 0.00034 -0.00098 0.00664 0.00575 1.86971 A33 1.84774 0.00035 -0.00190 0.00048 -0.00137 1.84638 A34 1.83686 0.00027 0.00095 0.00109 0.00200 1.83886 D1 0.00068 0.00000 0.00016 -0.00170 -0.00157 -0.00088 D2 3.13151 0.00004 0.00001 -0.00143 -0.00147 3.13004 D3 -3.13657 -0.00002 0.00012 -0.00082 -0.00069 -3.13726 D4 -0.00574 0.00002 -0.00003 -0.00054 -0.00059 -0.00634 D5 0.02083 -0.00005 0.00054 0.00077 0.00133 0.02215 D6 -3.12321 -0.00005 0.00059 0.00030 0.00090 -3.12231 D7 -3.12510 -0.00003 0.00057 -0.00010 0.00047 -3.12463 D8 0.01404 -0.00003 0.00063 -0.00057 0.00005 0.01409 D9 -0.03304 0.00014 -0.00074 0.00165 0.00091 -0.03213 D10 3.06221 0.00033 -0.00130 0.00369 0.00226 3.06446 D11 3.11930 0.00009 -0.00060 0.00135 0.00079 3.12009 D12 -0.06864 0.00029 -0.00116 0.00339 0.00213 -0.06651 D13 0.04378 -0.00023 0.00066 -0.00068 0.00001 0.04379 D14 -3.07931 -0.00024 0.00202 -0.00663 -0.00456 -3.08388 D15 -3.04853 -0.00039 0.00114 -0.00303 -0.00175 -3.05029 D16 0.11156 -0.00040 0.00250 -0.00899 -0.00632 0.10524 D17 2.79841 0.00023 -0.01133 -0.01843 -0.02960 2.76881 D18 -1.35571 0.00016 -0.01132 -0.01381 -0.02520 -1.38091 D19 0.68027 -0.00059 -0.00952 -0.01896 -0.02847 0.65180 D20 -0.39187 0.00042 -0.01184 -0.01612 -0.02794 -0.41981 D21 1.73720 0.00035 -0.01183 -0.01150 -0.02354 1.71366 D22 -2.51000 -0.00040 -0.01003 -0.01664 -0.02681 -2.53681 D23 -0.02295 0.00017 0.00004 -0.00019 -0.00018 -0.02313 D24 3.11755 0.00014 -0.00041 0.00116 0.00075 3.11830 D25 3.10131 0.00020 -0.00126 0.00531 0.00399 3.10530 D26 -0.04138 0.00017 -0.00171 0.00666 0.00492 -0.03645 D27 0.39958 0.00069 0.01782 0.06655 0.08450 0.48408 D28 2.39699 0.00019 0.01475 0.06072 0.07524 2.47223 D29 -1.73085 -0.00038 0.01221 0.04551 0.05812 -1.67273 D30 -2.72406 0.00069 0.01915 0.06082 0.08012 -2.64394 D31 -0.72664 0.00019 0.01608 0.05500 0.07086 -0.65578 D32 1.42870 -0.00038 0.01354 0.03979 0.05374 1.48244 D33 -0.00981 -0.00001 -0.00064 0.00020 -0.00043 -0.01024 D34 3.13423 -0.00001 -0.00069 0.00068 0.00001 3.13424 D35 3.13288 0.00002 -0.00019 -0.00115 -0.00136 3.13151 D36 -0.00626 0.00002 -0.00024 -0.00067 -0.00093 -0.00719 D37 -1.56485 -0.00286 0.02823 0.03928 0.06696 -1.49789 D38 0.30024 0.00438 0.01603 0.07381 0.08924 0.38948 D39 -0.60654 -0.00276 -0.02726 -0.10239 -0.12890 -0.73544 D40 -2.67956 -0.00382 -0.02784 -0.11491 -0.14234 -2.82190 D41 1.56463 -0.00180 -0.02896 -0.10135 -0.13023 1.43439 D42 0.19185 -0.00238 0.00297 -0.01327 -0.01087 0.18098 D43 -1.97181 -0.00139 0.00202 -0.01024 -0.00845 -1.98025 D44 2.36013 -0.00199 0.00222 -0.01452 -0.01256 2.34757 D45 2.13847 0.00240 -0.01909 0.01107 -0.00844 2.13004 D46 -0.02519 0.00340 -0.02004 0.01409 -0.00601 -0.03120 D47 -1.97643 0.00279 -0.01984 0.00982 -0.01013 -1.98656 Item Value Threshold Converged? Maximum Force 0.012523 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.145534 0.001800 NO RMS Displacement 0.032424 0.001200 NO Predicted change in Energy=-1.472265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.532793 -0.575701 -0.124345 2 6 0 -5.143505 -0.582637 -0.145413 3 6 0 -4.412966 0.623954 -0.060075 4 6 0 -5.109965 1.834380 0.007219 5 6 0 -6.518088 1.833664 0.042679 6 6 0 -7.226641 0.639126 -0.016243 7 1 0 -7.087098 -1.511654 -0.186630 8 1 0 -4.607145 -1.527612 -0.218503 9 1 0 -7.055124 2.779271 0.117161 10 1 0 -8.314644 0.641905 0.018291 11 8 0 -3.157235 3.218672 -0.615131 12 16 0 -1.995931 2.044726 -0.482849 13 8 0 -1.215956 2.338782 0.718276 14 6 0 -4.422239 3.171171 0.027189 15 1 0 -4.990238 3.917728 -0.572705 16 1 0 -4.303240 3.523740 1.073745 17 6 0 -2.936091 0.534984 0.012286 18 1 0 -2.618048 0.275439 1.043432 19 1 0 -2.552414 -0.281228 -0.626579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389465 0.000000 3 C 2.436589 1.413093 0.000000 4 C 2.801828 2.422064 1.398381 0.000000 5 C 2.415192 2.786283 2.430123 1.408570 0.000000 6 C 1.403181 2.418439 2.814057 2.430947 1.390122 7 H 1.089560 2.154605 3.424590 3.891347 3.401104 8 H 2.150144 1.089037 2.166112 3.406872 3.875319 9 H 3.403967 3.876295 3.414353 2.165306 1.090012 10 H 2.162846 3.403296 3.902506 3.419369 2.156037 11 O 5.102209 4.314610 2.935560 2.473204 3.694090 12 S 5.251502 4.113894 2.835382 3.159370 4.557481 13 O 6.121518 4.970543 3.710437 3.990405 5.368816 14 C 4.303075 3.826368 2.548729 1.503455 2.486313 15 H 4.771940 4.523203 3.383044 2.165868 2.656379 16 H 4.817856 4.365172 3.115501 2.154580 2.970691 17 C 3.766769 2.479238 1.481321 2.532624 3.810275 18 H 4.172933 2.920202 2.135631 3.116678 4.317393 19 H 4.022732 2.652569 2.145212 3.379137 4.543925 6 7 8 9 10 6 C 0.000000 7 H 2.162027 0.000000 8 H 3.405499 2.480209 0.000000 9 H 2.151147 4.301785 4.965331 0.000000 10 H 1.088554 2.487304 4.302142 2.482841 0.000000 11 O 4.855182 6.164692 4.978632 3.990347 5.799985 12 S 5.436337 6.217360 4.432823 5.147330 6.491932 13 O 6.289411 7.079197 5.227497 5.886532 7.332172 14 C 3.778599 5.392221 4.708834 2.663413 4.641991 15 H 4.007540 5.833016 5.470279 2.456778 4.704463 16 H 4.249158 5.890128 5.222875 3.007018 5.050774 17 C 4.291908 4.632402 2.664580 4.691935 5.379618 18 H 4.742817 4.967812 2.966476 5.178300 5.799691 19 H 4.802912 4.719202 2.437606 5.494925 5.871229 11 12 13 14 15 11 O 0.000000 12 S 1.656586 0.000000 13 O 2.514109 1.462030 0.000000 14 C 1.419530 2.723231 3.383892 0.000000 15 H 1.962239 3.533000 4.290095 1.113483 0.000000 16 H 2.063660 3.151847 3.325929 1.110741 1.827017 17 C 2.764913 1.846180 2.590556 3.026275 4.000587 18 H 3.421137 2.418044 2.515745 3.559932 4.637398 19 H 3.551794 2.395911 3.234070 3.980291 4.855628 16 17 18 19 16 H 0.000000 17 C 3.453759 0.000000 18 H 3.659542 1.109855 0.000000 19 H 4.520428 1.105241 1.761569 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 -3.033676 -0.916820 -0.062627 2 6 0 -1.762339 -1.476934 -0.086869 3 6 0 -0.611584 -0.663263 0.015767 4 6 0 -0.768313 0.723530 0.103576 5 6 0 -2.060036 1.283919 0.142131 6 6 0 -3.185934 0.472128 0.066046 7 1 0 -3.914986 -1.552980 -0.138359 8 1 0 -1.647032 -2.556179 -0.175955 9 1 0 -2.175716 2.363991 0.232620 10 1 0 -4.182699 0.908066 0.103023 11 8 0 1.577085 1.223502 -0.501299 12 16 0 2.173299 -0.318062 -0.390010 13 8 0 3.000747 -0.377842 0.813853 14 6 0 0.395382 1.674653 0.142989 15 1 0 0.174778 2.594859 -0.443867 16 1 0 0.640687 1.934491 1.194680 17 6 0 0.706962 -1.334951 0.083462 18 1 0 0.890748 -1.715508 1.109706 19 1 0 0.736000 -2.226604 -0.568972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3787297 0.6827436 0.5582091 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 340.3724522416 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002897 -0.000729 0.000209 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751728100801E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.001518082 -0.000083931 -0.000021869 2 6 0.001674140 -0.000021261 0.000095604 3 6 -0.000620663 -0.002129652 0.000875441 4 6 0.000444387 0.002776735 -0.002914353 5 6 0.000558278 0.000513068 -0.000553544 6 6 -0.000588485 -0.001143284 0.000077658 7 1 0.000185190 0.000104448 0.000027135 8 1 -0.000237694 -0.000125860 0.000127921 9 1 -0.000079819 -0.000105954 -0.000168031 10 1 0.000074532 0.000098975 -0.000078039 11 8 -0.004551003 -0.000319659 -0.009008793 12 16 -0.001914874 -0.003945591 0.006711868 13 8 0.005483690 -0.000373919 0.001971313 14 6 -0.003042870 -0.000016381 0.005552788 15 1 -0.000557275 0.001792884 0.001925223 16 1 0.001419029 0.001108615 -0.000746932 17 6 0.003697316 0.003961768 -0.005831498 18 1 -0.000776807 -0.000456558 0.002096294 19 1 0.000351010 -0.001634444 -0.000138188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008793 RMS 0.002487953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005868122 RMS 0.001389550 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= -2.23D-03 DEPred=-1.47D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 3.4558D+00 9.9180D-01 Trust test= 1.52D+00 RLast= 3.31D-01 DXMaxT set to 2.05D+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 --- 0.00383 0.01774 0.01843 0.01945 0.02019 Eigenvalues --- 0.02037 0.02124 0.02155 0.02205 0.02290 Eigenvalues --- 0.03778 0.04735 0.05323 0.06780 0.07928 Eigenvalues --- 0.07993 0.09900 0.11487 0.12646 0.13125 Eigenvalues --- 0.14720 0.16000 0.16003 0.16020 0.16151 Eigenvalues --- 0.19108 0.22001 0.22555 0.23148 0.24057 Eigenvalues --- 0.24775 0.33654 0.33684 0.33684 0.33753 Eigenvalues --- 0.36203 0.37098 0.37278 0.37968 0.39455 Eigenvalues --- 0.40052 0.40648 0.42021 0.44542 0.44997 Eigenvalues --- 0.47221 0.48473 0.52484 0.56932 0.66740 Eigenvalues --- 0.89781 RFO step: Lambda=-1.42756080D-03 EMin= 3.82922975D-03 Quartic linear search produced a step of 1.70818. Iteration 1 RMS(Cart)= 0.06732321 RMS(Int)= 0.02182340 Iteration 2 RMS(Cart)= 0.02365776 RMS(Int)= 0.00339372 Iteration 3 RMS(Cart)= 0.00065626 RMS(Int)= 0.00334691 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00334691 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00334691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00111 0.00300 0.00171 0.00550 2.63121 R2 2.65163 -0.00024 -0.00022 0.00007 0.00102 2.65264 R3 2.05897 -0.00019 -0.00087 -0.00008 -0.00095 2.05802 R4 2.67036 0.00005 -0.00318 -0.00052 -0.00407 2.66629 R5 2.05798 -0.00002 -0.00016 -0.00012 -0.00028 2.05770 R6 2.64256 0.00279 0.00594 0.00295 0.00884 2.65139 R7 2.79929 0.00118 0.01143 -0.00225 0.01254 2.81183 R8 2.66181 0.00024 -0.00417 -0.00023 -0.00517 2.65664 R9 2.84112 -0.00004 0.01162 -0.00499 0.00428 2.84540 R10 2.62695 0.00115 0.00296 0.00203 0.00537 2.63232 R11 2.05982 -0.00006 -0.00020 -0.00012 -0.00033 2.05950 R12 2.05707 -0.00008 0.00028 -0.00015 0.00013 2.05720 R13 3.13049 0.00587 0.06184 0.01710 0.07715 3.20765 R14 2.68252 0.00264 0.01287 -0.00657 0.00255 2.68508 R15 2.76284 0.00447 0.01338 0.00076 0.01415 2.77699 R16 3.48878 -0.00382 -0.02829 -0.00318 -0.02856 3.46021 R17 2.10418 0.00045 0.00800 -0.00282 0.00518 2.10936 R18 2.09900 -0.00020 0.01534 -0.00651 0.00883 2.10783 R19 2.09732 0.00183 0.01532 -0.00113 0.01419 2.11151 R20 2.08860 0.00141 0.02529 -0.00468 0.02061 2.10922 A1 2.09429 -0.00003 0.00016 0.00052 0.00130 2.09560 A2 2.09847 -0.00010 0.00496 -0.00279 0.00186 2.10033 A3 2.09042 0.00012 -0.00513 0.00227 -0.00317 2.08725 A4 2.10800 0.00010 -0.00298 -0.00084 -0.00476 2.10323 A5 2.09185 -0.00032 0.00592 -0.00293 0.00347 2.09532 A6 2.08329 0.00022 -0.00295 0.00374 0.00127 2.08456 A7 2.07639 0.00020 0.00309 0.00100 0.00373 2.08012 A8 2.05680 -0.00081 0.00847 0.00140 0.01393 2.07072 A9 2.14906 0.00061 -0.01145 -0.00269 -0.01786 2.13120 A10 2.09329 -0.00093 -0.00064 -0.00042 0.00115 2.09444 A11 2.14394 0.00112 -0.01213 -0.00666 -0.02834 2.11560 A12 2.04587 -0.00018 0.01287 0.00717 0.02728 2.07314 A13 2.10472 0.00048 -0.00179 -0.00020 -0.00375 2.10096 A14 2.08726 -0.00011 -0.00152 0.00157 0.00093 2.08819 A15 2.09120 -0.00037 0.00331 -0.00137 0.00282 2.09403 A16 2.08884 0.00018 0.00214 0.00025 0.00260 2.09144 A17 2.09311 0.00001 -0.00564 0.00205 -0.00370 2.08941 A18 2.10123 -0.00019 0.00350 -0.00229 0.00110 2.10233 A19 2.17107 0.00009 -0.05280 -0.01912 -0.08861 2.08246 A20 1.87241 0.00256 -0.00634 0.01480 0.01225 1.88466 A21 1.81722 0.00016 -0.01009 -0.00754 -0.02810 1.78912 A22 1.78833 0.00299 0.04010 -0.00397 0.03552 1.82385 A23 2.01682 -0.00315 -0.03347 -0.01529 -0.06495 1.95186 A24 1.93441 0.00048 0.04355 -0.00500 0.04406 1.97846 A25 1.92171 0.00328 -0.02480 0.02411 0.00225 1.92396 A26 1.76029 0.00127 -0.02005 0.01343 -0.00027 1.76002 A27 1.89679 -0.00051 0.06745 -0.01602 0.05666 1.95345 A28 1.92778 -0.00170 -0.03333 -0.00299 -0.03712 1.89067 A29 2.03253 -0.00015 0.00563 -0.00184 0.00226 2.03479 A30 1.92318 -0.00094 -0.01211 -0.00423 -0.01708 1.90610 A31 1.94145 -0.00022 -0.00372 -0.00059 -0.00278 1.93867 A32 1.86971 0.00066 0.00982 0.00592 0.01617 1.88588 A33 1.84638 0.00075 -0.00233 0.00334 0.00156 1.84794 A34 1.83886 -0.00001 0.00341 -0.00226 0.00089 1.83975 D1 -0.00088 -0.00001 -0.00268 0.00107 -0.00162 -0.00250 D2 3.13004 -0.00005 -0.00251 -0.00124 -0.00375 3.12629 D3 -3.13726 -0.00001 -0.00118 -0.00032 -0.00153 -3.13879 D4 -0.00634 -0.00004 -0.00102 -0.00264 -0.00366 -0.01000 D5 0.02215 -0.00003 0.00227 -0.00472 -0.00249 0.01966 D6 -3.12231 -0.00004 0.00154 -0.00388 -0.00237 -3.12468 D7 -3.12463 -0.00004 0.00080 -0.00335 -0.00256 -3.12719 D8 0.01409 -0.00005 0.00008 -0.00251 -0.00244 0.01165 D9 -0.03213 0.00006 0.00156 0.00515 0.00687 -0.02525 D10 3.06446 0.00002 0.00385 -0.00197 0.00176 3.06622 D11 3.12009 0.00010 0.00134 0.00749 0.00897 3.12906 D12 -0.06651 0.00005 0.00363 0.00037 0.00386 -0.06265 D13 0.04379 -0.00008 0.00001 -0.00769 -0.00786 0.03592 D14 -3.08388 -0.00018 -0.00779 -0.01462 -0.02200 -3.10588 D15 -3.05029 0.00001 -0.00300 -0.00029 -0.00345 -3.05374 D16 0.10524 -0.00009 -0.01080 -0.00723 -0.01759 0.08765 D17 2.76881 0.00032 -0.05056 -0.00947 -0.05927 2.70953 D18 -1.38091 0.00033 -0.04305 -0.00635 -0.04990 -1.43081 D19 0.65180 -0.00039 -0.04864 -0.01210 -0.06082 0.59098 D20 -0.41981 0.00026 -0.04772 -0.01680 -0.06392 -0.48372 D21 1.71366 0.00027 -0.04020 -0.01368 -0.05454 1.65912 D22 -2.53681 -0.00045 -0.04579 -0.01943 -0.06546 -2.60227 D23 -0.02313 0.00003 -0.00031 0.00416 0.00397 -0.01916 D24 3.11830 0.00009 0.00129 0.00561 0.00699 3.12530 D25 3.10530 0.00014 0.00681 0.01061 0.01733 3.12264 D26 -0.03645 0.00019 0.00841 0.01206 0.02036 -0.01609 D27 0.48408 0.00058 0.14434 0.06290 0.20582 0.68989 D28 2.47223 0.00055 0.12853 0.06694 0.19316 2.66539 D29 -1.67273 0.00097 0.09928 0.07628 0.17754 -1.49519 D30 -2.64394 0.00049 0.13686 0.05620 0.19204 -2.45190 D31 -0.65578 0.00046 0.12104 0.06024 0.17938 -0.47640 D32 1.48244 0.00088 0.09180 0.06958 0.16377 1.64620 D33 -0.01024 0.00004 -0.00073 0.00214 0.00139 -0.00886 D34 3.13424 0.00005 0.00001 0.00129 0.00127 3.13551 D35 3.13151 -0.00002 -0.00233 0.00069 -0.00165 3.12987 D36 -0.00719 0.00000 -0.00159 -0.00016 -0.00176 -0.00895 D37 -1.49789 -0.00067 0.11437 0.06688 0.17942 -1.31847 D38 0.38948 0.00365 0.15244 0.06481 0.21150 0.60098 D39 -0.73544 -0.00248 -0.22019 -0.09436 -0.30823 -1.04368 D40 -2.82190 -0.00235 -0.24315 -0.08962 -0.32961 3.13167 D41 1.43439 -0.00085 -0.22246 -0.08650 -0.30939 1.12500 D42 0.18098 -0.00185 -0.01857 -0.00933 -0.02993 0.15106 D43 -1.98025 -0.00104 -0.01443 -0.00723 -0.02200 -2.00225 D44 2.34757 -0.00164 -0.02145 -0.00871 -0.03078 2.31679 D45 2.13004 0.00205 -0.01441 0.00276 -0.01404 2.11599 D46 -0.03120 0.00287 -0.01027 0.00486 -0.00612 -0.03732 D47 -1.98656 0.00226 -0.01730 0.00338 -0.01490 -2.00146 Item Value Threshold Converged? Maximum Force 0.005868 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.386025 0.001800 NO RMS Displacement 0.082334 0.001200 NO Predicted change in Energy=-2.274654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.539317 -0.579201 -0.144027 2 6 0 -5.146987 -0.590196 -0.142631 3 6 0 -4.421286 0.616343 -0.051155 4 6 0 -5.119553 1.831878 0.007708 5 6 0 -6.525336 1.835198 0.018987 6 6 0 -7.233142 0.637507 -0.050999 7 1 0 -7.096751 -1.512299 -0.212127 8 1 0 -4.609056 -1.535168 -0.200418 9 1 0 -7.061683 2.781947 0.080224 10 1 0 -8.321673 0.638224 -0.036662 11 8 0 -3.251539 3.156094 -0.788811 12 16 0 -2.013819 2.024062 -0.528494 13 8 0 -1.243910 2.455744 0.646400 14 6 0 -4.391017 3.148578 0.059974 15 1 0 -4.977531 3.996181 -0.368429 16 1 0 -4.127105 3.401889 1.113697 17 6 0 -2.937874 0.550931 0.044923 18 1 0 -2.646564 0.350374 1.104836 19 1 0 -2.535218 -0.309377 -0.541190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392374 0.000000 3 C 2.433929 1.410939 0.000000 4 C 2.802152 2.426890 1.403056 0.000000 5 C 2.419936 2.794370 2.432602 1.405832 0.000000 6 C 1.403719 2.422333 2.811937 2.428421 1.392964 7 H 1.089056 2.157935 3.422739 3.891164 3.403772 8 H 2.154754 1.088890 2.164841 3.411880 3.883250 9 H 3.408881 3.884208 3.417425 2.163274 1.089840 10 H 2.161120 3.405712 3.900476 3.417653 2.159322 11 O 5.017734 4.247936 2.891847 2.424349 3.621471 12 S 5.234972 4.098778 2.829386 3.157536 4.548538 13 O 6.154429 5.013415 3.737070 3.977153 5.354642 14 C 4.307336 3.819813 2.534853 1.505721 2.506385 15 H 4.839798 4.595057 3.439967 2.201330 2.686194 16 H 4.821796 4.307582 3.033593 2.161736 3.066664 17 C 3.779324 2.493497 1.487958 2.530205 3.810498 18 H 4.192529 2.948383 2.134641 3.084513 4.292860 19 H 4.032784 2.656886 2.157392 3.400742 4.564432 6 7 8 9 10 6 C 0.000000 7 H 2.160146 0.000000 8 H 3.410084 2.487828 0.000000 9 H 2.155282 4.304329 4.973090 0.000000 10 H 1.088625 2.481123 4.305110 2.489335 0.000000 11 O 4.768732 6.075534 4.919044 3.925863 5.710662 12 S 5.421428 6.200173 4.417127 5.140609 6.476996 13 O 6.297877 7.123074 5.288543 5.854352 7.339257 14 C 3.794136 5.396184 4.696043 2.695790 4.664898 15 H 4.058230 5.904140 5.546154 2.453434 4.750708 16 H 4.318077 5.892864 5.131638 3.172403 5.153210 17 C 4.297212 4.649650 2.684185 4.688761 5.385125 18 H 4.738682 5.000810 3.018332 5.143506 5.795925 19 H 4.817402 4.728941 2.433000 5.516459 5.885198 11 12 13 14 15 11 O 0.000000 12 S 1.697413 0.000000 13 O 2.565325 1.469518 0.000000 14 C 1.420881 2.694792 3.275392 0.000000 15 H 1.965074 3.563491 4.164463 1.116225 0.000000 16 H 2.108689 3.010179 3.070240 1.115414 1.809173 17 C 2.753248 1.831066 2.619084 2.976512 4.025023 18 H 3.438599 2.422678 2.571029 3.459017 4.571196 19 H 3.547382 2.391016 3.274712 3.970244 4.953036 16 17 18 19 16 H 0.000000 17 C 3.268718 0.000000 18 H 3.391730 1.117364 0.000000 19 H 4.364201 1.116149 1.776814 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 -3.033662 -0.902935 -0.080218 2 6 0 -1.764805 -1.476255 -0.076595 3 6 0 -0.614241 -0.668572 0.044224 4 6 0 -0.761932 0.724044 0.130106 5 6 0 -2.046335 1.295528 0.138952 6 6 0 -3.177193 0.488254 0.039855 7 1 0 -3.920025 -1.529163 -0.171004 8 1 0 -1.654347 -2.556658 -0.155393 9 1 0 -2.154664 2.376844 0.221243 10 1 0 -4.172548 0.928957 0.052263 11 8 0 1.490696 1.195474 -0.632053 12 16 0 2.161972 -0.345581 -0.395938 13 8 0 3.027661 -0.286500 0.790053 14 6 0 0.436204 1.632106 0.214294 15 1 0 0.247310 2.653133 -0.195319 16 1 0 0.768356 1.735286 1.274094 17 6 0 0.714860 -1.330437 0.141399 18 1 0 0.888464 -1.653437 1.196877 19 1 0 0.741677 -2.267848 -0.463853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3885631 0.6839650 0.5627279 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 340.4969642760 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005486 -0.002142 0.000382 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776765897813E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930668 0.001763148 0.000135938 2 6 0.001313938 0.001158714 0.000060248 3 6 0.001541737 -0.000014175 0.000589627 4 6 -0.000572307 0.002676194 -0.000946154 5 6 0.000835125 -0.000417406 -0.000960021 6 6 0.000697479 -0.001762781 -0.000124642 7 1 0.000457263 -0.000171556 0.000030291 8 1 -0.000615837 -0.000065454 -0.000084701 9 1 -0.000121553 -0.000296107 -0.000107928 10 1 0.000202824 0.000430565 -0.000062814 11 8 0.006381954 -0.007126832 0.000553488 12 16 -0.003591300 0.007729324 0.002298252 13 8 -0.001752479 -0.002348127 -0.002665228 14 6 -0.004854580 0.002061578 0.003862249 15 1 -0.001101003 -0.002275618 0.001822211 16 1 0.003177883 -0.000194370 -0.004281698 17 6 0.001363967 -0.003547768 -0.001221393 18 1 -0.000885286 0.000073849 -0.001535569 19 1 -0.001547158 0.002326821 0.002637845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729324 RMS 0.002386943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620890 RMS 0.001297455 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= -2.50D-03 DEPred=-2.27D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 3.4558D+00 2.4013D+00 Trust test= 1.10D+00 RLast= 8.00D-01 DXMaxT set to 2.40D+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 --- 0.00466 0.01773 0.01869 0.01959 0.02019 Eigenvalues --- 0.02057 0.02125 0.02156 0.02206 0.02292 Eigenvalues --- 0.03735 0.04736 0.05376 0.07124 0.07949 Eigenvalues --- 0.07987 0.09726 0.11197 0.12454 0.13071 Eigenvalues --- 0.14748 0.15999 0.16003 0.16017 0.16136 Eigenvalues --- 0.17621 0.22002 0.22152 0.22757 0.24000 Eigenvalues --- 0.24763 0.33654 0.33683 0.33684 0.33752 Eigenvalues --- 0.36093 0.37148 0.37275 0.38030 0.39409 Eigenvalues --- 0.39829 0.40692 0.42027 0.44582 0.45081 Eigenvalues --- 0.47608 0.48482 0.52628 0.58122 0.66927 Eigenvalues --- 0.93771 RFO step: Lambda=-5.81272743D-04 EMin= 4.66294107D-03 Quartic linear search produced a step of 0.04633. Iteration 1 RMS(Cart)= 0.01593729 RMS(Int)= 0.00031880 Iteration 2 RMS(Cart)= 0.00028272 RMS(Int)= 0.00017336 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63121 -0.00035 0.00025 0.00081 0.00111 2.63232 R2 2.65264 -0.00185 0.00005 -0.00354 -0.00344 2.64921 R3 2.05802 -0.00009 -0.00004 -0.00033 -0.00037 2.05765 R4 2.66629 -0.00141 -0.00019 -0.00236 -0.00257 2.66372 R5 2.05770 -0.00024 -0.00001 -0.00041 -0.00042 2.05728 R6 2.65139 0.00011 0.00041 0.00314 0.00354 2.65493 R7 2.81183 -0.00207 0.00058 -0.00072 0.00003 2.81187 R8 2.65664 -0.00080 -0.00024 -0.00173 -0.00201 2.65463 R9 2.84540 -0.00238 0.00020 -0.00253 -0.00246 2.84294 R10 2.63232 -0.00032 0.00025 0.00082 0.00109 2.63341 R11 2.05950 -0.00020 -0.00002 -0.00037 -0.00038 2.05912 R12 2.05720 -0.00020 0.00001 -0.00046 -0.00045 2.05675 R13 3.20765 -0.00662 0.00357 -0.00308 0.00041 3.20805 R14 2.68508 0.00159 0.00012 0.00749 0.00742 2.69250 R15 2.77699 -0.00374 0.00066 -0.00111 -0.00045 2.77654 R16 3.46021 -0.00035 -0.00132 0.00122 0.00005 3.46026 R17 2.10936 -0.00185 0.00024 -0.00272 -0.00248 2.10688 R18 2.10783 -0.00334 0.00041 -0.00582 -0.00541 2.10241 R19 2.11151 -0.00170 0.00066 -0.00118 -0.00052 2.11099 R20 2.10922 -0.00374 0.00095 -0.00570 -0.00474 2.10447 A1 2.09560 0.00015 0.00006 0.00015 0.00024 2.09584 A2 2.10033 -0.00057 0.00009 -0.00234 -0.00227 2.09806 A3 2.08725 0.00042 -0.00015 0.00220 0.00204 2.08929 A4 2.10323 0.00020 -0.00022 0.00072 0.00045 2.10368 A5 2.09532 -0.00069 0.00016 -0.00328 -0.00310 2.09222 A6 2.08456 0.00049 0.00006 0.00260 0.00268 2.08724 A7 2.08012 -0.00013 0.00017 -0.00023 -0.00008 2.08004 A8 2.07072 -0.00080 0.00065 -0.00305 -0.00220 2.06852 A9 2.13120 0.00093 -0.00083 0.00356 0.00254 2.13375 A10 2.09444 -0.00033 0.00005 -0.00142 -0.00127 2.09317 A11 2.11560 -0.00045 -0.00131 -0.00205 -0.00387 2.11172 A12 2.07314 0.00078 0.00126 0.00347 0.00510 2.07824 A13 2.10096 0.00020 -0.00017 0.00131 0.00104 2.10200 A14 2.08819 0.00016 0.00004 0.00055 0.00064 2.08883 A15 2.09403 -0.00036 0.00013 -0.00186 -0.00168 2.09234 A16 2.09144 -0.00008 0.00012 -0.00026 -0.00013 2.09131 A17 2.08941 0.00048 -0.00017 0.00215 0.00198 2.09139 A18 2.10233 -0.00040 0.00005 -0.00190 -0.00185 2.10048 A19 2.08246 0.00116 -0.00410 0.00024 -0.00479 2.07767 A20 1.88466 0.00104 0.00057 0.00683 0.00757 1.89223 A21 1.78912 0.00040 -0.00130 -0.00422 -0.00606 1.78305 A22 1.82385 -0.00099 0.00165 0.00040 0.00206 1.82590 A23 1.95186 -0.00118 -0.00301 -0.01363 -0.01742 1.93444 A24 1.97846 -0.00203 0.00204 -0.00386 -0.00151 1.97695 A25 1.92396 0.00335 0.00010 0.01758 0.01772 1.94168 A26 1.76002 0.00265 -0.00001 0.01824 0.01860 1.77862 A27 1.95345 -0.00324 0.00262 -0.01787 -0.01496 1.93848 A28 1.89067 0.00018 -0.00172 -0.00142 -0.00318 1.88748 A29 2.03479 -0.00125 0.00010 -0.00374 -0.00375 2.03104 A30 1.90610 -0.00008 -0.00079 -0.00494 -0.00574 1.90036 A31 1.93867 0.00011 -0.00013 0.00141 0.00135 1.94002 A32 1.88588 0.00080 0.00075 0.00362 0.00437 1.89025 A33 1.84794 0.00087 0.00007 0.00568 0.00579 1.85373 A34 1.83975 -0.00035 0.00004 -0.00156 -0.00155 1.83820 D1 -0.00250 0.00001 -0.00008 0.00194 0.00186 -0.00064 D2 3.12629 0.00008 -0.00017 0.00524 0.00506 3.13135 D3 -3.13879 -0.00002 -0.00007 -0.00069 -0.00076 -3.13956 D4 -0.01000 0.00004 -0.00017 0.00261 0.00244 -0.00756 D5 0.01966 -0.00005 -0.00012 -0.00393 -0.00405 0.01561 D6 -3.12468 -0.00008 -0.00011 -0.00531 -0.00543 -3.13011 D7 -3.12719 -0.00002 -0.00012 -0.00133 -0.00145 -3.12864 D8 0.01165 -0.00004 -0.00011 -0.00271 -0.00283 0.00882 D9 -0.02525 0.00005 0.00032 0.00468 0.00501 -0.02025 D10 3.06622 0.00003 0.00008 0.01098 0.01106 3.07728 D11 3.12906 0.00000 0.00042 0.00144 0.00186 3.13092 D12 -0.06265 -0.00002 0.00018 0.00774 0.00791 -0.05474 D13 0.03592 -0.00009 -0.00036 -0.00933 -0.00970 0.02622 D14 -3.10588 0.00002 -0.00102 0.00237 0.00134 -3.10453 D15 -3.05374 -0.00002 -0.00016 -0.01565 -0.01585 -3.06959 D16 0.08765 0.00009 -0.00081 -0.00395 -0.00480 0.08284 D17 2.70953 -0.00006 -0.00275 -0.00823 -0.01096 2.69858 D18 -1.43081 0.00002 -0.00231 -0.01020 -0.01253 -1.44334 D19 0.59098 -0.00039 -0.00282 -0.01423 -0.01705 0.57394 D20 -0.48372 -0.00012 -0.00296 -0.00186 -0.00479 -0.48851 D21 1.65912 -0.00004 -0.00253 -0.00382 -0.00636 1.65276 D22 -2.60227 -0.00044 -0.00303 -0.00786 -0.01088 -2.61315 D23 -0.01916 0.00005 0.00018 0.00741 0.00760 -0.01155 D24 3.12530 0.00011 0.00032 0.00851 0.00885 3.13414 D25 3.12264 -0.00006 0.00080 -0.00401 -0.00323 3.11941 D26 -0.01609 0.00000 0.00094 -0.00290 -0.00199 -0.01808 D27 0.68989 -0.00060 0.00953 0.01232 0.02168 0.71158 D28 2.66539 0.00070 0.00895 0.02405 0.03285 2.69824 D29 -1.49519 0.00198 0.00823 0.03242 0.04079 -1.45440 D30 -2.45190 -0.00049 0.00890 0.02388 0.03263 -2.41927 D31 -0.47640 0.00081 0.00831 0.03560 0.04380 -0.43260 D32 1.64620 0.00208 0.00759 0.04398 0.05174 1.69794 D33 -0.00886 0.00002 0.00006 -0.00072 -0.00066 -0.00952 D34 3.13551 0.00005 0.00006 0.00067 0.00072 3.13623 D35 3.12987 -0.00004 -0.00008 -0.00182 -0.00190 3.12796 D36 -0.00895 -0.00001 -0.00008 -0.00043 -0.00052 -0.00948 D37 -1.31847 0.00156 0.00831 0.01907 0.02735 -1.29112 D38 0.60098 0.00100 0.00980 0.02014 0.02969 0.63067 D39 -1.04368 -0.00080 -0.01428 -0.02398 -0.03807 -1.08174 D40 3.13167 0.00059 -0.01527 -0.02375 -0.03884 3.09282 D41 1.12500 0.00026 -0.01433 -0.02472 -0.03894 1.08606 D42 0.15106 -0.00049 -0.00139 -0.00555 -0.00698 0.14408 D43 -2.00225 -0.00013 -0.00102 0.00078 -0.00021 -2.00246 D44 2.31679 -0.00049 -0.00143 -0.00172 -0.00316 2.31363 D45 2.11599 0.00045 -0.00065 0.00046 -0.00029 2.11571 D46 -0.03732 0.00081 -0.00028 0.00679 0.00648 -0.03083 D47 -2.00146 0.00044 -0.00069 0.00428 0.00353 -1.99792 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.084947 0.001800 NO RMS Displacement 0.015948 0.001200 NO Predicted change in Energy=-3.062003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.538386 -0.578171 -0.146387 2 6 0 -5.145491 -0.587654 -0.136576 3 6 0 -4.421816 0.618278 -0.042070 4 6 0 -5.122396 1.834606 0.017550 5 6 0 -6.527163 1.835211 0.014525 6 6 0 -7.233450 0.636303 -0.061178 7 1 0 -7.092156 -1.512982 -0.217670 8 1 0 -4.609220 -1.533379 -0.193274 9 1 0 -7.066430 2.780540 0.067935 10 1 0 -8.321830 0.638110 -0.058391 11 8 0 -3.269527 3.139930 -0.807792 12 16 0 -2.020071 2.022476 -0.539277 13 8 0 -1.243860 2.465433 0.626943 14 6 0 -4.390880 3.148108 0.071176 15 1 0 -4.988301 4.001540 -0.326035 16 1 0 -4.082153 3.395557 1.110995 17 6 0 -2.938110 0.551183 0.048430 18 1 0 -2.649025 0.358267 1.110078 19 1 0 -2.539096 -0.314645 -0.527176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392961 0.000000 3 C 2.433565 1.409578 0.000000 4 C 2.802391 2.427269 1.404928 0.000000 5 C 2.418766 2.793228 2.432410 1.404771 0.000000 6 C 1.401899 2.421431 2.811757 2.428720 1.393540 7 H 1.088859 2.156921 3.421085 3.891225 3.403458 8 H 2.153207 1.088667 2.165089 3.413373 3.881891 9 H 3.406714 3.882855 3.417816 2.162545 1.089637 10 H 2.160499 3.405546 3.900099 3.416687 2.158517 11 O 4.994714 4.226660 2.876253 2.412091 3.604260 12 S 5.228087 4.091845 2.826192 3.157494 4.544848 13 O 6.155775 5.012686 3.736169 3.976473 5.355887 14 C 4.306306 3.816873 2.532553 1.504420 2.508110 15 H 4.838263 4.595792 3.442093 2.198098 2.679004 16 H 4.837830 4.307330 3.026254 2.171243 3.100806 17 C 3.778277 2.490725 1.487977 2.533620 3.811978 18 H 4.193179 2.946397 2.130220 3.080707 4.292034 19 H 4.026011 2.649603 2.156457 3.404328 4.562894 6 7 8 9 10 6 C 0.000000 7 H 2.159602 0.000000 8 H 3.407572 2.483139 0.000000 9 H 2.154604 4.303088 4.971519 0.000000 10 H 1.088385 2.482875 4.303142 2.486361 0.000000 11 O 4.747449 6.050647 4.900227 3.913123 5.687396 12 S 5.415660 6.191036 4.412200 5.138979 6.469922 13 O 6.300350 7.123462 5.290453 5.857824 7.342101 14 C 3.795641 5.395006 4.694031 2.700683 4.665753 15 H 4.054093 5.903211 5.549473 2.442269 4.743070 16 H 4.349500 5.909249 5.125751 3.220579 5.190938 17 C 4.297581 4.646255 2.682616 4.691848 5.385481 18 H 4.739842 5.000590 3.019837 5.144603 5.798651 19 H 4.812319 4.718279 2.425328 5.516438 5.879415 11 12 13 14 15 11 O 0.000000 12 S 1.697629 0.000000 13 O 2.572302 1.469280 0.000000 14 C 1.424810 2.694519 3.267821 0.000000 15 H 1.982080 3.573871 4.157959 1.114914 0.000000 16 H 2.099392 2.976732 3.025780 1.112550 1.803711 17 C 2.746737 1.831092 2.620975 2.975748 4.030939 18 H 3.435243 2.426014 2.578382 3.449143 4.561586 19 H 3.542086 2.394090 3.276959 3.972127 4.966741 16 17 18 19 16 H 0.000000 17 C 3.244741 0.000000 18 H 3.358420 1.117086 0.000000 19 H 4.339382 1.113640 1.773554 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 -3.029435 -0.903951 -0.083316 2 6 0 -1.759399 -1.475934 -0.069644 3 6 0 -0.611367 -0.667754 0.055963 4 6 0 -0.761374 0.726443 0.142761 5 6 0 -2.045940 1.294965 0.135625 6 6 0 -3.175464 0.485788 0.029035 7 1 0 -3.912796 -1.533388 -0.178687 8 1 0 -1.650363 -2.556326 -0.147495 9 1 0 -2.157836 2.376275 0.210170 10 1 0 -4.170238 0.927383 0.028667 11 8 0 1.471036 1.188149 -0.645502 12 16 0 2.158946 -0.344362 -0.400271 13 8 0 3.033418 -0.277390 0.778540 14 6 0 0.437805 1.630665 0.230110 15 1 0 0.241177 2.660832 -0.148214 16 1 0 0.807266 1.710485 1.276482 17 6 0 0.717446 -1.330809 0.149182 18 1 0 0.890724 -1.646173 1.206727 19 1 0 0.739667 -2.271856 -0.445906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3914915 0.6851279 0.5639621 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 340.6332235206 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000519 -0.000535 -0.000484 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781377358678E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000630908 0.000952062 0.000021149 2 6 0.000861087 0.000720682 -0.000121989 3 6 0.001101966 0.000528450 0.000139478 4 6 -0.000412037 0.001283584 -0.000460791 5 6 0.000727078 -0.000106166 -0.000670556 6 6 0.000243607 -0.001029897 -0.000062786 7 1 0.000245766 -0.000251888 0.000059964 8 1 -0.000347008 -0.000101404 -0.000025537 9 1 -0.000132020 -0.000116372 0.000002731 10 1 0.000027349 0.000321320 -0.000017069 11 8 0.005476019 -0.005362078 0.000866636 12 16 -0.003978098 0.007307284 0.001322928 13 8 -0.002193605 -0.002178876 -0.002492598 14 6 -0.002322260 0.001246240 0.002443976 15 1 0.000080690 -0.002122420 0.000792088 16 1 0.001914862 -0.000553291 -0.002649055 17 6 0.000649551 -0.002549653 0.000374914 18 1 -0.000294507 0.000219173 -0.001359128 19 1 -0.001017530 0.001793251 0.001835644 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307284 RMS 0.001875880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007215824 RMS 0.001060822 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= -4.61D-04 DEPred=-3.06D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0384D+00 4.0633D-01 Trust test= 1.51D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+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 --- 0.00430 0.01761 0.01849 0.01938 0.02018 Eigenvalues --- 0.02043 0.02128 0.02155 0.02200 0.02289 Eigenvalues --- 0.03621 0.04735 0.05420 0.06966 0.07633 Eigenvalues --- 0.08046 0.10069 0.10602 0.11475 0.12720 Eigenvalues --- 0.13099 0.15833 0.16000 0.16004 0.16023 Eigenvalues --- 0.18329 0.21618 0.22003 0.22749 0.23770 Eigenvalues --- 0.24578 0.33654 0.33675 0.33684 0.33769 Eigenvalues --- 0.35399 0.36103 0.37178 0.37411 0.38599 Eigenvalues --- 0.39852 0.39979 0.41984 0.42571 0.45065 Eigenvalues --- 0.48369 0.48532 0.52794 0.56248 0.65102 Eigenvalues --- 0.87116 RFO step: Lambda=-3.05079054D-04 EMin= 4.29812889D-03 Quartic linear search produced a step of 1.19150. Iteration 1 RMS(Cart)= 0.02459261 RMS(Int)= 0.00062978 Iteration 2 RMS(Cart)= 0.00063360 RMS(Int)= 0.00017263 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00004 0.00132 0.00121 0.00256 2.63488 R2 2.64921 -0.00083 -0.00410 -0.00026 -0.00431 2.64490 R3 2.05765 0.00009 -0.00044 0.00083 0.00038 2.05803 R4 2.66372 -0.00071 -0.00306 -0.00028 -0.00336 2.66036 R5 2.05728 -0.00008 -0.00050 0.00026 -0.00024 2.05704 R6 2.65493 -0.00067 0.00421 -0.00100 0.00320 2.65813 R7 2.81187 -0.00157 0.00004 -0.00252 -0.00231 2.80956 R8 2.65463 -0.00052 -0.00239 -0.00086 -0.00329 2.65134 R9 2.84294 -0.00161 -0.00293 -0.00088 -0.00394 2.83900 R10 2.63341 -0.00001 0.00130 0.00097 0.00228 2.63569 R11 2.05912 -0.00004 -0.00046 0.00033 -0.00013 2.05899 R12 2.05675 -0.00003 -0.00054 0.00043 -0.00011 2.05664 R13 3.20805 -0.00722 0.00049 -0.01460 -0.01419 3.19386 R14 2.69250 0.00012 0.00885 -0.00013 0.00857 2.70107 R15 2.77654 -0.00379 -0.00054 -0.00209 -0.00262 2.77391 R16 3.46026 -0.00020 0.00006 0.00413 0.00433 3.46459 R17 2.10688 -0.00195 -0.00295 -0.00524 -0.00819 2.09870 R18 2.10241 -0.00207 -0.00645 -0.00200 -0.00845 2.09397 R19 2.11099 -0.00141 -0.00062 -0.00274 -0.00336 2.10763 R20 2.10447 -0.00271 -0.00565 -0.00551 -0.01116 2.09331 A1 2.09584 -0.00001 0.00029 -0.00026 0.00004 2.09588 A2 2.09806 -0.00034 -0.00271 -0.00149 -0.00420 2.09386 A3 2.08929 0.00035 0.00243 0.00174 0.00416 2.09345 A4 2.10368 0.00008 0.00053 0.00037 0.00085 2.10453 A5 2.09222 -0.00040 -0.00369 -0.00133 -0.00500 2.08722 A6 2.08724 0.00032 0.00319 0.00094 0.00416 2.09140 A7 2.08004 -0.00002 -0.00010 -0.00037 -0.00052 2.07952 A8 2.06852 -0.00009 -0.00263 0.00210 -0.00036 2.06816 A9 2.13375 0.00011 0.00303 -0.00169 0.00117 2.13492 A10 2.09317 0.00004 -0.00152 0.00059 -0.00088 2.09229 A11 2.11172 -0.00065 -0.00462 -0.00389 -0.00900 2.10272 A12 2.07824 0.00061 0.00607 0.00328 0.00964 2.08788 A13 2.10200 0.00008 0.00124 0.00034 0.00148 2.10349 A14 2.08883 0.00013 0.00076 0.00056 0.00137 2.09020 A15 2.09234 -0.00022 -0.00200 -0.00089 -0.00284 2.08950 A16 2.09131 -0.00017 -0.00015 -0.00060 -0.00076 2.09055 A17 2.09139 0.00041 0.00236 0.00202 0.00438 2.09577 A18 2.10048 -0.00024 -0.00221 -0.00141 -0.00362 2.09686 A19 2.07767 0.00005 -0.00570 -0.00607 -0.01260 2.06508 A20 1.89223 0.00052 0.00902 0.00108 0.01018 1.90241 A21 1.78305 0.00097 -0.00722 0.00289 -0.00486 1.77820 A22 1.82590 -0.00162 0.00245 -0.01596 -0.01341 1.81249 A23 1.93444 0.00015 -0.02076 0.00058 -0.02081 1.91364 A24 1.97695 -0.00130 -0.00180 -0.00111 -0.00263 1.97431 A25 1.94168 0.00160 0.02111 0.00368 0.02451 1.96619 A26 1.77862 0.00077 0.02216 -0.00468 0.01781 1.79643 A27 1.93848 -0.00196 -0.01783 -0.00710 -0.02458 1.91390 A28 1.88748 0.00057 -0.00379 0.00784 0.00397 1.89146 A29 2.03104 -0.00101 -0.00446 -0.00312 -0.00771 2.02334 A30 1.90036 0.00037 -0.00684 0.00594 -0.00088 1.89948 A31 1.94002 0.00014 0.00161 0.00128 0.00296 1.94297 A32 1.89025 0.00030 0.00521 -0.00449 0.00072 1.89097 A33 1.85373 0.00054 0.00690 0.00068 0.00762 1.86135 A34 1.83820 -0.00028 -0.00184 -0.00035 -0.00222 1.83598 D1 -0.00064 0.00001 0.00222 0.00158 0.00381 0.00317 D2 3.13135 -0.00002 0.00603 -0.00136 0.00467 3.13602 D3 -3.13956 0.00004 -0.00091 0.00440 0.00350 -3.13606 D4 -0.00756 0.00001 0.00290 0.00147 0.00436 -0.00320 D5 0.01561 -0.00001 -0.00483 -0.00140 -0.00623 0.00938 D6 -3.13011 -0.00001 -0.00647 -0.00046 -0.00695 -3.13707 D7 -3.12864 -0.00004 -0.00173 -0.00422 -0.00593 -3.13458 D8 0.00882 -0.00004 -0.00337 -0.00327 -0.00666 0.00216 D9 -0.02025 -0.00001 0.00596 0.00071 0.00667 -0.01358 D10 3.07728 -0.00008 0.01318 0.00147 0.01463 3.09191 D11 3.13092 0.00002 0.00221 0.00364 0.00585 3.13677 D12 -0.05474 -0.00005 0.00943 0.00440 0.01382 -0.04092 D13 0.02622 0.00000 -0.01156 -0.00316 -0.01471 0.01151 D14 -3.10453 0.00002 0.00160 -0.00106 0.00043 -3.10410 D15 -3.06959 0.00009 -0.01888 -0.00405 -0.02295 -3.09254 D16 0.08284 0.00011 -0.00572 -0.00195 -0.00781 0.07504 D17 2.69858 -0.00007 -0.01305 -0.00620 -0.01926 2.67931 D18 -1.44334 -0.00010 -0.01493 -0.00962 -0.02455 -1.46789 D19 0.57394 -0.00015 -0.02031 -0.00579 -0.02610 0.54784 D20 -0.48851 -0.00015 -0.00570 -0.00537 -0.01108 -0.49959 D21 1.65276 -0.00019 -0.00758 -0.00880 -0.01637 1.63639 D22 -2.61315 -0.00023 -0.01296 -0.00497 -0.01792 -2.63107 D23 -0.01155 -0.00001 0.00906 0.00337 0.01245 0.00089 D24 3.13414 0.00000 0.01054 -0.00015 0.01042 -3.13862 D25 3.11941 -0.00004 -0.00385 0.00126 -0.00268 3.11672 D26 -0.01808 -0.00002 -0.00237 -0.00225 -0.00471 -0.02279 D27 0.71158 0.00004 0.02583 0.01191 0.03745 0.74902 D28 2.69824 0.00031 0.03914 0.00578 0.04478 2.74303 D29 -1.45440 0.00131 0.04860 0.01801 0.06688 -1.38752 D30 -2.41927 0.00007 0.03888 0.01401 0.05262 -2.36665 D31 -0.43260 0.00033 0.05219 0.00788 0.05995 -0.37265 D32 1.69794 0.00133 0.06164 0.02011 0.08205 1.77999 D33 -0.00952 0.00001 -0.00079 -0.00108 -0.00190 -0.01142 D34 3.13623 0.00001 0.00086 -0.00204 -0.00120 3.13503 D35 3.12796 0.00000 -0.00227 0.00244 0.00013 3.12810 D36 -0.00948 0.00000 -0.00062 0.00149 0.00084 -0.00864 D37 -1.29112 0.00135 0.03258 0.01695 0.04960 -1.24152 D38 0.63067 0.00016 0.03538 0.00085 0.03611 0.66678 D39 -1.08174 -0.00064 -0.04536 -0.01060 -0.05601 -1.13776 D40 3.09282 0.00038 -0.04628 -0.00692 -0.05302 3.03980 D41 1.08606 0.00013 -0.04640 -0.01054 -0.05646 1.02959 D42 0.14408 -0.00008 -0.00832 0.00470 -0.00363 0.14045 D43 -2.00246 -0.00009 -0.00025 0.00267 0.00244 -2.00002 D44 2.31363 -0.00016 -0.00376 0.00478 0.00098 2.31461 D45 2.11571 0.00030 -0.00034 0.00146 0.00110 2.11680 D46 -0.03083 0.00029 0.00772 -0.00057 0.00716 -0.02367 D47 -1.99792 0.00022 0.00421 0.00154 0.00571 -1.99222 Item Value Threshold Converged? Maximum Force 0.007216 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.138130 0.001800 NO RMS Displacement 0.024618 0.001200 NO Predicted change in Energy=-3.456763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.538212 -0.577064 -0.150825 2 6 0 -5.144081 -0.584466 -0.129185 3 6 0 -4.422905 0.620487 -0.029727 4 6 0 -5.126466 1.836987 0.031176 5 6 0 -6.529275 1.835105 0.006379 6 6 0 -7.234621 0.634769 -0.077266 7 1 0 -7.086174 -1.515471 -0.222826 8 1 0 -4.610732 -1.531942 -0.181589 9 1 0 -7.072230 2.778705 0.050854 10 1 0 -8.322861 0.640133 -0.089912 11 8 0 -3.296337 3.119215 -0.835004 12 16 0 -2.036269 2.026802 -0.560480 13 8 0 -1.260915 2.474128 0.602891 14 6 0 -4.386446 3.143133 0.089177 15 1 0 -4.992795 4.003931 -0.264037 16 1 0 -4.009058 3.375125 1.104852 17 6 0 -2.939974 0.554777 0.054139 18 1 0 -2.646786 0.380993 1.116095 19 1 0 -2.543223 -0.316637 -0.502908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394318 0.000000 3 C 2.433786 1.407800 0.000000 4 C 2.802462 2.426822 1.406620 0.000000 5 C 2.417302 2.791320 2.431747 1.403030 0.000000 6 C 1.399620 2.420659 2.812154 2.429281 1.394745 7 H 1.089062 2.155752 3.419445 3.891523 3.404266 8 H 2.151260 1.088539 2.165939 3.414811 3.879838 9 H 3.403973 3.880862 3.418087 2.161762 1.089568 10 H 2.161076 3.406733 3.900470 3.415269 2.157355 11 O 4.963902 4.198761 2.856793 2.396612 3.578932 12 S 5.216840 4.082062 2.820541 3.152048 4.532680 13 O 6.142289 4.996990 3.719459 3.959203 5.340393 14 C 4.304365 3.810077 2.525709 1.502335 2.511874 15 H 4.835974 4.592871 3.439094 2.191042 2.671648 16 H 4.857276 4.299940 3.007751 2.183403 3.151158 17 C 3.777617 2.487885 1.486753 2.534825 3.811115 18 H 4.203112 2.952848 2.127173 3.073399 4.291810 19 H 4.018920 2.641186 2.152976 3.405361 4.558286 6 7 8 9 10 6 C 0.000000 7 H 2.160268 0.000000 8 H 3.404455 2.475841 0.000000 9 H 2.153891 4.302911 4.969374 0.000000 10 H 1.088327 2.488712 4.301885 2.481408 0.000000 11 O 4.717702 6.018134 4.877278 3.893335 5.653932 12 S 5.403158 6.177641 4.408636 5.128351 6.454884 13 O 6.287370 7.108611 5.280651 5.845416 7.329024 14 C 3.798907 5.393373 4.688277 2.710666 4.668238 15 H 4.051163 5.903197 5.549654 2.434006 4.736539 16 H 4.394452 5.928684 5.108448 3.293880 5.245621 17 C 4.297401 4.642587 2.683542 4.692696 5.385490 18 H 4.747288 5.009735 3.033213 5.144736 5.808565 19 H 4.805784 4.706809 2.419670 5.513591 5.872834 11 12 13 14 15 11 O 0.000000 12 S 1.690119 0.000000 13 O 2.574223 1.467892 0.000000 14 C 1.429342 2.681713 3.237347 0.000000 15 H 1.996671 3.569029 4.125383 1.110582 0.000000 16 H 2.082428 2.912594 2.935311 1.108079 1.799164 17 C 2.737501 1.833384 2.608501 2.965315 4.026409 18 H 3.424407 2.427411 2.562271 3.422046 4.531468 19 H 3.533064 2.398337 3.264273 3.964598 4.972400 16 17 18 19 16 H 0.000000 17 C 3.193947 0.000000 18 H 3.289489 1.115307 0.000000 19 H 4.285168 1.107734 1.765951 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 -3.024083 -0.901292 -0.089130 2 6 0 -1.753113 -1.473994 -0.061339 3 6 0 -0.606939 -0.667595 0.072475 4 6 0 -0.757782 0.728073 0.161556 5 6 0 -2.040402 1.295879 0.130330 6 6 0 -3.170466 0.486936 0.012514 7 1 0 -3.904286 -1.534976 -0.187827 8 1 0 -1.648920 -2.554976 -0.135754 9 1 0 -2.154829 2.377389 0.196675 10 1 0 -4.162799 0.933508 -0.004946 11 8 0 1.447470 1.176288 -0.662891 12 16 0 2.152374 -0.339008 -0.410922 13 8 0 3.025385 -0.270036 0.767129 14 6 0 0.447243 1.620198 0.256625 15 1 0 0.247125 2.660407 -0.077008 16 1 0 0.871369 1.657029 1.279659 17 6 0 0.720651 -1.330949 0.161370 18 1 0 0.902650 -1.631766 1.219811 19 1 0 0.738205 -2.276047 -0.416173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3991587 0.6883511 0.5673549 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 341.0668778383 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000596 -0.000056 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785450106791E-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 0.000082213 -0.000104208 0.000034832 2 6 -0.000129326 -0.000041887 -0.000183365 3 6 0.000121687 0.000161833 -0.000256442 4 6 -0.000174393 -0.000186817 0.000117082 5 6 0.000147569 0.000262384 -0.000066062 6 6 -0.000119758 0.000080656 -0.000025222 7 1 -0.000000893 -0.000043823 -0.000021527 8 1 0.000030641 -0.000013917 -0.000038471 9 1 -0.000053459 0.000064658 0.000047866 10 1 -0.000018334 0.000032017 0.000003389 11 8 0.003811588 -0.002395084 0.000040968 12 16 -0.002931280 0.003959650 0.000126831 13 8 -0.000988135 -0.000636662 -0.001357521 14 6 -0.000177249 0.000476630 0.000539772 15 1 0.000268993 -0.000610561 -0.000306569 16 1 0.000024574 -0.000669695 0.000285727 17 6 -0.000216875 -0.000582686 0.001218463 18 1 0.000245589 0.000258499 -0.000397088 19 1 0.000076845 -0.000010987 0.000237336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959650 RMS 0.000955183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714603 RMS 0.000557058 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 DE= -4.07D-04 DEPred=-3.46D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.0384D+00 6.1265D-01 Trust test= 1.18D+00 RLast= 2.04D-01 DXMaxT set to 2.40D+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 --- 0.00456 0.01773 0.01847 0.01934 0.02016 Eigenvalues --- 0.02040 0.02126 0.02154 0.02199 0.02289 Eigenvalues --- 0.03491 0.04717 0.05420 0.07099 0.07505 Eigenvalues --- 0.08050 0.09888 0.10890 0.11751 0.12645 Eigenvalues --- 0.13036 0.15777 0.16000 0.16005 0.16024 Eigenvalues --- 0.18151 0.21329 0.22003 0.22743 0.23637 Eigenvalues --- 0.24628 0.33524 0.33655 0.33684 0.33727 Eigenvalues --- 0.33806 0.36284 0.37207 0.37400 0.38676 Eigenvalues --- 0.39805 0.39954 0.42080 0.42277 0.45141 Eigenvalues --- 0.48460 0.49541 0.52476 0.56184 0.64725 Eigenvalues --- 0.85079 RFO step: Lambda=-7.47076083D-05 EMin= 4.56084616D-03 Quartic linear search produced a step of 0.20170. Iteration 1 RMS(Cart)= 0.00556633 RMS(Int)= 0.00003146 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00002509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 0.00008 0.00052 0.00006 0.00058 2.63546 R2 2.64490 0.00027 -0.00087 0.00035 -0.00051 2.64439 R3 2.05803 0.00004 0.00008 0.00002 0.00010 2.05813 R4 2.66036 0.00010 -0.00068 0.00011 -0.00057 2.65979 R5 2.05704 0.00003 -0.00005 0.00009 0.00004 2.05708 R6 2.65813 -0.00036 0.00064 0.00006 0.00070 2.65883 R7 2.80956 -0.00006 -0.00047 0.00000 -0.00044 2.80912 R8 2.65134 -0.00012 -0.00066 -0.00017 -0.00084 2.65050 R9 2.83900 -0.00023 -0.00079 -0.00064 -0.00145 2.83755 R10 2.63569 0.00008 0.00046 0.00007 0.00054 2.63622 R11 2.05899 0.00008 -0.00003 0.00024 0.00021 2.05920 R12 2.05664 0.00002 -0.00002 -0.00001 -0.00003 2.05661 R13 3.19386 -0.00471 -0.00286 -0.01056 -0.01343 3.18043 R14 2.70107 0.00045 0.00173 0.00254 0.00425 2.70531 R15 2.77391 -0.00179 -0.00053 -0.00093 -0.00146 2.77245 R16 3.46459 0.00050 0.00087 0.00189 0.00279 3.46738 R17 2.09870 -0.00052 -0.00165 -0.00070 -0.00235 2.09635 R18 2.09397 0.00013 -0.00170 0.00042 -0.00128 2.09269 R19 2.10763 -0.00035 -0.00068 -0.00057 -0.00125 2.10637 R20 2.09331 -0.00008 -0.00225 -0.00029 -0.00254 2.09078 A1 2.09588 0.00001 0.00001 0.00015 0.00016 2.09604 A2 2.09386 -0.00003 -0.00085 -0.00025 -0.00110 2.09276 A3 2.09345 0.00002 0.00084 0.00010 0.00094 2.09438 A4 2.10453 -0.00009 0.00017 -0.00004 0.00012 2.10465 A5 2.08722 0.00006 -0.00101 0.00017 -0.00083 2.08639 A6 2.09140 0.00002 0.00084 -0.00012 0.00072 2.09212 A7 2.07952 -0.00003 -0.00011 -0.00038 -0.00049 2.07902 A8 2.06816 0.00052 -0.00007 0.00111 0.00107 2.06923 A9 2.13492 -0.00050 0.00024 -0.00068 -0.00048 2.13444 A10 2.09229 0.00030 -0.00018 0.00068 0.00051 2.09279 A11 2.10272 -0.00026 -0.00182 0.00052 -0.00137 2.10135 A12 2.08788 -0.00004 0.00195 -0.00118 0.00081 2.08870 A13 2.10349 -0.00016 0.00030 -0.00040 -0.00011 2.10337 A14 2.09020 0.00009 0.00028 0.00035 0.00063 2.09083 A15 2.08950 0.00007 -0.00057 0.00004 -0.00052 2.08898 A16 2.09055 -0.00004 -0.00015 -0.00002 -0.00017 2.09038 A17 2.09577 0.00005 0.00088 0.00024 0.00113 2.09689 A18 2.09686 -0.00001 -0.00073 -0.00023 -0.00096 2.09590 A19 2.06508 -0.00040 -0.00254 0.00193 -0.00072 2.06436 A20 1.90241 -0.00021 0.00205 -0.00060 0.00147 1.90387 A21 1.77820 0.00096 -0.00098 0.00316 0.00211 1.78030 A22 1.81249 -0.00051 -0.00271 -0.00225 -0.00494 1.80755 A23 1.91364 0.00046 -0.00420 0.00113 -0.00317 1.91047 A24 1.97431 -0.00028 -0.00053 -0.00120 -0.00170 1.97261 A25 1.96619 -0.00052 0.00494 -0.00264 0.00226 1.96845 A26 1.79643 -0.00040 0.00359 -0.00218 0.00146 1.79789 A27 1.91390 0.00023 -0.00496 0.00115 -0.00376 1.91015 A28 1.89146 0.00055 0.00080 0.00389 0.00468 1.89613 A29 2.02334 -0.00052 -0.00155 -0.00214 -0.00371 2.01963 A30 1.89948 0.00053 -0.00018 0.00351 0.00333 1.90281 A31 1.94297 0.00012 0.00060 0.00036 0.00096 1.94394 A32 1.89097 -0.00009 0.00015 -0.00171 -0.00156 1.88941 A33 1.86135 0.00011 0.00154 0.00016 0.00171 1.86307 A34 1.83598 -0.00014 -0.00045 -0.00014 -0.00060 1.83538 D1 0.00317 -0.00001 0.00077 -0.00012 0.00065 0.00382 D2 3.13602 0.00001 0.00094 0.00101 0.00195 3.13798 D3 -3.13606 -0.00001 0.00071 -0.00090 -0.00019 -3.13625 D4 -0.00320 0.00000 0.00088 0.00023 0.00111 -0.00209 D5 0.00938 0.00000 -0.00126 0.00017 -0.00108 0.00830 D6 -3.13707 0.00001 -0.00140 -0.00024 -0.00164 -3.13871 D7 -3.13458 0.00001 -0.00120 0.00095 -0.00024 -3.13482 D8 0.00216 0.00002 -0.00134 0.00054 -0.00080 0.00136 D9 -0.01358 -0.00001 0.00134 -0.00089 0.00045 -0.01313 D10 3.09191 -0.00002 0.00295 0.00064 0.00359 3.09550 D11 3.13677 -0.00003 0.00118 -0.00203 -0.00085 3.13592 D12 -0.04092 -0.00003 0.00279 -0.00050 0.00229 -0.03864 D13 0.01151 0.00003 -0.00297 0.00185 -0.00111 0.01040 D14 -3.10410 0.00000 0.00009 0.00105 0.00112 -3.10298 D15 -3.09254 0.00002 -0.00463 0.00022 -0.00440 -3.09694 D16 0.07504 -0.00002 -0.00157 -0.00059 -0.00217 0.07287 D17 2.67931 -0.00019 -0.00389 -0.00382 -0.00770 2.67161 D18 -1.46789 -0.00026 -0.00495 -0.00481 -0.00977 -1.47766 D19 0.54784 -0.00004 -0.00526 -0.00270 -0.00796 0.53988 D20 -0.49959 -0.00018 -0.00224 -0.00223 -0.00446 -0.50405 D21 1.63639 -0.00025 -0.00330 -0.00322 -0.00653 1.62986 D22 -2.63107 -0.00003 -0.00361 -0.00111 -0.00472 -2.63578 D23 0.00089 -0.00003 0.00251 -0.00182 0.00069 0.00158 D24 -3.13862 -0.00004 0.00210 -0.00116 0.00095 -3.13768 D25 3.11672 0.00000 -0.00054 -0.00100 -0.00156 3.11517 D26 -0.02279 -0.00001 -0.00095 -0.00034 -0.00130 -0.02409 D27 0.74902 0.00032 0.00755 -0.00090 0.00661 0.75563 D28 2.74303 -0.00005 0.00903 -0.00357 0.00544 2.74846 D29 -1.38752 0.00005 0.01349 -0.00138 0.01216 -1.37536 D30 -2.36665 0.00028 0.01061 -0.00174 0.00884 -2.35781 D31 -0.37265 -0.00009 0.01209 -0.00441 0.00767 -0.36498 D32 1.77999 0.00001 0.01655 -0.00221 0.01439 1.79438 D33 -0.01142 0.00001 -0.00038 0.00080 0.00041 -0.01101 D34 3.13503 0.00001 -0.00024 0.00121 0.00097 3.13600 D35 3.12810 0.00002 0.00003 0.00014 0.00016 3.12826 D36 -0.00864 0.00001 0.00017 0.00055 0.00071 -0.00792 D37 -1.24152 -0.00011 0.01000 -0.00596 0.00405 -1.23747 D38 0.66678 -0.00033 0.00728 -0.00727 -0.00002 0.66676 D39 -1.13776 -0.00027 -0.01130 0.00530 -0.00601 -1.14377 D40 3.03980 0.00006 -0.01069 0.00735 -0.00332 3.03648 D41 1.02959 -0.00046 -0.01139 0.00351 -0.00781 1.02178 D42 0.14045 0.00024 -0.00073 0.00544 0.00471 0.14516 D43 -2.00002 -0.00002 0.00049 0.00367 0.00416 -1.99586 D44 2.31461 0.00012 0.00020 0.00455 0.00474 2.31936 D45 2.11680 0.00018 0.00022 0.00517 0.00539 2.12219 D46 -0.02367 -0.00008 0.00145 0.00340 0.00485 -0.01882 D47 -1.99222 0.00007 0.00115 0.00428 0.00543 -1.98679 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.020998 0.001800 NO RMS Displacement 0.005568 0.001200 NO Predicted change in Energy=-4.950386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.538618 -0.576513 -0.152580 2 6 0 -5.144239 -0.584326 -0.127491 3 6 0 -4.422981 0.620021 -0.025558 4 6 0 -5.127004 1.836707 0.034863 5 6 0 -6.529286 1.835467 0.005803 6 6 0 -7.234915 0.635182 -0.080838 7 1 0 -7.085653 -1.515356 -0.226699 8 1 0 -4.611789 -1.532303 -0.180412 9 1 0 -7.072604 2.779047 0.049007 10 1 0 -8.323075 0.642015 -0.097645 11 8 0 -3.299539 3.115347 -0.838073 12 16 0 -2.042946 2.028823 -0.567954 13 8 0 -1.263844 2.475297 0.592261 14 6 0 -4.385859 3.141280 0.093959 15 1 0 -4.993406 4.001584 -0.254462 16 1 0 -3.997947 3.368668 1.105965 17 6 0 -2.940177 0.555490 0.057322 18 1 0 -2.642483 0.389767 1.118618 19 1 0 -2.542998 -0.317485 -0.494282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394626 0.000000 3 C 2.433874 1.407500 0.000000 4 C 2.802039 2.426533 1.406991 0.000000 5 C 2.417193 2.791330 2.432039 1.402584 0.000000 6 C 1.399350 2.420806 2.812518 2.429062 1.395029 7 H 1.089113 2.155399 3.419081 3.891150 3.404647 8 H 2.151041 1.088561 2.166131 3.414970 3.879865 9 H 3.403757 3.880982 3.418692 2.161843 1.089680 10 H 2.161507 3.407315 3.900821 3.414633 2.157014 11 O 4.958968 4.194691 2.854638 2.395113 3.575121 12 S 5.212617 4.079287 2.818419 3.148287 4.527011 13 O 6.139346 4.993677 3.715360 3.955059 5.336497 14 C 4.303154 3.808455 2.524364 1.501565 2.511414 15 H 4.832912 4.590147 3.436969 2.188207 2.668095 16 H 4.858333 4.296692 3.002676 2.183788 3.157331 17 C 3.778129 2.488218 1.486520 2.534607 3.810866 18 H 4.210642 2.959802 2.128927 3.072622 4.293675 19 H 4.018561 2.640492 2.152430 3.405529 4.558046 6 7 8 9 10 6 C 0.000000 7 H 2.160641 0.000000 8 H 3.404218 2.474356 0.000000 9 H 2.153918 4.303264 4.969505 0.000000 10 H 1.088311 2.490405 4.302110 2.480341 0.000000 11 O 4.712941 6.012641 4.873928 3.890505 5.648143 12 S 5.397783 6.173051 4.408034 5.122591 6.448600 13 O 6.284328 7.105594 5.278884 5.842010 7.325956 14 C 3.798448 5.392214 4.687079 2.711426 4.667409 15 H 4.048108 5.900416 5.547524 2.430999 4.732652 16 H 4.399820 5.929892 5.104026 3.304290 5.252623 17 C 4.297699 4.642633 2.685085 4.692678 5.385822 18 H 4.752826 5.018080 3.043024 5.145745 5.814813 19 H 4.805476 4.705551 2.419544 5.513710 5.872584 11 12 13 14 15 11 O 0.000000 12 S 1.683011 0.000000 13 O 2.568963 1.467119 0.000000 14 C 1.431589 2.676739 3.230916 0.000000 15 H 1.998800 3.563043 4.117781 1.109339 0.000000 16 H 2.081161 2.901589 2.921869 1.107402 1.800635 17 C 2.735643 1.834858 2.604211 2.962710 4.023496 18 H 3.418940 2.427030 2.554826 3.414691 4.522987 19 H 3.531980 2.400133 3.258288 3.962981 4.971556 16 17 18 19 16 H 0.000000 17 C 3.183158 0.000000 18 H 3.272811 1.114645 0.000000 19 H 4.273803 1.106392 1.763958 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 -3.023118 -0.899824 -0.091906 2 6 0 -1.752472 -1.473742 -0.059376 3 6 0 -0.606211 -0.668568 0.077864 4 6 0 -0.756741 0.727562 0.166107 5 6 0 -2.038222 1.296504 0.129328 6 6 0 -3.168792 0.488364 0.007566 7 1 0 -3.902858 -1.533789 -0.193467 8 1 0 -1.649795 -2.554873 -0.134060 9 1 0 -2.152462 2.378240 0.194125 10 1 0 -4.160137 0.936856 -0.015030 11 8 0 1.445747 1.172436 -0.663169 12 16 0 2.148894 -0.336307 -0.414563 13 8 0 3.023946 -0.269844 0.761151 14 6 0 0.449036 1.617148 0.263246 15 1 0 0.248415 2.657343 -0.065966 16 1 0 0.880013 1.645513 1.282948 17 6 0 0.721322 -1.331458 0.167172 18 1 0 0.909553 -1.626659 1.225406 19 1 0 0.738601 -2.278372 -0.404806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4025999 0.6892690 0.5682451 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 341.1936340149 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000125 0.000091 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786151660510E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.000202766 -0.000199447 0.000001279 2 6 -0.000283041 -0.000137063 -0.000228336 3 6 0.000014761 0.000016270 -0.000274351 4 6 -0.000026522 -0.000594148 0.000210549 5 6 -0.000141043 0.000177776 -0.000043142 6 6 -0.000105055 0.000228076 -0.000002355 7 1 -0.000070633 0.000016271 -0.000007620 8 1 0.000088878 0.000022846 0.000016179 9 1 0.000001263 0.000038134 0.000051555 10 1 -0.000020161 -0.000064606 0.000029367 11 8 0.001516302 -0.000927240 0.000049673 12 16 -0.001395909 0.001948831 -0.000187473 13 8 -0.000212475 -0.000167408 -0.000621003 14 6 0.000466081 0.000331931 -0.000116475 15 1 0.000249456 -0.000031923 -0.000346439 16 1 -0.000173690 -0.000462662 0.000621036 17 6 -0.000551081 -0.000004063 0.001041776 18 1 0.000139530 0.000215585 -0.000119235 19 1 0.000300573 -0.000407160 -0.000074982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948831 RMS 0.000479997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224859 RMS 0.000301483 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -7.02D-05 DEPred=-4.95D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 4.0384D+00 1.1839D-01 Trust test= 1.42D+00 RLast= 3.95D-02 DXMaxT set to 2.40D+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 Eigenvalues --- 0.00437 0.01760 0.01857 0.01937 0.02014 Eigenvalues --- 0.02046 0.02132 0.02153 0.02202 0.02288 Eigenvalues --- 0.02848 0.04658 0.05428 0.07354 0.07511 Eigenvalues --- 0.08022 0.09828 0.11130 0.12416 0.12983 Eigenvalues --- 0.13717 0.15857 0.16000 0.16007 0.16025 Eigenvalues --- 0.18124 0.20849 0.22002 0.22728 0.23523 Eigenvalues --- 0.24678 0.28439 0.33655 0.33682 0.33684 Eigenvalues --- 0.33771 0.36307 0.37218 0.37372 0.37884 Eigenvalues --- 0.39674 0.39864 0.40995 0.42183 0.45044 Eigenvalues --- 0.46766 0.48470 0.51868 0.56350 0.65509 Eigenvalues --- 0.82541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.01572923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73278 -0.73278 Iteration 1 RMS(Cart)= 0.00718464 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 0.00002 0.00043 -0.00009 0.00034 2.63580 R2 2.64439 0.00027 -0.00037 0.00041 0.00004 2.64443 R3 2.05813 0.00002 0.00007 -0.00001 0.00006 2.05819 R4 2.65979 0.00018 -0.00042 0.00008 -0.00033 2.65945 R5 2.05708 0.00002 0.00003 0.00000 0.00003 2.05711 R6 2.65883 -0.00026 0.00051 -0.00047 0.00003 2.65886 R7 2.80912 0.00006 -0.00032 0.00004 -0.00029 2.80883 R8 2.65050 0.00012 -0.00062 0.00028 -0.00034 2.65016 R9 2.83755 0.00034 -0.00107 0.00103 -0.00004 2.83751 R10 2.63622 0.00005 0.00039 0.00003 0.00042 2.63664 R11 2.05920 0.00003 0.00016 -0.00003 0.00012 2.05932 R12 2.05661 0.00002 -0.00002 0.00002 -0.00001 2.05660 R13 3.18043 -0.00222 -0.00984 -0.00178 -0.01162 3.16881 R14 2.70531 0.00001 0.00311 -0.00024 0.00287 2.70818 R15 2.77245 -0.00065 -0.00107 0.00020 -0.00088 2.77158 R16 3.46738 0.00060 0.00204 0.00058 0.00262 3.47000 R17 2.09635 -0.00005 -0.00172 0.00052 -0.00120 2.09515 R18 2.09269 0.00041 -0.00094 0.00134 0.00040 2.09309 R19 2.10637 -0.00011 -0.00092 0.00002 -0.00089 2.10548 R20 2.09078 0.00047 -0.00186 0.00189 0.00003 2.09081 A1 2.09604 0.00001 0.00012 0.00022 0.00035 2.09639 A2 2.09276 0.00007 -0.00081 0.00057 -0.00024 2.09252 A3 2.09438 -0.00008 0.00069 -0.00079 -0.00011 2.09427 A4 2.10465 -0.00006 0.00009 -0.00036 -0.00028 2.10438 A5 2.08639 0.00012 -0.00061 0.00094 0.00033 2.08671 A6 2.09212 -0.00006 0.00053 -0.00059 -0.00006 2.09206 A7 2.07902 0.00000 -0.00036 0.00003 -0.00032 2.07870 A8 2.06923 0.00039 0.00078 0.00186 0.00266 2.07189 A9 2.13444 -0.00039 -0.00035 -0.00190 -0.00228 2.13216 A10 2.09279 0.00018 0.00037 0.00064 0.00102 2.09381 A11 2.10135 -0.00013 -0.00101 -0.00165 -0.00268 2.09867 A12 2.08870 -0.00005 0.00060 0.00104 0.00165 2.09035 A13 2.10337 -0.00013 -0.00008 -0.00074 -0.00083 2.10255 A14 2.09083 0.00004 0.00046 0.00019 0.00065 2.09148 A15 2.08898 0.00009 -0.00038 0.00055 0.00017 2.08915 A16 2.09038 -0.00001 -0.00013 0.00017 0.00005 2.09042 A17 2.09689 -0.00006 0.00083 -0.00075 0.00007 2.09697 A18 2.09590 0.00007 -0.00070 0.00058 -0.00012 2.09578 A19 2.06436 -0.00024 -0.00053 -0.00205 -0.00260 2.06175 A20 1.90387 -0.00018 0.00107 0.00108 0.00216 1.90603 A21 1.78030 0.00042 0.00155 -0.00088 0.00065 1.78095 A22 1.80755 -0.00003 -0.00362 0.00026 -0.00337 1.80418 A23 1.91047 0.00031 -0.00232 -0.00132 -0.00368 1.90679 A24 1.97261 0.00007 -0.00124 0.00285 0.00161 1.97422 A25 1.96845 -0.00061 0.00166 -0.00397 -0.00231 1.96614 A26 1.79789 -0.00049 0.00107 -0.00293 -0.00185 1.79604 A27 1.91015 0.00044 -0.00275 0.00448 0.00173 1.91187 A28 1.89613 0.00031 0.00343 0.00118 0.00460 1.90073 A29 2.01963 -0.00015 -0.00272 -0.00002 -0.00276 2.01686 A30 1.90281 0.00031 0.00244 0.00191 0.00435 1.90716 A31 1.94394 0.00002 0.00071 -0.00055 0.00016 1.94410 A32 1.88941 -0.00010 -0.00114 -0.00030 -0.00143 1.88798 A33 1.86307 -0.00002 0.00125 -0.00103 0.00024 1.86330 A34 1.83538 -0.00006 -0.00044 -0.00005 -0.00050 1.83489 D1 0.00382 0.00000 0.00048 0.00020 0.00068 0.00450 D2 3.13798 -0.00002 0.00143 -0.00173 -0.00030 3.13767 D3 -3.13625 0.00001 -0.00014 0.00112 0.00098 -3.13527 D4 -0.00209 -0.00001 0.00081 -0.00082 -0.00001 -0.00210 D5 0.00830 0.00002 -0.00079 0.00099 0.00019 0.00849 D6 -3.13871 0.00003 -0.00120 0.00150 0.00029 -3.13842 D7 -3.13482 0.00000 -0.00018 0.00007 -0.00010 -3.13492 D8 0.00136 0.00002 -0.00059 0.00059 0.00000 0.00136 D9 -0.01313 -0.00002 0.00033 -0.00159 -0.00126 -0.01440 D10 3.09550 -0.00003 0.00263 -0.00197 0.00066 3.09616 D11 3.13592 0.00000 -0.00062 0.00035 -0.00028 3.13565 D12 -0.03864 -0.00001 0.00168 -0.00003 0.00165 -0.03699 D13 0.01040 0.00003 -0.00082 0.00181 0.00099 0.01139 D14 -3.10298 0.00000 0.00082 0.00044 0.00126 -3.10172 D15 -3.09694 0.00002 -0.00323 0.00212 -0.00110 -3.09804 D16 0.07287 -0.00001 -0.00159 0.00076 -0.00083 0.07203 D17 2.67161 -0.00017 -0.00564 -0.00595 -0.01158 2.66003 D18 -1.47766 -0.00017 -0.00716 -0.00486 -0.01202 -1.48969 D19 0.53988 -0.00003 -0.00583 -0.00410 -0.00992 0.52996 D20 -0.50405 -0.00017 -0.00327 -0.00630 -0.00955 -0.51360 D21 1.62986 -0.00016 -0.00478 -0.00521 -0.00999 1.61987 D22 -2.63578 -0.00003 -0.00346 -0.00444 -0.00789 -2.64367 D23 0.00158 -0.00001 0.00051 -0.00064 -0.00014 0.00145 D24 -3.13768 -0.00004 0.00069 -0.00195 -0.00126 -3.13894 D25 3.11517 0.00001 -0.00114 0.00067 -0.00048 3.11469 D26 -0.02409 -0.00002 -0.00095 -0.00064 -0.00160 -0.02569 D27 0.75563 0.00027 0.00484 0.00561 0.01045 0.76608 D28 2.74846 -0.00009 0.00399 0.00282 0.00680 2.75526 D29 -1.37536 -0.00010 0.00891 0.00352 0.01242 -1.36294 D30 -2.35781 0.00024 0.00648 0.00425 0.01073 -2.34709 D31 -0.36498 -0.00012 0.00562 0.00147 0.00708 -0.35790 D32 1.79438 -0.00013 0.01054 0.00216 0.01271 1.80708 D33 -0.01101 -0.00001 0.00030 -0.00076 -0.00046 -0.01147 D34 3.13600 -0.00002 0.00071 -0.00127 -0.00056 3.13544 D35 3.12826 0.00002 0.00012 0.00055 0.00066 3.12892 D36 -0.00792 0.00001 0.00052 0.00004 0.00056 -0.00736 D37 -1.23747 -0.00034 0.00297 0.00008 0.00304 -1.23443 D38 0.66676 -0.00025 -0.00001 0.00035 0.00032 0.66709 D39 -1.14377 -0.00016 -0.00440 -0.00614 -0.01055 -1.15432 D40 3.03648 -0.00012 -0.00244 -0.00723 -0.00967 3.02681 D41 1.02178 -0.00042 -0.00572 -0.00900 -0.01473 1.00706 D42 0.14516 0.00028 0.00345 0.00516 0.00862 0.15378 D43 -1.99586 0.00006 0.00305 0.00291 0.00597 -1.98989 D44 2.31936 0.00018 0.00348 0.00361 0.00709 2.32645 D45 2.12219 0.00023 0.00395 0.00610 0.01005 2.13224 D46 -0.01882 0.00000 0.00355 0.00385 0.00740 -0.01142 D47 -1.98679 0.00013 0.00398 0.00455 0.00852 -1.97827 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.028134 0.001800 NO RMS Displacement 0.007193 0.001200 NO Predicted change in Energy=-3.066958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.539493 -0.576293 -0.156054 2 6 0 -5.144997 -0.584792 -0.127969 3 6 0 -4.423838 0.619084 -0.022291 4 6 0 -5.128125 1.835683 0.037232 5 6 0 -6.530157 1.835762 0.004866 6 6 0 -7.235806 0.635425 -0.084454 7 1 0 -7.086606 -1.514969 -0.232150 8 1 0 -4.612566 -1.532820 -0.180522 9 1 0 -7.073379 2.779448 0.048590 10 1 0 -8.323926 0.642475 -0.103341 11 8 0 -3.304279 3.110454 -0.843665 12 16 0 -2.049644 2.030389 -0.576815 13 8 0 -1.263848 2.479224 0.577373 14 6 0 -4.383762 3.138297 0.098536 15 1 0 -4.988934 4.001937 -0.243694 16 1 0 -3.987479 3.355979 1.109665 17 6 0 -2.941175 0.558128 0.063043 18 1 0 -2.639961 0.403655 1.124546 19 1 0 -2.541387 -0.318358 -0.481087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394805 0.000000 3 C 2.433683 1.407322 0.000000 4 C 2.801241 2.426165 1.407010 0.000000 5 C 2.417435 2.792024 2.432616 1.402406 0.000000 6 C 1.399371 2.421220 2.812702 2.428527 1.395251 7 H 1.089145 2.155441 3.418853 3.890384 3.404881 8 H 2.151416 1.088577 2.165951 3.414679 3.880576 9 H 3.404102 3.881745 3.419396 2.162137 1.089746 10 H 2.161568 3.407694 3.901000 3.414184 2.157139 11 O 4.952931 4.189906 2.852191 2.393206 3.570873 12 S 5.208702 4.076991 2.817105 3.145157 4.522304 13 O 6.140564 4.994900 3.715543 3.954558 5.336274 14 C 4.302344 3.806859 2.522427 1.501545 2.512445 15 H 4.834470 4.590842 3.436865 2.188823 2.670105 16 H 4.855675 4.289670 2.993715 2.182311 3.161780 17 C 3.779261 2.489897 1.486368 2.532896 3.810056 18 H 4.219785 2.970022 2.131634 3.069840 4.293977 19 H 4.019581 2.640922 2.152421 3.405842 4.559240 6 7 8 9 10 6 C 0.000000 7 H 2.160618 0.000000 8 H 3.404688 2.474643 0.000000 9 H 2.154279 4.303604 4.970287 0.000000 10 H 1.088307 2.490405 4.302564 2.480646 0.000000 11 O 4.707342 6.006204 4.869432 3.887390 5.642327 12 S 5.393016 6.169226 4.407049 5.117631 6.443377 13 O 6.285053 7.107279 5.280607 5.841267 7.326781 14 C 3.798948 5.391438 4.685035 2.713910 4.668487 15 H 4.050579 5.902255 5.547898 2.434096 4.735805 16 H 4.402154 5.927157 5.094671 3.313766 5.257305 17 C 4.297858 4.644294 2.687924 4.691438 5.385983 18 H 4.757855 5.029353 3.056846 5.143664 5.819983 19 H 4.806723 4.706683 2.419720 5.515063 5.873981 11 12 13 14 15 11 O 0.000000 12 S 1.676860 0.000000 13 O 2.565377 1.466655 0.000000 14 C 1.433109 2.670518 3.224520 0.000000 15 H 1.998191 3.554911 4.107198 1.108706 0.000000 16 H 2.083877 2.890780 2.910361 1.107613 1.803262 17 C 2.732825 1.836246 2.601648 2.956280 4.018361 18 H 3.412028 2.426802 2.549720 3.401735 4.509699 19 H 3.531320 2.401580 3.252523 3.959643 4.971095 16 17 18 19 16 H 0.000000 17 C 3.165145 0.000000 18 H 3.245342 1.114172 0.000000 19 H 4.257045 1.106407 1.763257 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 -3.022662 -0.898275 -0.095862 2 6 0 -1.752613 -1.473673 -0.058798 3 6 0 -0.606377 -0.669614 0.083289 4 6 0 -0.756445 0.726670 0.170155 5 6 0 -2.036729 1.297533 0.128540 6 6 0 -3.167631 0.490051 0.003001 7 1 0 -3.902630 -1.531517 -0.200248 8 1 0 -1.650534 -2.554927 -0.132764 9 1 0 -2.150283 2.379398 0.193495 10 1 0 -4.158526 0.939349 -0.022882 11 8 0 1.442492 1.168173 -0.664819 12 16 0 2.145361 -0.334164 -0.418204 13 8 0 3.026302 -0.268398 0.752563 14 6 0 0.451852 1.612422 0.270636 15 1 0 0.255637 2.654611 -0.052738 16 1 0 0.885415 1.628507 1.289739 17 6 0 0.721947 -1.329997 0.176783 18 1 0 0.916595 -1.616237 1.235819 19 1 0 0.740143 -2.281473 -0.387573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4077014 0.6897167 0.5689273 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 341.2947967097 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000196 0.000089 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786530674990E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252663 -0.000181136 0.000005185 2 6 -0.000284579 -0.000171927 -0.000121988 3 6 0.000116503 -0.000098981 -0.000250336 4 6 -0.000138414 -0.000333932 0.000264366 5 6 -0.000192970 0.000017694 0.000018005 6 6 -0.000015925 0.000291170 -0.000005868 7 1 -0.000065434 0.000028091 -0.000022520 8 1 0.000060725 0.000029995 -0.000000650 9 1 0.000058205 -0.000007169 0.000003600 10 1 -0.000010654 -0.000071461 0.000021380 11 8 -0.000158948 0.000347854 0.000418981 12 16 0.000219329 0.000096662 -0.000543982 13 8 0.000252723 0.000149736 -0.000103843 14 6 0.000352890 0.000225232 -0.000484544 15 1 0.000033214 0.000140097 -0.000118628 16 1 -0.000151989 -0.000147822 0.000345087 17 6 -0.000553432 -0.000122372 0.000591012 18 1 -0.000084103 0.000172614 0.000011096 19 1 0.000310195 -0.000364344 -0.000026351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591012 RMS 0.000228238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681653 RMS 0.000139700 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 19 20 21 22 23 DE= -3.79D-05 DEPred=-3.07D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 4.0384D+00 1.4645D-01 Trust test= 1.24D+00 RLast= 4.88D-02 DXMaxT set to 2.40D+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 --- 0.00493 0.01544 0.01815 0.01931 0.02001 Eigenvalues --- 0.02026 0.02131 0.02154 0.02199 0.02261 Eigenvalues --- 0.02318 0.04613 0.05454 0.07274 0.07582 Eigenvalues --- 0.08022 0.09812 0.11009 0.11248 0.12723 Eigenvalues --- 0.12990 0.15852 0.16000 0.16005 0.16025 Eigenvalues --- 0.17914 0.21890 0.22002 0.22736 0.23569 Eigenvalues --- 0.24542 0.31413 0.33658 0.33683 0.33696 Eigenvalues --- 0.33788 0.36003 0.36989 0.37239 0.37456 Eigenvalues --- 0.39789 0.39924 0.40816 0.42270 0.44530 Eigenvalues --- 0.45851 0.48469 0.51863 0.56167 0.67500 Eigenvalues --- 0.83783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-5.05819173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40947 -0.53222 0.12274 Iteration 1 RMS(Cart)= 0.00374115 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00009 0.00007 -0.00038 -0.00032 2.63548 R2 2.64443 0.00021 0.00008 0.00050 0.00058 2.64500 R3 2.05819 0.00001 0.00001 0.00003 0.00004 2.05823 R4 2.65945 0.00017 -0.00007 0.00048 0.00041 2.65986 R5 2.05711 0.00000 0.00001 0.00000 0.00001 2.05712 R6 2.65886 0.00010 -0.00007 -0.00014 -0.00022 2.65865 R7 2.80883 0.00008 -0.00006 -0.00022 -0.00028 2.80855 R8 2.65016 0.00007 -0.00003 0.00018 0.00015 2.65031 R9 2.83751 0.00038 0.00016 0.00047 0.00063 2.83814 R10 2.63664 -0.00007 0.00011 -0.00035 -0.00024 2.63641 R11 2.05932 -0.00004 0.00002 -0.00012 -0.00009 2.05923 R12 2.05660 0.00001 0.00000 0.00001 0.00001 2.05661 R13 3.16881 0.00014 -0.00311 -0.00213 -0.00524 3.16357 R14 2.70818 -0.00015 0.00066 -0.00012 0.00054 2.70872 R15 2.77158 0.00010 -0.00018 -0.00048 -0.00066 2.77091 R16 3.47000 0.00068 0.00073 0.00120 0.00193 3.47193 R17 2.09515 0.00013 -0.00020 0.00015 -0.00005 2.09510 R18 2.09309 0.00023 0.00032 0.00028 0.00060 2.09368 R19 2.10548 -0.00004 -0.00021 -0.00050 -0.00071 2.10477 R20 2.09081 0.00041 0.00032 0.00060 0.00092 2.09173 A1 2.09639 0.00002 0.00012 0.00006 0.00018 2.09657 A2 2.09252 0.00006 0.00004 0.00033 0.00036 2.09288 A3 2.09427 -0.00008 -0.00016 -0.00039 -0.00055 2.09373 A4 2.10438 -0.00003 -0.00013 -0.00007 -0.00020 2.10418 A5 2.08671 0.00008 0.00024 0.00041 0.00065 2.08736 A6 2.09206 -0.00005 -0.00011 -0.00034 -0.00045 2.09162 A7 2.07870 -0.00003 -0.00007 -0.00015 -0.00023 2.07848 A8 2.07189 0.00010 0.00096 0.00011 0.00108 2.07297 A9 2.13216 -0.00007 -0.00087 0.00005 -0.00084 2.13132 A10 2.09381 0.00005 0.00035 0.00027 0.00063 2.09444 A11 2.09867 0.00000 -0.00093 0.00075 -0.00018 2.09849 A12 2.09035 -0.00005 0.00058 -0.00103 -0.00045 2.08990 A13 2.10255 -0.00005 -0.00032 -0.00020 -0.00053 2.10202 A14 2.09148 -0.00002 0.00019 -0.00018 0.00001 2.09149 A15 2.08915 0.00007 0.00014 0.00038 0.00052 2.08967 A16 2.09042 0.00004 0.00004 0.00008 0.00012 2.09054 A17 2.09697 -0.00009 -0.00011 -0.00040 -0.00051 2.09646 A18 2.09578 0.00005 0.00007 0.00032 0.00039 2.09617 A19 2.06175 0.00015 -0.00098 0.00423 0.00324 2.06499 A20 1.90603 -0.00015 0.00070 -0.00007 0.00063 1.90666 A21 1.78095 -0.00013 0.00001 0.00070 0.00069 1.78164 A22 1.80418 0.00029 -0.00077 0.00091 0.00014 1.80432 A23 1.90679 0.00004 -0.00112 0.00234 0.00121 1.90801 A24 1.97422 0.00012 0.00087 -0.00088 -0.00001 1.97421 A25 1.96614 -0.00031 -0.00122 -0.00213 -0.00335 1.96280 A26 1.79604 -0.00014 -0.00094 -0.00076 -0.00169 1.79435 A27 1.91187 0.00026 0.00117 0.00023 0.00140 1.91327 A28 1.90073 0.00006 0.00131 0.00137 0.00268 1.90342 A29 2.01686 0.00003 -0.00068 -0.00022 -0.00091 2.01595 A30 1.90716 0.00005 0.00137 0.00133 0.00271 1.90987 A31 1.94410 0.00001 -0.00005 -0.00025 -0.00030 1.94380 A32 1.88798 -0.00001 -0.00040 -0.00002 -0.00041 1.88757 A33 1.86330 -0.00008 -0.00011 -0.00064 -0.00074 1.86256 A34 1.83489 -0.00001 -0.00013 -0.00025 -0.00038 1.83450 D1 0.00450 -0.00001 0.00020 -0.00043 -0.00023 0.00428 D2 3.13767 0.00000 -0.00036 0.00015 -0.00021 3.13747 D3 -3.13527 -0.00001 0.00042 -0.00081 -0.00039 -3.13565 D4 -0.00210 0.00000 -0.00014 -0.00023 -0.00037 -0.00247 D5 0.00849 0.00001 0.00021 0.00067 0.00088 0.00938 D6 -3.13842 0.00001 0.00032 0.00066 0.00098 -3.13743 D7 -3.13492 0.00001 -0.00001 0.00105 0.00104 -3.13388 D8 0.00136 0.00002 0.00010 0.00105 0.00115 0.00250 D9 -0.01440 0.00000 -0.00057 -0.00070 -0.00127 -0.01566 D10 3.09616 0.00000 -0.00017 -0.00062 -0.00079 3.09537 D11 3.13565 0.00000 -0.00001 -0.00128 -0.00129 3.13435 D12 -0.03699 -0.00001 0.00039 -0.00121 -0.00081 -0.03780 D13 0.01139 0.00000 0.00054 0.00158 0.00212 0.01351 D14 -3.10172 0.00001 0.00038 0.00192 0.00230 -3.09942 D15 -3.09804 0.00000 0.00009 0.00150 0.00159 -3.09645 D16 0.07203 0.00001 -0.00007 0.00184 0.00177 0.07380 D17 2.66003 -0.00013 -0.00380 -0.00299 -0.00678 2.65325 D18 -1.48969 -0.00009 -0.00372 -0.00212 -0.00584 -1.49553 D19 0.52996 -0.00006 -0.00309 -0.00176 -0.00485 0.52511 D20 -0.51360 -0.00014 -0.00336 -0.00292 -0.00627 -0.51988 D21 1.61987 -0.00009 -0.00329 -0.00205 -0.00534 1.61453 D22 -2.64367 -0.00006 -0.00265 -0.00169 -0.00434 -2.64801 D23 0.00145 0.00000 -0.00014 -0.00136 -0.00150 -0.00005 D24 -3.13894 0.00000 -0.00063 -0.00058 -0.00121 -3.14015 D25 3.11469 -0.00001 0.00000 -0.00166 -0.00167 3.11302 D26 -0.02569 -0.00001 -0.00049 -0.00089 -0.00138 -0.02708 D27 0.76608 0.00005 0.00347 -0.00500 -0.00154 0.76454 D28 2.75526 -0.00003 0.00212 -0.00498 -0.00287 2.75240 D29 -1.36294 -0.00010 0.00360 -0.00553 -0.00193 -1.36487 D30 -2.34709 0.00006 0.00331 -0.00468 -0.00138 -2.34846 D31 -0.35790 -0.00003 0.00196 -0.00466 -0.00270 -0.36061 D32 1.80708 -0.00010 0.00344 -0.00521 -0.00177 1.80531 D33 -0.01147 0.00000 -0.00024 0.00022 -0.00002 -0.01148 D34 3.13544 -0.00001 -0.00035 0.00023 -0.00012 3.13532 D35 3.12892 0.00000 0.00025 -0.00055 -0.00030 3.12861 D36 -0.00736 -0.00001 0.00014 -0.00054 -0.00040 -0.00776 D37 -1.23443 -0.00039 0.00075 -0.01039 -0.00964 -1.24407 D38 0.66709 -0.00018 0.00013 -0.00909 -0.00896 0.65812 D39 -1.15432 0.00003 -0.00358 0.00899 0.00542 -1.14890 D40 3.02681 -0.00005 -0.00355 0.00932 0.00577 3.03258 D41 1.00706 -0.00016 -0.00507 0.00804 0.00296 1.01002 D42 0.15378 0.00028 0.00295 0.00621 0.00916 0.16293 D43 -1.98989 0.00020 0.00193 0.00463 0.00657 -1.98332 D44 2.32645 0.00025 0.00232 0.00523 0.00755 2.33400 D45 2.13224 0.00016 0.00345 0.00668 0.01013 2.14237 D46 -0.01142 0.00008 0.00244 0.00510 0.00754 -0.00389 D47 -1.97827 0.00014 0.00282 0.00570 0.00852 -1.96975 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.019793 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-1.033755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.539770 -0.576317 -0.158286 2 6 0 -5.145467 -0.585163 -0.129058 3 6 0 -4.424265 0.618711 -0.020796 4 6 0 -5.128742 1.835077 0.038528 5 6 0 -6.530849 1.835750 0.006056 6 6 0 -7.236260 0.635551 -0.085014 7 1 0 -7.087367 -1.514544 -0.236725 8 1 0 -4.612582 -1.532879 -0.182693 9 1 0 -7.073681 2.779555 0.050805 10 1 0 -8.324388 0.642052 -0.103925 11 8 0 -3.302881 3.110834 -0.840936 12 16 0 -2.051310 2.029856 -0.580891 13 8 0 -1.256397 2.477897 0.566899 14 6 0 -4.384240 3.138009 0.099566 15 1 0 -4.988487 4.001128 -0.245517 16 1 0 -3.990918 3.353706 1.112620 17 6 0 -2.941827 0.559136 0.066802 18 1 0 -2.639136 0.409888 1.128238 19 1 0 -2.540794 -0.319535 -0.473869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394637 0.000000 3 C 2.433589 1.407540 0.000000 4 C 2.800813 2.426093 1.406895 0.000000 5 C 2.417675 2.792554 2.433023 1.402483 0.000000 6 C 1.399675 2.421466 2.812779 2.428118 1.395126 7 H 1.089168 2.155531 3.418994 3.889979 3.404868 8 H 2.151664 1.088581 2.165875 3.414453 3.881112 9 H 3.404505 3.882227 3.419617 2.162169 1.089696 10 H 2.161536 3.407672 3.901079 3.414052 2.157265 11 O 4.953639 4.190738 2.853209 2.394740 3.572535 12 S 5.207399 4.076308 2.817082 3.145188 4.521996 13 O 6.145579 4.999156 3.719857 3.960738 5.342914 14 C 4.302210 3.807065 2.522488 1.501878 2.512479 15 H 4.833952 4.590455 3.436508 2.189094 2.670400 16 H 4.853548 4.288291 2.992092 2.180493 3.159102 17 C 3.779565 2.490745 1.486218 2.532079 3.809792 18 H 4.224060 2.975334 2.133207 3.068676 4.293926 19 H 4.019618 2.640790 2.152450 3.406226 4.560275 6 7 8 9 10 6 C 0.000000 7 H 2.160578 0.000000 8 H 3.405190 2.475443 0.000000 9 H 2.154444 4.303736 4.970776 0.000000 10 H 1.088311 2.489732 4.302794 2.481356 0.000000 11 O 4.708493 6.006790 4.869566 3.888943 5.643899 12 S 5.392002 6.167908 4.405877 5.117157 6.442438 13 O 6.291104 7.112356 5.283198 5.847918 7.333268 14 C 3.798734 5.391311 4.684976 2.713661 4.668615 15 H 4.050353 5.901527 5.547115 2.434766 4.736209 16 H 4.399425 5.925250 5.093428 3.310669 5.254713 17 C 4.297795 4.645189 2.688902 4.690707 5.385906 18 H 4.759880 5.035208 3.063882 5.142117 5.821874 19 H 4.807369 4.706974 2.418531 5.516040 5.874646 11 12 13 14 15 11 O 0.000000 12 S 1.674087 0.000000 13 O 2.563338 1.466305 0.000000 14 C 1.433395 2.670878 3.230720 0.000000 15 H 1.997101 3.553224 4.112024 1.108680 0.000000 16 H 2.085369 2.895279 2.922748 1.107929 1.805224 17 C 2.732309 1.837266 2.602386 2.955032 4.016674 18 H 3.407831 2.427129 2.550241 3.397969 4.505958 19 H 3.533121 2.402225 3.249384 3.960016 4.971063 16 17 18 19 16 H 0.000000 17 C 3.162902 0.000000 18 H 3.239386 1.113796 0.000000 19 H 4.255879 1.106894 1.763086 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 -3.022584 -0.899131 -0.098517 2 6 0 -1.752675 -1.474277 -0.059136 3 6 0 -0.606850 -0.669762 0.085809 4 6 0 -0.757782 0.726384 0.171529 5 6 0 -2.038083 1.297301 0.128633 6 6 0 -3.168286 0.489372 0.001088 7 1 0 -3.902457 -1.532122 -0.205438 8 1 0 -1.649568 -2.555413 -0.133453 9 1 0 -2.151712 2.379090 0.193892 10 1 0 -4.159567 0.937772 -0.025759 11 8 0 1.443753 1.168289 -0.660783 12 16 0 2.143987 -0.333075 -0.419648 13 8 0 3.032248 -0.270558 0.745313 14 6 0 0.450367 1.612905 0.272019 15 1 0 0.254646 2.654031 -0.054969 16 1 0 0.879704 1.629120 1.293250 17 6 0 0.721982 -1.328268 0.182876 18 1 0 0.919512 -1.609621 1.242292 19 1 0 0.741110 -2.282649 -0.377485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4097658 0.6893087 0.5685760 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 341.2718211218 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000073 -0.000105 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786691920323E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124470 -0.000058329 -0.000002672 2 6 -0.000127533 -0.000055757 -0.000080448 3 6 0.000101546 -0.000100796 -0.000191374 4 6 -0.000008716 -0.000073782 0.000099550 5 6 -0.000138582 -0.000080623 -0.000033468 6 6 0.000026037 0.000131684 0.000014365 7 1 -0.000034117 0.000021562 -0.000007310 8 1 0.000020736 0.000017848 0.000010916 9 1 0.000035505 -0.000010946 -0.000003318 10 1 -0.000004835 -0.000042818 0.000011321 11 8 -0.001055963 0.000805039 0.000402153 12 16 0.000679518 -0.000640809 -0.000523730 13 8 0.000413439 0.000131895 0.000147144 14 6 0.000314668 -0.000036623 -0.000316766 15 1 0.000005504 0.000162509 0.000036868 16 1 -0.000050319 0.000047775 0.000054996 17 6 -0.000334106 -0.000198080 0.000167001 18 1 -0.000217943 0.000166473 0.000101175 19 1 0.000250690 -0.000186222 0.000113595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055963 RMS 0.000266910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074445 RMS 0.000152242 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 19 20 21 22 23 24 DE= -1.61D-05 DEPred=-1.03D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 4.0384D+00 9.4661D-02 Trust test= 1.56D+00 RLast= 3.16D-02 DXMaxT set to 2.40D+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 --- 0.00460 0.00817 0.01813 0.01923 0.01957 Eigenvalues --- 0.02020 0.02086 0.02141 0.02155 0.02201 Eigenvalues --- 0.02292 0.04562 0.05456 0.07130 0.07544 Eigenvalues --- 0.08038 0.10075 0.10528 0.11215 0.12676 Eigenvalues --- 0.13022 0.15846 0.16000 0.16008 0.16025 Eigenvalues --- 0.18406 0.21674 0.22003 0.22761 0.23663 Eigenvalues --- 0.24587 0.33655 0.33675 0.33684 0.33771 Eigenvalues --- 0.35242 0.36531 0.37220 0.37413 0.38791 Eigenvalues --- 0.39850 0.40147 0.42138 0.43846 0.45499 Eigenvalues --- 0.48297 0.48605 0.52100 0.56461 0.67151 Eigenvalues --- 0.87896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.95859341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62096 -0.20767 -0.73381 0.32052 Iteration 1 RMS(Cart)= 0.00704440 RMS(Int)= 0.00003167 Iteration 2 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63548 -0.00008 -0.00024 -0.00014 -0.00038 2.63510 R2 2.64500 0.00003 0.00054 0.00017 0.00071 2.64572 R3 2.05823 0.00000 0.00002 0.00003 0.00005 2.05828 R4 2.65986 0.00006 0.00030 0.00009 0.00039 2.66025 R5 2.05712 -0.00001 0.00000 -0.00003 -0.00002 2.05710 R6 2.65865 0.00013 -0.00035 0.00011 -0.00025 2.65840 R7 2.80855 -0.00001 -0.00015 -0.00018 -0.00034 2.80820 R8 2.65031 0.00007 0.00022 -0.00012 0.00010 2.65041 R9 2.83814 0.00020 0.00084 0.00006 0.00090 2.83904 R10 2.63641 -0.00007 -0.00015 -0.00013 -0.00028 2.63613 R11 2.05923 -0.00003 -0.00008 -0.00008 -0.00015 2.05907 R12 2.05661 0.00000 0.00001 0.00001 0.00002 2.05663 R13 3.16357 0.00107 -0.00375 0.00024 -0.00351 3.16006 R14 2.70872 -0.00035 0.00016 -0.00018 -0.00001 2.70872 R15 2.77091 0.00038 -0.00030 -0.00029 -0.00059 2.77032 R16 3.47193 0.00042 0.00139 0.00072 0.00210 3.47403 R17 2.09510 0.00011 0.00023 -0.00030 -0.00007 2.09503 R18 2.09368 0.00004 0.00095 -0.00023 0.00071 2.09440 R19 2.10477 0.00001 -0.00041 -0.00038 -0.00079 2.10398 R20 2.09173 0.00018 0.00140 0.00007 0.00147 2.09320 A1 2.09657 0.00001 0.00020 0.00010 0.00030 2.09687 A2 2.09288 0.00004 0.00048 0.00006 0.00054 2.09342 A3 2.09373 -0.00005 -0.00068 -0.00015 -0.00084 2.09289 A4 2.10418 0.00001 -0.00028 -0.00013 -0.00041 2.10377 A5 2.08736 0.00002 0.00080 0.00010 0.00091 2.08827 A6 2.09162 -0.00003 -0.00053 0.00004 -0.00050 2.09112 A7 2.07848 -0.00001 -0.00012 -0.00005 -0.00016 2.07832 A8 2.07297 -0.00005 0.00142 0.00053 0.00198 2.07494 A9 2.13132 0.00006 -0.00131 -0.00048 -0.00182 2.12950 A10 2.09444 -0.00006 0.00065 0.00019 0.00083 2.09527 A11 2.09849 0.00007 -0.00078 -0.00086 -0.00166 2.09683 A12 2.08990 -0.00002 0.00014 0.00065 0.00081 2.09072 A13 2.10202 0.00002 -0.00063 -0.00017 -0.00081 2.10121 A14 2.09149 -0.00003 0.00007 -0.00008 0.00000 2.09149 A15 2.08967 0.00002 0.00056 0.00025 0.00081 2.09048 A16 2.09054 0.00002 0.00015 0.00007 0.00022 2.09076 A17 2.09646 -0.00006 -0.00065 -0.00015 -0.00079 2.09567 A18 2.09617 0.00003 0.00050 0.00008 0.00058 2.09675 A19 2.06499 0.00016 0.00117 0.00051 0.00166 2.06665 A20 1.90666 -0.00006 0.00081 0.00009 0.00091 1.90757 A21 1.78164 -0.00027 0.00002 -0.00054 -0.00056 1.78107 A22 1.80432 0.00024 0.00028 0.00052 0.00081 1.80513 A23 1.90801 -0.00009 0.00025 -0.00110 -0.00085 1.90716 A24 1.97421 0.00012 0.00120 -0.00009 0.00112 1.97533 A25 1.96280 -0.00001 -0.00376 0.00023 -0.00352 1.95928 A26 1.79435 -0.00004 -0.00228 0.00057 -0.00171 1.79263 A27 1.91327 0.00010 0.00279 0.00005 0.00284 1.91611 A28 1.90342 -0.00008 0.00207 0.00035 0.00242 1.90584 A29 2.01595 0.00004 -0.00052 -0.00106 -0.00162 2.01433 A30 1.90987 -0.00009 0.00241 0.00051 0.00294 1.91281 A31 1.94380 0.00005 -0.00043 0.00042 -0.00001 1.94379 A32 1.88757 0.00006 -0.00035 0.00055 0.00021 1.88777 A33 1.86256 -0.00007 -0.00091 -0.00007 -0.00096 1.86160 A34 1.83450 0.00001 -0.00025 -0.00030 -0.00055 1.83395 D1 0.00428 -0.00001 -0.00007 -0.00019 -0.00026 0.00402 D2 3.13747 -0.00001 -0.00088 0.00033 -0.00055 3.13692 D3 -3.13565 0.00000 0.00022 -0.00060 -0.00037 -3.13603 D4 -0.00247 -0.00001 -0.00059 -0.00007 -0.00066 -0.00313 D5 0.00938 0.00001 0.00097 0.00023 0.00121 0.01058 D6 -3.13743 0.00001 0.00126 0.00005 0.00131 -3.13612 D7 -3.13388 0.00000 0.00068 0.00064 0.00132 -3.13256 D8 0.00250 0.00001 0.00097 0.00046 0.00143 0.00393 D9 -0.01566 0.00001 -0.00145 0.00003 -0.00142 -0.01709 D10 3.09537 -0.00002 -0.00137 -0.00005 -0.00141 3.09395 D11 3.13435 0.00001 -0.00064 -0.00049 -0.00114 3.13321 D12 -0.03780 -0.00002 -0.00056 -0.00058 -0.00113 -0.03893 D13 0.01351 0.00000 0.00208 0.00009 0.00218 0.01569 D14 -3.09942 -0.00002 0.00159 0.00092 0.00252 -3.09690 D15 -3.09645 0.00003 0.00194 0.00016 0.00210 -3.09435 D16 0.07380 0.00002 0.00145 0.00099 0.00244 0.07624 D17 2.65325 -0.00009 -0.00653 -0.00644 -0.01296 2.64029 D18 -1.49553 -0.00005 -0.00547 -0.00607 -0.01154 -1.50707 D19 0.52511 -0.00006 -0.00456 -0.00588 -0.01044 0.51468 D20 -0.51988 -0.00012 -0.00641 -0.00652 -0.01292 -0.53280 D21 1.61453 -0.00008 -0.00535 -0.00615 -0.01150 1.60303 D22 -2.64801 -0.00010 -0.00444 -0.00596 -0.01040 -2.65841 D23 -0.00005 0.00000 -0.00121 -0.00006 -0.00126 -0.00131 D24 -3.14015 0.00000 -0.00157 0.00031 -0.00127 -3.14142 D25 3.11302 0.00002 -0.00073 -0.00091 -0.00164 3.11138 D26 -0.02708 0.00001 -0.00110 -0.00054 -0.00165 -0.02872 D27 0.76454 0.00007 0.00124 0.00295 0.00419 0.76873 D28 2.75240 0.00004 -0.00071 0.00291 0.00220 2.75460 D29 -1.36487 0.00001 0.00004 0.00350 0.00354 -1.36133 D30 -2.34846 0.00006 0.00074 0.00378 0.00453 -2.34394 D31 -0.36061 0.00002 -0.00121 0.00374 0.00253 -0.35807 D32 1.80531 -0.00001 -0.00046 0.00433 0.00387 1.80919 D33 -0.01148 0.00000 -0.00033 -0.00010 -0.00044 -0.01192 D34 3.13532 -0.00001 -0.00062 0.00007 -0.00054 3.13478 D35 3.12861 0.00000 0.00003 -0.00047 -0.00044 3.12818 D36 -0.00776 0.00000 -0.00025 -0.00029 -0.00054 -0.00830 D37 -1.24407 -0.00021 -0.00603 -0.00397 -0.01000 -1.25407 D38 0.65812 -0.00008 -0.00543 -0.00360 -0.00903 0.64910 D39 -1.14890 0.00003 0.00093 -0.00122 -0.00027 -1.14917 D40 3.03258 -0.00005 0.00065 -0.00090 -0.00025 3.03233 D41 1.01002 0.00002 -0.00174 -0.00162 -0.00336 1.00666 D42 0.16293 0.00022 0.00774 0.00713 0.01487 0.17781 D43 -1.98332 0.00025 0.00521 0.00677 0.01199 -1.97133 D44 2.33400 0.00025 0.00610 0.00689 0.01300 2.34700 D45 2.14237 0.00014 0.00872 0.00722 0.01593 2.15831 D46 -0.00389 0.00018 0.00619 0.00686 0.01305 0.00917 D47 -1.96975 0.00018 0.00708 0.00698 0.01406 -1.95569 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.037607 0.001800 NO RMS Displacement 0.007050 0.001200 NO Predicted change in Energy=-1.255508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540215 -0.576413 -0.162533 2 6 0 -5.146170 -0.585683 -0.130874 3 6 0 -4.425252 0.618218 -0.018431 4 6 0 -5.130094 1.834227 0.040766 5 6 0 -6.532219 1.835666 0.006773 6 6 0 -7.237088 0.635549 -0.087277 7 1 0 -7.088420 -1.514012 -0.244527 8 1 0 -4.612581 -1.532931 -0.185512 9 1 0 -7.074582 2.779591 0.052673 10 1 0 -8.325220 0.641095 -0.106945 11 8 0 -3.305353 3.109310 -0.841101 12 16 0 -2.054816 2.028005 -0.589531 13 8 0 -1.245939 2.478724 0.546998 14 6 0 -4.383655 3.136549 0.102899 15 1 0 -4.986231 4.001660 -0.239986 16 1 0 -3.989133 3.346329 1.117142 17 6 0 -2.943156 0.561502 0.073679 18 1 0 -2.640063 0.423315 1.136057 19 1 0 -2.539175 -0.321991 -0.458464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394436 0.000000 3 C 2.433307 1.407745 0.000000 4 C 2.800171 2.426043 1.406765 0.000000 5 C 2.418027 2.793387 2.433542 1.402537 0.000000 6 C 1.400053 2.421827 2.812733 2.427478 1.394980 7 H 1.089194 2.155701 3.419063 3.889362 3.404828 8 H 2.152029 1.088568 2.165745 3.414203 3.881936 9 H 3.405089 3.882981 3.419875 2.162149 1.089615 10 H 2.161402 3.407627 3.901040 3.413827 2.157496 11 O 4.950692 4.188795 2.852455 2.394411 3.571235 12 S 5.204242 4.074089 2.816491 3.145181 4.521030 13 O 6.153589 5.006187 3.726825 3.969674 5.352580 14 C 4.302011 3.806717 2.521596 1.502357 2.513536 15 H 4.835248 4.591427 3.436781 2.190270 2.672545 16 H 4.851133 4.284507 2.987024 2.178722 3.159479 17 C 3.780143 2.492217 1.486038 2.530536 3.809113 18 H 4.230483 2.983918 2.134884 3.064408 4.291724 19 H 4.020029 2.640695 2.152883 3.407546 4.562491 6 7 8 9 10 6 C 0.000000 7 H 2.160426 0.000000 8 H 3.405876 2.476614 0.000000 9 H 2.154742 4.303899 4.971522 0.000000 10 H 1.088324 2.488592 4.303052 2.482487 0.000000 11 O 4.705984 6.003549 4.867140 3.887754 5.641821 12 S 5.389540 6.164583 4.402915 5.116186 6.440061 13 O 6.300275 7.120607 5.288122 5.857300 7.343075 14 C 3.799112 5.391121 4.683977 2.714965 4.669825 15 H 4.052207 5.902699 5.547457 2.437275 4.739192 16 H 4.398655 5.923060 5.088494 3.312746 5.255315 17 C 4.297586 4.646744 2.690876 4.689248 5.385683 18 H 4.761747 5.044515 3.076406 5.137190 5.823530 19 H 4.808851 4.707687 2.416587 5.518242 5.876174 11 12 13 14 15 11 O 0.000000 12 S 1.672230 0.000000 13 O 2.562351 1.465991 0.000000 14 C 1.433392 2.670547 3.236544 0.000000 15 H 1.995740 3.551154 4.114421 1.108641 0.000000 16 H 2.087690 2.896945 2.933072 1.108307 1.807059 17 C 2.731178 1.838376 2.603904 2.950721 4.013381 18 H 3.400932 2.428003 2.552504 3.386616 4.494725 19 H 3.536561 2.402969 3.244598 3.959638 4.972904 16 17 18 19 16 H 0.000000 17 C 3.152481 0.000000 18 H 3.219372 1.113377 0.000000 19 H 4.247526 1.107672 1.762996 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 -3.021963 -0.900291 -0.103122 2 6 0 -1.752282 -1.475118 -0.059144 3 6 0 -0.607358 -0.669857 0.090683 4 6 0 -0.759546 0.726123 0.174739 5 6 0 -2.039743 1.297119 0.128155 6 6 0 -3.168809 0.488438 -0.003045 7 1 0 -3.901629 -1.532914 -0.214114 8 1 0 -1.647710 -2.556112 -0.133284 9 1 0 -2.153519 2.378812 0.193394 10 1 0 -4.160647 0.935480 -0.032373 11 8 0 1.441592 1.168181 -0.657595 12 16 0 2.141317 -0.332327 -0.422620 13 8 0 3.042108 -0.271271 0.732359 14 6 0 0.449550 1.611955 0.277033 15 1 0 0.256042 2.653772 -0.048935 16 1 0 0.876242 1.623431 1.299846 17 6 0 0.722427 -1.324967 0.194664 18 1 0 0.923566 -1.595292 1.255831 19 1 0 0.743313 -2.285645 -0.356334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4133175 0.6888711 0.5683024 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 341.2588079945 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000210 -0.000188 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786874615369E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000059266 0.000093117 -0.000008844 2 6 0.000092534 0.000083887 -0.000023405 3 6 0.000088790 -0.000152787 -0.000110416 4 6 0.000049807 0.000285807 0.000017817 5 6 -0.000014134 -0.000155260 -0.000058659 6 6 0.000066999 -0.000081547 0.000011575 7 1 0.000015307 0.000004303 0.000010971 8 1 -0.000030813 -0.000001865 0.000009918 9 1 0.000004590 -0.000012456 -0.000016532 10 1 0.000004805 0.000007626 -0.000004729 11 8 -0.001439084 0.001212987 0.000466162 12 16 0.000994406 -0.001266986 -0.000619754 13 8 0.000465975 0.000078095 0.000350854 14 6 0.000005600 -0.000322305 -0.000130161 15 1 -0.000094993 0.000128555 0.000216232 16 1 0.000072696 0.000264315 -0.000299930 17 6 -0.000004805 -0.000434181 -0.000316706 18 1 -0.000347871 0.000170594 0.000177983 19 1 0.000129457 0.000098101 0.000327624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439084 RMS 0.000380306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782760 RMS 0.000219849 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 19 20 21 22 23 24 25 DE= -1.83D-05 DEPred=-1.26D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 4.0384D+00 1.4621D-01 Trust test= 1.46D+00 RLast= 4.87D-02 DXMaxT set to 2.40D+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 --- 0.00341 0.00566 0.01817 0.01924 0.01950 Eigenvalues --- 0.02019 0.02084 0.02144 0.02157 0.02200 Eigenvalues --- 0.02293 0.04543 0.05477 0.06906 0.07594 Eigenvalues --- 0.08026 0.09890 0.11001 0.11377 0.12609 Eigenvalues --- 0.13218 0.15802 0.16000 0.16010 0.16026 Eigenvalues --- 0.18598 0.21361 0.22003 0.22765 0.23616 Eigenvalues --- 0.24636 0.33630 0.33660 0.33686 0.33765 Eigenvalues --- 0.33822 0.36436 0.37221 0.37441 0.39208 Eigenvalues --- 0.39886 0.40056 0.42149 0.43281 0.45389 Eigenvalues --- 0.48465 0.51733 0.55471 0.60543 0.67790 Eigenvalues --- 0.90712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.56335919D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16817 -2.64422 -0.16771 0.99923 -0.35548 Iteration 1 RMS(Cart)= 0.01559857 RMS(Int)= 0.00015839 Iteration 2 RMS(Cart)= 0.00019348 RMS(Int)= 0.00003716 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63510 -0.00004 -0.00068 0.00005 -0.00063 2.63447 R2 2.64572 -0.00015 0.00106 -0.00018 0.00090 2.64662 R3 2.05828 -0.00001 0.00008 -0.00002 0.00006 2.05834 R4 2.66025 -0.00009 0.00066 -0.00025 0.00040 2.66065 R5 2.05710 -0.00001 -0.00006 -0.00002 -0.00008 2.05702 R6 2.65840 0.00023 -0.00020 -0.00007 -0.00029 2.65811 R7 2.80820 -0.00008 -0.00058 -0.00044 -0.00103 2.80717 R8 2.65041 0.00002 0.00007 0.00013 0.00019 2.65060 R9 2.83904 -0.00003 0.00117 0.00017 0.00137 2.84041 R10 2.63613 -0.00004 -0.00057 0.00008 -0.00047 2.63566 R11 2.05907 -0.00001 -0.00029 0.00006 -0.00023 2.05884 R12 2.05663 0.00000 0.00004 0.00000 0.00004 2.05667 R13 3.16006 0.00178 -0.00241 -0.00018 -0.00259 3.15747 R14 2.70872 -0.00031 -0.00061 0.00014 -0.00045 2.70827 R15 2.77032 0.00055 -0.00093 -0.00013 -0.00105 2.76927 R16 3.47403 0.00017 0.00294 0.00105 0.00396 3.47799 R17 2.09503 0.00009 -0.00020 0.00005 -0.00015 2.09488 R18 2.09440 -0.00020 0.00055 -0.00013 0.00042 2.09482 R19 2.10398 0.00005 -0.00125 -0.00012 -0.00137 2.10261 R20 2.09320 -0.00019 0.00183 -0.00028 0.00155 2.09475 A1 2.09687 0.00000 0.00040 0.00003 0.00043 2.09731 A2 2.09342 -0.00001 0.00076 0.00004 0.00079 2.09422 A3 2.09289 0.00001 -0.00115 -0.00007 -0.00123 2.09166 A4 2.10377 0.00005 -0.00058 -0.00006 -0.00066 2.10311 A5 2.08827 -0.00005 0.00115 0.00008 0.00124 2.08951 A6 2.09112 0.00000 -0.00057 -0.00003 -0.00059 2.09053 A7 2.07832 0.00000 -0.00021 0.00016 -0.00002 2.07829 A8 2.07494 -0.00021 0.00244 0.00071 0.00324 2.07818 A9 2.12950 0.00020 -0.00224 -0.00087 -0.00323 2.12627 A10 2.09527 -0.00015 0.00103 -0.00010 0.00093 2.09620 A11 2.09683 0.00013 -0.00227 -0.00066 -0.00301 2.09383 A12 2.09072 0.00002 0.00120 0.00075 0.00202 2.09274 A13 2.10121 0.00008 -0.00101 -0.00005 -0.00107 2.10014 A14 2.09149 -0.00004 -0.00021 0.00006 -0.00013 2.09135 A15 2.09048 -0.00005 0.00121 -0.00002 0.00120 2.09169 A16 2.09076 0.00001 0.00032 0.00001 0.00034 2.09110 A17 2.09567 0.00000 -0.00113 -0.00006 -0.00119 2.09447 A18 2.09675 -0.00001 0.00080 0.00005 0.00085 2.09760 A19 2.06665 0.00019 0.00347 0.00092 0.00432 2.07096 A20 1.90757 0.00002 0.00081 0.00101 0.00187 1.90945 A21 1.78107 -0.00034 -0.00122 0.00002 -0.00140 1.77968 A22 1.80513 0.00009 0.00210 -0.00111 0.00102 1.80615 A23 1.90716 -0.00019 -0.00118 -0.00028 -0.00150 1.90566 A24 1.97533 0.00007 0.00079 0.00036 0.00119 1.97652 A25 1.95928 0.00030 -0.00375 0.00042 -0.00335 1.95593 A26 1.79263 0.00015 -0.00120 -0.00003 -0.00122 1.79141 A27 1.91611 -0.00013 0.00304 -0.00007 0.00299 1.91910 A28 1.90584 -0.00022 0.00268 -0.00045 0.00222 1.90807 A29 2.01433 0.00004 -0.00263 -0.00116 -0.00395 2.01037 A30 1.91281 -0.00023 0.00347 0.00023 0.00374 1.91655 A31 1.94379 0.00009 0.00037 0.00079 0.00121 1.94501 A32 1.88777 0.00014 0.00101 0.00015 0.00121 1.88899 A33 1.86160 -0.00005 -0.00128 0.00017 -0.00105 1.86055 A34 1.83395 0.00002 -0.00091 -0.00011 -0.00104 1.83292 D1 0.00402 -0.00001 -0.00067 0.00039 -0.00027 0.00374 D2 3.13692 -0.00001 -0.00020 -0.00080 -0.00101 3.13591 D3 -3.13603 0.00000 -0.00133 0.00109 -0.00024 -3.13627 D4 -0.00313 0.00000 -0.00086 -0.00011 -0.00097 -0.00410 D5 0.01058 0.00000 0.00168 -0.00002 0.00167 0.01225 D6 -3.13612 0.00000 0.00160 0.00037 0.00198 -3.13414 D7 -3.13256 -0.00001 0.00235 -0.00071 0.00163 -3.13092 D8 0.00393 -0.00001 0.00226 -0.00032 0.00194 0.00587 D9 -0.01709 0.00002 -0.00150 -0.00032 -0.00182 -0.01891 D10 3.09395 -0.00003 -0.00184 -0.00068 -0.00253 3.09143 D11 3.13321 0.00002 -0.00198 0.00088 -0.00110 3.13211 D12 -0.03893 -0.00002 -0.00232 0.00052 -0.00180 -0.04074 D13 0.01569 -0.00002 0.00268 -0.00012 0.00256 0.01826 D14 -3.09690 -0.00004 0.00395 0.00043 0.00437 -3.09253 D15 -3.09435 0.00004 0.00295 0.00022 0.00317 -3.09118 D16 0.07624 0.00002 0.00421 0.00077 0.00498 0.08122 D17 2.64029 -0.00005 -0.02016 -0.00747 -0.02761 2.61268 D18 -1.50707 -0.00002 -0.01797 -0.00792 -0.02592 -1.53299 D19 0.51468 -0.00008 -0.01676 -0.00745 -0.02420 0.49048 D20 -0.53280 -0.00010 -0.02047 -0.00782 -0.02827 -0.56106 D21 1.60303 -0.00008 -0.01828 -0.00828 -0.02658 1.57645 D22 -2.65841 -0.00013 -0.01707 -0.00781 -0.02486 -2.68327 D23 -0.00131 0.00000 -0.00170 0.00049 -0.00120 -0.00252 D24 -3.14142 0.00001 -0.00103 -0.00035 -0.00137 3.14039 D25 3.11138 0.00003 -0.00301 -0.00008 -0.00310 3.10828 D26 -0.02872 0.00003 -0.00234 -0.00092 -0.00327 -0.03199 D27 0.76873 0.00001 0.00545 0.00297 0.00841 0.77714 D28 2.75460 0.00012 0.00369 0.00296 0.00665 2.76125 D29 -1.36133 0.00011 0.00491 0.00298 0.00790 -1.35343 D30 -2.34394 -0.00001 0.00671 0.00353 0.01023 -2.33370 D31 -0.35807 0.00010 0.00495 0.00352 0.00847 -0.34960 D32 1.80919 0.00010 0.00617 0.00354 0.00972 1.81891 D33 -0.01192 0.00001 -0.00050 -0.00042 -0.00092 -0.01285 D34 3.13478 0.00000 -0.00041 -0.00082 -0.00123 3.13355 D35 3.12818 0.00001 -0.00117 0.00042 -0.00075 3.12743 D36 -0.00830 0.00000 -0.00108 0.00003 -0.00106 -0.00936 D37 -1.25407 0.00000 -0.01760 -0.00641 -0.02400 -1.27807 D38 0.64910 -0.00005 -0.01552 -0.00730 -0.02284 0.62626 D39 -1.14917 0.00011 0.00148 0.00136 0.00290 -1.14627 D40 3.03233 0.00004 0.00176 0.00109 0.00288 3.03521 D41 1.00666 0.00027 -0.00199 0.00165 -0.00032 1.00633 D42 0.17781 0.00015 0.02402 0.01002 0.03402 0.21183 D43 -1.97133 0.00032 0.02052 0.01041 0.03095 -1.94038 D44 2.34700 0.00026 0.02170 0.01039 0.03208 2.37908 D45 2.15831 0.00008 0.02517 0.01075 0.03589 2.19420 D46 0.00917 0.00025 0.02167 0.01114 0.03282 0.04199 D47 -1.95569 0.00019 0.02286 0.01112 0.03396 -1.92173 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.085252 0.001800 NO RMS Displacement 0.015627 0.001200 NO Predicted change in Energy=-1.103053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540657 -0.576703 -0.171515 2 6 0 -5.147077 -0.586216 -0.134548 3 6 0 -4.427221 0.617759 -0.013733 4 6 0 -5.132882 1.833088 0.046069 5 6 0 -6.534991 1.835110 0.007612 6 6 0 -7.238525 0.635033 -0.093018 7 1 0 -7.089349 -1.513449 -0.260164 8 1 0 -4.612192 -1.532593 -0.190740 9 1 0 -7.077017 2.778997 0.055359 10 1 0 -8.326637 0.638838 -0.115125 11 8 0 -3.311072 3.108187 -0.839463 12 16 0 -2.062189 2.022300 -0.609426 13 8 0 -1.221379 2.475643 0.501885 14 6 0 -4.383124 3.134185 0.111305 15 1 0 -4.984281 4.002900 -0.224626 16 1 0 -3.984175 3.334528 1.125971 17 6 0 -2.946079 0.566114 0.087422 18 1 0 -2.644571 0.452800 1.152431 19 1 0 -2.535942 -0.327813 -0.423891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394103 0.000000 3 C 2.432745 1.407958 0.000000 4 C 2.799333 2.426078 1.406612 0.000000 5 C 2.418462 2.794518 2.434152 1.402638 0.000000 6 C 1.400530 2.422256 2.812474 2.426605 1.394729 7 H 1.089227 2.155913 3.419021 3.888554 3.404683 8 H 2.152458 1.088526 2.165540 3.413943 3.883030 9 H 3.405859 3.883991 3.420108 2.162057 1.089493 10 H 2.161121 3.407453 3.900791 3.413545 2.157805 11 O 4.945179 4.185264 2.851289 2.393541 3.568182 12 S 5.196467 4.067727 2.814421 3.145574 4.519042 13 O 6.169685 5.019077 3.740992 3.990051 5.374855 14 C 4.301817 3.805976 2.519916 1.503080 2.515727 15 H 4.837137 4.592886 3.437146 2.191676 2.675435 16 H 4.849412 4.279425 2.979270 2.177163 3.163170 17 C 3.780750 2.494299 1.485490 2.527655 3.807494 18 H 4.241721 2.999734 2.136584 3.053019 4.284479 19 H 4.020371 2.639794 2.153897 3.410931 4.566927 6 7 8 9 10 6 C 0.000000 7 H 2.160131 0.000000 8 H 3.406725 2.478203 0.000000 9 H 2.155152 4.304045 4.972498 0.000000 10 H 1.088344 2.486817 4.303247 2.484128 0.000000 11 O 4.700910 5.997540 4.863188 3.884767 5.637219 12 S 5.383832 6.155960 4.394893 5.114981 6.434409 13 O 6.320427 7.136291 5.295593 5.880468 7.364730 14 C 3.800108 5.390932 4.682150 2.717784 4.672186 15 H 4.054808 5.904463 5.548089 2.440466 4.743443 16 H 4.400454 5.921685 5.081044 3.319713 5.259661 17 C 4.296789 4.648880 2.694045 4.686419 5.384860 18 H 4.763272 5.061384 3.101198 5.124582 5.824704 19 H 4.811531 4.708083 2.411777 5.522980 5.878937 11 12 13 14 15 11 O 0.000000 12 S 1.670861 0.000000 13 O 2.562449 1.465432 0.000000 14 C 1.433155 2.672542 3.253131 0.000000 15 H 1.994534 3.550982 4.125502 1.108560 0.000000 16 H 2.089792 2.903029 2.959766 1.108532 1.808603 17 C 2.730288 1.840472 2.606276 2.942900 4.007885 18 H 3.385698 2.430359 2.557457 3.361002 4.469200 19 H 3.546776 2.404557 3.231796 3.960296 4.978870 16 17 18 19 16 H 0.000000 17 C 3.133743 0.000000 18 H 3.177987 1.112651 0.000000 19 H 4.232280 1.108493 1.762370 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 -3.019698 -0.904236 -0.112856 2 6 0 -1.749893 -1.477094 -0.058535 3 6 0 -0.607796 -0.669345 0.101157 4 6 0 -0.763449 0.726281 0.182134 5 6 0 -2.044048 1.295764 0.126029 6 6 0 -3.170078 0.484625 -0.013183 7 1 0 -3.898001 -1.537400 -0.231612 8 1 0 -1.641843 -2.557791 -0.131396 9 1 0 -2.159453 2.377220 0.190296 10 1 0 -4.163156 0.928484 -0.048934 11 8 0 1.436838 1.171147 -0.648449 12 16 0 2.135315 -0.330861 -0.429629 13 8 0 3.063417 -0.275810 0.703106 14 6 0 0.446428 1.611726 0.289052 15 1 0 0.254856 2.655088 -0.032820 16 1 0 0.870320 1.615794 1.313329 17 6 0 0.723680 -1.317264 0.219705 18 1 0 0.930663 -1.561496 1.285304 19 1 0 0.748653 -2.291565 -0.308378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4188013 0.6880694 0.5676680 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 341.2136910356 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000439 -0.000536 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288488578E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000352092 0.000252839 -0.000013998 2 6 0.000406015 0.000236478 0.000068776 3 6 -0.000032428 -0.000251367 0.000001595 4 6 0.000120809 0.000780236 -0.000119881 5 6 0.000237739 -0.000153212 -0.000057181 6 6 0.000076438 -0.000368838 0.000012102 7 1 0.000083822 -0.000029328 0.000027055 8 1 -0.000088161 -0.000039374 -0.000007583 9 1 -0.000047246 -0.000009161 -0.000034194 10 1 0.000012366 0.000087386 -0.000035856 11 8 -0.001599615 0.001586730 0.000412661 12 16 0.000910037 -0.001950088 -0.000632268 13 8 0.000499328 0.000004242 0.000587158 14 6 -0.000388522 -0.000806035 0.000179128 15 1 -0.000178679 0.000095986 0.000358015 16 1 0.000205136 0.000475279 -0.000619816 17 6 0.000588554 -0.000551506 -0.001003636 18 1 -0.000429097 0.000202694 0.000321105 19 1 -0.000024405 0.000437039 0.000556819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950088 RMS 0.000536150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254293 RMS 0.000301235 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 19 20 21 22 23 24 25 26 DE= -4.14D-05 DEPred=-1.10D-05 R= 3.75D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.0384D+00 3.3746D-01 Trust test= 3.75D+00 RLast= 1.12D-01 DXMaxT set to 2.40D+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 --- 0.00111 0.00528 0.01822 0.01920 0.01956 Eigenvalues --- 0.02019 0.02092 0.02149 0.02157 0.02205 Eigenvalues --- 0.02294 0.04531 0.05539 0.07044 0.07631 Eigenvalues --- 0.08007 0.09909 0.11149 0.11917 0.12601 Eigenvalues --- 0.13674 0.15754 0.16000 0.16009 0.16027 Eigenvalues --- 0.19098 0.20947 0.22003 0.22763 0.23704 Eigenvalues --- 0.24675 0.32488 0.33657 0.33685 0.33689 Eigenvalues --- 0.33777 0.36357 0.37214 0.37470 0.39212 Eigenvalues --- 0.39877 0.40007 0.42131 0.42575 0.45301 Eigenvalues --- 0.48467 0.51817 0.56212 0.61708 0.71478 Eigenvalues --- 0.94883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.36170607D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.58461 -8.22013 3.02853 1.05732 -0.45033 Iteration 1 RMS(Cart)= 0.05608398 RMS(Int)= 0.00199138 Iteration 2 RMS(Cart)= 0.00244522 RMS(Int)= 0.00043721 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00043721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00009 -0.00116 0.00045 -0.00064 2.63384 R2 2.64662 -0.00033 0.00121 0.00030 0.00170 2.64832 R3 2.05834 -0.00002 0.00011 0.00006 0.00017 2.05851 R4 2.66065 -0.00024 0.00004 0.00000 -0.00007 2.66058 R5 2.05702 -0.00001 -0.00026 0.00009 -0.00017 2.05684 R6 2.65811 0.00035 -0.00028 0.00076 0.00028 2.65839 R7 2.80717 -0.00006 -0.00346 0.00043 -0.00330 2.80387 R8 2.65060 -0.00010 0.00026 -0.00091 -0.00072 2.64989 R9 2.84041 -0.00041 0.00258 -0.00089 0.00195 2.84236 R10 2.63566 0.00005 -0.00083 0.00024 -0.00048 2.63518 R11 2.05884 0.00001 -0.00038 -0.00004 -0.00042 2.05842 R12 2.05667 -0.00001 0.00007 0.00002 0.00010 2.05677 R13 3.15747 0.00225 -0.00115 0.00061 -0.00044 3.15703 R14 2.70827 -0.00021 -0.00107 0.00049 -0.00024 2.70803 R15 2.76927 0.00073 -0.00267 0.00003 -0.00264 2.76663 R16 3.47799 -0.00036 0.01054 -0.00053 0.00968 3.48767 R17 2.09488 0.00006 -0.00094 0.00026 -0.00068 2.09420 R18 2.09482 -0.00041 -0.00083 -0.00014 -0.00097 2.09385 R19 2.10261 0.00017 -0.00338 0.00045 -0.00293 2.09967 R20 2.09475 -0.00062 0.00123 -0.00054 0.00068 2.09543 A1 2.09731 -0.00002 0.00095 0.00000 0.00098 2.09829 A2 2.09422 -0.00008 0.00135 -0.00039 0.00094 2.09516 A3 2.09166 0.00010 -0.00230 0.00039 -0.00193 2.08973 A4 2.10311 0.00007 -0.00153 -0.00051 -0.00231 2.10080 A5 2.08951 -0.00013 0.00217 0.00001 0.00230 2.09181 A6 2.09053 0.00006 -0.00066 0.00054 0.00001 2.09054 A7 2.07829 0.00003 0.00046 0.00034 0.00109 2.07938 A8 2.07818 -0.00029 0.00820 0.00209 0.01136 2.08954 A9 2.12627 0.00027 -0.00872 -0.00241 -0.01250 2.11377 A10 2.09620 -0.00023 0.00133 0.00007 0.00146 2.09766 A11 2.09383 0.00020 -0.00885 -0.00074 -0.01048 2.08335 A12 2.09274 0.00003 0.00734 0.00066 0.00879 2.10153 A13 2.10014 0.00015 -0.00202 -0.00015 -0.00236 2.09778 A14 2.09135 -0.00003 -0.00031 0.00017 -0.00005 2.09130 A15 2.09169 -0.00013 0.00233 -0.00002 0.00241 2.09410 A16 2.09110 0.00000 0.00072 0.00027 0.00106 2.09216 A17 2.09447 0.00009 -0.00224 0.00031 -0.00197 2.09251 A18 2.09760 -0.00009 0.00152 -0.00058 0.00090 2.09850 A19 2.07096 0.00008 0.01063 -0.00045 0.00925 2.08021 A20 1.90945 0.00008 0.00586 -0.00182 0.00457 1.91402 A21 1.77968 -0.00026 -0.00449 0.00149 -0.00535 1.77433 A22 1.80615 -0.00016 0.00011 0.00035 0.00079 1.80694 A23 1.90566 -0.00024 -0.00619 -0.00101 -0.00766 1.89799 A24 1.97652 0.00002 0.00210 0.00050 0.00291 1.97943 A25 1.95593 0.00058 -0.00156 0.00047 -0.00120 1.95473 A26 1.79141 0.00027 0.00082 -0.00037 0.00064 1.79205 A27 1.91910 -0.00036 0.00329 0.00031 0.00370 1.92280 A28 1.90807 -0.00033 0.00182 0.00002 0.00181 1.90988 A29 2.01037 0.00001 -0.01292 -0.00293 -0.01783 1.99254 A30 1.91655 -0.00035 0.00676 0.00037 0.00761 1.92416 A31 1.94501 0.00016 0.00584 0.00172 0.00818 1.95319 A32 1.88899 0.00018 0.00442 -0.00028 0.00462 1.89361 A33 1.86055 -0.00001 -0.00075 0.00146 0.00153 1.86208 A34 1.83292 0.00004 -0.00273 -0.00013 -0.00311 1.82981 D1 0.00374 -0.00002 0.00014 -0.00096 -0.00080 0.00295 D2 3.13591 -0.00001 -0.00263 0.00238 -0.00026 3.13565 D3 -3.13627 -0.00001 0.00094 -0.00251 -0.00154 -3.13781 D4 -0.00410 0.00000 -0.00182 0.00083 -0.00100 -0.00510 D5 0.01225 -0.00002 0.00281 -0.00015 0.00268 0.01493 D6 -3.13414 -0.00002 0.00383 -0.00155 0.00226 -3.13188 D7 -3.13092 -0.00003 0.00201 0.00140 0.00343 -3.12750 D8 0.00587 -0.00003 0.00303 -0.00001 0.00301 0.00888 D9 -0.01891 0.00004 -0.00300 0.00089 -0.00217 -0.02108 D10 3.09143 -0.00003 -0.00566 0.00160 -0.00407 3.08735 D11 3.13211 0.00003 -0.00025 -0.00244 -0.00272 3.12939 D12 -0.04074 -0.00004 -0.00291 -0.00173 -0.00462 -0.04536 D13 0.01826 -0.00003 0.00298 0.00028 0.00332 0.02157 D14 -3.09253 -0.00008 0.01007 0.00074 0.01086 -3.08167 D15 -3.09118 0.00005 0.00541 -0.00054 0.00480 -3.08639 D16 0.08122 0.00000 0.01249 -0.00008 0.01234 0.09356 D17 2.61268 0.00001 -0.08054 -0.01432 -0.09456 2.51812 D18 -1.53299 -0.00003 -0.07875 -0.01652 -0.09549 -1.62848 D19 0.49048 -0.00010 -0.07452 -0.01543 -0.08968 0.40080 D20 -0.56106 -0.00007 -0.08310 -0.01353 -0.09624 -0.65730 D21 1.57645 -0.00010 -0.08131 -0.01573 -0.09716 1.47929 D22 -2.68327 -0.00018 -0.07708 -0.01464 -0.09135 -2.77461 D23 -0.00252 0.00000 -0.00007 -0.00137 -0.00145 -0.00397 D24 3.14039 0.00002 -0.00152 0.00134 -0.00015 3.14024 D25 3.10828 0.00005 -0.00743 -0.00186 -0.00942 3.09887 D26 -0.03199 0.00006 -0.00888 0.00086 -0.00812 -0.04011 D27 0.77714 0.00000 0.02894 0.00791 0.03668 0.81383 D28 2.76125 0.00020 0.02729 0.00711 0.03434 2.79559 D29 -1.35343 0.00023 0.03013 0.00790 0.03810 -1.31533 D30 -2.33370 -0.00004 0.03612 0.00838 0.04438 -2.28933 D31 -0.34960 0.00016 0.03446 0.00758 0.04204 -0.30756 D32 1.81891 0.00019 0.03730 0.00837 0.04579 1.86470 D33 -0.01285 0.00002 -0.00283 0.00131 -0.00154 -0.01439 D34 3.13355 0.00002 -0.00384 0.00272 -0.00112 3.13244 D35 3.12743 0.00001 -0.00138 -0.00141 -0.00285 3.12458 D36 -0.00936 0.00001 -0.00239 0.00000 -0.00242 -0.01178 D37 -1.27807 0.00024 -0.06648 -0.01330 -0.07961 -1.35768 D38 0.62626 -0.00003 -0.06632 -0.01288 -0.07955 0.54671 D39 -1.14627 0.00019 0.00623 0.00145 0.00821 -1.13806 D40 3.03521 0.00013 0.00624 0.00155 0.00806 3.04328 D41 1.00633 0.00053 0.00232 0.00157 0.00405 1.01039 D42 0.21183 0.00005 0.10020 0.01793 0.11796 0.32979 D43 -1.94038 0.00037 0.09699 0.01971 0.11696 -1.82342 D44 2.37908 0.00024 0.09845 0.01929 0.11767 2.49675 D45 2.19420 -0.00001 0.10499 0.01660 0.12127 2.31547 D46 0.04199 0.00031 0.10177 0.01839 0.12028 0.16227 D47 -1.92173 0.00019 0.10324 0.01797 0.12098 -1.80075 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.309413 0.001800 NO RMS Displacement 0.056460 0.001200 NO Predicted change in Energy=-3.151014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.541039 -0.577742 -0.201538 2 6 0 -5.148496 -0.587780 -0.144029 3 6 0 -4.433533 0.616081 0.003567 4 6 0 -5.141605 1.830029 0.066332 5 6 0 -6.542668 1.832890 0.008490 6 6 0 -7.241887 0.632859 -0.116337 7 1 0 -7.089064 -1.512631 -0.312269 8 1 0 -4.610517 -1.531988 -0.205208 9 1 0 -7.085000 2.776205 0.058872 10 1 0 -8.329675 0.633592 -0.152719 11 8 0 -3.335430 3.105521 -0.834913 12 16 0 -2.094398 1.997696 -0.681430 13 8 0 -1.148689 2.455400 0.338151 14 6 0 -4.380249 3.124789 0.145671 15 1 0 -4.979577 4.007175 -0.154851 16 1 0 -3.954397 3.294708 1.154373 17 6 0 -2.955786 0.582950 0.132647 18 1 0 -2.663812 0.562123 1.204496 19 1 0 -2.523539 -0.343167 -0.297499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393767 0.000000 3 C 2.430815 1.407919 0.000000 4 C 2.797773 2.426953 1.406760 0.000000 5 C 2.419765 2.797610 2.434974 1.402260 0.000000 6 C 1.401429 2.423430 2.810962 2.424411 1.394476 7 H 1.089316 2.156261 3.418042 3.887071 3.404989 8 H 2.153489 1.088435 2.165435 3.414520 3.886036 9 H 3.407737 3.886851 3.420449 2.161502 1.089268 10 H 2.160771 3.407599 3.899314 3.412219 2.158170 11 O 4.923771 4.171930 2.847137 2.387758 3.552083 12 S 5.160988 4.037449 2.801720 3.142090 4.504470 13 O 6.210368 5.048950 3.779583 4.050722 5.439780 14 C 4.300966 3.802275 2.513294 1.504114 2.522672 15 H 4.843740 4.598072 3.438427 2.194343 2.682807 16 H 4.850267 4.264438 2.954483 2.176828 3.185766 17 C 3.783243 2.501026 1.483744 2.517420 3.800458 18 H 4.278915 3.051958 2.139405 3.007068 4.253328 19 H 4.025487 2.640793 2.158443 3.421904 4.580639 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.408602 2.480934 0.000000 9 H 2.156211 4.304867 4.975272 0.000000 10 H 1.088396 2.484119 4.304024 2.486921 0.000000 11 O 4.678762 5.974132 4.850655 3.868666 5.614116 12 S 5.355254 6.115993 4.360769 5.104922 6.404607 13 O 6.376150 7.173311 5.308367 5.951530 7.424722 14 C 3.803595 5.390088 4.675650 2.728502 4.679002 15 H 4.062701 5.911259 5.551673 2.448218 4.754390 16 H 4.416756 5.923486 5.057267 3.357029 5.285176 17 C 4.293617 4.655470 2.706519 4.676133 5.381698 18 H 4.765330 5.117425 3.187824 5.075581 5.826589 19 H 4.821645 4.712949 2.403599 5.537546 5.889502 11 12 13 14 15 11 O 0.000000 12 S 1.670626 0.000000 13 O 2.565262 1.464037 0.000000 14 C 1.433025 2.679468 3.305770 0.000000 15 H 1.994664 3.555214 4.162542 1.108202 0.000000 16 H 2.091930 2.917535 3.040174 1.108018 1.809052 17 C 2.728307 1.845593 2.610345 2.913796 3.987944 18 H 3.328533 2.437585 2.575006 3.261062 4.367949 19 H 3.583494 2.410644 3.182176 3.958597 4.997795 16 17 18 19 16 H 0.000000 17 C 3.065090 0.000000 18 H 3.022440 1.111100 0.000000 19 H 4.170063 1.108854 1.759322 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 -3.007868 -0.918735 -0.146037 2 6 0 -1.737389 -1.484135 -0.052265 3 6 0 -0.607045 -0.666947 0.139470 4 6 0 -0.774217 0.728097 0.209329 5 6 0 -2.055354 1.290319 0.114849 6 6 0 -3.170482 0.470157 -0.053637 7 1 0 -3.879196 -1.556250 -0.290859 8 1 0 -1.618655 -2.563997 -0.119289 9 1 0 -2.178083 2.371196 0.170948 10 1 0 -4.166029 0.905226 -0.118501 11 8 0 1.418908 1.184909 -0.617058 12 16 0 2.109843 -0.327440 -0.454573 13 8 0 3.125954 -0.294276 0.598909 14 6 0 0.437097 1.610726 0.335985 15 1 0 0.249242 2.661623 0.038597 16 1 0 0.862376 1.587564 1.358875 17 6 0 0.729999 -1.288161 0.306517 18 1 0 0.954491 -1.433359 1.384971 19 1 0 0.771020 -2.305944 -0.131653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4304334 0.6873685 0.5671515 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 341.1613373659 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000111 -0.001437 -0.001827 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788512820073E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910837 0.000638238 -0.000038630 2 6 0.000957291 0.000585258 0.000129009 3 6 -0.000435837 -0.000732132 0.000326755 4 6 0.000207728 0.001445656 -0.000165938 5 6 0.000591191 0.000016679 -0.000099357 6 6 0.000115986 -0.001015970 -0.000024172 7 1 0.000179038 -0.000058354 0.000084536 8 1 -0.000152301 -0.000057651 0.000015623 9 1 -0.000159372 -0.000004410 -0.000013589 10 1 0.000025579 0.000188379 -0.000056331 11 8 -0.001319658 0.002140798 0.000290490 12 16 0.000216946 -0.002989985 -0.000483824 13 8 0.000608022 -0.000028366 0.000975611 14 6 -0.001026439 -0.001540305 0.000369644 15 1 -0.000245300 0.000052788 0.000399875 16 1 0.000327873 0.000700118 -0.000754979 17 6 0.001739685 -0.000470915 -0.002172612 18 1 -0.000399731 0.000278568 0.000549494 19 1 -0.000319863 0.000851607 0.000668395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989985 RMS 0.000824359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002572736 RMS 0.000422662 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 23 24 25 26 27 DE= -1.22D-04 DEPred=-3.15D-05 R= 3.89D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 4.0384D+00 1.2109D+00 Trust test= 3.89D+00 RLast= 4.04D-01 DXMaxT set to 2.40D+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 --- 0.00075 0.00526 0.01820 0.01923 0.01967 Eigenvalues --- 0.02020 0.02109 0.02152 0.02159 0.02209 Eigenvalues --- 0.02297 0.04536 0.05612 0.07004 0.07763 Eigenvalues --- 0.07979 0.09891 0.11164 0.12071 0.12529 Eigenvalues --- 0.13667 0.15737 0.16000 0.16008 0.16027 Eigenvalues --- 0.19416 0.20870 0.22003 0.22766 0.23625 Eigenvalues --- 0.24688 0.31628 0.33657 0.33684 0.33691 Eigenvalues --- 0.33777 0.36348 0.37208 0.37497 0.39031 Eigenvalues --- 0.39808 0.39973 0.42069 0.42417 0.45258 Eigenvalues --- 0.48469 0.51810 0.56338 0.60183 0.74957 Eigenvalues --- 1.01269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.03561579D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72703 -0.75699 -3.26106 4.17011 -0.87909 Iteration 1 RMS(Cart)= 0.02402068 RMS(Int)= 0.00038355 Iteration 2 RMS(Cart)= 0.00046084 RMS(Int)= 0.00004341 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 0.00037 0.00053 0.00027 0.00080 2.63463 R2 2.64832 -0.00073 -0.00063 -0.00057 -0.00122 2.64710 R3 2.05851 -0.00005 0.00000 -0.00009 -0.00009 2.05842 R4 2.66058 -0.00064 -0.00098 -0.00077 -0.00174 2.65884 R5 2.05684 -0.00003 -0.00004 -0.00008 -0.00012 2.05673 R6 2.65839 0.00059 0.00083 0.00048 0.00141 2.65980 R7 2.80387 0.00016 -0.00149 0.00060 -0.00082 2.80305 R8 2.64989 -0.00021 -0.00074 0.00012 -0.00060 2.64928 R9 2.84236 -0.00088 -0.00104 -0.00036 -0.00139 2.84097 R10 2.63518 0.00028 0.00037 0.00027 0.00063 2.63581 R11 2.05842 0.00007 0.00012 0.00009 0.00021 2.05863 R12 2.05677 -0.00002 0.00000 0.00001 0.00001 2.05678 R13 3.15703 0.00257 0.00670 0.00252 0.00913 3.16616 R14 2.70803 0.00008 0.00033 -0.00096 -0.00069 2.70733 R15 2.76663 0.00106 -0.00052 0.00052 0.00000 2.76663 R16 3.48767 -0.00138 0.00170 -0.00184 -0.00013 3.48753 R17 2.09420 0.00007 -0.00029 0.00069 0.00040 2.09460 R18 2.09385 -0.00045 -0.00255 0.00094 -0.00161 2.09225 R19 2.09967 0.00042 -0.00011 0.00083 0.00073 2.10040 R20 2.09543 -0.00110 -0.00358 0.00032 -0.00326 2.09217 A1 2.09829 0.00000 -0.00012 0.00015 0.00003 2.09832 A2 2.09516 -0.00019 -0.00079 -0.00007 -0.00086 2.09430 A3 2.08973 0.00019 0.00091 -0.00008 0.00083 2.09056 A4 2.10080 0.00011 -0.00047 -0.00018 -0.00062 2.10018 A5 2.09181 -0.00022 -0.00078 0.00034 -0.00046 2.09136 A6 2.09054 0.00011 0.00126 -0.00017 0.00107 2.09161 A7 2.07938 0.00005 0.00112 0.00028 0.00138 2.08076 A8 2.08954 -0.00029 0.00260 0.00131 0.00379 2.09333 A9 2.11377 0.00024 -0.00375 -0.00156 -0.00516 2.10861 A10 2.09766 -0.00031 -0.00116 -0.00020 -0.00137 2.09629 A11 2.08335 0.00024 -0.00224 0.00036 -0.00179 2.08156 A12 2.10153 0.00008 0.00326 -0.00010 0.00307 2.10460 A13 2.09778 0.00017 0.00051 -0.00023 0.00030 2.09808 A14 2.09130 0.00006 -0.00002 0.00048 0.00045 2.09175 A15 2.09410 -0.00023 -0.00049 -0.00024 -0.00074 2.09335 A16 2.09216 -0.00001 0.00015 0.00015 0.00031 2.09247 A17 2.09251 0.00019 0.00077 -0.00006 0.00071 2.09322 A18 2.09850 -0.00018 -0.00093 -0.00009 -0.00102 2.09748 A19 2.08021 -0.00022 0.00399 -0.00033 0.00349 2.08370 A20 1.91402 0.00016 0.00082 -0.00063 0.00022 1.91423 A21 1.77433 0.00005 -0.00138 0.00172 0.00021 1.77454 A22 1.80694 -0.00063 -0.00200 0.00036 -0.00164 1.80529 A23 1.89799 -0.00011 -0.00167 0.00215 0.00044 1.89844 A24 1.97943 -0.00001 -0.00162 0.00086 -0.00074 1.97869 A25 1.95473 0.00072 0.00786 -0.00170 0.00615 1.96089 A26 1.79205 0.00032 0.00465 -0.00287 0.00179 1.79384 A27 1.92280 -0.00060 -0.00551 0.00177 -0.00368 1.91913 A28 1.90988 -0.00039 -0.00437 -0.00015 -0.00454 1.90534 A29 1.99254 0.00005 -0.00831 -0.00048 -0.00867 1.98387 A30 1.92416 -0.00047 -0.00188 -0.00040 -0.00236 1.92181 A31 1.95319 0.00017 0.00567 0.00051 0.00623 1.95942 A32 1.89361 0.00010 0.00228 -0.00120 0.00097 1.89457 A33 1.86208 0.00008 0.00366 0.00133 0.00499 1.86707 A34 1.82981 0.00009 -0.00074 0.00030 -0.00042 1.82938 D1 0.00295 0.00000 0.00009 0.00067 0.00076 0.00370 D2 3.13565 0.00000 0.00146 -0.00117 0.00028 3.13594 D3 -3.13781 0.00002 -0.00022 0.00164 0.00142 -3.13639 D4 -0.00510 0.00002 0.00115 -0.00020 0.00095 -0.00416 D5 0.01493 -0.00004 -0.00129 0.00034 -0.00095 0.01398 D6 -3.13188 -0.00003 -0.00187 0.00071 -0.00116 -3.13304 D7 -3.12750 -0.00006 -0.00098 -0.00062 -0.00161 -3.12910 D8 0.00888 -0.00005 -0.00156 -0.00026 -0.00182 0.00706 D9 -0.02108 0.00005 0.00204 -0.00128 0.00075 -0.02033 D10 3.08735 0.00000 0.00108 -0.00009 0.00098 3.08833 D11 3.12939 0.00005 0.00067 0.00056 0.00123 3.13062 D12 -0.04536 0.00001 -0.00029 0.00175 0.00146 -0.04390 D13 0.02157 -0.00006 -0.00298 0.00089 -0.00209 0.01948 D14 -3.08167 -0.00012 0.00150 -0.00117 0.00032 -3.08135 D15 -3.08639 -0.00001 -0.00213 -0.00038 -0.00250 -3.08888 D16 0.09356 -0.00007 0.00234 -0.00244 -0.00009 0.09347 D17 2.51812 0.00013 -0.03123 -0.00430 -0.03558 2.48254 D18 -1.62848 -0.00006 -0.03580 -0.00653 -0.04229 -1.67077 D19 0.40080 -0.00014 -0.03438 -0.00610 -0.04050 0.36030 D20 -0.65730 0.00009 -0.03211 -0.00304 -0.03521 -0.69252 D21 1.47929 -0.00011 -0.03669 -0.00528 -0.04192 1.43736 D22 -2.77461 -0.00019 -0.03527 -0.00484 -0.04014 -2.81475 D23 -0.00397 0.00002 0.00183 0.00012 0.00194 -0.00203 D24 3.14024 0.00001 0.00304 -0.00204 0.00100 3.14124 D25 3.09887 0.00009 -0.00282 0.00221 -0.00061 3.09825 D26 -0.04011 0.00008 -0.00161 0.00005 -0.00155 -0.04166 D27 0.81383 -0.00006 0.01127 0.00276 0.01401 0.82784 D28 2.79559 0.00025 0.01502 0.00105 0.01607 2.81166 D29 -1.31533 0.00029 0.01413 0.00016 0.01432 -1.30101 D30 -2.28933 -0.00012 0.01584 0.00069 0.01653 -2.27280 D31 -0.30756 0.00020 0.01959 -0.00101 0.01859 -0.28898 D32 1.86470 0.00024 0.01870 -0.00190 0.01684 1.88154 D33 -0.01439 0.00003 0.00033 -0.00073 -0.00040 -0.01479 D34 3.13244 0.00002 0.00091 -0.00110 -0.00019 3.13225 D35 3.12458 0.00004 -0.00088 0.00142 0.00054 3.12512 D36 -0.01178 0.00003 -0.00031 0.00106 0.00075 -0.01103 D37 -1.35768 0.00051 -0.03274 -0.01170 -0.04444 -1.40212 D38 0.54671 -0.00011 -0.03533 -0.01074 -0.04611 0.50060 D39 -1.13806 0.00039 0.01154 0.00641 0.01794 -1.12013 D40 3.04328 0.00029 0.01167 0.00594 0.01764 3.06091 D41 1.01039 0.00083 0.01662 0.00685 0.02351 1.03390 D42 0.32979 -0.00018 0.04384 0.00872 0.05259 0.38237 D43 -1.82342 0.00033 0.05041 0.01049 0.06089 -1.76253 D44 2.49675 0.00013 0.04846 0.01005 0.05849 2.55524 D45 2.31547 -0.00019 0.04356 0.00877 0.05235 2.36782 D46 0.16227 0.00031 0.05013 0.01054 0.06065 0.22292 D47 -1.80075 0.00012 0.04817 0.01010 0.05825 -1.74250 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.134707 0.001800 NO RMS Displacement 0.024094 0.001200 NO Predicted change in Energy=-7.457303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540532 -0.578297 -0.212390 2 6 0 -5.147931 -0.588037 -0.146596 3 6 0 -4.435557 0.615169 0.009807 4 6 0 -5.143989 1.829693 0.074090 5 6 0 -6.544284 1.831513 0.006225 6 6 0 -7.242029 0.631214 -0.127661 7 1 0 -7.086747 -1.513516 -0.328663 8 1 0 -4.609704 -1.532030 -0.207800 9 1 0 -7.088339 2.773961 0.056716 10 1 0 -8.329545 0.632526 -0.171541 11 8 0 -3.343091 3.112962 -0.825286 12 16 0 -2.110009 1.984300 -0.712170 13 8 0 -1.118597 2.433743 0.266867 14 6 0 -4.380757 3.121901 0.162481 15 1 0 -4.982429 4.008269 -0.122002 16 1 0 -3.944894 3.285577 1.166998 17 6 0 -2.958825 0.588720 0.146799 18 1 0 -2.674228 0.609181 1.221035 19 1 0 -2.517873 -0.348139 -0.245103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394189 0.000000 3 C 2.429950 1.406999 0.000000 4 C 2.798360 2.427784 1.407507 0.000000 5 C 2.419709 2.797746 2.434387 1.401940 0.000000 6 C 1.400784 2.423258 2.809883 2.424629 1.394808 7 H 1.089269 2.156077 3.416823 3.887617 3.405237 8 H 2.153538 1.088373 2.165212 3.415567 3.886107 9 H 3.407366 3.887101 3.420503 2.161583 1.089382 10 H 2.160631 3.407795 3.898248 3.411937 2.157853 11 O 4.921856 4.173184 2.851286 2.387236 3.546994 12 S 5.142588 4.020667 2.793553 3.138016 4.494689 13 O 6.220888 5.053478 3.791505 4.075024 5.465226 14 C 4.300770 3.801017 2.511975 1.503376 2.523959 15 H 4.844836 4.599351 3.439414 2.193342 2.682182 16 H 4.854850 4.263533 2.951427 2.179880 3.196643 17 C 3.784121 2.502604 1.483308 2.514010 3.797343 18 H 4.291051 3.069683 2.137612 2.984100 4.236413 19 H 4.029371 2.642813 2.161123 3.426561 4.585416 6 7 8 9 10 6 C 0.000000 7 H 2.159719 0.000000 8 H 3.408106 2.480059 0.000000 9 H 2.156149 4.304763 4.975456 0.000000 10 H 1.088402 2.484901 4.303933 2.485647 0.000000 11 O 4.674129 5.972094 4.854024 3.862608 5.607556 12 S 5.339487 6.095057 4.343666 5.098875 6.387660 13 O 6.395403 7.180134 5.304761 5.983121 7.445425 14 C 3.804548 5.389871 4.674249 2.731895 4.679903 15 H 4.063289 5.912781 5.553485 2.447511 4.754080 16 H 4.426385 5.927862 5.053848 3.372792 5.296748 17 C 4.292200 4.656738 2.710852 4.672931 5.380325 18 H 4.762801 5.135926 3.220624 5.052355 5.824296 19 H 4.826032 4.715899 2.403903 5.543263 5.894290 11 12 13 14 15 11 O 0.000000 12 S 1.675460 0.000000 13 O 2.569535 1.464039 0.000000 14 C 1.432660 2.686158 3.335588 0.000000 15 H 1.995899 3.563081 4.190412 1.108417 0.000000 16 H 2.088339 2.931109 3.086068 1.107168 1.805626 17 C 2.732107 1.845524 2.608633 2.905021 3.982530 18 H 3.302079 2.438560 2.580591 3.216604 4.322654 19 H 3.605110 2.413456 3.155780 3.959500 5.006743 16 17 18 19 16 H 0.000000 17 C 3.047323 0.000000 18 H 2.963209 1.111484 0.000000 19 H 4.151423 1.107126 1.757973 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 -3.001323 -0.926686 -0.157972 2 6 0 -1.729711 -1.487515 -0.047361 3 6 0 -0.605782 -0.665609 0.154882 4 6 0 -0.777745 0.729866 0.219323 5 6 0 -2.059475 1.286479 0.106243 6 6 0 -3.169667 0.461344 -0.072969 7 1 0 -3.868242 -1.568524 -0.309635 8 1 0 -1.607016 -2.567187 -0.109082 9 1 0 -2.187729 2.367092 0.157040 10 1 0 -4.165470 0.893493 -0.151973 11 8 0 1.416061 1.199078 -0.596733 12 16 0 2.096831 -0.326190 -0.465294 13 8 0 3.147956 -0.310757 0.553679 14 6 0 0.430599 1.613668 0.356941 15 1 0 0.239759 2.667172 0.070069 16 1 0 0.857914 1.586629 1.377966 17 6 0 0.733770 -1.275435 0.339044 18 1 0 0.963018 -1.374386 1.422118 19 1 0 0.782339 -2.308484 -0.056152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4282382 0.6878501 0.5671287 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 341.1116440897 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000481 -0.000826 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789362570704E-01 A.U. after 15 cycles NFock= 14 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 -0.000728140 0.000362996 -0.000021463 2 6 0.000755324 0.000367037 0.000136743 3 6 -0.000409989 -0.000518906 0.000193134 4 6 -0.000012639 0.000779919 -0.000130110 5 6 0.000617220 0.000256093 0.000053024 6 6 -0.000025616 -0.000751688 -0.000040986 7 1 0.000111619 -0.000067813 0.000035392 8 1 -0.000082012 -0.000058660 -0.000003564 9 1 -0.000101483 -0.000010222 -0.000035033 10 1 -0.000004302 0.000135053 -0.000048856 11 8 -0.000292669 0.001014059 0.000051695 12 16 -0.000517311 -0.001829028 -0.000201189 13 8 0.000365592 0.000007418 0.000660169 14 6 -0.000625525 -0.000971950 0.000202665 15 1 -0.000140392 0.000038732 0.000145251 16 1 0.000192614 0.000295880 -0.000233319 17 6 0.001221930 0.000368717 -0.001459432 18 1 -0.000125625 0.000152549 0.000409874 19 1 -0.000198596 0.000429815 0.000286004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829028 RMS 0.000509109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278917 RMS 0.000242170 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 26 27 28 DE= -8.50D-05 DEPred=-7.46D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 4.0384D+00 5.7159D-01 Trust test= 1.14D+00 RLast= 1.91D-01 DXMaxT set to 2.40D+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 --- 0.00102 0.00523 0.01753 0.01918 0.01961 Eigenvalues --- 0.02019 0.02102 0.02151 0.02162 0.02200 Eigenvalues --- 0.02296 0.04277 0.05247 0.06791 0.07486 Eigenvalues --- 0.07969 0.09705 0.11150 0.11233 0.12331 Eigenvalues --- 0.12868 0.15715 0.16000 0.16008 0.16023 Eigenvalues --- 0.16425 0.20934 0.22001 0.22643 0.22929 Eigenvalues --- 0.24622 0.27010 0.33656 0.33684 0.33686 Eigenvalues --- 0.33777 0.35903 0.36472 0.37223 0.37627 Eigenvalues --- 0.39378 0.39869 0.40419 0.42140 0.43884 Eigenvalues --- 0.45480 0.48475 0.51812 0.56586 0.63601 Eigenvalues --- 0.81283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.30689414D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02634 -1.12471 -1.81706 3.99896 -2.08353 Iteration 1 RMS(Cart)= 0.00592080 RMS(Int)= 0.00032364 Iteration 2 RMS(Cart)= 0.00003288 RMS(Int)= 0.00032222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63463 0.00042 0.00129 0.00050 0.00174 2.63638 R2 2.64710 -0.00038 -0.00166 -0.00003 -0.00183 2.64527 R3 2.05842 0.00000 -0.00013 0.00011 -0.00001 2.05841 R4 2.65884 -0.00038 -0.00174 -0.00030 -0.00196 2.65688 R5 2.05673 0.00001 0.00000 0.00006 0.00006 2.05678 R6 2.65980 0.00023 0.00146 -0.00037 0.00120 2.66100 R7 2.80305 0.00018 0.00075 -0.00019 0.00074 2.80379 R8 2.64928 -0.00029 -0.00070 -0.00052 -0.00117 2.64812 R9 2.84097 -0.00057 -0.00236 0.00007 -0.00251 2.83846 R10 2.63581 0.00038 0.00102 0.00060 0.00154 2.63735 R11 2.05863 0.00004 0.00038 -0.00008 0.00030 2.05894 R12 2.05678 0.00001 -0.00002 0.00010 0.00008 2.05686 R13 3.16616 0.00097 0.00706 0.00029 0.00732 3.17348 R14 2.70733 0.00017 0.00016 0.00007 0.00000 2.70734 R15 2.76663 0.00069 0.00105 0.00038 0.00142 2.76806 R16 3.48753 -0.00128 -0.00430 -0.00075 -0.00478 3.48275 R17 2.09460 0.00007 0.00062 0.00023 0.00084 2.09545 R18 2.09225 -0.00009 -0.00088 0.00046 -0.00042 2.09182 R19 2.10040 0.00037 0.00201 0.00038 0.00239 2.10279 R20 2.09217 -0.00054 -0.00333 0.00026 -0.00307 2.08910 A1 2.09832 -0.00005 -0.00027 -0.00012 -0.00042 2.09790 A2 2.09430 -0.00011 -0.00137 -0.00010 -0.00146 2.09284 A3 2.09056 0.00016 0.00164 0.00022 0.00188 2.09244 A4 2.10018 0.00002 -0.00001 -0.00014 0.00004 2.10022 A5 2.09136 -0.00011 -0.00119 0.00000 -0.00128 2.09007 A6 2.09161 0.00009 0.00120 0.00015 0.00125 2.09286 A7 2.08076 0.00007 0.00102 0.00025 0.00105 2.08181 A8 2.09333 -0.00005 0.00070 0.00041 0.00033 2.09366 A9 2.10861 -0.00002 -0.00166 -0.00066 -0.00133 2.10728 A10 2.09629 -0.00009 -0.00160 0.00018 -0.00145 2.09484 A11 2.08156 0.00005 0.00150 -0.00056 0.00157 2.08313 A12 2.10460 0.00004 0.00010 0.00040 -0.00005 2.10455 A13 2.09808 0.00007 0.00090 -0.00012 0.00092 2.09900 A14 2.09175 0.00006 0.00072 0.00014 0.00079 2.09254 A15 2.09335 -0.00014 -0.00162 -0.00002 -0.00171 2.09165 A16 2.09247 -0.00003 0.00001 -0.00002 -0.00006 2.09241 A17 2.09322 0.00015 0.00155 0.00013 0.00171 2.09493 A18 2.09748 -0.00012 -0.00157 -0.00011 -0.00164 2.09584 A19 2.08370 -0.00026 -0.00214 0.00065 -0.00083 2.08287 A20 1.91423 0.00006 -0.00192 -0.00019 -0.00255 1.91168 A21 1.77454 0.00013 0.00224 -0.00081 0.00320 1.77774 A22 1.80529 -0.00049 -0.00202 -0.00069 -0.00299 1.80231 A23 1.89844 0.00007 0.00232 0.00087 0.00347 1.90191 A24 1.97869 -0.00003 -0.00098 -0.00008 -0.00132 1.97737 A25 1.96089 0.00026 0.00551 -0.00121 0.00443 1.96531 A26 1.79384 0.00010 0.00055 0.00020 0.00065 1.79449 A27 1.91913 -0.00030 -0.00394 0.00015 -0.00391 1.91521 A28 1.90534 -0.00014 -0.00404 0.00022 -0.00380 1.90154 A29 1.98387 0.00016 -0.00295 0.00106 -0.00047 1.98339 A30 1.92181 -0.00024 -0.00420 -0.00007 -0.00458 1.91723 A31 1.95942 0.00002 0.00325 -0.00092 0.00183 1.96125 A32 1.89457 -0.00001 -0.00136 0.00036 -0.00139 1.89319 A33 1.86707 0.00000 0.00497 -0.00038 0.00402 1.87109 A34 1.82938 0.00007 0.00070 -0.00011 0.00077 1.83016 D1 0.00370 -0.00001 0.00084 -0.00039 0.00044 0.00414 D2 3.13594 0.00002 0.00110 0.00029 0.00141 3.13735 D3 -3.13639 -0.00001 0.00129 -0.00090 0.00037 -3.13602 D4 -0.00416 0.00001 0.00155 -0.00022 0.00134 -0.00282 D5 0.01398 -0.00003 -0.00191 -0.00078 -0.00271 0.01127 D6 -3.13304 -0.00003 -0.00246 -0.00066 -0.00313 -3.13616 D7 -3.12910 -0.00003 -0.00236 -0.00027 -0.00264 -3.13174 D8 0.00706 -0.00003 -0.00291 -0.00015 -0.00306 0.00400 D9 -0.02033 0.00005 0.00151 0.00117 0.00272 -0.01762 D10 3.08833 0.00004 0.00329 0.00103 0.00437 3.09269 D11 3.13062 0.00003 0.00126 0.00048 0.00176 3.13237 D12 -0.04390 0.00001 0.00304 0.00035 0.00341 -0.04050 D13 0.01948 -0.00005 -0.00284 -0.00079 -0.00366 0.01582 D14 -3.08135 -0.00010 -0.00387 -0.00147 -0.00534 -3.08669 D15 -3.08888 -0.00004 -0.00472 -0.00067 -0.00535 -3.09424 D16 0.09347 -0.00009 -0.00575 -0.00135 -0.00703 0.08644 D17 2.48254 0.00004 -0.00134 -0.00100 -0.00253 2.48001 D18 -1.67077 -0.00003 -0.00840 0.00016 -0.00806 -1.67882 D19 0.36030 -0.00009 -0.00815 -0.00058 -0.00891 0.35140 D20 -0.69252 0.00003 0.00054 -0.00112 -0.00081 -0.69333 D21 1.43736 -0.00004 -0.00652 0.00004 -0.00634 1.43102 D22 -2.81475 -0.00010 -0.00626 -0.00070 -0.00719 -2.82194 D23 -0.00203 0.00001 0.00180 -0.00037 0.00144 -0.00059 D24 3.14124 0.00002 0.00103 0.00132 0.00234 -3.13961 D25 3.09825 0.00007 0.00281 0.00030 0.00318 3.10144 D26 -0.04166 0.00007 0.00204 0.00198 0.00408 -0.03758 D27 0.82784 -0.00001 0.00340 0.00083 0.00432 0.83216 D28 2.81166 0.00014 0.00496 0.00158 0.00653 2.81819 D29 -1.30101 0.00014 0.00319 0.00083 0.00392 -1.29709 D30 -2.27280 -0.00007 0.00244 0.00016 0.00266 -2.27013 D31 -0.28898 0.00009 0.00399 0.00090 0.00488 -0.28410 D32 1.88154 0.00009 0.00222 0.00016 0.00226 1.88380 D33 -0.01479 0.00003 0.00060 0.00116 0.00176 -0.01303 D34 3.13225 0.00003 0.00114 0.00104 0.00216 3.13441 D35 3.12512 0.00002 0.00137 -0.00053 0.00087 3.12599 D36 -0.01103 0.00002 0.00191 -0.00065 0.00128 -0.00975 D37 -1.40212 0.00032 -0.01263 -0.00246 -0.01524 -1.41735 D38 0.50060 -0.00015 -0.01455 -0.00366 -0.01801 0.48260 D39 -1.12013 0.00021 0.01149 0.00176 0.01281 -1.10732 D40 3.06091 0.00015 0.01128 0.00135 0.01237 3.07329 D41 1.03390 0.00038 0.01735 0.00093 0.01807 1.05198 D42 0.38237 -0.00006 0.00820 0.00320 0.01164 0.39401 D43 -1.76253 0.00015 0.01670 0.00230 0.01887 -1.74366 D44 2.55524 0.00007 0.01408 0.00245 0.01666 2.57190 D45 2.36782 -0.00011 0.00625 0.00248 0.00902 2.37684 D46 0.22292 0.00010 0.01475 0.00158 0.01625 0.23917 D47 -1.74250 0.00002 0.01213 0.00173 0.01403 -1.72847 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.024327 0.001800 NO RMS Displacement 0.005926 0.001200 NO Predicted change in Energy=-1.911219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540796 -0.578744 -0.211808 2 6 0 -5.147370 -0.588281 -0.143951 3 6 0 -4.435738 0.614404 0.010518 4 6 0 -5.143518 1.830062 0.074418 5 6 0 -6.543039 1.831196 0.003382 6 6 0 -7.241439 0.630440 -0.131474 7 1 0 -7.085451 -1.515082 -0.326314 8 1 0 -4.610175 -1.533022 -0.203191 9 1 0 -7.088420 2.773204 0.051170 10 1 0 -8.328810 0.634181 -0.179634 11 8 0 -3.342928 3.121749 -0.818475 12 16 0 -2.114210 1.981293 -0.719598 13 8 0 -1.113016 2.423274 0.253993 14 6 0 -4.382035 3.121408 0.167819 15 1 0 -4.986498 4.008109 -0.111401 16 1 0 -3.944849 3.285912 1.171380 17 6 0 -2.958287 0.589159 0.144181 18 1 0 -2.675692 0.618622 1.220044 19 1 0 -2.517091 -0.349172 -0.239253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395110 0.000000 3 C 2.429877 1.405963 0.000000 4 C 2.799403 2.428184 1.408140 0.000000 5 C 2.419530 2.797047 2.433382 1.401323 0.000000 6 C 1.399815 2.422925 2.809338 2.425440 1.395624 7 H 1.089261 2.156009 3.416013 3.888660 3.405949 8 H 2.153606 1.088404 2.165072 3.416409 3.885434 9 H 3.406553 3.886558 3.420349 2.161644 1.089542 10 H 2.160837 3.408408 3.897763 3.411856 2.157619 11 O 4.928291 4.180348 2.858013 2.389108 3.547067 12 S 5.138707 4.016732 2.791227 3.135289 4.489962 13 O 6.220119 5.050132 3.791012 4.077878 5.467953 14 C 4.300638 3.800622 2.512507 1.502050 2.522225 15 H 4.844084 4.599319 3.440266 2.191592 2.678609 16 H 4.856719 4.264449 2.953901 2.181659 3.198595 17 C 3.784850 2.502292 1.483700 2.513949 3.796436 18 H 4.292192 3.070226 2.135588 2.978290 4.231664 19 H 4.030342 2.642843 2.161498 3.427180 4.584881 6 7 8 9 10 6 C 0.000000 7 H 2.159991 0.000000 8 H 3.407237 2.478401 0.000000 9 H 2.155971 4.304870 4.974935 0.000000 10 H 1.088443 2.487325 4.304133 2.483397 0.000000 11 O 4.677283 5.979039 4.863268 3.860890 5.608487 12 S 5.334715 6.090365 4.341305 5.095486 6.381812 13 O 6.396906 7.177561 5.300133 5.989077 7.446917 14 C 3.804036 5.389774 4.674763 2.731185 4.678039 15 H 4.061257 5.912481 5.554654 2.443255 4.749642 16 H 4.429048 5.929251 5.055119 3.376356 5.298682 17 C 4.292212 4.656466 2.711651 4.672976 5.380464 18 H 4.761596 5.137109 3.224499 5.047837 5.823838 19 H 4.826046 4.715595 2.404954 5.543521 5.894626 11 12 13 14 15 11 O 0.000000 12 S 1.679335 0.000000 13 O 2.571102 1.464792 0.000000 14 C 1.432662 2.688941 3.343846 0.000000 15 H 1.996725 3.567622 4.201081 1.108864 0.000000 16 H 2.085374 2.937529 3.099197 1.106946 1.803366 17 C 2.736543 1.842992 2.604048 2.905151 3.983489 18 H 3.296424 2.436052 2.575263 3.206669 4.312910 19 H 3.614526 2.413320 3.146613 3.960890 5.010012 16 17 18 19 16 H 0.000000 17 C 3.049741 0.000000 18 H 2.954246 1.112748 0.000000 19 H 4.152375 1.105505 1.758217 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 -3.000681 -0.928198 -0.158003 2 6 0 -1.728101 -1.488360 -0.043584 3 6 0 -0.605664 -0.665834 0.157209 4 6 0 -0.777430 0.730375 0.220080 5 6 0 -2.058802 1.285244 0.102122 6 6 0 -3.169084 0.459179 -0.078591 7 1 0 -3.866156 -1.572299 -0.308262 8 1 0 -1.606044 -2.568295 -0.102448 9 1 0 -2.189015 2.365951 0.149217 10 1 0 -4.163797 0.892887 -0.163159 11 8 0 1.419728 1.208055 -0.587479 12 16 0 2.093119 -0.325771 -0.468791 13 8 0 3.149438 -0.319665 0.545984 14 6 0 0.428128 1.614854 0.363186 15 1 0 0.234346 2.669421 0.080494 16 1 0 0.856001 1.589075 1.383769 17 6 0 0.735313 -1.273917 0.339913 18 1 0 0.965175 -1.362865 1.425022 19 1 0 0.784193 -2.308719 -0.046009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244280 0.6883348 0.5671054 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 341.0856780442 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000456 -0.000033 -0.000056 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789626795940E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000164644 0.000054960 -0.000005336 2 6 0.000166331 0.000037829 -0.000005126 3 6 -0.000013494 -0.000186348 -0.000080967 4 6 -0.000166211 -0.000059744 -0.000020303 5 6 0.000133162 0.000154285 -0.000022723 6 6 -0.000047566 -0.000181498 0.000008641 7 1 0.000022429 -0.000009652 0.000006697 8 1 -0.000025647 -0.000018346 0.000014337 9 1 -0.000023491 -0.000018408 -0.000000447 10 1 0.000005797 0.000023947 -0.000001581 11 8 0.000185573 -0.000215702 0.000032686 12 16 -0.000480698 -0.000327980 -0.000048268 13 8 0.000084277 0.000002023 0.000138036 14 6 0.000062297 0.000085580 0.000024580 15 1 -0.000001305 -0.000000725 -0.000007281 16 1 0.000039725 -0.000046940 0.000078205 17 6 0.000105123 0.000848599 -0.000166722 18 1 0.000035682 -0.000047293 0.000088721 19 1 0.000082658 -0.000094587 -0.000033150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848599 RMS 0.000160655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553812 RMS 0.000079549 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 27 28 29 DE= -2.64D-05 DEPred=-1.91D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 4.0384D+00 1.7460D-01 Trust test= 1.38D+00 RLast= 5.82D-02 DXMaxT set to 2.40D+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 --- 0.00107 0.00530 0.01615 0.01889 0.01959 Eigenvalues --- 0.02018 0.02097 0.02151 0.02165 0.02197 Eigenvalues --- 0.02296 0.04156 0.05236 0.06817 0.07442 Eigenvalues --- 0.07975 0.09757 0.11196 0.11330 0.12417 Eigenvalues --- 0.12711 0.15485 0.15873 0.16000 0.16010 Eigenvalues --- 0.16028 0.20943 0.22001 0.22592 0.22883 Eigenvalues --- 0.24623 0.28107 0.33652 0.33670 0.33684 Eigenvalues --- 0.33768 0.34555 0.36648 0.37225 0.37801 Eigenvalues --- 0.39173 0.39813 0.40234 0.42178 0.43120 Eigenvalues --- 0.45313 0.48475 0.51857 0.56662 0.62111 Eigenvalues --- 0.80846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.19821386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36283 -0.62552 0.75575 -0.88864 0.39557 Iteration 1 RMS(Cart)= 0.01800249 RMS(Int)= 0.00033931 Iteration 2 RMS(Cart)= 0.00024395 RMS(Int)= 0.00028070 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 0.00012 0.00036 0.00020 0.00061 2.63699 R2 2.64527 -0.00004 0.00014 -0.00045 -0.00020 2.64506 R3 2.05841 0.00000 0.00008 -0.00008 -0.00001 2.05840 R4 2.65688 -0.00003 -0.00045 -0.00043 -0.00095 2.65594 R5 2.05678 0.00000 0.00000 -0.00006 -0.00007 2.05672 R6 2.66100 -0.00002 0.00032 0.00031 0.00051 2.66151 R7 2.80379 0.00001 -0.00073 -0.00003 -0.00090 2.80289 R8 2.64812 -0.00005 -0.00069 0.00004 -0.00070 2.64742 R9 2.83846 0.00006 -0.00012 0.00017 0.00021 2.83868 R10 2.63735 0.00013 0.00035 0.00024 0.00065 2.63800 R11 2.05894 0.00000 -0.00006 0.00003 -0.00003 2.05890 R12 2.05686 -0.00001 0.00006 -0.00006 0.00000 2.05686 R13 3.17348 -0.00026 0.00106 -0.00064 0.00046 3.17394 R14 2.70734 0.00002 0.00024 0.00025 0.00072 2.70805 R15 2.76806 0.00015 -0.00037 0.00023 -0.00014 2.76792 R16 3.48275 -0.00055 0.00150 -0.00088 0.00040 3.48315 R17 2.09545 0.00000 -0.00007 -0.00010 -0.00017 2.09527 R18 2.09182 0.00008 -0.00038 0.00015 -0.00022 2.09160 R19 2.10279 0.00009 -0.00023 0.00025 0.00002 2.10281 R20 2.08910 0.00012 -0.00053 0.00020 -0.00034 2.08876 A1 2.09790 0.00000 0.00015 0.00015 0.00033 2.09823 A2 2.09284 -0.00002 -0.00015 -0.00027 -0.00043 2.09241 A3 2.09244 0.00003 0.00000 0.00011 0.00010 2.09254 A4 2.10022 -0.00002 -0.00070 -0.00008 -0.00093 2.09929 A5 2.09007 -0.00002 0.00030 -0.00018 0.00020 2.09027 A6 2.09286 0.00004 0.00041 0.00024 0.00073 2.09359 A7 2.08181 0.00001 0.00057 0.00005 0.00078 2.08260 A8 2.09366 0.00008 0.00344 0.00054 0.00462 2.09828 A9 2.10728 -0.00009 -0.00401 -0.00059 -0.00541 2.10187 A10 2.09484 0.00004 0.00018 0.00000 0.00023 2.09507 A11 2.08313 -0.00013 -0.00294 -0.00055 -0.00403 2.07910 A12 2.10455 0.00008 0.00271 0.00056 0.00375 2.10830 A13 2.09900 -0.00003 -0.00049 -0.00017 -0.00077 2.09822 A14 2.09254 0.00004 0.00020 0.00043 0.00068 2.09323 A15 2.09165 -0.00002 0.00029 -0.00026 0.00009 2.09173 A16 2.09241 -0.00001 0.00028 0.00004 0.00037 2.09277 A17 2.09493 0.00003 -0.00007 0.00017 0.00008 2.09501 A18 2.09584 -0.00002 -0.00022 -0.00021 -0.00045 2.09539 A19 2.08287 0.00000 0.00163 0.00019 0.00110 2.08396 A20 1.91168 -0.00002 0.00053 0.00034 0.00119 1.91287 A21 1.77774 0.00000 -0.00098 -0.00024 -0.00279 1.77495 A22 1.80231 -0.00010 -0.00067 -0.00067 -0.00108 1.80123 A23 1.90191 0.00001 -0.00204 -0.00014 -0.00246 1.89945 A24 1.97737 -0.00001 0.00068 0.00029 0.00118 1.97855 A25 1.96531 -0.00003 0.00072 -0.00018 0.00046 1.96577 A26 1.79449 0.00001 0.00056 -0.00014 0.00055 1.79504 A27 1.91521 0.00000 0.00019 -0.00006 0.00021 1.91542 A28 1.90154 0.00003 -0.00017 0.00023 0.00004 1.90158 A29 1.98339 0.00015 -0.00512 0.00018 -0.00617 1.97722 A30 1.91723 0.00000 0.00123 0.00024 0.00175 1.91898 A31 1.96125 -0.00006 0.00258 -0.00023 0.00276 1.96401 A32 1.89319 0.00001 0.00104 0.00031 0.00156 1.89475 A33 1.87109 -0.00011 0.00132 -0.00020 0.00169 1.87278 A34 1.83016 -0.00001 -0.00073 -0.00034 -0.00123 1.82893 D1 0.00414 0.00000 -0.00032 0.00078 0.00048 0.00462 D2 3.13735 0.00000 0.00071 -0.00109 -0.00038 3.13697 D3 -3.13602 0.00000 -0.00090 0.00158 0.00069 -3.13533 D4 -0.00282 0.00000 0.00013 -0.00029 -0.00016 -0.00298 D5 0.01127 -0.00001 -0.00007 -0.00001 -0.00006 0.01121 D6 -3.13616 0.00000 -0.00050 0.00029 -0.00021 -3.13638 D7 -3.13174 -0.00001 0.00051 -0.00081 -0.00028 -3.13203 D8 0.00400 0.00000 0.00008 -0.00051 -0.00043 0.00357 D9 -0.01762 0.00001 0.00044 -0.00043 -0.00004 -0.01766 D10 3.09269 0.00001 0.00032 -0.00063 -0.00031 3.09239 D11 3.13237 0.00002 -0.00059 0.00145 0.00082 3.13320 D12 -0.04050 0.00001 -0.00071 0.00124 0.00056 -0.03994 D13 0.01582 -0.00003 -0.00016 -0.00069 -0.00080 0.01502 D14 -3.08669 -0.00005 0.00160 -0.00108 0.00058 -3.08611 D15 -3.09424 -0.00002 -0.00017 -0.00050 -0.00072 -3.09496 D16 0.08644 -0.00004 0.00159 -0.00090 0.00066 0.08710 D17 2.48001 -0.00009 -0.02728 -0.00119 -0.02826 2.45175 D18 -1.67882 0.00003 -0.02864 -0.00049 -0.02923 -1.70805 D19 0.35140 -0.00001 -0.02724 -0.00089 -0.02795 0.32345 D20 -0.69333 -0.00009 -0.02731 -0.00139 -0.02841 -0.72174 D21 1.43102 0.00003 -0.02868 -0.00068 -0.02939 1.40164 D22 -2.82194 -0.00002 -0.02727 -0.00109 -0.02810 -2.85004 D23 -0.00059 0.00002 -0.00022 0.00147 0.00123 0.00065 D24 -3.13961 0.00000 0.00105 -0.00071 0.00035 -3.13925 D25 3.10144 0.00004 -0.00210 0.00184 -0.00035 3.10108 D26 -0.03758 0.00002 -0.00082 -0.00034 -0.00123 -0.03882 D27 0.83216 0.00000 0.01265 0.00134 0.01384 0.84600 D28 2.81819 0.00001 0.01245 0.00124 0.01365 2.83184 D29 -1.29709 0.00001 0.01332 0.00164 0.01501 -1.28209 D30 -2.27013 -0.00002 0.01446 0.00095 0.01532 -2.25481 D31 -0.28410 -0.00001 0.01426 0.00086 0.01513 -0.26897 D32 1.88380 -0.00001 0.01513 0.00126 0.01648 1.90029 D33 -0.01303 -0.00001 0.00035 -0.00112 -0.00079 -0.01382 D34 3.13441 -0.00001 0.00077 -0.00142 -0.00064 3.13377 D35 3.12599 0.00001 -0.00093 0.00106 0.00009 3.12608 D36 -0.00975 0.00001 -0.00051 0.00076 0.00024 -0.00951 D37 -1.41735 0.00007 -0.02361 -0.00118 -0.02464 -1.44199 D38 0.48260 -0.00005 -0.02461 -0.00193 -0.02668 0.45592 D39 -1.10732 -0.00003 0.00284 0.00011 0.00329 -1.10403 D40 3.07329 -0.00003 0.00269 -0.00009 0.00278 3.07607 D41 1.05198 -0.00006 0.00251 -0.00025 0.00237 1.05435 D42 0.39401 0.00012 0.03511 0.00257 0.03761 0.43162 D43 -1.74366 0.00001 0.03628 0.00191 0.03838 -1.70528 D44 2.57190 0.00007 0.03601 0.00226 0.03822 2.61012 D45 2.37684 0.00007 0.03512 0.00263 0.03757 2.41440 D46 0.23917 -0.00004 0.03628 0.00197 0.03834 0.27750 D47 -1.72847 0.00001 0.03601 0.00232 0.03818 -1.69029 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.099021 0.001800 NO RMS Displacement 0.018045 0.001200 NO Predicted change in Energy=-2.150060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540585 -0.579081 -0.220202 2 6 0 -5.147164 -0.588724 -0.145928 3 6 0 -4.437748 0.613766 0.015530 4 6 0 -5.146241 1.829296 0.079913 5 6 0 -6.544993 1.830739 0.001421 6 6 0 -7.242015 0.629528 -0.139948 7 1 0 -7.084249 -1.515393 -0.339493 8 1 0 -4.609492 -1.533175 -0.204809 9 1 0 -7.091218 2.772238 0.049214 10 1 0 -8.329141 0.633088 -0.193336 11 8 0 -3.349758 3.121591 -0.815815 12 16 0 -2.127055 1.972462 -0.741807 13 8 0 -1.096338 2.411799 0.201594 14 6 0 -4.380222 3.117581 0.180043 15 1 0 -4.983163 4.009400 -0.085468 16 1 0 -3.933451 3.270726 1.181047 17 6 0 -2.961384 0.596411 0.156953 18 1 0 -2.682295 0.655250 1.232539 19 1 0 -2.512850 -0.348790 -0.199643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395433 0.000000 3 C 2.429070 1.405462 0.000000 4 C 2.799025 2.428544 1.408411 0.000000 5 C 2.419994 2.798114 2.433456 1.400953 0.000000 6 C 1.399707 2.423339 2.808618 2.424881 1.395970 7 H 1.089257 2.156034 3.415162 3.888280 3.406409 8 H 2.153986 1.088369 2.165041 3.416925 3.886466 9 H 3.406922 3.887607 3.420678 2.161716 1.089525 10 H 2.160789 3.408819 3.897043 3.411221 2.157657 11 O 4.922510 4.176824 2.857279 2.387407 3.541709 12 S 5.124616 4.004473 2.785482 3.132285 4.482260 13 O 6.226002 5.053029 3.799021 4.093389 5.483205 14 C 4.300311 3.798836 2.509873 1.502162 2.524699 15 H 4.847461 4.601445 3.440641 2.192441 2.682057 16 H 4.856095 4.257853 2.944857 2.181989 3.207059 17 C 3.786120 2.504779 1.483223 2.509889 3.793417 18 H 4.303537 3.085971 2.136456 2.962762 4.221121 19 H 4.034365 2.645763 2.162878 3.428842 4.587913 6 7 8 9 10 6 C 0.000000 7 H 2.159953 0.000000 8 H 3.407590 2.478483 0.000000 9 H 2.156322 4.305220 4.975950 0.000000 10 H 1.088442 2.487386 4.304488 2.483394 0.000000 11 O 4.670850 5.972849 4.860772 3.856015 5.601284 12 S 5.322454 6.074600 4.329012 5.090017 6.368721 13 O 6.408001 7.181274 5.298135 6.007639 7.458768 14 C 3.805609 5.389447 4.672281 2.736034 4.680394 15 H 4.065577 5.916285 5.556439 2.447980 4.754649 16 H 4.434810 5.928449 5.045304 3.391316 5.307368 17 C 4.291043 4.658776 2.717033 4.669193 5.379300 18 H 4.761871 5.153656 3.251040 5.031947 5.824129 19 H 4.829665 4.719979 2.408049 5.546548 5.898590 11 12 13 14 15 11 O 0.000000 12 S 1.679576 0.000000 13 O 2.572319 1.464718 0.000000 14 C 1.433041 2.690328 3.358941 0.000000 15 H 1.997405 3.568928 4.212142 1.108772 0.000000 16 H 2.085761 2.940395 3.121906 1.106827 1.803218 17 C 2.733797 1.843201 2.603080 2.893084 3.974274 18 H 3.274767 2.437495 2.581390 3.170769 4.275682 19 H 3.622654 2.414744 3.128634 3.955624 5.010918 16 17 18 19 16 H 0.000000 17 C 3.024177 0.000000 18 H 2.899786 1.112761 0.000000 19 H 4.126173 1.105326 1.757257 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 -2.995598 -0.933106 -0.167075 2 6 0 -1.722719 -1.490663 -0.040028 3 6 0 -0.604912 -0.664764 0.169068 4 6 0 -0.780188 0.731477 0.227465 5 6 0 -2.061012 1.283599 0.095860 6 6 0 -3.167771 0.453977 -0.092671 7 1 0 -3.858232 -1.579627 -0.323132 8 1 0 -1.597935 -2.570470 -0.094738 9 1 0 -2.194350 2.364069 0.139115 10 1 0 -4.162602 0.885327 -0.187304 11 8 0 1.415514 1.212895 -0.576799 12 16 0 2.083397 -0.324893 -0.476217 13 8 0 3.163452 -0.327728 0.513164 14 6 0 0.425915 1.614012 0.378923 15 1 0 0.234033 2.671434 0.106131 16 1 0 0.854669 1.577962 1.398696 17 6 0 0.738307 -1.262129 0.366226 18 1 0 0.972845 -1.318916 1.452506 19 1 0 0.793364 -2.307254 0.010658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255160 0.6888280 0.5676247 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 341.1145965115 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000378 -0.000529 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789640688132E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106624 0.000064579 -0.000006879 2 6 0.000088874 0.000006876 0.000050002 3 6 -0.000044240 -0.000208453 0.000076879 4 6 -0.000245342 0.000064474 -0.000005293 5 6 0.000120079 0.000106057 0.000062351 6 6 0.000009428 -0.000114402 -0.000023975 7 1 0.000005559 -0.000007103 -0.000006231 8 1 -0.000009043 0.000001391 -0.000010902 9 1 0.000004956 -0.000019259 -0.000019351 10 1 0.000001366 0.000009831 -0.000003210 11 8 0.000104359 0.000002835 0.000082562 12 16 -0.000293806 -0.000344959 0.000198770 13 8 0.000054873 0.000070738 0.000035158 14 6 -0.000015612 0.000109798 -0.000148070 15 1 0.000002244 -0.000045744 -0.000040321 16 1 0.000015541 -0.000028846 0.000069379 17 6 0.000232238 0.000510204 -0.000242925 18 1 0.000040335 -0.000057778 -0.000006145 19 1 0.000034817 -0.000120239 -0.000061800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510204 RMS 0.000125629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391716 RMS 0.000056263 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 27 28 29 30 DE= -1.39D-06 DEPred=-2.15D-06 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0384D+00 3.8461D-01 Trust test= 6.46D-01 RLast= 1.28D-01 DXMaxT set to 2.40D+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 --- 0.00106 0.00574 0.01602 0.01889 0.01967 Eigenvalues --- 0.02018 0.02102 0.02151 0.02183 0.02198 Eigenvalues --- 0.02297 0.04087 0.05321 0.06790 0.07476 Eigenvalues --- 0.07968 0.09742 0.11277 0.11428 0.12359 Eigenvalues --- 0.12823 0.15337 0.15875 0.16000 0.16012 Eigenvalues --- 0.16026 0.20765 0.22000 0.22568 0.22869 Eigenvalues --- 0.24634 0.27743 0.33648 0.33666 0.33684 Eigenvalues --- 0.33768 0.34289 0.36574 0.37219 0.37750 Eigenvalues --- 0.39208 0.39817 0.40064 0.42188 0.43011 Eigenvalues --- 0.45121 0.48475 0.51793 0.56329 0.60126 Eigenvalues --- 0.80731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.60822474D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63417 0.55938 -0.34675 0.16976 -0.01655 Iteration 1 RMS(Cart)= 0.00835298 RMS(Int)= 0.00004454 Iteration 2 RMS(Cart)= 0.00005144 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63699 0.00008 -0.00002 0.00006 0.00003 2.63702 R2 2.64506 -0.00004 -0.00007 -0.00014 -0.00021 2.64485 R3 2.05840 0.00000 0.00002 -0.00002 0.00000 2.05839 R4 2.65594 -0.00003 0.00023 -0.00007 0.00017 2.65611 R5 2.05672 -0.00001 0.00005 -0.00003 0.00002 2.05674 R6 2.66151 0.00015 -0.00017 0.00026 0.00009 2.66160 R7 2.80289 0.00013 0.00054 0.00005 0.00060 2.80348 R8 2.64742 -0.00011 0.00011 -0.00007 0.00005 2.64747 R9 2.83868 0.00005 -0.00032 0.00025 -0.00008 2.83859 R10 2.63800 0.00007 -0.00005 0.00006 0.00001 2.63801 R11 2.05890 -0.00002 0.00003 -0.00004 -0.00001 2.05890 R12 2.05686 0.00000 0.00002 -0.00003 -0.00001 2.05685 R13 3.17394 -0.00005 -0.00016 -0.00012 -0.00027 3.17367 R14 2.70805 -0.00004 -0.00016 -0.00016 -0.00033 2.70772 R15 2.76792 0.00008 0.00028 0.00003 0.00031 2.76823 R16 3.48315 -0.00039 -0.00089 -0.00078 -0.00166 3.48149 R17 2.09527 -0.00003 0.00015 -0.00009 0.00006 2.09534 R18 2.09160 0.00007 0.00023 0.00005 0.00028 2.09188 R19 2.10281 0.00000 0.00029 -0.00001 0.00029 2.10310 R20 2.08876 0.00014 0.00004 0.00035 0.00039 2.08916 A1 2.09823 0.00001 -0.00019 0.00006 -0.00013 2.09810 A2 2.09241 -0.00002 0.00002 -0.00009 -0.00006 2.09235 A3 2.09254 0.00000 0.00017 0.00002 0.00019 2.09273 A4 2.09929 -0.00002 0.00041 -0.00004 0.00037 2.09966 A5 2.09027 0.00000 -0.00021 -0.00009 -0.00030 2.08996 A6 2.09359 0.00002 -0.00019 0.00013 -0.00006 2.09353 A7 2.08260 -0.00002 -0.00028 -0.00002 -0.00031 2.08229 A8 2.09828 0.00005 -0.00202 0.00012 -0.00193 2.09635 A9 2.10187 -0.00003 0.00231 -0.00010 0.00225 2.10412 A10 2.09507 0.00003 -0.00013 0.00001 -0.00012 2.09494 A11 2.07910 -0.00006 0.00188 -0.00002 0.00189 2.08098 A12 2.10830 0.00002 -0.00171 0.00002 -0.00172 2.10658 A13 2.09822 -0.00002 0.00038 -0.00005 0.00033 2.09855 A14 2.09323 0.00002 -0.00017 0.00012 -0.00005 2.09317 A15 2.09173 0.00000 -0.00021 -0.00007 -0.00028 2.09146 A16 2.09277 0.00002 -0.00018 0.00005 -0.00013 2.09264 A17 2.09501 0.00000 0.00016 0.00003 0.00019 2.09520 A18 2.09539 -0.00002 0.00002 -0.00008 -0.00006 2.09533 A19 2.08396 0.00001 -0.00094 0.00068 -0.00019 2.08377 A20 1.91287 -0.00003 -0.00089 -0.00001 -0.00091 1.91196 A21 1.77495 0.00008 0.00152 0.00004 0.00168 1.77663 A22 1.80123 0.00004 0.00008 0.00047 0.00053 1.80175 A23 1.89945 0.00002 0.00138 0.00027 0.00167 1.90112 A24 1.97855 -0.00001 -0.00053 -0.00005 -0.00059 1.97795 A25 1.96577 -0.00005 -0.00027 -0.00024 -0.00051 1.96526 A26 1.79504 0.00002 -0.00034 -0.00013 -0.00048 1.79456 A27 1.91542 -0.00001 -0.00021 -0.00013 -0.00034 1.91508 A28 1.90158 0.00004 -0.00002 0.00029 0.00027 1.90184 A29 1.97722 0.00005 0.00320 0.00017 0.00345 1.98067 A30 1.91898 0.00001 -0.00104 0.00011 -0.00095 1.91803 A31 1.96401 -0.00003 -0.00148 -0.00020 -0.00170 1.96231 A32 1.89475 -0.00002 -0.00091 0.00051 -0.00041 1.89434 A33 1.87278 0.00000 -0.00058 -0.00024 -0.00085 1.87192 A34 1.82893 -0.00001 0.00061 -0.00037 0.00025 1.82918 D1 0.00462 0.00000 -0.00022 -0.00001 -0.00023 0.00439 D2 3.13697 0.00002 0.00037 -0.00013 0.00024 3.13720 D3 -3.13533 -0.00001 -0.00043 0.00010 -0.00032 -3.13565 D4 -0.00298 0.00001 0.00016 -0.00001 0.00014 -0.00284 D5 0.01121 0.00000 -0.00031 0.00008 -0.00023 0.01098 D6 -3.13638 -0.00001 -0.00031 0.00010 -0.00021 -3.13659 D7 -3.13203 0.00001 -0.00011 -0.00003 -0.00014 -3.13217 D8 0.00357 0.00000 -0.00011 -0.00001 -0.00012 0.00345 D9 -0.01766 0.00001 0.00039 0.00005 0.00044 -0.01721 D10 3.09239 0.00004 0.00074 0.00013 0.00087 3.09326 D11 3.13320 -0.00001 -0.00019 0.00017 -0.00002 3.13318 D12 -0.03994 0.00002 0.00016 0.00025 0.00040 -0.03954 D13 0.01502 -0.00001 -0.00004 -0.00016 -0.00020 0.01482 D14 -3.08611 0.00001 -0.00111 -0.00037 -0.00149 -3.08759 D15 -3.09496 -0.00005 -0.00031 -0.00024 -0.00055 -3.09551 D16 0.08710 -0.00003 -0.00139 -0.00045 -0.00184 0.08526 D17 2.45175 0.00001 0.01373 -0.00025 0.01347 2.46523 D18 -1.70805 0.00002 0.01403 0.00060 0.01464 -1.69341 D19 0.32345 -0.00001 0.01322 0.00009 0.01330 0.33675 D20 -0.72174 0.00005 0.01404 -0.00017 0.01386 -0.70788 D21 1.40164 0.00006 0.01434 0.00069 0.01502 1.41666 D22 -2.85004 0.00003 0.01353 0.00017 0.01368 -2.83636 D23 0.00065 0.00000 -0.00049 0.00023 -0.00027 0.00038 D24 -3.13925 0.00002 0.00017 -0.00003 0.00014 -3.13911 D25 3.10108 -0.00001 0.00068 0.00044 0.00113 3.10221 D26 -0.03882 0.00000 0.00134 0.00019 0.00153 -0.03728 D27 0.84600 -0.00006 -0.00577 -0.00040 -0.00615 0.83985 D28 2.83184 -0.00003 -0.00562 -0.00041 -0.00603 2.82581 D29 -1.28209 -0.00003 -0.00629 -0.00026 -0.00656 -1.28864 D30 -2.25481 -0.00005 -0.00689 -0.00061 -0.00748 -2.26229 D31 -0.26897 -0.00002 -0.00674 -0.00062 -0.00736 -0.27634 D32 1.90029 -0.00001 -0.00741 -0.00047 -0.00789 1.89240 D33 -0.01382 0.00000 0.00066 -0.00019 0.00048 -0.01334 D34 3.13377 0.00001 0.00066 -0.00021 0.00046 3.13422 D35 3.12608 -0.00001 0.00000 0.00007 0.00007 3.12615 D36 -0.00951 -0.00001 0.00000 0.00004 0.00005 -0.00946 D37 -1.44199 -0.00007 0.01155 -0.00235 0.00919 -1.43280 D38 0.45592 -0.00001 0.01202 -0.00182 0.01022 0.46613 D39 -1.10403 0.00004 -0.00134 0.00160 0.00024 -1.10379 D40 3.07607 0.00003 -0.00119 0.00160 0.00040 3.07647 D41 1.05435 -0.00002 -0.00091 0.00140 0.00049 1.05484 D42 0.43162 -0.00001 -0.01761 0.00126 -0.01636 0.41527 D43 -1.70528 -0.00004 -0.01778 0.00064 -0.01716 -1.72244 D44 2.61012 -0.00001 -0.01777 0.00094 -0.01683 2.59329 D45 2.41440 -0.00001 -0.01801 0.00142 -0.01659 2.39782 D46 0.27750 -0.00004 -0.01818 0.00079 -0.01739 0.26011 D47 -1.69029 -0.00001 -0.01817 0.00110 -0.01706 -1.70735 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.044547 0.001800 NO RMS Displacement 0.008352 0.001200 NO Predicted change in Energy=-2.915804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540800 -0.578974 -0.215830 2 6 0 -5.147215 -0.588574 -0.144332 3 6 0 -4.436891 0.614007 0.013203 4 6 0 -5.145145 1.829764 0.077024 5 6 0 -6.544093 1.831040 0.001624 6 6 0 -7.241778 0.629821 -0.136398 7 1 0 -7.084698 -1.515493 -0.332381 8 1 0 -4.609993 -1.533320 -0.202794 9 1 0 -7.090176 2.772645 0.048834 10 1 0 -8.328994 0.633722 -0.187778 11 8 0 -3.345988 3.122737 -0.815686 12 16 0 -2.121345 1.976569 -0.731804 13 8 0 -1.103166 2.416340 0.225167 14 6 0 -4.381273 3.119446 0.174907 15 1 0 -4.984810 4.008968 -0.097011 16 1 0 -3.939503 3.277194 1.177581 17 6 0 -2.959846 0.593501 0.150350 18 1 0 -2.678742 0.638004 1.226258 19 1 0 -2.514906 -0.348687 -0.219129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395451 0.000000 3 C 2.429422 1.405552 0.000000 4 C 2.799220 2.428448 1.408461 0.000000 5 C 2.419806 2.797696 2.433435 1.400979 0.000000 6 C 1.399594 2.423168 2.808918 2.425135 1.395973 7 H 1.089255 2.156010 3.415418 3.888472 3.406332 8 H 2.153825 1.088380 2.165094 3.416873 3.886059 9 H 3.406642 3.887184 3.420659 2.161704 1.089521 10 H 2.160800 3.408755 3.897339 3.411382 2.157618 11 O 4.926389 4.179589 2.858470 2.388656 3.544623 12 S 5.131141 4.010108 2.788075 3.133547 4.485509 13 O 6.223684 5.051768 3.795662 4.087005 5.476881 14 C 4.300528 3.799736 2.511268 1.502119 2.523451 15 H 4.846074 4.600653 3.440658 2.192015 2.680385 16 H 4.855756 4.260303 2.948853 2.181709 3.202831 17 C 3.785765 2.503742 1.483540 2.511823 3.794792 18 H 4.298388 3.078371 2.136156 2.970551 4.226582 19 H 4.032476 2.644275 2.162125 3.428048 4.586315 6 7 8 9 10 6 C 0.000000 7 H 2.159967 0.000000 8 H 3.407328 2.478160 0.000000 9 H 2.156151 4.305053 4.975536 0.000000 10 H 1.088437 2.487631 4.304331 2.483072 0.000000 11 O 4.674744 5.977015 4.863354 3.858613 5.605338 12 S 5.327951 6.081850 4.335036 5.092387 6.374488 13 O 6.403509 7.179755 5.299132 6.000194 7.453914 14 C 3.804948 5.389667 4.673672 2.733920 4.679195 15 H 4.063753 5.914778 5.555955 2.445880 4.752272 16 H 4.431720 5.928076 5.049360 3.384580 5.302809 17 C 4.291676 4.657820 2.714971 4.671038 5.379935 18 H 4.762162 5.145809 3.238297 5.040215 5.824505 19 H 4.827798 4.717760 2.406868 5.545053 5.896586 11 12 13 14 15 11 O 0.000000 12 S 1.679431 0.000000 13 O 2.571502 1.464882 0.000000 14 C 1.432864 2.689901 3.353039 0.000000 15 H 1.996907 3.568339 4.208019 1.108804 0.000000 16 H 2.085481 2.939910 3.113353 1.106978 1.803537 17 C 2.734843 1.842323 2.602997 2.898526 3.978326 18 H 3.284608 2.436484 2.578197 3.187711 4.293296 19 H 3.619028 2.413408 3.136205 3.958098 5.010439 16 17 18 19 16 H 0.000000 17 C 3.035973 0.000000 18 H 2.925271 1.112914 0.000000 19 H 4.138512 1.105534 1.757710 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 -2.998146 -0.930928 -0.162496 2 6 0 -1.725249 -1.489740 -0.041068 3 6 0 -0.605397 -0.665336 0.163551 4 6 0 -0.779090 0.731078 0.223708 5 6 0 -2.060035 1.284367 0.098039 6 6 0 -3.168528 0.456182 -0.086604 7 1 0 -3.861972 -1.576612 -0.315386 8 1 0 -1.601994 -2.569664 -0.097150 9 1 0 -2.192211 2.364926 0.142501 10 1 0 -4.163181 0.888836 -0.177005 11 8 0 1.418320 1.211412 -0.580250 12 16 0 2.087640 -0.325141 -0.472984 13 8 0 3.157389 -0.324995 0.527775 14 6 0 0.426654 1.614531 0.372218 15 1 0 0.234019 2.670646 0.094806 16 1 0 0.854168 1.582841 1.392820 17 6 0 0.737195 -1.267251 0.353382 18 1 0 0.969613 -1.339781 1.439337 19 1 0 0.789222 -2.307687 -0.016740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250848 0.6885648 0.5673052 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 341.0956511550 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000178 0.000248 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673332018E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000043916 0.000013856 0.000000318 2 6 0.000052034 0.000016273 0.000009975 3 6 -0.000002526 -0.000066685 -0.000013181 4 6 -0.000122208 -0.000050202 -0.000007167 5 6 0.000060729 0.000059715 0.000015909 6 6 -0.000014471 -0.000050359 -0.000008755 7 1 -0.000000171 -0.000003707 -0.000002408 8 1 -0.000004165 0.000001500 0.000000287 9 1 0.000001788 -0.000006903 -0.000006403 10 1 -0.000001780 0.000001570 0.000000999 11 8 0.000057592 -0.000121867 0.000044478 12 16 -0.000199075 -0.000132448 0.000056218 13 8 0.000021798 0.000007435 0.000026201 14 6 0.000078271 0.000096131 -0.000050951 15 1 -0.000004481 -0.000015830 -0.000007742 16 1 0.000002079 -0.000029203 0.000039430 17 6 0.000047222 0.000422019 -0.000057231 18 1 0.000018808 -0.000045936 -0.000007925 19 1 0.000052473 -0.000095362 -0.000032052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422019 RMS 0.000077142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252548 RMS 0.000035418 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 27 28 29 30 31 DE= -3.26D-06 DEPred=-2.92D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 4.0384D+00 1.7560D-01 Trust test= 1.12D+00 RLast= 5.85D-02 DXMaxT set to 2.40D+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 1 0 1 0 Eigenvalues --- 0.00113 0.00596 0.01466 0.01871 0.01972 Eigenvalues --- 0.02017 0.02107 0.02152 0.02184 0.02202 Eigenvalues --- 0.02298 0.04166 0.05127 0.06806 0.07418 Eigenvalues --- 0.07755 0.09778 0.11129 0.11333 0.12324 Eigenvalues --- 0.12786 0.15013 0.15935 0.16000 0.16013 Eigenvalues --- 0.16030 0.20437 0.22000 0.22551 0.22883 Eigenvalues --- 0.24626 0.27679 0.31417 0.33657 0.33682 Eigenvalues --- 0.33686 0.33774 0.35936 0.36711 0.37415 Eigenvalues --- 0.38127 0.39751 0.39946 0.41379 0.42901 Eigenvalues --- 0.44368 0.48474 0.49894 0.53137 0.57811 Eigenvalues --- 0.80802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.30104137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85428 -0.38651 -0.51316 0.01900 0.02639 Iteration 1 RMS(Cart)= 0.00072427 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63702 0.00004 0.00021 0.00003 0.00024 2.63726 R2 2.64485 -0.00001 -0.00016 0.00000 -0.00016 2.64469 R3 2.05839 0.00000 0.00000 0.00002 0.00002 2.05841 R4 2.65611 -0.00002 -0.00016 -0.00009 -0.00025 2.65586 R5 2.05674 0.00000 -0.00001 -0.00002 -0.00003 2.05671 R6 2.66160 0.00000 0.00023 -0.00005 0.00017 2.66178 R7 2.80348 0.00002 0.00008 0.00000 0.00008 2.80356 R8 2.64747 -0.00004 -0.00022 -0.00007 -0.00029 2.64718 R9 2.83859 0.00005 0.00018 0.00002 0.00021 2.83880 R10 2.63801 0.00005 0.00022 0.00003 0.00026 2.63827 R11 2.05890 -0.00001 -0.00004 0.00000 -0.00004 2.05885 R12 2.05685 0.00000 -0.00001 0.00002 0.00001 2.05685 R13 3.17367 -0.00012 -0.00059 0.00018 -0.00041 3.17325 R14 2.70772 -0.00004 0.00007 -0.00013 -0.00005 2.70767 R15 2.76823 0.00003 0.00013 0.00000 0.00014 2.76836 R16 3.48149 -0.00025 -0.00101 -0.00023 -0.00125 3.48024 R17 2.09534 -0.00001 -0.00008 -0.00001 -0.00009 2.09525 R18 2.09188 0.00003 0.00020 -0.00003 0.00017 2.09206 R19 2.10310 0.00000 0.00013 -0.00008 0.00005 2.10315 R20 2.08916 0.00011 0.00040 0.00018 0.00058 2.08974 A1 2.09810 0.00000 0.00006 -0.00001 0.00005 2.09815 A2 2.09235 0.00000 -0.00017 0.00003 -0.00013 2.09222 A3 2.09273 0.00000 0.00010 -0.00002 0.00008 2.09281 A4 2.09966 -0.00001 -0.00011 0.00003 -0.00008 2.09958 A5 2.08996 0.00000 -0.00010 0.00002 -0.00007 2.08989 A6 2.09353 0.00001 0.00020 -0.00005 0.00015 2.09368 A7 2.08229 0.00000 0.00002 -0.00003 0.00000 2.08229 A8 2.09635 0.00002 0.00040 -0.00006 0.00035 2.09670 A9 2.10412 -0.00002 -0.00041 0.00009 -0.00034 2.10378 A10 2.09494 0.00003 0.00010 0.00005 0.00015 2.09509 A11 2.08098 -0.00006 -0.00030 -0.00011 -0.00042 2.08057 A12 2.10658 0.00003 0.00021 0.00006 0.00028 2.10686 A13 2.09855 -0.00002 -0.00013 0.00000 -0.00013 2.09842 A14 2.09317 0.00001 0.00023 -0.00004 0.00019 2.09336 A15 2.09146 0.00001 -0.00010 0.00004 -0.00005 2.09140 A16 2.09264 0.00000 0.00005 -0.00004 0.00002 2.09266 A17 2.09520 0.00000 0.00011 -0.00001 0.00010 2.09530 A18 2.09533 0.00000 -0.00016 0.00005 -0.00011 2.09521 A19 2.08377 0.00002 0.00029 -0.00003 0.00027 2.08404 A20 1.91196 -0.00001 -0.00011 0.00013 0.00001 1.91197 A21 1.77663 0.00000 -0.00003 -0.00011 -0.00015 1.77647 A22 1.80175 -0.00001 0.00013 0.00001 0.00014 1.80189 A23 1.90112 0.00000 0.00011 -0.00012 -0.00001 1.90111 A24 1.97795 -0.00001 0.00012 -0.00010 0.00003 1.97798 A25 1.96526 -0.00002 -0.00058 0.00000 -0.00059 1.96467 A26 1.79456 0.00002 -0.00023 0.00021 -0.00002 1.79453 A27 1.91508 0.00001 0.00008 0.00012 0.00021 1.91529 A28 1.90184 0.00002 0.00054 -0.00009 0.00045 1.90229 A29 1.98067 0.00005 0.00031 0.00005 0.00035 1.98102 A30 1.91803 0.00001 0.00028 -0.00006 0.00022 1.91825 A31 1.96231 -0.00002 -0.00041 -0.00003 -0.00043 1.96188 A32 1.89434 0.00001 0.00042 0.00020 0.00063 1.89496 A33 1.87192 -0.00003 -0.00026 0.00003 -0.00022 1.87170 A34 1.82918 -0.00002 -0.00039 -0.00020 -0.00059 1.82859 D1 0.00439 0.00000 -0.00001 -0.00002 -0.00003 0.00436 D2 3.13720 0.00001 -0.00005 0.00013 0.00009 3.13729 D3 -3.13565 0.00000 -0.00001 -0.00012 -0.00012 -3.13577 D4 -0.00284 0.00000 -0.00004 0.00004 0.00000 -0.00284 D5 0.01098 0.00000 -0.00008 -0.00012 -0.00020 0.01078 D6 -3.13659 0.00000 -0.00011 -0.00003 -0.00014 -3.13672 D7 -3.13217 0.00000 -0.00009 -0.00002 -0.00011 -3.13227 D8 0.00345 0.00000 -0.00012 0.00007 -0.00005 0.00341 D9 -0.01721 0.00001 0.00022 0.00010 0.00032 -0.01690 D10 3.09326 0.00001 0.00037 0.00014 0.00051 3.09377 D11 3.13318 0.00000 0.00025 -0.00005 0.00020 3.13338 D12 -0.03954 0.00001 0.00041 -0.00001 0.00040 -0.03914 D13 0.01482 -0.00001 -0.00032 -0.00005 -0.00038 0.01445 D14 -3.08759 -0.00001 -0.00076 0.00007 -0.00069 -3.08829 D15 -3.09551 -0.00002 -0.00050 -0.00009 -0.00058 -3.09609 D16 0.08526 -0.00002 -0.00094 0.00004 -0.00090 0.08436 D17 2.46523 -0.00003 -0.00065 0.00000 -0.00065 2.46457 D18 -1.69341 0.00002 0.00031 0.00025 0.00056 -1.69285 D19 0.33675 -0.00001 -0.00024 -0.00006 -0.00029 0.33646 D20 -0.70788 -0.00002 -0.00049 0.00003 -0.00045 -0.70833 D21 1.41666 0.00003 0.00048 0.00029 0.00076 1.41742 D22 -2.83636 0.00000 -0.00007 -0.00002 -0.00009 -2.83645 D23 0.00038 0.00001 0.00023 -0.00008 0.00015 0.00053 D24 -3.13911 0.00001 0.00015 0.00019 0.00034 -3.13877 D25 3.10221 0.00000 0.00067 -0.00021 0.00046 3.10267 D26 -0.03728 0.00000 0.00059 0.00006 0.00065 -0.03664 D27 0.83985 -0.00002 0.00066 0.00005 0.00071 0.84056 D28 2.82581 -0.00001 0.00051 0.00018 0.00069 2.82650 D29 -1.28864 -0.00001 0.00086 -0.00002 0.00085 -1.28780 D30 -2.26229 -0.00002 0.00022 0.00018 0.00040 -2.26190 D31 -0.27634 -0.00001 0.00007 0.00030 0.00038 -0.27596 D32 1.89240 -0.00001 0.00042 0.00011 0.00053 1.89293 D33 -0.01334 0.00000 -0.00003 0.00017 0.00014 -0.01320 D34 3.13422 0.00000 0.00000 0.00008 0.00008 3.13430 D35 3.12615 0.00000 0.00005 -0.00010 -0.00005 3.12610 D36 -0.00946 0.00000 0.00008 -0.00019 -0.00011 -0.00958 D37 -1.43280 0.00001 -0.00181 0.00043 -0.00138 -1.43418 D38 0.46613 -0.00001 -0.00172 0.00043 -0.00129 0.46484 D39 -1.10379 -0.00001 0.00069 -0.00038 0.00031 -1.10348 D40 3.07647 0.00000 0.00062 -0.00033 0.00030 3.07677 D41 1.05484 -0.00004 0.00009 -0.00038 -0.00029 1.05454 D42 0.41527 0.00004 0.00170 -0.00026 0.00144 0.41671 D43 -1.72244 -0.00001 0.00083 -0.00037 0.00047 -1.72197 D44 2.59329 0.00001 0.00120 -0.00024 0.00096 2.59424 D45 2.39782 0.00003 0.00161 -0.00016 0.00145 2.39926 D46 0.26011 -0.00002 0.00074 -0.00026 0.00047 0.26058 D47 -1.70735 0.00000 0.00111 -0.00014 0.00097 -1.70638 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003454 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-1.934357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540831 -0.578969 -0.215723 2 6 0 -5.147137 -0.588519 -0.143831 3 6 0 -4.437036 0.614074 0.013442 4 6 0 -5.145495 1.829830 0.077002 5 6 0 -6.544268 1.831156 0.001160 6 6 0 -7.241870 0.629735 -0.136902 7 1 0 -7.084555 -1.515609 -0.332194 8 1 0 -4.609954 -1.533295 -0.201915 9 1 0 -7.090478 2.772688 0.047841 10 1 0 -8.329070 0.633661 -0.188705 11 8 0 -3.345985 3.122848 -0.815083 12 16 0 -2.121878 1.976335 -0.732452 13 8 0 -1.102364 2.415822 0.223339 14 6 0 -4.381216 3.119350 0.175524 15 1 0 -4.984463 4.009152 -0.095927 16 1 0 -3.939474 3.275849 1.178506 17 6 0 -2.959921 0.594320 0.150404 18 1 0 -2.678466 0.638527 1.226258 19 1 0 -2.514899 -0.348243 -0.218941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395580 0.000000 3 C 2.429366 1.405421 0.000000 4 C 2.799101 2.428412 1.408552 0.000000 5 C 2.419867 2.797825 2.433488 1.400827 0.000000 6 C 1.399512 2.423241 2.808904 2.425030 1.396110 7 H 1.089264 2.156053 3.415314 3.888362 3.406446 8 H 2.153884 1.088366 2.165057 3.416901 3.886173 9 H 3.406638 3.887290 3.420753 2.161663 1.089498 10 H 2.160787 3.408876 3.897329 3.411242 2.157675 11 O 4.926431 4.179590 2.858460 2.388712 3.544536 12 S 5.130667 4.009632 2.787844 3.133519 4.485175 13 O 6.224024 5.051838 3.796102 4.087996 5.477729 14 C 4.300532 3.799594 2.511134 1.502228 2.523616 15 H 4.846390 4.600798 3.440668 2.192095 2.680687 16 H 4.854952 4.259151 2.947879 2.181460 3.202848 17 C 3.785970 2.503916 1.483583 2.511694 3.794677 18 H 4.298775 3.078494 2.136373 2.970897 4.227014 19 H 4.032540 2.644249 2.162098 3.428064 4.586288 6 7 8 9 10 6 C 0.000000 7 H 2.159950 0.000000 8 H 3.407331 2.478092 0.000000 9 H 2.156223 4.305108 4.975627 0.000000 10 H 1.088441 2.487724 4.304382 2.483042 0.000000 11 O 4.674769 5.977070 4.863462 3.858559 5.605314 12 S 5.327507 6.081287 4.334685 5.092153 6.373984 13 O 6.404172 7.179929 5.299014 6.001305 7.454606 14 C 3.805146 5.389681 4.673530 2.734334 4.679409 15 H 4.064238 5.915167 5.556097 2.446388 4.752783 16 H 4.431483 5.927210 5.048066 3.385322 5.302733 17 C 4.291723 4.658037 2.715416 4.670900 5.379991 18 H 4.762661 5.146134 3.238384 5.040750 5.825072 19 H 4.827777 4.717768 2.407051 5.545025 5.896579 11 12 13 14 15 11 O 0.000000 12 S 1.679213 0.000000 13 O 2.571389 1.464955 0.000000 14 C 1.432835 2.689890 3.353819 0.000000 15 H 1.996831 3.568180 4.208483 1.108757 0.000000 16 H 2.085674 2.940093 3.114672 1.107069 1.803862 17 C 2.733983 1.841662 2.602634 2.897668 3.977503 18 H 3.283977 2.436404 2.578511 3.187143 4.292658 19 H 3.618640 2.412845 3.135429 3.957643 5.010067 16 17 18 19 16 H 0.000000 17 C 3.034322 0.000000 18 H 2.923677 1.112939 0.000000 19 H 4.137186 1.105842 1.757575 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 -2.998015 -0.931190 -0.162508 2 6 0 -1.724978 -1.489885 -0.040519 3 6 0 -0.605411 -0.665275 0.163923 4 6 0 -0.779410 0.731208 0.223741 5 6 0 -2.060191 1.284357 0.097474 6 6 0 -3.168594 0.455850 -0.087301 7 1 0 -3.861659 -1.577135 -0.315384 8 1 0 -1.601686 -2.569812 -0.096170 9 1 0 -2.192591 2.364890 0.141347 10 1 0 -4.163232 0.888431 -0.178250 11 8 0 1.418364 1.211602 -0.579352 12 16 0 2.087229 -0.324990 -0.473230 13 8 0 3.158027 -0.325498 0.526511 14 6 0 0.426525 1.614459 0.373002 15 1 0 0.234185 2.670690 0.096011 16 1 0 0.853398 1.581708 1.393937 17 6 0 0.737581 -1.266401 0.353758 18 1 0 0.970092 -1.339281 1.439695 19 1 0 0.789662 -2.307224 -0.016189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254451 0.6885649 0.5673061 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 341.0986641576 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000013 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677720300E-01 A.U. after 12 cycles NFock= 11 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 0.000002724 0.000002143 -0.000000701 2 6 -0.000009617 -0.000005132 -0.000005833 3 6 0.000015535 0.000012203 -0.000000096 4 6 -0.000022696 -0.000009080 0.000002009 5 6 -0.000003834 -0.000006282 -0.000006756 6 6 0.000002860 -0.000000548 0.000002965 7 1 -0.000000605 0.000001800 0.000000581 8 1 -0.000000772 -0.000001347 0.000000924 9 1 0.000000528 0.000000275 0.000002147 10 1 0.000001925 -0.000001623 0.000000686 11 8 -0.000012276 -0.000033680 0.000030808 12 16 -0.000031236 -0.000021325 0.000024711 13 8 -0.000004959 -0.000007266 -0.000001552 14 6 0.000041657 0.000027082 -0.000016540 15 1 -0.000006658 -0.000002532 0.000006327 16 1 -0.000002210 0.000006142 -0.000012906 17 6 0.000020771 0.000070853 -0.000019838 18 1 -0.000001786 -0.000014361 -0.000014318 19 1 0.000010652 -0.000017320 0.000007380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070853 RMS 0.000016447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057276 RMS 0.000008698 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 27 28 29 30 31 32 DE= -4.39D-07 DEPred=-1.93D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 4.74D-03 DXMaxT set to 2.40D+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 1 0 1 0 Eigenvalues --- 0.00114 0.00606 0.01469 0.01874 0.01972 Eigenvalues --- 0.02016 0.02111 0.02152 0.02188 0.02209 Eigenvalues --- 0.02299 0.04260 0.04679 0.06757 0.06937 Eigenvalues --- 0.07586 0.09713 0.10945 0.11320 0.12268 Eigenvalues --- 0.12715 0.15096 0.15816 0.16001 0.16010 Eigenvalues --- 0.16030 0.19921 0.22000 0.22536 0.22899 Eigenvalues --- 0.24629 0.26776 0.28254 0.33655 0.33669 Eigenvalues --- 0.33684 0.33770 0.34866 0.36664 0.37450 Eigenvalues --- 0.37915 0.39676 0.39895 0.41324 0.42946 Eigenvalues --- 0.43900 0.48300 0.48485 0.52513 0.57272 Eigenvalues --- 0.80907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.42073404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17413 -0.22749 0.00563 0.05028 -0.00256 Iteration 1 RMS(Cart)= 0.00037063 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 0.00000 0.00002 -0.00001 0.00001 2.63727 R2 2.64469 -0.00001 -0.00001 -0.00002 -0.00003 2.64466 R3 2.05841 0.00000 0.00000 -0.00001 0.00000 2.05841 R4 2.65586 0.00001 -0.00001 0.00003 0.00002 2.65588 R5 2.05671 0.00000 0.00000 0.00001 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00002 0.00003 2.66180 R7 2.80356 0.00000 0.00003 0.00000 0.00002 2.80359 R8 2.64718 0.00000 -0.00002 0.00001 -0.00001 2.64717 R9 2.83880 0.00002 0.00002 0.00004 0.00006 2.83886 R10 2.63827 0.00000 0.00002 -0.00001 0.00001 2.63828 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 3.17325 -0.00001 -0.00006 -0.00004 -0.00010 3.17315 R14 2.70767 -0.00003 -0.00003 -0.00005 -0.00008 2.70759 R15 2.76836 -0.00001 0.00002 -0.00001 0.00001 2.76837 R16 3.48024 -0.00006 -0.00016 -0.00008 -0.00024 3.47999 R17 2.09525 0.00000 -0.00001 0.00000 -0.00001 2.09523 R18 2.09206 -0.00001 0.00002 -0.00004 -0.00002 2.09204 R19 2.10315 -0.00001 0.00000 -0.00003 -0.00003 2.10312 R20 2.08974 0.00002 0.00009 0.00002 0.00011 2.08984 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 2.09958 0.00000 0.00001 0.00001 0.00002 2.09960 A5 2.08989 0.00000 -0.00001 -0.00002 -0.00003 2.08986 A6 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A7 2.08229 -0.00001 -0.00002 -0.00001 -0.00003 2.08226 A8 2.09670 0.00000 -0.00006 -0.00002 -0.00008 2.09662 A9 2.10378 0.00001 0.00008 0.00004 0.00011 2.10389 A10 2.09509 0.00000 0.00002 -0.00001 0.00000 2.09510 A11 2.08057 -0.00001 0.00002 0.00000 0.00002 2.08059 A12 2.10686 0.00001 -0.00004 0.00001 -0.00003 2.10683 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A15 2.09140 0.00000 0.00000 -0.00001 -0.00001 2.09139 A16 2.09266 0.00000 -0.00001 0.00000 0.00000 2.09266 A17 2.09530 0.00000 0.00001 0.00000 0.00000 2.09530 A18 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A19 2.08404 0.00002 0.00000 0.00006 0.00007 2.08410 A20 1.91197 0.00000 -0.00001 0.00003 0.00002 1.91199 A21 1.77647 0.00000 0.00003 0.00000 0.00003 1.77651 A22 1.80189 0.00000 0.00004 -0.00002 0.00002 1.80191 A23 1.90111 -0.00001 0.00004 -0.00004 0.00000 1.90111 A24 1.97798 -0.00001 -0.00002 -0.00003 -0.00005 1.97793 A25 1.96467 0.00001 -0.00009 0.00008 0.00000 1.96467 A26 1.79453 0.00002 0.00000 0.00008 0.00007 1.79461 A27 1.91529 0.00000 0.00003 -0.00005 -0.00002 1.91527 A28 1.90229 0.00000 0.00005 -0.00005 0.00001 1.90230 A29 1.98102 0.00000 0.00017 -0.00002 0.00015 1.98117 A30 1.91825 0.00000 -0.00001 -0.00002 -0.00003 1.91822 A31 1.96188 0.00000 -0.00011 0.00003 -0.00009 1.96179 A32 1.89496 0.00001 0.00005 0.00006 0.00012 1.89508 A33 1.87170 0.00000 -0.00006 0.00005 -0.00001 1.87169 A34 1.82859 -0.00001 -0.00006 -0.00010 -0.00016 1.82843 D1 0.00436 0.00000 -0.00001 0.00005 0.00003 0.00439 D2 3.13729 0.00000 0.00002 -0.00009 -0.00006 3.13723 D3 -3.13577 0.00000 -0.00004 0.00010 0.00007 -3.13570 D4 -0.00284 0.00000 0.00000 -0.00003 -0.00002 -0.00286 D5 0.01078 0.00000 -0.00003 0.00006 0.00003 0.01082 D6 -3.13672 0.00000 -0.00001 0.00003 0.00002 -3.13670 D7 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13228 D8 0.00341 0.00000 0.00001 -0.00003 -0.00002 0.00339 D9 -0.01690 0.00000 0.00004 -0.00008 -0.00004 -0.01693 D10 3.09377 0.00000 0.00007 -0.00012 -0.00005 3.09372 D11 3.13338 0.00000 0.00000 0.00005 0.00005 3.13343 D12 -0.03914 0.00000 0.00003 0.00001 0.00004 -0.03910 D13 0.01445 0.00000 -0.00003 0.00001 -0.00002 0.01443 D14 -3.08829 0.00000 -0.00008 0.00007 -0.00001 -3.08830 D15 -3.09609 0.00000 -0.00005 0.00005 0.00000 -3.09609 D16 0.08436 0.00000 -0.00011 0.00012 0.00001 0.08437 D17 2.46457 0.00000 0.00051 0.00002 0.00053 2.46510 D18 -1.69285 0.00001 0.00069 0.00007 0.00076 -1.69209 D19 0.33646 0.00000 0.00055 -0.00005 0.00050 0.33695 D20 -0.70833 0.00000 0.00054 -0.00002 0.00051 -0.70782 D21 1.41742 0.00001 0.00072 0.00003 0.00075 1.41817 D22 -2.83645 0.00000 0.00058 -0.00010 0.00048 -2.83597 D23 0.00053 0.00000 -0.00001 0.00010 0.00008 0.00061 D24 -3.13877 0.00000 0.00004 -0.00007 -0.00003 -3.13881 D25 3.10267 0.00000 0.00004 0.00003 0.00007 3.10274 D26 -0.03664 0.00000 0.00010 -0.00014 -0.00004 -0.03668 D27 0.84056 -0.00001 -0.00020 -0.00014 -0.00034 0.84022 D28 2.82650 0.00000 -0.00019 -0.00009 -0.00028 2.82622 D29 -1.28780 0.00000 -0.00021 -0.00011 -0.00032 -1.28811 D30 -2.26190 -0.00001 -0.00026 -0.00008 -0.00033 -2.26223 D31 -0.27596 0.00000 -0.00025 -0.00002 -0.00027 -0.27623 D32 1.89293 0.00000 -0.00027 -0.00004 -0.00031 1.89262 D33 -0.01320 0.00000 0.00004 -0.00013 -0.00009 -0.01329 D34 3.13430 0.00000 0.00003 -0.00010 -0.00007 3.13423 D35 3.12610 0.00000 -0.00001 0.00004 0.00002 3.12613 D36 -0.00958 0.00000 -0.00003 0.00007 0.00004 -0.00954 D37 -1.43418 0.00001 0.00041 0.00010 0.00051 -1.43367 D38 0.46484 0.00001 0.00046 0.00009 0.00055 0.46539 D39 -1.10348 0.00000 -0.00008 0.00000 -0.00008 -1.10356 D40 3.07677 0.00000 -0.00007 0.00001 -0.00006 3.07671 D41 1.05454 0.00000 -0.00014 0.00005 -0.00010 1.05445 D42 0.41671 0.00000 -0.00064 -0.00006 -0.00071 0.41600 D43 -1.72197 0.00000 -0.00079 -0.00007 -0.00085 -1.72283 D44 2.59424 0.00000 -0.00072 -0.00001 -0.00072 2.59352 D45 2.39926 0.00000 -0.00063 -0.00003 -0.00067 2.39860 D46 0.26058 0.00000 -0.00078 -0.00004 -0.00082 0.25977 D47 -1.70638 0.00001 -0.00071 0.00002 -0.00068 -1.70707 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.916504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540823 -0.578953 -0.215562 2 6 0 -5.147116 -0.588472 -0.143846 3 6 0 -4.436991 0.614134 0.013306 4 6 0 -5.145485 1.829885 0.076874 5 6 0 -6.544258 1.831176 0.001141 6 6 0 -7.241865 0.629728 -0.136723 7 1 0 -7.084544 -1.515612 -0.331875 8 1 0 -4.609956 -1.533265 -0.201889 9 1 0 -7.090489 2.772693 0.047859 10 1 0 -8.329069 0.633633 -0.188371 11 8 0 -3.345835 3.122786 -0.815085 12 16 0 -2.121642 1.976476 -0.731976 13 8 0 -1.102666 2.415964 0.224394 14 6 0 -4.381243 3.119474 0.175280 15 1 0 -4.984519 4.009168 -0.096440 16 1 0 -3.939697 3.276187 1.178305 17 6 0 -2.959853 0.594257 0.150136 18 1 0 -2.678346 0.637690 1.225990 19 1 0 -2.514964 -0.348237 -0.219712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395583 0.000000 3 C 2.429392 1.405431 0.000000 4 C 2.799104 2.428409 1.408566 0.000000 5 C 2.419854 2.797807 2.433499 1.400822 0.000000 6 C 1.399495 2.423228 2.808927 2.425038 1.396115 7 H 1.089262 2.156054 3.415334 3.888364 3.406435 8 H 2.153868 1.088368 2.165075 3.416911 3.886157 9 H 3.406620 3.887272 3.420764 2.161659 1.089498 10 H 2.160770 3.408863 3.897349 3.411243 2.157678 11 O 4.926484 4.179547 2.858354 2.388708 3.544629 12 S 5.130892 4.009782 2.787877 3.133585 4.485321 13 O 6.223877 5.051715 3.795902 4.087743 5.477477 14 C 4.300570 3.799641 2.511190 1.502262 2.523623 15 H 4.846351 4.600759 3.440652 2.192082 2.680664 16 H 4.854980 4.259289 2.948059 2.181483 3.202736 17 C 3.785962 2.503877 1.483595 2.511799 3.794750 18 H 4.298490 3.078109 2.136349 2.971291 4.227285 19 H 4.032466 2.644181 2.162092 3.428093 4.586265 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407306 2.478063 0.000000 9 H 2.156220 4.305090 4.975611 0.000000 10 H 1.088437 2.487708 4.304351 2.483036 0.000000 11 O 4.674887 5.977138 4.863417 3.858714 5.605469 12 S 5.327733 6.081542 4.334856 5.092302 6.374236 13 O 6.403969 7.179805 5.298982 6.001037 7.454394 14 C 3.805173 5.389719 4.673602 2.734320 4.679422 15 H 4.064216 5.915127 5.556076 2.446385 4.752758 16 H 4.431406 5.927229 5.048269 3.385101 5.302593 17 C 4.291757 4.658000 2.715348 4.670996 5.380021 18 H 4.762642 5.145700 3.237746 5.041154 5.825041 19 H 4.827721 4.717669 2.406989 5.545018 5.896513 11 12 13 14 15 11 O 0.000000 12 S 1.679161 0.000000 13 O 2.571365 1.464960 0.000000 14 C 1.432796 2.689861 3.353566 0.000000 15 H 1.996850 3.568165 4.208327 1.108751 0.000000 16 H 2.085619 2.940025 3.114270 1.107060 1.803853 17 C 2.733878 1.841533 2.602551 2.897879 3.977648 18 H 3.284392 2.436370 2.578415 3.187962 4.293496 19 H 3.618399 2.412759 3.135702 3.957782 5.010077 16 17 18 19 16 H 0.000000 17 C 3.034794 0.000000 18 H 2.924884 1.112922 0.000000 19 H 4.137725 1.105897 1.757498 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 -2.998083 -0.931142 -0.162299 2 6 0 -1.725016 -1.489842 -0.040615 3 6 0 -0.605385 -0.665262 0.163663 4 6 0 -0.779388 0.731230 0.223575 5 6 0 -2.060188 1.284378 0.097546 6 6 0 -3.168643 0.455878 -0.086987 7 1 0 -3.861761 -1.577082 -0.314982 8 1 0 -1.601777 -2.569776 -0.096293 9 1 0 -2.192590 2.364906 0.141523 10 1 0 -4.163299 0.888464 -0.177681 11 8 0 1.418409 1.211464 -0.579538 12 16 0 2.087393 -0.324994 -0.473067 13 8 0 3.157755 -0.325363 0.527150 14 6 0 0.426573 1.614531 0.372670 15 1 0 0.234173 2.670691 0.095479 16 1 0 0.853428 1.581992 1.393610 17 6 0 0.737589 -1.266544 0.353226 18 1 0 0.969928 -1.340217 1.439129 19 1 0 0.789546 -2.307232 -0.017285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254687 0.6885621 0.5673001 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 341.0991435816 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000006 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677969245E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.000009431 -0.000005976 0.000000695 2 6 -0.000006123 -0.000000616 0.000001420 3 6 0.000001378 0.000012776 -0.000003496 4 6 -0.000000243 -0.000006966 -0.000000856 5 6 -0.000004955 -0.000007228 0.000003793 6 6 -0.000000444 0.000011069 -0.000001317 7 1 -0.000000498 0.000000371 -0.000000848 8 1 0.000000751 0.000000699 -0.000001775 9 1 0.000000781 0.000000927 -0.000000456 10 1 -0.000000116 -0.000000579 0.000000278 11 8 -0.000011136 -0.000013270 0.000009388 12 16 -0.000008276 -0.000007956 0.000009816 13 8 -0.000002386 -0.000005414 0.000000306 14 6 0.000019703 0.000001481 -0.000003505 15 1 -0.000004484 0.000001193 0.000002991 16 1 -0.000003072 0.000005541 -0.000006148 17 6 0.000007906 0.000019421 -0.000016934 18 1 -0.000000657 -0.000003745 -0.000001924 19 1 0.000002439 -0.000001726 0.000008571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019703 RMS 0.000006759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023601 RMS 0.000003785 Search for a local minimum. Step number 33 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 27 28 29 30 31 32 33 DE= -2.49D-08 DEPred=-1.92D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.62D-03 DXMaxT set to 2.40D+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 1 0 1 0 Eigenvalues --- 0.00112 0.00611 0.01503 0.01871 0.01973 Eigenvalues --- 0.02017 0.02151 0.02152 0.02187 0.02231 Eigenvalues --- 0.02312 0.04159 0.04925 0.05878 0.06921 Eigenvalues --- 0.07426 0.09691 0.10874 0.11311 0.12267 Eigenvalues --- 0.12618 0.15055 0.15371 0.16000 0.16010 Eigenvalues --- 0.16037 0.19771 0.22000 0.22446 0.22882 Eigenvalues --- 0.24525 0.25426 0.27475 0.33632 0.33661 Eigenvalues --- 0.33684 0.33774 0.34240 0.36409 0.37276 Eigenvalues --- 0.37578 0.39447 0.40108 0.41446 0.42700 Eigenvalues --- 0.43724 0.46837 0.48481 0.52348 0.56750 Eigenvalues --- 0.80657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.15371644D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43443 -0.42586 -0.05439 0.02913 0.01669 Iteration 1 RMS(Cart)= 0.00010130 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00001 -0.00001 0.00000 -0.00001 2.63726 R2 2.64466 0.00001 0.00000 0.00002 0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00001 -0.00001 0.00001 2.65589 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66180 -0.00001 0.00000 -0.00001 -0.00001 2.66179 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R9 2.83886 0.00000 0.00003 0.00000 0.00003 2.83889 R10 2.63828 -0.00001 0.00000 -0.00001 -0.00001 2.63827 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 3.17315 0.00000 -0.00004 0.00003 -0.00001 3.17314 R14 2.70759 -0.00001 -0.00003 -0.00002 -0.00005 2.70754 R15 2.76837 0.00000 -0.00001 0.00001 0.00000 2.76837 R16 3.47999 -0.00002 -0.00005 -0.00006 -0.00010 3.47989 R17 2.09523 0.00000 -0.00001 0.00001 0.00001 2.09524 R18 2.09204 -0.00001 -0.00002 -0.00001 -0.00002 2.09202 R19 2.10312 0.00000 -0.00003 0.00002 -0.00001 2.10311 R20 2.08984 0.00000 0.00004 -0.00001 0.00003 2.08987 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00001 0.00000 0.00001 2.09223 A3 2.09281 0.00000 -0.00001 0.00000 0.00000 2.09281 A4 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A5 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A6 2.09369 0.00000 0.00000 0.00000 -0.00001 2.09369 A7 2.08226 0.00000 -0.00001 0.00001 -0.00001 2.08225 A8 2.09662 0.00000 -0.00002 -0.00001 -0.00003 2.09659 A9 2.10389 0.00000 0.00003 0.00000 0.00004 2.10393 A10 2.09510 0.00000 0.00001 0.00000 0.00001 2.09511 A11 2.08059 0.00000 -0.00001 0.00000 -0.00001 2.08057 A12 2.10683 0.00000 0.00001 0.00000 0.00001 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09336 0.00000 -0.00001 0.00000 -0.00001 2.09335 A15 2.09139 0.00000 0.00001 0.00000 0.00001 2.09140 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 -0.00001 0.00001 0.00000 2.09530 A18 2.09521 0.00000 0.00001 0.00000 0.00001 2.09522 A19 2.08410 0.00000 0.00002 0.00000 0.00002 2.08412 A20 1.91199 0.00000 0.00003 0.00001 0.00004 1.91203 A21 1.77651 0.00000 -0.00002 -0.00001 -0.00002 1.77648 A22 1.80191 0.00000 0.00000 -0.00001 -0.00001 1.80190 A23 1.90111 -0.00001 -0.00004 0.00000 -0.00004 1.90107 A24 1.97793 0.00000 -0.00002 -0.00002 -0.00004 1.97789 A25 1.96467 0.00001 0.00001 0.00004 0.00005 1.96472 A26 1.79461 0.00001 0.00004 0.00002 0.00006 1.79467 A27 1.91527 0.00000 0.00001 0.00001 0.00002 1.91529 A28 1.90230 0.00000 -0.00001 -0.00005 -0.00005 1.90224 A29 1.98117 0.00000 0.00001 0.00000 0.00002 1.98119 A30 1.91822 0.00000 0.00000 -0.00003 -0.00003 1.91819 A31 1.96179 0.00000 -0.00001 0.00002 0.00001 1.96180 A32 1.89508 0.00000 0.00005 0.00001 0.00005 1.89514 A33 1.87169 0.00000 0.00000 0.00004 0.00004 1.87173 A34 1.82843 0.00000 -0.00006 -0.00004 -0.00010 1.82833 D1 0.00439 0.00000 0.00002 -0.00005 -0.00003 0.00436 D2 3.13723 0.00000 -0.00003 0.00006 0.00003 3.13726 D3 -3.13570 0.00000 0.00003 -0.00008 -0.00005 -3.13575 D4 -0.00286 0.00000 -0.00001 0.00003 0.00002 -0.00285 D5 0.01082 0.00000 0.00002 -0.00001 0.00001 0.01083 D6 -3.13670 0.00000 0.00002 -0.00001 0.00001 -3.13669 D7 -3.13228 0.00000 0.00001 0.00002 0.00003 -3.13225 D8 0.00339 0.00000 0.00000 0.00003 0.00003 0.00342 D9 -0.01693 0.00000 -0.00003 0.00004 0.00001 -0.01692 D10 3.09372 0.00000 -0.00005 0.00002 -0.00003 3.09369 D11 3.13343 0.00000 0.00001 -0.00007 -0.00005 3.13338 D12 -0.03910 0.00000 -0.00001 -0.00009 -0.00010 -0.03920 D13 0.01443 0.00000 0.00001 0.00002 0.00003 0.01446 D14 -3.08830 0.00000 0.00005 0.00005 0.00010 -3.08820 D15 -3.09609 0.00000 0.00003 0.00004 0.00008 -3.09602 D16 0.08437 0.00000 0.00007 0.00007 0.00014 0.08451 D17 2.46510 0.00000 0.00008 -0.00002 0.00005 2.46516 D18 -1.69209 0.00000 0.00015 -0.00003 0.00012 -1.69197 D19 0.33695 0.00000 0.00007 -0.00009 -0.00002 0.33693 D20 -0.70782 0.00000 0.00006 -0.00005 0.00001 -0.70781 D21 1.41817 0.00000 0.00013 -0.00006 0.00008 1.41825 D22 -2.83597 0.00000 0.00005 -0.00011 -0.00006 -2.83603 D23 0.00061 0.00000 0.00003 -0.00008 -0.00005 0.00056 D24 -3.13881 0.00000 -0.00002 0.00004 0.00001 -3.13879 D25 3.10274 0.00000 -0.00001 -0.00011 -0.00012 3.10262 D26 -0.03668 0.00000 -0.00006 0.00001 -0.00005 -0.03673 D27 0.84022 0.00000 -0.00009 -0.00005 -0.00014 0.84008 D28 2.82622 0.00000 -0.00007 -0.00004 -0.00011 2.82611 D29 -1.28811 0.00000 -0.00008 -0.00009 -0.00017 -1.28828 D30 -2.26223 0.00000 -0.00005 -0.00002 -0.00008 -2.26231 D31 -0.27623 0.00000 -0.00003 -0.00002 -0.00005 -0.27628 D32 1.89262 0.00000 -0.00004 -0.00006 -0.00011 1.89251 D33 -0.01329 0.00000 -0.00005 0.00008 0.00003 -0.01326 D34 3.13423 0.00000 -0.00004 0.00007 0.00003 3.13426 D35 3.12613 0.00000 0.00001 -0.00004 -0.00004 3.12609 D36 -0.00954 0.00000 0.00001 -0.00005 -0.00004 -0.00958 D37 -1.43367 0.00001 0.00020 0.00006 0.00025 -1.43342 D38 0.46539 0.00000 0.00021 0.00004 0.00024 0.46563 D39 -1.10356 0.00000 -0.00010 -0.00001 -0.00011 -1.10367 D40 3.07671 0.00000 -0.00009 0.00000 -0.00008 3.07663 D41 1.05445 0.00000 -0.00011 0.00004 -0.00007 1.05438 D42 0.41600 0.00000 -0.00017 -0.00001 -0.00018 0.41582 D43 -1.72283 0.00000 -0.00022 0.00002 -0.00020 -1.72303 D44 2.59352 0.00000 -0.00017 0.00004 -0.00013 2.59339 D45 2.39860 0.00000 -0.00014 -0.00001 -0.00016 2.39844 D46 0.25977 0.00000 -0.00019 0.00002 -0.00017 0.25959 D47 -1.70707 0.00000 -0.00014 0.00004 -0.00010 -1.70717 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-4.967925D-09 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(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8415 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8754 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.74 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9598 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3046 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1273 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0404 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2089 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9408 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8278 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0518 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0469 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4102 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.549 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7864 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2419 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9255 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3269 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5675 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8235 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.737 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9935 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5128 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9059 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4025 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5802 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2399 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2515 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.75 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6625 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6197 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7199 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4663 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.194 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9702 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2569 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5324 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2405 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8266 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9463 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.393 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8341 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2399 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9497 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.306 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5551 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2552 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.4891 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0352 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8403 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7741 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1014 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1413 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.9305 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8034 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6162 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.827 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4391 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7617 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5779 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1139 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5464 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1433 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.665 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2293 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4154 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8351 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7109 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5979 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4295 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8836 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540823 -0.578953 -0.215562 2 6 0 -5.147116 -0.588472 -0.143846 3 6 0 -4.436991 0.614134 0.013306 4 6 0 -5.145485 1.829885 0.076874 5 6 0 -6.544258 1.831176 0.001141 6 6 0 -7.241865 0.629728 -0.136723 7 1 0 -7.084544 -1.515612 -0.331875 8 1 0 -4.609956 -1.533265 -0.201889 9 1 0 -7.090489 2.772693 0.047859 10 1 0 -8.329069 0.633633 -0.188371 11 8 0 -3.345835 3.122786 -0.815085 12 16 0 -2.121642 1.976476 -0.731976 13 8 0 -1.102666 2.415964 0.224394 14 6 0 -4.381243 3.119474 0.175280 15 1 0 -4.984519 4.009168 -0.096440 16 1 0 -3.939697 3.276187 1.178305 17 6 0 -2.959853 0.594257 0.150136 18 1 0 -2.678346 0.637690 1.225990 19 1 0 -2.514964 -0.348237 -0.219712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395583 0.000000 3 C 2.429392 1.405431 0.000000 4 C 2.799104 2.428409 1.408566 0.000000 5 C 2.419854 2.797807 2.433499 1.400822 0.000000 6 C 1.399495 2.423228 2.808927 2.425038 1.396115 7 H 1.089262 2.156054 3.415334 3.888364 3.406435 8 H 2.153868 1.088368 2.165075 3.416911 3.886157 9 H 3.406620 3.887272 3.420764 2.161659 1.089498 10 H 2.160770 3.408863 3.897349 3.411243 2.157678 11 O 4.926484 4.179547 2.858354 2.388708 3.544629 12 S 5.130892 4.009782 2.787877 3.133585 4.485321 13 O 6.223877 5.051715 3.795902 4.087743 5.477477 14 C 4.300570 3.799641 2.511190 1.502262 2.523623 15 H 4.846351 4.600759 3.440652 2.192082 2.680664 16 H 4.854980 4.259289 2.948059 2.181483 3.202736 17 C 3.785962 2.503877 1.483595 2.511799 3.794750 18 H 4.298490 3.078109 2.136349 2.971291 4.227285 19 H 4.032466 2.644181 2.162092 3.428093 4.586265 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407306 2.478063 0.000000 9 H 2.156220 4.305090 4.975611 0.000000 10 H 1.088437 2.487708 4.304351 2.483036 0.000000 11 O 4.674887 5.977138 4.863417 3.858714 5.605469 12 S 5.327733 6.081542 4.334856 5.092302 6.374236 13 O 6.403969 7.179805 5.298982 6.001037 7.454394 14 C 3.805173 5.389719 4.673602 2.734320 4.679422 15 H 4.064216 5.915127 5.556076 2.446385 4.752758 16 H 4.431406 5.927229 5.048269 3.385101 5.302593 17 C 4.291757 4.658000 2.715348 4.670996 5.380021 18 H 4.762642 5.145700 3.237746 5.041154 5.825041 19 H 4.827721 4.717669 2.406989 5.545018 5.896513 11 12 13 14 15 11 O 0.000000 12 S 1.679161 0.000000 13 O 2.571365 1.464960 0.000000 14 C 1.432796 2.689861 3.353566 0.000000 15 H 1.996850 3.568165 4.208327 1.108751 0.000000 16 H 2.085619 2.940025 3.114270 1.107060 1.803853 17 C 2.733878 1.841533 2.602551 2.897879 3.977648 18 H 3.284392 2.436370 2.578415 3.187962 4.293496 19 H 3.618399 2.412759 3.135702 3.957782 5.010077 16 17 18 19 16 H 0.000000 17 C 3.034794 0.000000 18 H 2.924884 1.112922 0.000000 19 H 4.137725 1.105897 1.757498 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 -2.998083 -0.931142 -0.162299 2 6 0 -1.725016 -1.489842 -0.040615 3 6 0 -0.605385 -0.665262 0.163663 4 6 0 -0.779388 0.731230 0.223575 5 6 0 -2.060188 1.284378 0.097546 6 6 0 -3.168643 0.455878 -0.086987 7 1 0 -3.861761 -1.577082 -0.314982 8 1 0 -1.601777 -2.569776 -0.096293 9 1 0 -2.192590 2.364906 0.141523 10 1 0 -4.163299 0.888464 -0.177681 11 8 0 1.418409 1.211464 -0.579538 12 16 0 2.087393 -0.324994 -0.473067 13 8 0 3.157755 -0.325363 0.527150 14 6 0 0.426573 1.614531 0.372670 15 1 0 0.234173 2.670691 0.095479 16 1 0 0.853428 1.581992 1.393610 17 6 0 0.737589 -1.266544 0.353226 18 1 0 0.969928 -1.340217 1.439129 19 1 0 0.789546 -2.307232 -0.017285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254687 0.6885621 0.5673001 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07099 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846408 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849139 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779700 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703564 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790857 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811372 Mulliken charges: 1 1 C -0.111156 2 C -0.207571 3 C 0.095702 4 C -0.100469 5 C -0.125078 6 C -0.166740 7 H 0.145876 8 H 0.153592 9 H 0.148906 10 H 0.150861 11 O -0.558792 12 S 1.220300 13 O -0.703564 14 C -0.020726 15 H 0.154585 16 H 0.138401 17 C -0.611896 18 H 0.209143 19 H 0.188628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034719 2 C -0.053979 3 C 0.095702 4 C -0.100469 5 C 0.023828 6 C -0.015879 11 O -0.558792 12 S 1.220300 13 O -0.703564 14 C 0.272260 17 C -0.214125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9221 Z= -0.8327 Tot= 4.1611 N-N= 3.410991435816D+02 E-N=-6.104159151801D+02 KE=-3.436842931821D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|14-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.5408229453,-0.5789528152,-0.2155624892|C,-5.14 71164429,-0.5884724645,-0.1438464555|C,-4.436990693,0.6141335707,0.013 3055413|C,-5.1454854991,1.8298848243,0.0768744339|C,-6.5442584328,1.83 1175644,0.0011409397|C,-7.241865094,0.6297280042,-0.1367229713|H,-7.08 45440596,-1.5156121754,-0.3318745489|H,-4.6099555373,-1.5332653944,-0. 2018894494|H,-7.0904890184,2.7726934641,0.0478592485|H,-8.3290694907,0 .6336327051,-0.1883711691|O,-3.3458345314,3.122785735,-0.815084698|S,- 2.1216423347,1.9764757949,-0.7319760784|O,-1.1026657788,2.4159640368,0 .224393898|C,-4.3812427366,3.1194741464,0.1752798672|H,-4.9845185752,4 .0091676154,-0.0964396383|H,-3.9396966985,3.276187229,1.1783050194|C,- 2.9598527863,0.5942574904,0.150135554|H,-2.6783463547,0.637690102,1.22 5990293|H,-2.5149642806,-0.3482370727,-0.2197115269||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0789678|RMSD=4.879e-009|RMSF=6.759e-006|Dipole =-1.3033025,-0.9549774,-0.2636701|PG=C01 [X(C8H8O2S1)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:10:34 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.5408229453,-0.5789528152,-0.2155624892 C,0,-5.1471164429,-0.5884724645,-0.1438464555 C,0,-4.436990693,0.6141335707,0.0133055413 C,0,-5.1454854991,1.8298848243,0.0768744339 C,0,-6.5442584328,1.831175644,0.0011409397 C,0,-7.241865094,0.6297280042,-0.1367229713 H,0,-7.0845440596,-1.5156121754,-0.3318745489 H,0,-4.6099555373,-1.5332653944,-0.2018894494 H,0,-7.0904890184,2.7726934641,0.0478592485 H,0,-8.3290694907,0.6336327051,-0.1883711691 O,0,-3.3458345314,3.122785735,-0.815084698 S,0,-2.1216423347,1.9764757949,-0.7319760784 O,0,-1.1026657788,2.4159640368,0.224393898 C,0,-4.3812427366,3.1194741464,0.1752798672 H,0,-4.9845185752,4.0091676154,-0.0964396383 H,0,-3.9396966985,3.276187229,1.1783050194 C,0,-2.9598527863,0.5942574904,0.150135554 H,0,-2.6783463547,0.637690102,1.225990293 H,0,-2.5149642806,-0.3482370727,-0.2197115269 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(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8415 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8754 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9094 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.74 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9598 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3046 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1273 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5442 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0404 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2089 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7127 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2313 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9408 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8278 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0518 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0469 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4102 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.549 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7864 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2419 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9255 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3269 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5675 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8235 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.737 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9935 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5128 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.9059 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4025 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5802 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2399 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7615 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2515 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.75 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6625 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6197 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7199 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4663 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.194 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9702 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2569 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5324 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2405 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8266 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9463 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.393 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8341 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2399 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9497 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.306 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.5551 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2552 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.4891 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0352 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8403 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7741 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1014 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1413 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.9305 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8034 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.6162 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.827 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4391 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7617 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5779 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1139 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5464 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.1433 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.665 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2293 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2826 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4154 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8351 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7109 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.5979 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4295 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8836 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.8077 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 -6.540823 -0.578953 -0.215562 2 6 0 -5.147116 -0.588472 -0.143846 3 6 0 -4.436991 0.614134 0.013306 4 6 0 -5.145485 1.829885 0.076874 5 6 0 -6.544258 1.831176 0.001141 6 6 0 -7.241865 0.629728 -0.136723 7 1 0 -7.084544 -1.515612 -0.331875 8 1 0 -4.609956 -1.533265 -0.201889 9 1 0 -7.090489 2.772693 0.047859 10 1 0 -8.329069 0.633633 -0.188371 11 8 0 -3.345835 3.122786 -0.815085 12 16 0 -2.121642 1.976476 -0.731976 13 8 0 -1.102666 2.415964 0.224394 14 6 0 -4.381243 3.119474 0.175280 15 1 0 -4.984519 4.009168 -0.096440 16 1 0 -3.939697 3.276187 1.178305 17 6 0 -2.959853 0.594257 0.150136 18 1 0 -2.678346 0.637690 1.225990 19 1 0 -2.514964 -0.348237 -0.219712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395583 0.000000 3 C 2.429392 1.405431 0.000000 4 C 2.799104 2.428409 1.408566 0.000000 5 C 2.419854 2.797807 2.433499 1.400822 0.000000 6 C 1.399495 2.423228 2.808927 2.425038 1.396115 7 H 1.089262 2.156054 3.415334 3.888364 3.406435 8 H 2.153868 1.088368 2.165075 3.416911 3.886157 9 H 3.406620 3.887272 3.420764 2.161659 1.089498 10 H 2.160770 3.408863 3.897349 3.411243 2.157678 11 O 4.926484 4.179547 2.858354 2.388708 3.544629 12 S 5.130892 4.009782 2.787877 3.133585 4.485321 13 O 6.223877 5.051715 3.795902 4.087743 5.477477 14 C 4.300570 3.799641 2.511190 1.502262 2.523623 15 H 4.846351 4.600759 3.440652 2.192082 2.680664 16 H 4.854980 4.259289 2.948059 2.181483 3.202736 17 C 3.785962 2.503877 1.483595 2.511799 3.794750 18 H 4.298490 3.078109 2.136349 2.971291 4.227285 19 H 4.032466 2.644181 2.162092 3.428093 4.586265 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407306 2.478063 0.000000 9 H 2.156220 4.305090 4.975611 0.000000 10 H 1.088437 2.487708 4.304351 2.483036 0.000000 11 O 4.674887 5.977138 4.863417 3.858714 5.605469 12 S 5.327733 6.081542 4.334856 5.092302 6.374236 13 O 6.403969 7.179805 5.298982 6.001037 7.454394 14 C 3.805173 5.389719 4.673602 2.734320 4.679422 15 H 4.064216 5.915127 5.556076 2.446385 4.752758 16 H 4.431406 5.927229 5.048269 3.385101 5.302593 17 C 4.291757 4.658000 2.715348 4.670996 5.380021 18 H 4.762642 5.145700 3.237746 5.041154 5.825041 19 H 4.827721 4.717669 2.406989 5.545018 5.896513 11 12 13 14 15 11 O 0.000000 12 S 1.679161 0.000000 13 O 2.571365 1.464960 0.000000 14 C 1.432796 2.689861 3.353566 0.000000 15 H 1.996850 3.568165 4.208327 1.108751 0.000000 16 H 2.085619 2.940025 3.114270 1.107060 1.803853 17 C 2.733878 1.841533 2.602551 2.897879 3.977648 18 H 3.284392 2.436370 2.578415 3.187962 4.293496 19 H 3.618399 2.412759 3.135702 3.957782 5.010077 16 17 18 19 16 H 0.000000 17 C 3.034794 0.000000 18 H 2.924884 1.112922 0.000000 19 H 4.137725 1.105897 1.757498 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 -2.998083 -0.931142 -0.162299 2 6 0 -1.725016 -1.489842 -0.040615 3 6 0 -0.605385 -0.665262 0.163663 4 6 0 -0.779388 0.731230 0.223575 5 6 0 -2.060188 1.284378 0.097546 6 6 0 -3.168643 0.455878 -0.086987 7 1 0 -3.861761 -1.577082 -0.314982 8 1 0 -1.601777 -2.569776 -0.096293 9 1 0 -2.192590 2.364906 0.141523 10 1 0 -4.163299 0.888464 -0.177681 11 8 0 1.418409 1.211464 -0.579538 12 16 0 2.087393 -0.324994 -0.473067 13 8 0 3.157755 -0.325363 0.527150 14 6 0 0.426573 1.614531 0.372670 15 1 0 0.234173 2.670691 0.095479 16 1 0 0.853428 1.581992 1.393610 17 6 0 0.737589 -1.266544 0.353226 18 1 0 0.969928 -1.340217 1.439129 19 1 0 0.789546 -2.307232 -0.017285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254687 0.6885621 0.5673001 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 341.0991435816 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677969202E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-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=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-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=1.71D-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 94.48 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 -- -1.16075 -1.11125 -1.07099 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846408 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849139 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779700 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703564 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790857 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811372 Mulliken charges: 1 1 C -0.111156 2 C -0.207571 3 C 0.095702 4 C -0.100469 5 C -0.125078 6 C -0.166740 7 H 0.145876 8 H 0.153592 9 H 0.148906 10 H 0.150861 11 O -0.558792 12 S 1.220300 13 O -0.703564 14 C -0.020726 15 H 0.154585 16 H 0.138401 17 C -0.611896 18 H 0.209143 19 H 0.188628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034719 2 C -0.053979 3 C 0.095702 4 C -0.100469 5 C 0.023828 6 C -0.015879 11 O -0.558792 12 S 1.220300 13 O -0.703564 14 C 0.272260 17 C -0.214125 APT charges: 1 1 C -0.104341 2 C -0.271645 3 C 0.210364 4 C -0.146061 5 C -0.105637 6 C -0.263767 7 H 0.181977 8 H 0.180922 9 H 0.173435 10 H 0.194152 11 O -0.760363 12 S 1.587587 13 O -0.817149 14 C 0.101606 15 H 0.129598 16 H 0.108372 17 C -0.820912 18 H 0.207791 19 H 0.214046 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077636 2 C -0.090723 3 C 0.210364 4 C -0.146061 5 C 0.067798 6 C -0.069615 11 O -0.760363 12 S 1.587587 13 O -0.817149 14 C 0.339577 17 C -0.399075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9221 Z= -0.8327 Tot= 4.1611 N-N= 3.410991435816D+02 E-N=-6.104159151638D+02 KE=-3.436842931815D+01 Exact polarizability: 142.019 -3.482 102.858 8.202 -0.307 38.572 Approx polarizability: 106.390 -5.824 95.498 10.283 -0.284 30.851 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6316 -0.3374 -0.0581 1.3102 1.5103 1.8159 Low frequencies --- 46.1429 115.7036 147.1384 Diagonal vibrational polarizability: 36.8061988 35.3881984 54.1799443 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 -- 46.1428 115.7036 147.1384 Red. masses -- 5.4274 4.9214 3.6127 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5090 3.4686 5.3394 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 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 12 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 13 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 14 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 15 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 16 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 17 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6913 270.8134 296.5231 Red. masses -- 3.9017 4.8816 5.1586 Frc consts -- 0.1288 0.2109 0.2672 IR Inten -- 13.4655 3.1921 19.9462 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 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 12 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 13 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 14 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 15 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 16 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.1200 351.3899 431.1296 Red. masses -- 3.8811 4.5234 3.4632 Frc consts -- 0.2661 0.3291 0.3793 IR Inten -- 7.6135 13.0936 39.4063 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 -0.17 -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 -0.15 0.15 -0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 8 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 9 1 0.16 -0.05 0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 10 1 0.04 0.17 -0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 11 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 -0.03 -0.10 0.15 12 16 0.05 0.11 -0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 13 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 14 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 15 1 -0.13 -0.10 0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 16 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 17 6 0.03 0.08 0.09 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.06 0.42 0.12 0.03 -0.30 0.03 0.23 0.31 0.00 19 1 0.23 0.00 0.37 0.11 -0.05 -0.15 0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6574 468.6110 558.3084 Red. masses -- 3.0393 3.5935 4.0362 Frc consts -- 0.3557 0.4649 0.7413 IR Inten -- 9.9391 0.2455 5.8589 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 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 8 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 15 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4876 643.4511 692.1875 Red. masses -- 5.4949 7.7075 4.5223 Frc consts -- 1.0834 1.8802 1.2766 IR Inten -- 5.6353 72.2025 23.6685 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 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 13 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 14 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 15 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 17 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.7803 798.4077 831.0082 Red. masses -- 4.8002 1.2224 5.2345 Frc consts -- 1.5604 0.4591 2.1298 IR Inten -- 26.7462 49.9882 8.1558 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 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 -0.14 0.11 -0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 16 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7663 881.2817 902.3547 Red. masses -- 1.7942 2.9494 1.4699 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.7981 5.0282 11.7122 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 -0.03 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 -0.05 -0.03 0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 8 1 0.01 0.02 -0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 9 1 -0.11 0.04 0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 10 1 -0.03 -0.07 0.35 0.03 0.07 0.20 0.04 0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 16 -0.03 0.01 0.04 0.02 0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 -0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 1 0.08 0.05 0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 16 1 0.03 -0.07 -0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 17 6 0.05 -0.09 -0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 18 1 0.21 0.51 -0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 0.07 -0.29 0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1344 971.6054 984.8589 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7944 6.7429 0.6987 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 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 12 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 15 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.34 0.07 0.06 0.10 16 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 17 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1930 1068.0030 1084.6586 Red. masses -- 1.8460 6.4769 2.4156 Frc consts -- 1.1950 4.3527 1.6744 IR Inten -- 79.0569 151.0917 78.7519 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 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.05 0.11 0.05 0.07 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 11 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 12 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 0.04 0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 15 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 16 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 0.20 0.01 -0.04 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0079 1131.4046 1150.4716 Red. masses -- 2.5045 1.3005 1.4232 Frc consts -- 1.7985 0.9808 1.1098 IR Inten -- 7.1090 20.5669 8.3867 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 0.09 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 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 16 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.34 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8492 1199.9551 1236.7723 Red. masses -- 1.4208 1.1320 1.2292 Frc consts -- 1.1203 0.9604 1.1078 IR Inten -- 9.1066 54.8794 25.8006 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 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 16 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 17 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 18 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 19 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9341 1265.1657 1268.6092 Red. masses -- 1.2915 1.2157 1.1292 Frc consts -- 1.1812 1.1465 1.0707 IR Inten -- 29.9048 18.2705 26.2475 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 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 0.00 0.00 8 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 9 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 16 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 18 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8824 1294.1370 1354.1111 Red. masses -- 1.8480 1.5705 4.1432 Frc consts -- 1.7641 1.5497 4.4760 IR Inten -- 24.3813 39.6167 5.3375 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 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 16 1 -0.01 -0.15 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1725 1532.3215 1638.7677 Red. masses -- 4.9341 5.0438 10.4082 Frc consts -- 6.4556 6.9776 16.4688 IR Inten -- 14.7259 38.8934 4.0098 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 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 9 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 16 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9017 2652.9885 2655.3235 Red. masses -- 10.9564 1.0843 1.0856 Frc consts -- 17.5726 4.4963 4.5098 IR Inten -- 16.8022 66.3646 89.0822 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 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.06 15 1 -0.12 -0.02 0.01 0.04 -0.23 0.04 -0.09 0.52 -0.10 16 1 0.02 0.07 -0.02 0.13 0.01 0.31 -0.28 -0.01 -0.68 17 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.71 -0.07 0.04 -0.32 19 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9706 2734.2607 2747.4206 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6263 4.7569 IR Inten -- 60.5364 89.7685 13.9805 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 16 1 0.22 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0921 2757.7798 2766.7495 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7376 213.2495 135.8854 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 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.079362621.029043181.28151 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -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): 2.42547 0.68856 0.56730 Zero-point vibrational energy 356047.3 (Joules/Mol) 85.09734 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.47 211.70 340.55 389.64 (Kelvin) 426.63 490.80 505.57 620.30 641.20 674.23 803.28 832.31 925.78 995.90 1068.69 1148.73 1195.63 1241.33 1267.97 1298.29 1365.59 1397.92 1416.99 1508.11 1536.62 1560.58 1588.42 1627.84 1655.27 1664.45 1726.47 1779.44 1792.62 1820.29 1825.24 1831.39 1861.97 1948.26 2144.02 2204.67 2357.82 2373.84 3817.05 3820.41 3913.43 3933.99 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.336 Vibration 1 0.595 1.979 4.976 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 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644163D-46 -46.191004 -106.358718 Total V=0 0.153358D+17 16.185705 37.268964 Vib (Bot) 0.843895D-60 -60.073712 -138.324833 Vib (Bot) 1 0.448168D+01 0.651441 1.499998 Vib (Bot) 2 0.176794D+01 0.247468 0.569817 Vib (Bot) 3 0.137921D+01 0.139631 0.321512 Vib (Bot) 4 0.829666D+00 -0.081097 -0.186732 Vib (Bot) 5 0.713337D+00 -0.146705 -0.337801 Vib (Bot) 6 0.642605D+00 -0.192056 -0.442225 Vib (Bot) 7 0.543954D+00 -0.264438 -0.608891 Vib (Bot) 8 0.524582D+00 -0.280186 -0.645153 Vib (Bot) 9 0.403788D+00 -0.393846 -0.906864 Vib (Bot) 10 0.386149D+00 -0.413245 -0.951532 Vib (Bot) 11 0.360366D+00 -0.443256 -1.020635 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277119 Vib (Bot) 13 0.263814D+00 -0.578703 -1.332512 Vib (V=0) 0.200908D+03 2.302998 5.302849 Vib (V=0) 1 0.500949D+01 0.699793 1.611333 Vib (V=0) 2 0.233729D+01 0.368712 0.848991 Vib (V=0) 3 0.196705D+01 0.293815 0.676533 Vib (V=0) 4 0.146868D+01 0.166928 0.384366 Vib (V=0) 5 0.137112D+01 0.137076 0.315628 Vib (V=0) 6 0.131421D+01 0.118665 0.273237 Vib (V=0) 7 0.123884D+01 0.093015 0.214176 Vib (V=0) 8 0.122470D+01 0.088029 0.202694 Vib (V=0) 9 0.114269D+01 0.057927 0.133381 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111633D+01 0.047793 0.110047 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891647D+06 5.950193 13.700826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009425 -0.000005973 0.000000696 2 6 -0.000006117 -0.000000612 0.000001420 3 6 0.000001378 0.000012770 -0.000003497 4 6 -0.000000248 -0.000006964 -0.000000857 5 6 -0.000004950 -0.000007224 0.000003793 6 6 -0.000000443 0.000011062 -0.000001317 7 1 -0.000000498 0.000000371 -0.000000848 8 1 0.000000751 0.000000699 -0.000001776 9 1 0.000000781 0.000000927 -0.000000456 10 1 -0.000000116 -0.000000579 0.000000278 11 8 -0.000011137 -0.000013269 0.000009388 12 16 -0.000008277 -0.000007957 0.000009814 13 8 -0.000002385 -0.000005414 0.000000307 14 6 0.000019704 0.000001481 -0.000003504 15 1 -0.000004484 0.000001192 0.000002991 16 1 -0.000003072 0.000005541 -0.000006148 17 6 0.000007907 0.000019422 -0.000016933 18 1 -0.000000658 -0.000003745 -0.000001924 19 1 0.000002440 -0.000001726 0.000008571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019704 RMS 0.000006759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023601 RMS 0.000003784 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 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11838 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19368 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33876 0.38441 0.40294 Eigenvalues --- 0.48161 0.49193 0.52694 0.53120 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 64.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018944 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00001 0.00000 -0.00003 -0.00003 2.63724 R2 2.64466 0.00001 0.00000 0.00003 0.00003 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00002 0.00002 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66180 -0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.83886 0.00000 0.00000 0.00002 0.00002 2.83888 R10 2.63828 -0.00001 0.00000 -0.00003 -0.00003 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 3.17315 0.00000 0.00000 -0.00002 -0.00002 3.17314 R14 2.70759 -0.00001 0.00000 -0.00004 -0.00004 2.70755 R15 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 R16 3.47999 -0.00002 0.00000 -0.00015 -0.00015 3.47985 R17 2.09523 0.00000 0.00000 0.00002 0.00002 2.09525 R18 2.09204 -0.00001 0.00000 -0.00003 -0.00003 2.09201 R19 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 R20 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A3 2.09281 0.00000 0.00000 -0.00002 -0.00002 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09662 0.00000 0.00000 -0.00002 -0.00002 2.09660 A9 2.10389 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08057 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09336 0.00000 0.00000 -0.00002 -0.00002 2.09334 A15 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 0.00000 -0.00001 -0.00001 2.09528 A18 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A19 2.08410 0.00000 0.00000 0.00003 0.00003 2.08414 A20 1.91199 0.00000 0.00000 0.00006 0.00006 1.91205 A21 1.77651 0.00000 0.00000 -0.00005 -0.00005 1.77646 A22 1.80191 0.00000 0.00000 -0.00003 -0.00003 1.80188 A23 1.90111 -0.00001 0.00000 -0.00005 -0.00005 1.90105 A24 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97787 A25 1.96467 0.00001 0.00000 0.00009 0.00009 1.96476 A26 1.79461 0.00001 0.00000 0.00005 0.00005 1.79466 A27 1.91527 0.00000 0.00000 0.00003 0.00003 1.91530 A28 1.90230 0.00000 0.00000 -0.00006 -0.00006 1.90223 A29 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A30 1.91822 0.00000 0.00000 -0.00006 -0.00006 1.91816 A31 1.96179 0.00000 0.00000 0.00005 0.00005 1.96184 A32 1.89508 0.00000 0.00000 0.00003 0.00003 1.89511 A33 1.87169 0.00000 0.00000 0.00011 0.00011 1.87180 A34 1.82843 0.00000 0.00000 -0.00014 -0.00014 1.82830 D1 0.00439 0.00000 0.00000 -0.00003 -0.00003 0.00436 D2 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01082 0.00000 0.00000 0.00006 0.00006 0.01087 D6 -3.13670 0.00000 0.00000 0.00006 0.00006 -3.13665 D7 -3.13228 0.00000 0.00000 0.00007 0.00007 -3.13221 D8 0.00339 0.00000 0.00000 0.00006 0.00006 0.00345 D9 -0.01693 0.00000 0.00000 -0.00007 -0.00007 -0.01700 D10 3.09372 0.00000 0.00000 -0.00015 -0.00015 3.09356 D11 3.13343 0.00000 0.00000 -0.00010 -0.00010 3.13333 D12 -0.03910 0.00000 0.00000 -0.00019 -0.00019 -0.03930 D13 0.01443 0.00000 0.00000 0.00013 0.00013 0.01456 D14 -3.08830 0.00000 0.00000 0.00025 0.00025 -3.08805 D15 -3.09609 0.00000 0.00000 0.00022 0.00022 -3.09587 D16 0.08437 0.00000 0.00000 0.00033 0.00033 0.08471 D17 2.46510 0.00000 0.00000 -0.00008 -0.00008 2.46502 D18 -1.69209 0.00000 0.00000 -0.00009 -0.00009 -1.69218 D19 0.33695 0.00000 0.00000 -0.00026 -0.00026 0.33669 D20 -0.70782 0.00000 0.00000 -0.00017 -0.00017 -0.70799 D21 1.41817 0.00000 0.00000 -0.00017 -0.00017 1.41800 D22 -2.83597 0.00000 0.00000 -0.00035 -0.00035 -2.83632 D23 0.00061 0.00000 0.00000 -0.00010 -0.00010 0.00051 D24 -3.13881 0.00000 0.00000 -0.00006 -0.00006 -3.13886 D25 3.10274 0.00000 0.00000 -0.00022 -0.00022 3.10252 D26 -0.03668 0.00000 0.00000 -0.00017 -0.00017 -0.03685 D27 0.84022 0.00000 0.00000 -0.00025 -0.00025 0.83997 D28 2.82622 0.00000 0.00000 -0.00025 -0.00025 2.82597 D29 -1.28811 0.00000 0.00000 -0.00031 -0.00031 -1.28842 D30 -2.26223 0.00000 0.00000 -0.00014 -0.00014 -2.26237 D31 -0.27623 0.00000 0.00000 -0.00014 -0.00014 -0.27637 D32 1.89262 0.00000 0.00000 -0.00019 -0.00019 1.89243 D33 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01328 D34 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D35 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D36 -0.00954 0.00000 0.00000 -0.00004 -0.00004 -0.00957 D37 -1.43367 0.00001 0.00000 0.00031 0.00031 -1.43336 D38 0.46539 0.00000 0.00000 0.00028 0.00028 0.46567 D39 -1.10356 0.00000 0.00000 -0.00013 -0.00013 -1.10369 D40 3.07671 0.00000 0.00000 -0.00007 -0.00007 3.07664 D41 1.05445 0.00000 0.00000 -0.00004 -0.00004 1.05441 D42 0.41600 0.00000 0.00000 -0.00013 -0.00013 0.41587 D43 -1.72283 0.00000 0.00000 -0.00007 -0.00007 -1.72290 D44 2.59352 0.00000 0.00000 0.00002 0.00002 2.59354 D45 2.39860 0.00000 0.00000 -0.00009 -0.00009 2.39850 D46 0.25977 0.00000 0.00000 -0.00004 -0.00004 0.25973 D47 -1.70707 0.00000 0.00000 0.00005 0.00005 -1.70701 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-9.406011D-09 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(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8415 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8754 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.74 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9598 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3046 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1273 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0404 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2089 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9408 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8278 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0518 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0469 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4102 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.549 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7864 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2419 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9255 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3269 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5675 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8235 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.737 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9935 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5128 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9059 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4025 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5802 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2399 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2515 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.75 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6625 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6197 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7199 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4663 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.194 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9702 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2569 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5324 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2405 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8266 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9463 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.393 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8341 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2399 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9497 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.306 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5551 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2552 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.4891 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0352 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8403 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7741 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1014 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1413 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.9305 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8034 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6162 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.827 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4391 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7617 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5779 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1139 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5464 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1433 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.665 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2293 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4154 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8351 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7109 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5979 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4295 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8836 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C8H8O2S1|LB3714|14-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-6.5408229453,-0.5789528152,-0.2155624892|C, -5.1471164429,-0.5884724645,-0.1438464555|C,-4.436990693,0.6141335707, 0.0133055413|C,-5.1454854991,1.8298848243,0.0768744339|C,-6.5442584328 ,1.831175644,0.0011409397|C,-7.241865094,0.6297280042,-0.1367229713|H, -7.0845440596,-1.5156121754,-0.3318745489|H,-4.6099555373,-1.533265394 4,-0.2018894494|H,-7.0904890184,2.7726934641,0.0478592485|H,-8.3290694 907,0.6336327051,-0.1883711691|O,-3.3458345314,3.122785735,-0.81508469 8|S,-2.1216423347,1.9764757949,-0.7319760784|O,-1.1026657788,2.4159640 368,0.224393898|C,-4.3812427366,3.1194741464,0.1752798672|H,-4.9845185 752,4.0091676154,-0.0964396383|H,-3.9396966985,3.276187229,1.178305019 4|C,-2.9598527863,0.5942574904,0.150135554|H,-2.6783463547,0.637690102 ,1.225990293|H,-2.5149642806,-0.3482370727,-0.2197115269||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.234e-010|RMSF=6.759e-006|Z eroPoint=0.1356112|Thermal=0.145|Dipole=-1.3033025,-0.9549774,-0.26367 01|DipoleDeriv=-0.0989961,-0.1536932,-0.0226015,-0.0664091,-0.1097921, 0.0045929,-0.0101751,-0.0139231,-0.1042335,-0.3372099,0.0995872,0.0298 393,-0.0396918,-0.2460165,0.0069384,-0.0178044,0.0016483,-0.2317086,0. 6204204,0.1159924,0.0070894,-0.1229681,-0.1185843,-0.0042356,0.0957951 ,0.0241704,0.1292557,-0.2870985,-0.056998,0.0201175,0.1377731,-0.02399 09,0.024082,0.0075299,-0.0335281,-0.1270935,-0.0558837,0.1197145,0.023 0294,0.0526301,-0.1439664,0.0129693,0.0188609,0.0153674,-0.1170611,-0. 3191439,-0.023966,-0.0009184,-0.0418048,-0.2815181,-0.0212693,-0.01386 26,-0.0054696,-0.1906379,0.144395,0.099826,0.0087891,0.1202487,0.25288 37,0.0127674,0.0144121,0.0148129,0.1486511,0.1152318,-0.0853272,-0.009 0856,-0.0577086,0.2656463,0.0005399,-0.0069666,0.0056587,0.1618867,0.1 547449,-0.0941268,-0.0096401,-0.1126636,0.2175156,0.0055162,-0.0073275 ,0.0034947,0.1480449,0.340958,0.0169737,0.0058912,-0.0033159,0.0833658 ,-0.0065565,0.009241,-0.0078606,0.1581326,-1.1065482,0.126291,-0.02897 53,0.0134608,-0.5718576,0.0826957,0.4028987,-0.1296016,-0.602683,2.152 1718,-0.0432003,-0.0294427,0.2252831,1.3536082,-0.1710066,0.4714675,0. 0604187,1.2569825,-1.1254296,-0.0568732,0.1641517,-0.2585421,-0.634559 3,0.0586001,-0.7334633,-0.174733,-0.691457,0.3217244,0.3011186,-0.2372 933,0.3777882,-0.0977793,-0.0117303,-0.4509548,0.0183113,0.0808741,0.0 44571,-0.0192747,0.0411145,-0.0798436,0.2361414,-0.0028954,0.1031242,- 0.0643058,0.1080827,0.0525798,-0.0280074,0.0429141,-0.0218966,0.111566 1,0.0276768,0.0405003,0.0858444,0.1609694,-0.9504897,-0.1769854,-0.057 7495,-0.0228293,-0.7236384,-0.0391371,0.0084502,0.237454,-0.7886094,0. 1598635,-0.0521871,0.0426044,-0.0622697,0.1592545,0.0177082,0.0241199, -0.0701843,0.3042555,0.1740472,-0.0887463,0.0101403,-0.0371835,0.27171 83,0.0027288,0.0441605,0.0325051,0.196374|Polar=138.8648965,11.9757191 ,106.5034037,3.8273985,1.2952299,38.0818072|HyperPolar=-278.903196,-91 .0576556,53.5228015,-9.0481482,-81.4994484,-76.502595,-55.132421,-52.3 992027,14.0738529,4.9916712|PG=C01 [X(C8H8O2S1)]|NImag=0||0.64978983,- 0.02091735,0.61713964,0.02382904,0.04397309,0.14773108,-0.32679175,-0. 06463732,-0.01922529,0.65637133,0.06662058,-0.09595383,0.00107489,0.01 044845,0.60438056,-0.00698340,-0.00634518,-0.06516570,0.02951222,0.045 34592,0.14566109,-0.04777161,-0.02725041,-0.00548476,-0.13801886,-0.14 902996,-0.01710165,0.68778862,-0.13508513,0.05364150,-0.00332450,-0.02 746354,-0.25268277,-0.02092176,-0.00297135,0.65633704,-0.01618521,0.00 296515,0.00402417,-0.00623293,-0.02630500,-0.06751025,0.04256665,0.043 25171,0.16988188,-0.08925333,0.04813106,-0.00026297,0.09854604,0.05076 655,0.00960368,-0.14117004,0.03254325,-0.00281191,0.68670796,0.0440511 5,-0.03391860,-0.00028802,-0.05100289,-0.08736764,-0.01009218,0.148480 41,-0.24587984,-0.00820156,0.01073788,0.66163689,-0.00137615,-0.000100 84,-0.00313027,0.00075059,-0.00514034,0.00482737,0.00803160,-0.0139283 6,-0.06579019,0.01894710,0.03301037,0.16674773,0.10179777,-0.05483307, 0.00021735,-0.08927696,-0.04513370,-0.00894115,-0.04241305,0.13354480, 0.00928893,-0.31313134,-0.05400907,-0.01759349,0.63967844,0.05429102,- 0.09417268,-0.00613565,-0.04721360,-0.03450577,-0.00561762,0.02895487, 0.05144796,0.00655513,0.06815439,-0.09004630,0.00178280,0.02389942,0.6 2775172,0.01020585,-0.01169262,0.00563185,-0.00890322,-0.00565009,-0.0 0381384,0.00035201,0.01145557,0.00591930,-0.00667410,-0.00415033,-0.06 421308,0.02700164,0.04013505,0.14619467,-0.15178395,0.16212493,0.01091 712,-0.04525644,0.03077036,0.00009264,-0.00623871,0.00024478,0.0004006 5,-0.04413424,-0.02982510,-0.00476946,-0.15401597,-0.16517200,-0.01903 067,0.61351029,0.02913950,-0.26001042,-0.01769072,0.13902507,0.0511527 0,0.01172123,-0.00258275,-0.11530639,-0.01089298,-0.13754256,0.0487725 4,-0.00403384,-0.03320235,-0.26551380,-0.01800114,0.00140810,0.6515807 9,-0.00054326,-0.01099705,-0.06663209,0.00941262,0.00525284,0.00745399 ,-0.00041160,-0.00937923,-0.00425394,-0.01439995,0.00166084,0.00467632 ,-0.00749544,-0.02551020,-0.06715289,0.02209907,0.04658289,0.14592778, -0.08009005,-0.07945151,-0.00942943,-0.03112085,-0.02645747,-0.0043715 1,-0.00303939,0.00074483,-0.00038414,0.00033467,0.00007197,0.00005945, -0.00105072,0.00139997,-0.00023021,0.00691204,0.00983845,0.00100966,0. 10846068,-0.07935361,-0.17108746,-0.01627549,-0.01176854,-0.00262622,- 0.00138964,-0.00026102,0.00015330,-0.00052344,0.00033230,0.00039251,0. 00010383,0.00158723,-0.00213094,-0.00067431,-0.00482468,-0.03990239,-0 .00456371,0.09360417,0.21505809,-0.00931130,-0.01634377,-0.04410775,-0 .00313844,-0.00217915,0.00520032,-0.00059947,-0.00030237,0.00559371,0. 00017313,-0.00011897,0.00025118,-0.00018566,-0.00062042,0.00521241,-0. 00041555,-0.00374992,0.00538909,0.01317753,0.02290484,0.02649229,-0.03 101834,0.02703825,0.00052408,-0.07879094,0.07925710,0.00532033,0.00783 282,-0.01040052,-0.00079980,-0.00108994,-0.00096647,-0.00043280,0.0003 8681,-0.00020532,-0.00003846,-0.00314206,-0.00055461,-0.00050289,-0.00 075014,0.00014772,0.00004661,0.10814445,0.01315733,-0.00341473,-0.0001 1639,0.07929272,-0.17420937,-0.00801157,0.00332903,-0.03974374,-0.0043 0343,-0.00141312,-0.00211054,-0.00078879,-0.00038384,0.00039608,0.0000 4367,-0.00010613,0.00047448,-0.00049066,-0.00017245,0.00090708,0.00020 401,-0.09328553,0.21914795,-0.00054103,0.00054758,0.00556674,0.0050810 4,-0.00819353,-0.04172680,0.00053091,-0.00451840,0.00550495,-0.0003872 7,-0.00093162,0.00507543,-0.00019562,-0.00002535,0.00007620,-0.0004493 8,-0.00029697,0.00542536,0.00001563,0.00022281,-0.00129018,-0.00409001 ,0.01320700,0.02413718,-0.00100873,-0.00133110,-0.00046660,0.00035869, -0.00012754,0.00001489,-0.00294244,-0.00069123,-0.00056387,-0.03104411 ,0.02646984,0.00013112,-0.08059255,0.08038703,0.00446960,0.00702532,-0 .00954109,-0.00068940,0.00022707,-0.00015819,0.00000316,-0.00005988,0. 00010401,0.00004920,0.10994585,-0.00155982,-0.00213949,-0.00072201,-0. 00039656,0.00050506,0.00002097,0.00040995,-0.00011181,-0.00044208,0.01 210572,-0.00219414,-0.00016595,0.08000706,-0.17191749,-0.00604070,0.00 488867,-0.04034346,-0.00359447,0.00016104,-0.00040329,-0.00000205,0.00 009901,-0.00018673,0.00005332,-0.09418858,0.21660596,-0.00069837,-0.00 058054,0.00543398,0.00025276,0.00018671,0.00011030,-0.00040842,-0.0007 1588,0.00529698,-0.00149837,0.00070320,0.00580129,0.00512406,-0.005809 86,-0.04213202,0.00034829,-0.00464432,0.00542550,0.00003935,0.00000439 ,-0.00037379,0.00005789,0.00006478,-0.00083571,-0.00305331,0.01060841, 0.02409498,-0.02665836,0.01466198,-0.00016354,-0.00022271,0.00145395,- 0.00010886,-0.00009918,0.00020165,-0.00014247,-0.00020553,-0.00163853, -0.00041459,-0.02689394,-0.01458833,-0.00277633,-0.21916605,0.00072386 ,-0.00846924,0.00049578,0.00053430,0.00012498,-0.00023803,0.00011186,0 .00000629,0.00050447,-0.00056888,0.00002610,0.27236650,0.02902353,-0.0 0705488,0.00024099,0.00116618,-0.00254825,-0.00066190,-0.00003277,0.00 010816,-0.00001536,-0.00094735,-0.00240830,-0.00067544,-0.02896484,-0. 00692714,-0.00256152,0.00066602,-0.03419419,0.00065981,0.00083933,-0.0 0032944,0.00012028,0.00042726,0.00005686,0.00005461,-0.00087168,-0.000 32546,0.00004424,-0.00078480,0.05364703,0.00112268,-0.00046053,0.00550 315,-0.00016592,-0.00066801,0.00510686,-0.00011551,0.00003359,0.000273 19,-0.00038433,-0.00080337,0.00536956,-0.00406823,-0.00176151,0.005014 21,-0.00840170,0.00066009,-0.04172865,0.00016388,0.00011057,-0.0011621 0,0.00005585,0.00003643,-0.00027582,0.00001364,0.00006282,-0.00126845, 0.01175009,0.00271577,0.02423792,-0.00246402,0.00062880,0.00004385,0.0 0343891,0.00113955,0.00029412,-0.00820564,0.00063361,-0.00215896,-0.03 766998,-0.02611436,0.02184745,0.00174266,-0.00152818,0.00125624,-0.000 29915,-0.00272811,-0.00131500,0.00029877,0.00041395,0.00010228,-0.0003 6551,0.00014491,-0.00000442,0.00048500,-0.00027554,0.00016233,0.000114 37,-0.00014497,-0.00009601,0.29703991,0.00095662,-0.00054741,-0.000020 83,-0.00165626,-0.00050154,-0.00093260,0.00450681,-0.00134110,0.001359 76,-0.02183025,-0.00282154,0.01640614,-0.00227946,-0.00162559,-0.00086 287,-0.00056567,0.00136668,-0.00052851,0.00003150,0.00009792,0.0001364 5,0.00004405,0.00020475,0.00003759,0.00001906,-0.00045250,0.00007684,0 .00022034,-0.00005081,0.00009489,-0.06494174,0.14237267,0.00089374,-0. 00021317,-0.00001339,-0.00130881,-0.00022057,-0.00001075,0.00308949,-0 .00106368,0.00104701,0.02134197,0.01612051,-0.00438543,-0.00128327,0.0 0069161,-0.00060417,0.00032222,0.00099742,0.00043801,-0.00013595,-0.00 020505,-0.00007290,0.00017612,-0.00010796,-0.00013749,-0.00020808,0.00 015449,-0.00019974,-0.00011364,0.00008617,-0.00001775,-0.13647725,-0.0 4046336,0.21812842,0.00082309,-0.00014335,-0.00031818,-0.00191209,0.00 092480,0.00016512,-0.01878893,-0.01639275,0.00858962,0.00114602,0.0015 6680,-0.00110029,-0.00053739,-0.00014354,-0.00054330,0.00083227,0.0011 4102,0.00024490,-0.00035761,-0.00060203,-0.00006070,0.00048970,-0.0005 8910,0.00009980,-0.00028236,0.00044859,0.00014388,-0.00064387,0.000041 31,0.00005096,-0.09244309,0.05757353,0.01004895,0.41670763,-0.00197287 ,0.00100163,-0.00002465,0.00451952,0.00133902,0.00147632,-0.02311330,- 0.00375564,0.00038067,-0.00329674,-0.00298088,0.00091905,0.00154497,-0 .00069664,0.00095997,0.00074763,-0.00219691,-0.00025647,0.00007408,-0. 00010109,-0.00011120,-0.00036553,-0.00035448,0.00003934,0.00010753,0.0 0045985,-0.00004112,-0.00050198,-0.00003395,-0.00013991,0.05834413,-0. 07116394,0.00694081,0.04858882,0.23660804,0.00009528,-0.00028859,0.000 04147,-0.00071325,0.00025451,-0.00044490,0.00543359,0.00373168,0.00070 860,0.00114634,-0.00055923,-0.00057128,-0.00042584,0.00036317,-0.00026 160,0.00022662,0.00030303,-0.00000641,-0.00009357,-0.00007382,0.000072 42,0.00007398,-0.00018339,0.00027571,-0.00018119,-0.00001728,0.0001421 4,-0.00014155,0.00000482,0.00009450,0.00365900,0.01576690,-0.04452355, 0.10926496,0.03226813,0.34846603,-0.00023066,-0.00015221,-0.00017481,- 0.00087146,-0.00042437,-0.00022234,0.00206956,-0.00193093,0.00163142,- 0.00075561,0.00009932,0.00006035,0.00018180,0.00001262,-0.00000976,-0. 00051917,-0.00027655,-0.00008058,0.00010421,0.00028541,0.00006406,-0.0 0014513,0.00040756,0.00013487,0.00014973,-0.00018627,0.00001295,0.0003 6987,-0.00001472,0.00004458,-0.02080268,0.00549829,-0.01164384,-0.2186 5789,-0.08794254,-0.17681500,0.25739377,0.00003733,-0.00019712,-0.0001 0263,-0.00106010,-0.00009010,-0.00012792,0.00093565,-0.00191334,0.0012 4319,0.00006833,0.00039026,0.00014084,-0.00011978,0.00016801,-0.000140 27,-0.00023139,0.00012820,-0.00002617,0.00002167,0.00010906,0.00003017 ,0.00004613,0.00013912,0.00006914,0.00005416,-0.00017176,0.00000615,0. 00018731,-0.00000507,0.00003925,0.01092152,-0.00185535,0.00782229,-0.0 9046510,-0.05359092,-0.08219292,0.10305972,0.06807433,0.00005633,-0.00 009087,-0.00006590,-0.00057956,-0.00055010,-0.00013050,0.00343819,-0.0 0001857,0.00042755,-0.00064741,0.00046713,0.00061280,0.00004048,-0.000 09134,0.00007091,-0.00045377,-0.00003289,-0.00002256,0.00008956,0.0001 9715,0.00001154,-0.00008142,0.00031161,-0.00005160,0.00012680,-0.00014 967,-0.00007325,0.00029876,-0.00000908,-0.00001935,-0.01255520,0.00358 604,0.00820173,-0.18294773,-0.08452985,-0.21607496,0.20102032,0.081754 94,0.19757133,0.00220450,-0.00072197,-0.00002179,-0.00292598,0.0008161 4,-0.00048201,0.01363242,0.00162416,0.00233693,-0.08920725,-0.06698594 ,-0.01039370,-0.03436634,-0.02840825,-0.00439033,-0.00258308,0.0033691 3,0.00062259,-0.00019960,-0.00032932,-0.00004189,0.00036223,0.00014343 ,0.00001160,-0.00192896,-0.00006880,-0.00036086,-0.00031235,-0.0003653 0,-0.00004369,-0.11903073,-0.00925875,0.09090122,-0.04018455,0.0309014 1,0.01179250,0.00047411,-0.00195124,0.00032766,0.42326777,0.00145867,- 0.00034732,-0.00000033,0.00066409,-0.00234755,-0.00089399,-0.00280612, -0.04683605,-0.00239071,-0.07255466,-0.18835057,-0.01457552,-0.0204859 3,-0.00681842,-0.00204905,0.00026487,0.00244368,0.00066216,-0.00013932 ,-0.00020204,0.00001821,-0.00018848,-0.00041136,-0.00002146,-0.0000489 3,0.00061904,0.00010555,-0.00003188,0.00004982,0.00002964,0.00248891,- 0.04170957,0.01020041,0.02107678,-0.00707620,-0.01798742,0.00136950,0. 00197969,0.00300308,0.00617382,0.47329776,-0.00097148,0.00010054,0.000 05601,0.00129877,-0.00014427,0.00522199,-0.00400352,-0.00268486,0.0036 7687,-0.01372242,-0.01761171,-0.06017452,-0.00195255,-0.00256529,0.005 38252,-0.00055061,-0.00128967,0.00504256,0.00018167,0.00029463,-0.0008 2158,-0.00017482,0.00011373,-0.00030204,0.00028047,0.00003291,-0.00132 835,0.00009516,-0.00007180,-0.00032824,0.10058477,0.01770882,-0.148950 82,0.01497435,-0.01622516,0.00785682,-0.00391595,-0.00011965,-0.003954 92,0.00235860,0.00476662,0.40661123,0.00011916,-0.00010246,0.00001231, 0.00014982,-0.00049306,-0.00019835,-0.00126796,-0.00108146,-0.00032443 ,0.00756214,-0.00852464,0.00196221,-0.00050459,-0.00160747,0.00001170, -0.00014039,0.00023414,-0.00000295,0.00002097,0.00004538,0.00001695,-0 .00008080,-0.00003909,-0.00000828,-0.00046852,-0.00031833,0.00004219,0 .00004412,-0.00003362,0.00000467,-0.03046373,0.02209383,0.00837754,-0. 00275629,0.00170580,0.00419241,-0.00007086,-0.00076760,-0.00101888,-0. 08141149,0.07504521,-0.02478069,0.11405298,0.00026115,0.00005571,0.000 01798,0.00018353,-0.00048360,-0.00031375,-0.00154040,-0.00145763,-0.00 000155,0.00452927,-0.03639617,0.00625391,-0.00086202,-0.00142796,0.000 04548,0.00017161,0.00020632,-0.00017736,-0.00005004,-0.00008489,0.0000 2996,-0.00004724,-0.00008399,0.00000339,-0.00072731,0.00010773,0.00009 526,-0.00005111,0.00004885,0.00001500,0.01484418,-0.00446873,-0.006714 06,0.00102903,0.00030309,0.00080415,-0.00056176,-0.00039944,-0.0005980 6,0.07427882,-0.14463040,0.03615979,-0.09508864,0.18724315,-0.00002733 ,0.00004254,0.00000821,-0.00001972,0.00000309,-0.00008543,-0.00026461, -0.00018243,0.00041473,0.00000609,-0.00013615,0.00396890,0.00038521,0. 00007576,0.00005808,-0.00004507,-0.00002237,-0.00008964,-0.00000710,-0 .00000993,0.00001325,0.00002214,-0.00001661,0.00000356,0.00004463,-0.0 0005170,0.00026186,0.00000406,-0.00001120,0.00003212,0.01821696,-0.014 65610,0.00219475,0.00273405,-0.00098529,-0.00398367,0.00051094,0.00072 268,0.00110799,-0.02807569,0.04042499,-0.04601264,0.02138530,-0.039449 18,0.05036699,-0.00027640,0.00008274,-0.00000143,0.00013294,0.00018267 ,0.00047679,-0.00036510,0.00005478,-0.00024281,-0.00897056,-0.01290012 ,-0.01447217,-0.00003452,-0.00031795,-0.00001371,-0.00001670,-0.000313 50,0.00038719,0.00001898,0.00003402,-0.00007266,0.00001335,-0.00000249 ,-0.00001810,-0.00001345,-0.00012558,-0.00019377,-0.00000454,-0.000000 17,-0.00002177,-0.00316708,0.00341249,0.02604786,0.00135069,-0.0003437 4,0.00390197,0.00083445,-0.00057238,-0.00091055,-0.06314738,-0.0086416 6,-0.07259899,-0.00536584,0.00362590,-0.01414909,0.07855509,-0.0000698 6,0.00008840,0.00001568,0.00021132,-0.00002610,0.00058381,-0.00093728, -0.00091028,-0.00037720,-0.01784978,-0.01229359,-0.02097452,-0.0002677 6,-0.00139571,-0.00011496,-0.00036601,-0.00015362,0.00060929,-0.000000 48,-0.00000538,-0.00009719,-0.00001513,0.00000324,-0.00005382,0.000072 05,0.00002638,-0.00016070,-0.00002669,-0.00005301,-0.00003931,0.000567 70,0.00340300,-0.00265009,0.00195576,-0.00026355,-0.00199387,-0.000641 43,-0.00029291,-0.00015020,-0.00760513,-0.03599070,-0.02051989,0.00917 751,0.00114954,0.01402733,0.01569844,0.04661007,0.00034968,0.00005614, 0.00000729,-0.00034428,-0.00015297,-0.00013070,0.00059055,0.00025899,0 .00029839,-0.01002714,-0.01027383,-0.00499789,0.00002472,-0.00024155,- 0.00030211,-0.00008624,0.00022289,0.00002116,-0.00005927,-0.00010080,0 .00000189,0.00003665,-0.00002486,0.00002769,-0.00007952,0.00009048,0.0 0004738,-0.00004774,0.00000624,0.00002258,0.01079798,-0.00347081,-0.03 793398,0.00151346,0.00024109,0.00011353,-0.00054995,-0.00040920,-0.001 22451,-0.06461726,-0.02164948,-0.16884752,-0.00935413,0.00396481,-0.00 872390,0.07228245,0.03169435,0.22210164,0.00266301,-0.00323780,-0.0005 9320,-0.04030869,-0.02066464,-0.00727333,-0.25112577,0.00246851,-0.015 26566,-0.03390745,0.02059555,-0.00065022,-0.00087804,0.00170226,-0.001 22409,-0.00112125,0.00199044,0.00010129,-0.00024496,0.00044007,0.00019 469,-0.00098473,0.00014437,0.00005052,-0.00022178,-0.00052702,0.000058 45,0.00065988,-0.00000729,0.00019790,0.01276005,0.00783691,-0.01194771 ,-0.05687277,-0.01944744,0.02845710,-0.01690634,-0.02132874,-0.0030387 3,-0.00495013,-0.00429304,0.00355638,0.00075809,-0.00001713,-0.0008673 0,0.00049647,-0.00004532,-0.00051869,0.49399718,0.00019211,-0.00299720 ,-0.00076615,-0.02993885,-0.00392696,-0.00405626,0.01021662,-0.0543518 2,-0.00069117,0.02827482,-0.00393116,0.00228028,-0.00023509,-0.0026797 7,-0.00079805,-0.00002877,0.00190428,0.00012202,-0.00052280,0.00004945 ,0.00010986,-0.00024371,-0.00104404,0.00001500,0.00049092,-0.00007410, 0.00004407,-0.00001314,0.00002414,0.00010897,0.00737498,-0.01980751,0. 00747929,-0.01952893,-0.05943389,0.02396267,-0.02025165,-0.01318698,-0 .00269648,-0.00204073,-0.00467010,0.00242320,-0.00021042,0.00046005,0. 00011842,-0.00000177,0.00046294,-0.00025215,-0.02933132,0.35953556,0.0 0016437,-0.00053954,0.00512009,-0.00607598,-0.00348316,0.00589800,-0.0 1776590,-0.00060713,-0.06104945,-0.00066341,0.00162670,0.00572495,0.00 036931,-0.00114889,0.00493674,-0.00049829,0.00004467,0.00012595,-0.000 00748,0.00004433,-0.00048769,-0.00026648,0.00021937,-0.00195507,0.0001 3453,0.00010739,-0.00045147,0.00020595,0.00007578,-0.00088275,-0.00511 907,0.00503478,0.00884790,0.03098756,0.03397588,-0.07920996,-0.0098545 3,-0.00894443,0.01674025,0.00011273,0.00058074,-0.00348010,-0.00039595 ,-0.00022219,0.00055573,-0.00048455,0.00017807,-0.00076722,0.02744006, 0.03463150,0.35057384,-0.00020774,-0.00000937,0.00075945,-0.00103880,0 .00006034,0.00015525,-0.02300189,-0.00149681,-0.02859200,-0.00106965,0 .00005203,-0.00024154,0.00018510,-0.00007365,0.00080067,0.00000851,-0. 00016355,0.00002336,-0.00003799,-0.00005679,-0.00008477,0.00004657,-0. 00002566,-0.00031023,-0.00001431,0.00006514,-0.00006801,-0.00003065,0. 00001301,-0.00013873,-0.00075341,-0.00013250,0.00043961,0.00474354,-0. 00467207,0.01139088,-0.00063648,0.00122037,-0.00245476,0.00051467,0.00 038526,-0.00059753,-0.00006890,0.00001575,0.00005491,-0.00003906,0.000 10880,0.00006972,-0.04218247,-0.00149875,-0.04192058,0.05914366,-0.000 30110,0.00016368,0.00004229,0.00030412,-0.00007333,0.00028062,-0.00110 528,0.00469421,0.00005572,0.00020572,-0.00075227,-0.00025680,0.0002269 9,0.00009806,0.00012471,-0.00003202,-0.00040514,-0.00002670,0.00002406 ,0.00003507,-0.00002405,-0.00027716,0.00006861,-0.00015446,-0.00000697 ,-0.00000025,0.00001794,0.00003755,0.00000086,-0.00002258,-0.00053524, -0.00005384,-0.00071357,-0.00467319,-0.00772565,0.02533492,0.00142022, 0.00078928,-0.00237418,0.00068804,0.00066392,-0.00005544,0.00005238,-0 .00007052,-0.00006093,0.00012749,-0.00033683,0.00010750,0.00023898,-0. 03027729,-0.00741802,0.00412231,0.03659150,0.00002567,0.00002043,0.000 06320,0.00023407,0.00019597,-0.00034521,-0.01891724,-0.00088081,-0.008 68614,0.00071053,0.00005406,-0.00008390,-0.00022302,-0.00020101,-0.000 02174,0.00018433,0.00015032,-0.00002393,-0.00000495,-0.00006517,0.0000 3358,0.00000283,-0.00012583,0.00009991,-0.00000142,0.00004678,0.000043 51,-0.00008977,-0.00000074,0.00001283,0.00125759,-0.00121704,-0.000313 25,0.00780081,0.01801561,-0.01915280,-0.00200010,-0.00103343,-0.002532 65,-0.00063337,-0.00006629,0.00033065,-0.00000657,0.00007117,-0.000026 53,0.00007887,0.00002620,0.00019395,-0.04371611,-0.00910041,-0.1982338 8,0.05540862,0.00402870,0.24301394,0.00015728,0.00012103,-0.00016183,- 0.00246265,-0.00010882,0.00004756,-0.02687245,0.02545203,0.00889127,-0 .00268941,-0.00015591,-0.00034666,-0.00027592,0.00045648,-0.00026313,0 .00012843,0.00003419,0.00000899,0.00001837,-0.00007034,0.00000703,-0.0 0061061,-0.00081803,0.00002462,-0.00011883,0.00002991,0.00001290,-0.00 007972,-0.00000944,0.00003176,-0.00021715,-0.00152558,0.00148120,0.007 34271,-0.00488270,-0.00126520,-0.00197965,-0.00005572,-0.00070815,-0.0 0020846,0.00026241,-0.00006106,-0.00010778,0.00000671,0.00009137,-0.00 000150,0.00003321,0.00001887,-0.06163009,0.05729886,0.02363530,0.00443 993,-0.00051742,-0.00011059,0.08516802,0.00007463,-0.00025241,0.000102 51,-0.00068160,-0.00003539,-0.00006582,0.01479787,-0.00208822,-0.00166 640,-0.00041069,0.00025779,-0.00025653,-0.00003841,-0.00000563,-0.0000 2953,-0.00013420,0.00000027,0.00000106,-0.00001718,0.00007122,-0.00000 460,-0.00050987,0.00016103,-0.00005424,-0.00001215,-0.00000372,-0.0000 0508,0.00007255,-0.00000497,-0.00001188,-0.00123300,-0.00104640,0.0018 5647,-0.00181288,-0.03033808,0.00050197,0.00023202,-0.00007521,0.00197 303,-0.00026008,0.00033611,-0.00030971,-0.00008724,-0.00007114,0.00016 711,0.00000008,-0.00002107,-0.00006697,0.06348494,-0.16605486,-0.05415 661,0.00208620,-0.00341018,-0.00991818,-0.07555108,0.20258058,-0.00010 694,-0.00005146,-0.00007084,0.00016784,0.00037483,-0.00011602,0.001038 37,-0.00020644,0.00422438,-0.00045152,-0.00047509,0.00028987,-0.000085 72,0.00012580,0.00000809,0.00010980,-0.00003006,-0.00001555,-0.0000132 7,-0.00000123,0.00004398,0.00007011,-0.00003103,0.00038189,-0.00002454 ,0.00000844,0.00000387,-0.00004361,-0.00000172,0.00001675,-0.00049685, 0.00194333,-0.00169547,-0.00165190,0.00709368,0.00645739,0.00179131,0. 00126986,-0.00059101,0.00059589,-0.00015654,0.00002010,0.00008493,0.00 001525,-0.00006451,0.00000473,-0.00000276,0.00009248,0.02504024,-0.052 93298,-0.05200954,0.00530550,-0.01888560,-0.01437166,-0.03133423,0.061 94347,0.05739565||-0.00000942,0.00000597,-0.00000070,0.00000612,0.0000 0061,-0.00000142,-0.00000138,-0.00001277,0.00000350,0.00000025,0.00000 696,0.00000086,0.00000495,0.00000722,-0.00000379,0.00000044,-0.0000110 6,0.00000132,0.00000050,-0.00000037,0.00000085,-0.00000075,-0.00000070 ,0.00000178,-0.00000078,-0.00000093,0.00000046,0.00000012,0.00000058,- 0.00000028,0.00001114,0.00001327,-0.00000939,0.00000828,0.00000796,-0. 00000981,0.00000239,0.00000541,-0.00000031,-0.00001970,-0.00000148,0.0 0000350,0.00000448,-0.00000119,-0.00000299,0.00000307,-0.00000554,0.00 000615,-0.00000791,-0.00001942,0.00001693,0.00000066,0.00000374,0.0000 0192,-0.00000244,0.00000173,-0.00000857|||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:10:42 2017.