Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3 \endo_prod_irc.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81763 -1.07113 0.06488 C -1.58604 -1.39158 0.63656 C -0.5358 -0.45902 0.6238 C -0.72861 0.8005 0.02497 C -1.969 1.10904 -0.55414 C -3.01056 0.18067 -0.53087 H 0.88988 -1.87829 1.42411 H -3.62825 -1.79837 0.07686 H -1.43642 -2.3705 1.0882 C 0.78859 -0.80151 1.20267 C 0.35707 1.83638 0.00173 H -2.12095 2.07754 -1.02957 H -3.9699 0.42711 -0.98199 H 0.32952 2.45917 0.92171 O 1.70068 1.33609 -0.04407 S 2.08511 -0.29027 0.00736 O 1.80758 -0.98037 -1.24748 H 0.28625 2.49468 -0.88999 H 0.96172 -0.26946 2.15671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,16) 1.8361 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1106 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1003 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9465 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2561 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8655 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8772 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6986 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.667 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.613 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5569 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6688 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7704 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4385 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9208 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6401 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9474 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0234 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6362 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.1614 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3958 estimate D2E/DX2 ! ! A22 A(7,10,16) 109.7175 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3688 estimate D2E/DX2 ! ! A24 A(16,10,19) 108.4866 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8586 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.9362 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0503 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.1882 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3236 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.9344 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.6163 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.3838 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.0946 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.9531 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.319 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2661 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9489 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.619 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5684 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6221 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2725 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.963 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2096 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2562 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.463 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.7995 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 133.2322 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.6283 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.5114 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -45.0786 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.0608 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2767 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8498 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5285 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 30.9607 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 150.033 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.7578 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -149.753 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.6807 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9938 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2809 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2768 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 59.2825 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -57.5426 estimate D2E/DX2 ! ! D39 D(7,10,16,15) -177.4976 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 65.6773 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -61.6815 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -178.5065 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -3.239 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 118.8584 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -126.6607 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -37.3801 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 74.7541 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817629 -1.071134 0.064884 2 6 0 -1.586035 -1.391576 0.636563 3 6 0 -0.535796 -0.459017 0.623800 4 6 0 -0.728605 0.800499 0.024969 5 6 0 -1.968995 1.109038 -0.554135 6 6 0 -3.010560 0.180667 -0.530869 7 1 0 0.889881 -1.878292 1.424113 8 1 0 -3.628252 -1.798371 0.076864 9 1 0 -1.436424 -2.370501 1.088201 10 6 0 0.788586 -0.801512 1.202666 11 6 0 0.357073 1.836376 0.001727 12 1 0 -2.120947 2.077535 -1.029572 13 1 0 -3.969898 0.427109 -0.981993 14 1 0 0.329519 2.459170 0.921705 15 8 0 1.700683 1.336092 -0.044072 16 16 0 2.085109 -0.290272 0.007358 17 8 0 1.807583 -0.980373 -1.247475 18 1 0 0.286251 2.494680 -0.889992 19 1 0 0.961716 -0.269455 2.156707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427722 1.404575 0.000000 4 C 2.805107 2.431959 1.407890 0.000000 5 C 2.420024 2.795978 2.429071 1.403255 0.000000 6 C 1.399696 2.421594 2.804802 2.429088 1.395447 7 H 4.030464 2.643348 2.165040 3.428268 4.583751 8 H 1.089094 2.156246 3.414131 3.894197 3.406512 9 H 2.154822 1.088418 2.163463 3.418583 3.884339 10 C 3.791046 2.511468 1.485388 2.501055 3.786925 11 C 4.305385 3.820780 2.540279 1.500759 2.499719 12 H 3.405483 3.885469 3.417666 2.163676 1.089549 13 H 2.160650 3.407366 3.893180 3.414582 2.156781 14 H 4.806426 4.310325 3.058322 2.162164 3.046987 15 O 5.120718 4.325038 2.944539 2.488587 3.711907 16 S 4.964866 3.884079 2.697706 3.017794 4.325402 17 O 4.808649 3.903246 3.043831 3.350055 4.371373 18 H 4.822954 4.575895 3.419306 2.176542 2.668134 19 H 4.393388 3.171912 2.151344 2.923404 4.223503 6 7 8 9 10 6 C 0.000000 7 H 4.824387 0.000000 8 H 2.160434 4.715400 0.000000 9 H 3.407015 2.401417 2.480775 0.000000 10 C 4.289910 1.103972 4.665792 2.724977 0.000000 11 C 3.790248 4.013206 5.394427 4.700518 2.930343 12 H 2.153654 5.543845 4.303349 4.973787 4.662315 13 H 1.088382 5.892510 2.488104 4.304743 5.378235 14 H 4.296240 4.402272 5.874041 5.145095 3.304804 15 O 4.875222 3.625635 6.183610 4.986212 2.637352 16 S 5.145611 2.440814 5.909457 4.230457 1.836055 17 O 5.007598 2.964088 5.654317 4.232189 2.659612 18 H 4.043833 4.984209 5.889689 5.527282 3.936552 19 H 4.817121 1.769240 5.266036 3.362614 1.106008 11 12 13 14 15 11 C 0.000000 12 H 2.694869 0.000000 13 H 4.655794 2.478869 0.000000 14 H 1.111302 3.155616 5.122336 0.000000 15 O 1.434458 4.015695 5.819058 2.018445 0.000000 16 S 2.740214 4.936865 6.177100 3.387854 1.671971 17 O 3.405666 4.983135 5.952375 4.326716 2.612588 18 H 1.110650 2.447058 4.732665 1.812561 2.014578 19 H 3.073118 5.016328 5.887058 3.061094 2.822637 16 17 18 19 16 S 0.000000 17 O 1.458721 0.000000 18 H 3.434688 3.810281 0.000000 19 H 2.425314 3.579015 4.168821 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 2.823361 -0.914184 0.155676 2 6 0 1.608944 -1.421592 -0.306981 3 6 0 0.509622 -0.567237 -0.492457 4 6 0 0.635853 0.804773 -0.202958 5 6 0 1.859727 1.302787 0.269523 6 6 0 2.950122 0.449626 0.443954 7 1 0 -0.839692 -2.205150 -0.921399 8 1 0 3.672265 -1.581340 0.298478 9 1 0 1.511129 -2.484755 -0.518575 10 6 0 -0.796273 -1.102560 -0.955538 11 6 0 -0.504433 1.760085 -0.401462 12 1 0 1.960532 2.361433 0.506637 13 1 0 3.896273 0.843136 0.810728 14 1 0 -0.514101 2.154272 -1.440459 15 8 0 -1.818690 1.214642 -0.220105 16 16 0 -2.114332 -0.397417 0.110573 17 8 0 -1.795166 -0.763826 1.485980 18 1 0 -0.466270 2.609213 0.313428 19 1 0 -1.001518 -0.814842 -2.003557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720274 0.7881848 0.6593944 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 344.5173836068 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) = -0.772085206069E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111336 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810778 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846203 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010964 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860770 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585865 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777255 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675147 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853548 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807122 Mulliken charges: 1 1 C -0.111143 2 C -0.194253 3 C 0.100499 4 C -0.111336 5 C -0.125184 6 C -0.164453 7 H 0.189222 8 H 0.145569 9 H 0.153797 10 C -0.609072 11 C -0.010964 12 H 0.147115 13 H 0.149910 14 H 0.139230 15 O -0.585865 16 S 1.222745 17 O -0.675147 18 H 0.146452 19 H 0.192878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034426 2 C -0.040456 3 C 0.100499 4 C -0.111336 5 C 0.021931 6 C -0.014543 10 C -0.226972 11 C 0.274718 15 O -0.585865 16 S 1.222745 17 O -0.675147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6182 Y= 0.1604 Z= -3.7748 Tot= 3.8285 N-N= 3.445173836068D+02 E-N=-6.173567624940D+02 KE=-3.445381045431D+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 -0.000058811 0.000034069 0.000099669 2 6 -0.000042726 0.000026852 0.000033078 3 6 -0.000021108 -0.000042528 -0.000045950 4 6 0.000026033 -0.000001203 -0.000070701 5 6 -0.000026921 -0.000038031 -0.000017774 6 6 -0.000034157 0.000034695 0.000063911 7 1 -0.000001943 0.000006346 -0.000018018 8 1 0.000002421 0.000013712 0.000014390 9 1 -0.000003365 0.000005181 0.000004560 10 6 -0.000013846 -0.000083828 -0.000065537 11 6 0.000133999 0.000024353 -0.000184868 12 1 -0.000001945 -0.000006026 -0.000002702 13 1 0.000000741 0.000005025 0.000010982 14 1 0.000021023 -0.000098993 -0.000211099 15 8 -0.000216461 0.000118131 0.000249550 16 16 0.000074224 -0.000020337 0.000051909 17 8 0.000109214 0.000198804 -0.000022426 18 1 0.000058573 -0.000153743 0.000127078 19 1 -0.000004946 -0.000022479 -0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249550 RMS 0.000082175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263563 RMS 0.000093793 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.14107372D-05 EMin= 1.07684632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690262 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66053 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46964 0.00010 0.00000 0.00051 0.00051 3.47015 R15 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R17 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.09882 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09886 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10604 0.00008 0.00000 -0.00063 -0.00063 2.10540 A9 2.08764 -0.00007 0.00000 0.00101 0.00100 2.08864 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12352 -0.00007 0.00000 0.00072 0.00071 2.12423 A12 2.07294 0.00007 0.00000 -0.00061 -0.00061 2.07233 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.88777 0.00022 0.00000 0.00292 0.00291 1.89068 A21 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94310 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A23 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02347 0.00023 0.00000 0.00176 0.00175 2.02522 A27 1.95565 0.00004 0.00000 0.00049 0.00049 1.95614 A28 1.81843 -0.00017 0.00000 -0.00132 -0.00132 1.81711 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81400 -0.00003 0.00000 0.00006 0.00007 1.81406 A31 2.15751 0.00002 0.00000 0.00046 0.00045 2.15796 A32 1.69967 -0.00009 0.00000 0.00057 0.00056 1.70023 A33 1.86915 0.00026 0.00000 0.00176 0.00176 1.87091 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97022 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12878 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00108 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11754 -0.00008 0.00000 -0.00621 -0.00621 -3.12376 D11 3.12889 0.00002 0.00000 0.00180 0.00180 3.13069 D12 0.01681 -0.00002 0.00000 -0.00305 -0.00305 0.01376 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12780 -0.00008 0.00000 -0.00626 -0.00626 3.12154 D15 3.11116 0.00001 0.00000 0.00342 0.00342 3.11458 D16 -0.04299 -0.00004 0.00000 -0.00148 -0.00148 -0.04447 D17 0.20594 0.00006 0.00000 0.00931 0.00931 0.21525 D18 2.32534 0.00024 0.00000 0.01169 0.01170 2.33704 D19 -1.87847 0.00011 0.00000 0.01085 0.01085 -1.86762 D20 -2.90617 0.00002 0.00000 0.00449 0.00449 -2.90169 D21 -0.78677 0.00020 0.00000 0.00687 0.00687 -0.77990 D22 1.29260 0.00007 0.00000 0.00602 0.00602 1.29863 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D25 -3.12152 0.00013 0.00000 0.00774 0.00774 -3.11378 D26 0.02481 0.00005 0.00000 0.00410 0.00409 0.02890 D27 -1.52766 -0.00003 0.00000 -0.00560 -0.00560 -1.53326 D28 0.54037 -0.00017 0.00000 -0.00679 -0.00679 0.53357 D29 2.61857 -0.00001 0.00000 -0.00503 -0.00503 2.61354 D30 1.60148 -0.00009 0.00000 -0.01046 -0.01046 1.59102 D31 -2.61368 -0.00022 0.00000 -0.01165 -0.01166 -2.62534 D32 -0.53548 -0.00006 0.00000 -0.00989 -0.00989 -0.54537 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03468 -0.00014 0.00000 -0.00480 -0.00480 1.02988 D38 -1.00431 -0.00001 0.00000 -0.00426 -0.00427 -1.00857 D39 -3.09792 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D40 1.14628 0.00011 0.00000 -0.00231 -0.00231 1.14397 D41 -1.07654 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D42 -3.11553 0.00006 0.00000 -0.00366 -0.00366 -3.11918 D43 -0.05653 0.00021 0.00000 0.00860 0.00860 -0.04793 D44 2.07447 0.00010 0.00000 0.00754 0.00754 2.08201 D45 -2.21065 0.00004 0.00000 0.00684 0.00684 -2.20381 D46 -0.65241 -0.00001 0.00000 -0.00281 -0.00280 -0.65521 D47 1.30471 0.00019 0.00000 -0.00090 -0.00090 1.30380 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036101 0.001800 NO RMS Displacement 0.006901 0.001200 NO Predicted change in Energy=-1.073823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820798 -1.069227 0.069154 2 6 0 -1.587391 -1.392050 0.635538 3 6 0 -0.535250 -0.461606 0.618848 4 6 0 -0.727746 0.797950 0.019734 5 6 0 -1.969084 1.107554 -0.556916 6 6 0 -3.012949 0.181979 -0.527963 7 1 0 0.890116 -1.882790 1.416568 8 1 0 -3.633288 -1.794256 0.086023 9 1 0 -1.438710 -2.370350 1.088823 10 6 0 0.788303 -0.805183 1.199506 11 6 0 0.356492 1.835424 -0.001348 12 1 0 -2.121057 2.076215 -1.031998 13 1 0 -3.973577 0.430311 -0.975275 14 1 0 0.321760 2.461205 0.915902 15 8 0 1.701649 1.339527 -0.035594 16 16 0 2.091249 -0.285459 0.014471 17 8 0 1.826687 -0.971296 -1.245425 18 1 0 0.290061 2.490401 -0.895453 19 1 0 0.956793 -0.277686 2.156857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.427982 1.404637 0.000000 4 C 2.805292 2.431934 1.408003 0.000000 5 C 2.419867 2.795649 2.429108 1.403318 0.000000 6 C 1.399638 2.421470 2.805062 2.429310 1.395415 7 H 4.030917 2.643648 2.165130 3.428555 4.583865 8 H 1.089078 2.156254 3.414338 3.894368 3.406383 9 H 2.154718 1.088413 2.163428 3.418559 3.884014 10 C 3.791178 2.511254 1.485598 2.502059 3.787712 11 C 4.305478 3.821111 2.540904 1.500789 2.499351 12 H 3.405287 3.885143 3.417691 2.163659 1.089543 13 H 2.160635 3.407286 3.893435 3.414765 2.156774 14 H 4.801730 4.309412 3.060315 2.161249 3.041304 15 O 5.124997 4.327784 2.945520 2.489643 3.714817 16 S 4.974484 3.891357 2.700887 3.020022 4.330504 17 O 4.830820 3.920585 3.051892 3.354995 4.382184 18 H 4.824817 4.576263 3.418857 2.176669 2.670320 19 H 4.388079 3.166874 2.150695 2.926082 4.224241 6 7 8 9 10 6 C 0.000000 7 H 4.824768 0.000000 8 H 2.160394 4.715864 0.000000 9 H 3.406847 2.401783 2.480658 0.000000 10 C 4.290473 1.103956 4.665682 2.724259 0.000000 11 C 3.790031 4.015016 5.394493 4.701037 2.932799 12 H 2.153521 5.544038 4.303180 4.973471 4.663308 13 H 1.088376 5.892950 2.488141 4.304619 5.378812 14 H 4.289511 4.409533 5.868565 5.145199 3.311704 15 O 4.879526 3.626388 6.188452 4.988923 2.638077 16 S 5.154180 2.441324 5.920466 4.238114 1.836324 17 O 5.026617 2.965501 5.679907 4.250751 2.661488 18 H 4.046447 4.983001 5.891879 5.527467 3.936746 19 H 4.814396 1.768850 5.259010 3.355350 1.105967 11 12 13 14 15 11 C 0.000000 12 H 2.694155 0.000000 13 H 4.655360 2.478719 0.000000 14 H 1.110925 3.147997 5.113805 0.000000 15 O 1.434062 4.018533 5.823904 2.016829 0.000000 16 S 2.740032 4.941267 6.186601 3.389370 1.671787 17 O 3.403950 4.991749 5.973319 4.326454 2.611365 18 H 1.110329 2.450242 4.735921 1.811867 2.014062 19 H 3.079520 5.018248 5.883881 3.073233 2.824364 16 17 18 19 16 S 0.000000 17 O 1.458666 0.000000 18 H 3.431856 3.803557 0.000000 19 H 2.424225 3.579572 4.174138 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 2.829001 -0.912957 0.154424 2 6 0 1.612975 -1.422986 -0.301042 3 6 0 0.511648 -0.570602 -0.484142 4 6 0 0.637277 0.802247 -0.197828 5 6 0 1.861983 1.302250 0.270567 6 6 0 2.954734 0.451301 0.440745 7 1 0 -0.836909 -2.211143 -0.905814 8 1 0 3.679815 -1.578445 0.293464 9 1 0 1.516274 -2.486427 -0.511721 10 6 0 -0.793308 -1.108824 -0.947184 11 6 0 -0.501928 1.757906 -0.401040 12 1 0 1.962579 2.361589 0.504631 13 1 0 3.902017 0.846970 0.802219 14 1 0 -0.504839 2.153401 -1.439178 15 8 0 -1.817852 1.214085 -0.230344 16 16 0 -2.118288 -0.395828 0.105504 17 8 0 -1.811980 -0.754072 1.485917 18 1 0 -0.468054 2.605926 0.314883 19 1 0 -0.993916 -0.828737 -1.998122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766698 0.7856833 0.6574203 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 344.4175752148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001481 0.000731 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772247812439E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002528 -0.000041366 -0.000033132 2 6 -0.000027441 0.000083216 0.000170013 3 6 0.000059902 0.000052770 -0.000008944 4 6 0.000050978 -0.000150885 0.000101882 5 6 -0.000023501 0.000087776 0.000164557 6 6 -0.000006389 0.000004443 -0.000017704 7 1 0.000010485 -0.000004202 -0.000103765 8 1 -0.000001985 0.000008223 0.000021175 9 1 0.000020022 -0.000028029 -0.000050366 10 6 -0.000012109 0.000057485 -0.000310949 11 6 0.000099472 -0.000059579 -0.000288379 12 1 0.000027962 -0.000022272 -0.000076790 13 1 0.000002618 0.000002617 -0.000004049 14 1 -0.000040229 0.000079753 0.000000454 15 8 -0.000088729 0.000007629 0.000296476 16 16 -0.000024799 -0.000134235 0.000082828 17 8 -0.000010139 0.000130777 0.000043178 18 1 -0.000031682 -0.000086756 -0.000048306 19 1 -0.000006964 0.000012637 0.000061821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310949 RMS 0.000093627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178577 RMS 0.000057165 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1273D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21103 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34525 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37594 0.39522 0.40646 Eigenvalues --- 0.41478 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44864779D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08204 -1.08204 Iteration 1 RMS(Cart)= 0.01384258 RMS(Int)= 0.00010897 Iteration 2 RMS(Cart)= 0.00012943 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R14 3.47015 -0.00018 0.00055 -0.00172 -0.00116 3.46899 R15 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R16 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R18 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09361 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A8 2.10540 -0.00001 -0.00068 -0.00153 -0.00217 2.10324 A9 2.08864 -0.00002 0.00108 0.00168 0.00268 2.09132 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12423 0.00003 0.00076 0.00185 0.00253 2.12676 A12 2.07233 -0.00005 -0.00066 -0.00175 -0.00236 2.06997 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A20 1.89068 0.00015 0.00315 0.00352 0.00662 1.89730 A21 1.94310 -0.00004 -0.00122 -0.00053 -0.00174 1.94136 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 2.02522 0.00004 0.00190 0.00149 0.00328 2.02850 A27 1.95614 -0.00003 0.00053 -0.00083 -0.00028 1.95586 A28 1.81711 -0.00004 -0.00143 -0.00016 -0.00156 1.81555 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90762 A30 1.81406 0.00006 0.00007 0.00063 0.00074 1.81480 A31 2.15796 -0.00002 0.00048 0.00031 0.00069 2.15864 A32 1.70023 -0.00002 0.00061 0.00036 0.00090 1.70113 A33 1.87091 0.00005 0.00190 0.00050 0.00241 1.87331 A34 1.97022 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 D1 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00122 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00104 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12376 0.00004 -0.00672 0.00196 -0.00475 -3.12851 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01376 0.00000 -0.00330 -0.00225 -0.00554 0.00821 D13 -0.00260 -0.00002 -0.00147 -0.00154 -0.00300 -0.00560 D14 3.12154 -0.00001 -0.00677 -0.00116 -0.00793 3.11361 D15 3.11458 -0.00004 0.00370 -0.00150 0.00221 3.11679 D16 -0.04447 -0.00003 -0.00161 -0.00111 -0.00271 -0.04718 D17 0.21525 0.00005 0.01008 0.00925 0.01934 0.23459 D18 2.33704 0.00008 0.01266 0.00908 0.02176 2.35879 D19 -1.86762 0.00005 0.01174 0.01018 0.02191 -1.84571 D20 -2.90169 0.00007 0.00486 0.00918 0.01405 -2.88764 D21 -0.77990 0.00010 0.00743 0.00901 0.01647 -0.76343 D22 1.29863 0.00008 0.00652 0.01011 0.01663 1.31525 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12583 D25 -3.11378 0.00000 0.00837 -0.00041 0.00796 -3.10582 D26 0.02890 0.00004 0.00443 0.00408 0.00850 0.03741 D27 -1.53326 -0.00008 -0.00606 -0.01347 -0.01952 -1.55278 D28 0.53357 -0.00014 -0.00735 -0.01342 -0.02079 0.51278 D29 2.61354 -0.00005 -0.00545 -0.01213 -0.01760 2.59594 D30 1.59102 -0.00007 -0.01132 -0.01307 -0.02438 1.56664 D31 -2.62534 -0.00013 -0.01261 -0.01302 -0.02564 -2.65098 D32 -0.54537 -0.00003 -0.01071 -0.01173 -0.02245 -0.56783 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00159 -0.00519 D37 1.02988 -0.00007 -0.00519 -0.00488 -0.01010 1.01977 D38 -1.00857 0.00004 -0.00462 -0.00301 -0.00764 -1.01621 D39 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D40 1.14397 0.00006 -0.00250 -0.00316 -0.00566 1.13832 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D42 -3.11918 0.00005 -0.00396 -0.00406 -0.00800 -3.12718 D43 -0.04793 0.00015 0.00930 0.01794 0.02725 -0.02068 D44 2.08201 0.00008 0.00816 0.01743 0.02558 2.10759 D45 -2.20381 0.00012 0.00740 0.01759 0.02500 -2.17881 D46 -0.65521 0.00000 -0.00303 -0.00872 -0.01172 -0.66693 D47 1.30380 0.00001 -0.00098 -0.00860 -0.00957 1.29423 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058141 0.001800 NO RMS Displacement 0.013838 0.001200 NO Predicted change in Energy=-1.621387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825849 -1.065631 0.077406 2 6 0 -1.590240 -1.391465 0.637155 3 6 0 -0.534694 -0.464973 0.613330 4 6 0 -0.726551 0.794539 0.014027 5 6 0 -1.969339 1.106063 -0.558556 6 6 0 -3.016475 0.184513 -0.522247 7 1 0 0.889692 -1.893710 1.396180 8 1 0 -3.640912 -1.787533 0.101088 9 1 0 -1.442146 -2.369888 1.090407 10 6 0 0.787750 -0.813428 1.193269 11 6 0 0.355404 1.834338 -0.007833 12 1 0 -2.119727 2.073391 -1.036908 13 1 0 -3.978273 0.435173 -0.965714 14 1 0 0.304983 2.472380 0.899954 15 8 0 1.703052 1.346106 -0.014810 16 16 0 2.101274 -0.276554 0.028685 17 8 0 1.857454 -0.950135 -1.241770 18 1 0 0.298197 2.476633 -0.911309 19 1 0 0.949661 -0.299154 2.159093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395069 0.000000 3 C 2.428455 1.404682 0.000000 4 C 2.805584 2.431638 1.407958 0.000000 5 C 2.419569 2.794833 2.428926 1.403361 0.000000 6 C 1.399565 2.421170 2.805459 2.429707 1.395373 7 H 4.028663 2.641672 2.164028 3.427721 4.581888 8 H 1.089051 2.156269 3.414696 3.894635 3.406199 9 H 2.154505 1.088431 2.163278 3.418227 3.883202 10 C 3.790363 2.509627 1.485466 2.503853 3.788784 11 C 4.305515 3.821956 2.542627 1.500762 2.497621 12 H 3.404961 3.884336 3.417441 2.163531 1.089568 13 H 2.160693 3.407125 3.893826 3.415075 2.156777 14 H 4.795437 4.311639 3.068429 2.159648 3.027642 15 O 5.131854 4.331874 2.946537 2.491591 3.720180 16 S 4.990146 3.903913 2.706592 3.023913 4.338938 17 O 4.866918 3.951167 3.065803 3.361249 4.397622 18 H 4.825438 4.574507 3.416325 2.176188 2.672941 19 H 4.378971 3.156032 2.149463 2.933797 4.228572 6 7 8 9 10 6 C 0.000000 7 H 4.822604 0.000000 8 H 2.160425 4.713270 0.000000 9 H 3.406484 2.399523 2.480416 0.000000 10 C 4.290805 1.103891 4.664203 2.721321 0.000000 11 C 3.788946 4.019336 5.394475 4.702429 2.939428 12 H 2.153344 5.542058 4.302996 4.972657 4.664851 13 H 1.088370 5.890613 2.488433 4.304410 5.379144 14 H 4.276573 4.432930 5.861326 5.151339 3.334011 15 O 4.886791 3.626136 6.196054 4.992234 2.638337 16 S 5.167927 2.439911 5.938098 4.250310 1.835711 17 O 5.055721 2.964064 5.721585 4.282769 2.663150 18 H 4.048732 4.977375 5.892762 5.524892 3.936167 19 H 4.811835 1.768684 5.246335 3.339278 1.106124 11 12 13 14 15 11 C 0.000000 12 H 2.691174 0.000000 13 H 4.653596 2.478512 0.000000 14 H 1.110729 3.128873 5.096785 0.000000 15 O 1.433378 4.023340 5.831936 2.014915 0.000000 16 S 2.739573 4.947179 6.201313 3.397412 1.671377 17 O 3.395886 5.000165 6.004248 4.325593 2.608063 18 H 1.109992 2.454534 4.739063 1.811280 2.013806 19 H 3.098468 5.026384 5.881173 3.111662 2.828487 16 17 18 19 16 S 0.000000 17 O 1.458498 0.000000 18 H 3.422677 3.779315 0.000000 19 H 2.421851 3.579628 4.190079 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 2.838386 -0.910119 0.152966 2 6 0 1.620525 -1.424806 -0.292150 3 6 0 0.515297 -0.576508 -0.471017 4 6 0 0.639369 0.797815 -0.191398 5 6 0 1.865244 1.302060 0.269458 6 6 0 2.961751 0.455137 0.435170 7 1 0 -0.830741 -2.223901 -0.867622 8 1 0 3.692152 -1.572704 0.287491 9 1 0 1.525137 -2.489438 -0.497432 10 6 0 -0.788090 -1.122537 -0.928884 11 6 0 -0.498523 1.754131 -0.398635 12 1 0 1.963640 2.362029 0.501714 13 1 0 3.909930 0.854737 0.789890 14 1 0 -0.487231 2.159424 -1.432718 15 8 0 -1.816962 1.210960 -0.252839 16 16 0 -2.124697 -0.394129 0.097146 17 8 0 -1.838775 -0.731956 1.486872 18 1 0 -0.473420 2.595176 0.325311 19 1 0 -0.982166 -0.862335 -1.986305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851972 0.7816998 0.6542981 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 344.2781114282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772480149208E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000034338 -0.000078652 -0.000082501 2 6 -0.000043608 -0.000062860 0.000017310 3 6 0.000015582 0.000243716 -0.000054781 4 6 0.000109952 -0.000338226 0.000338617 5 6 -0.000061675 0.000117319 0.000029220 6 6 0.000019322 -0.000000223 -0.000065372 7 1 0.000041419 -0.000140935 -0.000087097 8 1 -0.000006138 0.000006127 0.000021826 9 1 -0.000009582 -0.000020196 0.000010059 10 6 0.000189658 0.000197556 -0.000252952 11 6 0.000064726 -0.000062175 -0.000391810 12 1 -0.000008413 0.000018673 -0.000010674 13 1 -0.000000674 0.000004871 0.000004393 14 1 0.000011052 0.000234171 0.000174142 15 8 0.000059677 0.000058045 0.000518347 16 16 -0.000103105 -0.000116814 0.000013458 17 8 -0.000153077 -0.000113221 -0.000054544 18 1 -0.000128300 0.000020339 -0.000265222 19 1 -0.000031154 0.000032485 0.000137582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518347 RMS 0.000145782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307733 RMS 0.000085264 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6967D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32912 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35609 0.38687 0.39693 0.40797 Eigenvalues --- 0.41478 0.44524 0.45348 0.45804 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47131176D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78734 -0.76243 -0.02492 Iteration 1 RMS(Cart)= 0.01693749 RMS(Int)= 0.00019078 Iteration 2 RMS(Cart)= 0.00022066 RMS(Int)= 0.00006088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65246 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46899 -0.00031 -0.00090 -0.00149 -0.00235 3.46664 R15 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R17 2.70869 0.00007 -0.00104 -0.00040 -0.00145 2.70724 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09361 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10059 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09153 A7 2.08847 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10324 -0.00005 -0.00172 -0.00112 -0.00272 2.10052 A9 2.09132 0.00002 0.00214 0.00128 0.00326 2.09458 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12676 0.00016 0.00201 0.00213 0.00393 2.13069 A12 2.06997 -0.00017 -0.00187 -0.00190 -0.00362 2.06636 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10358 A14 2.09259 0.00001 -0.00024 -0.00004 -0.00026 2.09233 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A20 1.89730 -0.00007 0.00528 0.00138 0.00658 1.90388 A21 1.94136 0.00001 -0.00140 -0.00030 -0.00169 1.93967 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A24 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02850 -0.00015 0.00263 0.00084 0.00319 2.03169 A27 1.95586 -0.00010 -0.00021 -0.00094 -0.00109 1.95477 A28 1.81555 0.00001 -0.00126 -0.00132 -0.00250 1.81305 A29 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81480 0.00016 0.00058 0.00126 0.00194 1.81675 A31 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15830 A32 1.70113 0.00012 0.00072 -0.00005 0.00051 1.70163 A33 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87517 A34 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00892 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00248 D6 3.13318 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12851 0.00007 -0.00390 -0.00034 -0.00422 -3.13272 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00821 0.00004 -0.00444 0.00159 -0.00284 0.00538 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11361 0.00008 -0.00640 0.00092 -0.00546 3.10815 D15 3.11679 -0.00004 0.00183 -0.00061 0.00122 3.11801 D16 -0.04718 0.00002 -0.00217 0.00049 -0.00166 -0.04884 D17 0.23459 0.00004 0.01546 0.00678 0.02225 0.25684 D18 2.35879 -0.00008 0.01742 0.00600 0.02346 2.38226 D19 -1.84571 0.00000 0.01752 0.00717 0.02469 -1.82102 D20 -2.88764 0.00009 0.01117 0.00720 0.01839 -2.86924 D21 -0.76343 -0.00003 0.01314 0.00642 0.01961 -0.74382 D22 1.31525 0.00005 0.01324 0.00759 0.02083 1.33608 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12583 0.00001 0.00297 -0.00063 0.00234 -3.12349 D25 -3.10582 -0.00010 0.00646 -0.00015 0.00629 -3.09953 D26 0.03741 -0.00005 0.00680 -0.00175 0.00502 0.04243 D27 -1.55278 -0.00006 -0.01551 -0.01343 -0.02892 -1.58170 D28 0.51278 -0.00009 -0.01654 -0.01457 -0.03115 0.48164 D29 2.59594 -0.00007 -0.01398 -0.01300 -0.02704 2.56891 D30 1.56664 0.00000 -0.01945 -0.01232 -0.03174 1.53490 D31 -2.65098 -0.00002 -0.02048 -0.01345 -0.03396 -2.68494 D32 -0.56783 -0.00001 -0.01792 -0.01189 -0.02985 -0.59767 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00807 -0.00137 -0.00951 1.01027 D38 -1.01621 0.00003 -0.00612 -0.00055 -0.00669 -1.02290 D39 -3.10888 -0.00003 -0.00646 -0.00192 -0.00842 -3.11730 D40 1.13832 -0.00004 -0.00451 -0.00110 -0.00560 1.13272 D41 -1.09119 0.00001 -0.00834 -0.00205 -0.01041 -1.10160 D42 -3.12718 0.00000 -0.00639 -0.00123 -0.00759 -3.13477 D43 -0.02068 0.00009 0.02167 0.02060 0.04228 0.02159 D44 2.10759 0.00011 0.02032 0.02016 0.04045 2.14804 D45 -2.17881 0.00019 0.01985 0.02032 0.04018 -2.13862 D46 -0.66693 -0.00007 -0.00930 -0.01266 -0.02190 -0.68882 D47 1.29423 -0.00022 -0.00756 -0.01301 -0.02058 1.27365 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056116 0.001800 NO RMS Displacement 0.016924 0.001200 NO Predicted change in Energy=-1.451460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830806 -1.062137 0.085684 2 6 0 -1.592978 -1.391404 0.638378 3 6 0 -0.533923 -0.468665 0.608330 4 6 0 -0.724934 0.790930 0.009173 5 6 0 -1.969289 1.104530 -0.559506 6 6 0 -3.019836 0.187274 -0.515881 7 1 0 0.889999 -1.907402 1.371092 8 1 0 -3.648810 -1.780363 0.116999 9 1 0 -1.446120 -2.369721 1.092395 10 6 0 0.787532 -0.823553 1.186875 11 6 0 0.354656 1.833598 -0.016303 12 1 0 -2.118550 2.071162 -1.039754 13 1 0 -3.983084 0.441003 -0.954402 14 1 0 0.284823 2.490623 0.876710 15 8 0 1.704318 1.354187 0.014456 16 16 0 2.111166 -0.266299 0.045506 17 8 0 1.887149 -0.922891 -1.237375 18 1 0 0.309856 2.456201 -0.934174 19 1 0 0.942090 -0.326409 2.163245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395029 0.000000 3 C 2.429205 1.404972 0.000000 4 C 2.806138 2.431457 1.407855 0.000000 5 C 2.419283 2.793962 2.428798 1.403624 0.000000 6 C 1.399515 2.420840 2.806042 2.430362 1.395318 7 H 4.026306 2.639754 2.163174 3.426927 4.579790 8 H 1.089018 2.156286 3.415330 3.895154 3.406033 9 H 2.154204 1.088486 2.163431 3.418068 3.882383 10 C 3.789711 2.508013 1.485565 2.506210 3.790437 11 C 4.306141 3.823941 2.545615 1.501107 2.495462 12 H 3.404626 3.883518 3.417301 2.163656 1.089630 13 H 2.160777 3.406945 3.894399 3.415621 2.156753 14 H 4.791134 4.318920 3.082168 2.158977 3.010812 15 O 5.139167 4.335863 2.947066 2.493702 3.726546 16 S 5.005803 3.916381 2.711866 3.026965 4.346875 17 O 4.901936 3.981110 3.078073 3.363636 4.409315 18 H 4.825202 4.571407 3.412642 2.175735 2.676171 19 H 4.369474 3.144202 2.148631 2.944052 4.235220 6 7 8 9 10 6 C 0.000000 7 H 4.820285 0.000000 8 H 2.160495 4.710592 0.000000 9 H 3.406076 2.397679 2.480037 0.000000 10 C 4.291527 1.104158 4.662752 2.718228 0.000000 11 C 3.787765 4.025734 5.395019 4.705305 2.948808 12 H 2.153089 5.540083 4.302791 4.971886 4.667179 13 H 1.088359 5.888113 2.488796 4.304153 5.379865 14 H 4.262100 4.466908 5.855932 5.163876 3.366404 15 O 4.894954 3.625126 6.204184 4.995467 2.637729 16 S 5.181513 2.437549 5.956075 4.263173 1.834465 17 O 5.082472 2.961025 5.763370 4.316459 2.663834 18 H 4.050907 4.969089 5.892748 5.520865 3.934947 19 H 4.810244 1.769113 5.232348 3.320450 1.106499 11 12 13 14 15 11 C 0.000000 12 H 2.687125 0.000000 13 H 4.651381 2.478142 0.000000 14 H 1.110869 3.102416 5.076311 0.000000 15 O 1.432609 4.029855 5.841158 2.012445 0.000000 16 S 2.738378 4.952980 6.216106 3.409846 1.671067 17 O 3.381979 5.004901 6.033235 4.323064 2.604917 18 H 1.110013 2.461008 4.742443 1.811384 2.014660 19 H 3.124282 5.037367 5.879284 3.165887 2.832435 16 17 18 19 16 S 0.000000 17 O 1.458451 0.000000 18 H 3.408298 3.741397 0.000000 19 H 2.419746 3.579545 4.211489 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 2.848345 -0.906101 0.151107 2 6 0 1.628634 -1.426582 -0.281917 3 6 0 0.518785 -0.583069 -0.457037 4 6 0 0.640512 0.792935 -0.185283 5 6 0 1.867711 1.302490 0.266928 6 6 0 2.968687 0.460520 0.427708 7 1 0 -0.824403 -2.239183 -0.820978 8 1 0 3.705857 -1.564932 0.279844 9 1 0 1.535642 -2.492469 -0.482013 10 6 0 -0.783080 -1.139185 -0.907355 11 6 0 -0.496709 1.750362 -0.393570 12 1 0 1.963899 2.363578 0.495258 13 1 0 3.918021 0.865178 0.773458 14 1 0 -0.468889 2.173008 -1.420520 15 8 0 -1.816933 1.205485 -0.281830 16 16 0 -2.130746 -0.393396 0.089067 17 8 0 -1.863307 -0.704789 1.488563 18 1 0 -0.483019 2.579171 0.344683 19 1 0 -0.970565 -0.903819 -1.972151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944334 0.7778889 0.6512789 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 344.1472557776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 0.001094 0.000054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772710948574E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111402 -0.000102635 -0.000061265 2 6 -0.000049443 -0.000031648 0.000018918 3 6 -0.000020151 0.000324193 -0.000177326 4 6 0.000193125 -0.000409800 0.000451864 5 6 -0.000103822 0.000142181 0.000082753 6 6 0.000085744 0.000040279 -0.000100623 7 1 0.000017133 -0.000144735 -0.000040550 8 1 0.000005991 -0.000012854 -0.000024155 9 1 0.000002429 -0.000004580 0.000002227 10 6 0.000199587 0.000212546 -0.000076645 11 6 -0.000100255 -0.000078462 -0.000460375 12 1 -0.000007009 0.000017114 0.000017401 13 1 0.000004707 -0.000008876 -0.000019634 14 1 0.000041878 0.000283438 0.000194182 15 8 0.000166654 0.000135564 0.000737273 16 16 -0.000046397 -0.000050693 -0.000111657 17 8 -0.000238552 -0.000332631 -0.000194326 18 1 -0.000193776 0.000016751 -0.000332097 19 1 -0.000069246 0.000004848 0.000094035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737273 RMS 0.000190635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370734 RMS 0.000127054 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6845D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26314 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35605 0.39244 0.40257 0.41467 Eigenvalues --- 0.41938 0.44726 0.45346 0.45805 0.46622 Eigenvalues --- 0.93414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15223693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93022 -0.25870 -0.95043 0.27891 Iteration 1 RMS(Cart)= 0.03152380 RMS(Int)= 0.00071917 Iteration 2 RMS(Cart)= 0.00082053 RMS(Int)= 0.00025862 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65501 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00010 0.00040 0.00041 2.80772 R8 2.65246 0.00005 0.00048 0.00043 0.00085 2.65331 R9 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R14 3.46664 -0.00025 -0.00311 -0.00110 -0.00404 3.46260 R15 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09924 0.00032 0.00020 0.00029 0.00049 2.09972 R17 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R18 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09153 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A8 2.10052 -0.00012 -0.00381 -0.00160 -0.00491 2.09561 A9 2.09458 0.00007 0.00456 0.00176 0.00574 2.10032 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13069 0.00024 0.00516 0.00293 0.00726 2.13795 A12 2.06636 -0.00026 -0.00478 -0.00265 -0.00678 2.05958 A13 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95986 A20 1.90388 -0.00021 0.00975 0.00153 0.01098 1.91486 A21 1.93967 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A22 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90971 A23 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.88782 0.00021 -0.00262 0.00046 -0.00216 1.88566 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 2.03169 -0.00023 0.00468 0.00123 0.00466 2.03635 A27 1.95477 -0.00017 -0.00134 -0.00147 -0.00256 1.95221 A28 1.81305 0.00003 -0.00301 -0.00225 -0.00494 1.80811 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81675 0.00021 0.00228 0.00208 0.00483 1.82158 A31 2.15830 -0.00015 0.00001 -0.00137 -0.00268 2.15561 A32 1.70163 0.00014 0.00092 -0.00079 -0.00054 1.70109 A33 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87817 A34 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12612 0.00000 0.00267 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00009 0.00296 -3.13321 D4 0.00892 0.00001 0.00317 -0.00091 0.00227 0.01119 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13752 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00601 D10 -3.13272 0.00011 -0.00538 -0.00060 -0.00593 -3.13866 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00538 0.00003 -0.00551 0.00022 -0.00524 0.00014 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10815 0.00012 -0.00866 0.00125 -0.00734 3.10081 D15 3.11801 -0.00002 0.00167 0.00076 0.00244 3.12045 D16 -0.04884 0.00006 -0.00295 0.00196 -0.00092 -0.04976 D17 0.25684 -0.00001 0.03108 0.00876 0.03990 0.29674 D18 2.38226 -0.00019 0.03317 0.00888 0.04221 2.42447 D19 -1.82102 -0.00004 0.03465 0.00988 0.04451 -1.77651 D20 -2.86924 0.00005 0.02529 0.00803 0.03340 -2.83584 D21 -0.74382 -0.00013 0.02738 0.00815 0.03572 -0.70811 D22 1.33608 0.00002 0.02886 0.00916 0.03802 1.37410 D23 0.01773 -0.00009 0.00470 -0.00025 0.00447 0.02220 D24 -3.12349 0.00000 0.00491 -0.00099 0.00394 -3.11955 D25 -3.09953 -0.00018 0.00904 -0.00149 0.00748 -3.09205 D26 0.04243 -0.00009 0.00924 -0.00222 0.00695 0.04938 D27 -1.58170 -0.00005 -0.03845 -0.02016 -0.05855 -1.64025 D28 0.48164 -0.00004 -0.04104 -0.02210 -0.06331 0.41833 D29 2.56891 -0.00007 -0.03556 -0.01957 -0.05538 2.51353 D30 1.53490 0.00004 -0.04297 -0.01894 -0.06178 1.47313 D31 -2.68494 0.00004 -0.04556 -0.02089 -0.06654 -2.75148 D32 -0.59767 0.00002 -0.04008 -0.01836 -0.05860 -0.65628 D33 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01392 D34 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D36 -0.00643 -0.00002 -0.00256 0.00081 -0.00175 -0.00819 D37 1.01027 0.00012 -0.01429 -0.00118 -0.01570 0.99457 D38 -1.02290 0.00000 -0.01016 -0.00057 -0.01079 -1.03369 D39 -3.11730 0.00000 -0.01249 -0.00127 -0.01389 -3.13120 D40 1.13272 -0.00011 -0.00836 -0.00066 -0.00898 1.12373 D41 -1.10160 0.00008 -0.01554 -0.00131 -0.01691 -1.11851 D42 -3.13477 -0.00003 -0.01141 -0.00069 -0.01200 3.13642 D43 0.02159 0.00006 0.05523 0.03092 0.08612 0.10771 D44 2.14804 0.00014 0.05270 0.03027 0.08278 2.23082 D45 -2.13862 0.00026 0.05226 0.03044 0.08270 -2.05592 D46 -0.68882 -0.00012 -0.02746 -0.01926 -0.04647 -0.73529 D47 1.27365 -0.00037 -0.02532 -0.01963 -0.04496 1.22869 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108329 0.001800 NO RMS Displacement 0.031452 0.001200 NO Predicted change in Energy=-2.515694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838926 -1.056021 0.100164 2 6 0 -1.597654 -1.391117 0.641094 3 6 0 -0.532618 -0.475057 0.600136 4 6 0 -0.722178 0.784733 0.002001 5 6 0 -1.969522 1.102739 -0.558737 6 6 0 -3.025456 0.192609 -0.503757 7 1 0 0.891016 -1.931356 1.325132 8 1 0 -3.661328 -1.768513 0.142894 9 1 0 -1.452570 -2.369592 1.095510 10 6 0 0.787280 -0.841758 1.175413 11 6 0 0.353789 1.831502 -0.032380 12 1 0 -2.116864 2.068435 -1.041650 13 1 0 -3.990847 0.451459 -0.934449 14 1 0 0.248581 2.525990 0.828560 15 8 0 1.704071 1.368611 0.071781 16 16 0 2.127291 -0.247613 0.075961 17 8 0 1.936583 -0.870988 -1.228798 18 1 0 0.334172 2.413353 -0.977567 19 1 0 0.928440 -0.376755 2.170140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430339 1.405398 0.000000 4 C 2.806891 2.430889 1.407398 0.000000 5 C 2.418731 2.792346 2.428398 1.404073 0.000000 6 C 1.399496 2.420225 2.806884 2.431356 1.395119 7 H 4.022341 2.636900 2.161749 3.424939 4.575737 8 H 1.088952 2.156243 3.416274 3.895834 3.405670 9 H 2.153640 1.088557 2.163555 3.417455 3.880832 10 C 3.788330 2.505035 1.485780 2.510145 3.793191 11 C 4.306830 3.827135 2.550687 1.501536 2.491168 12 H 3.404017 3.881972 3.416819 2.163851 1.089717 13 H 2.160981 3.406581 3.895219 3.416462 2.156637 14 H 4.784774 4.334450 3.109459 2.158135 2.978291 15 O 5.149609 4.340691 2.946362 2.496491 3.736780 16 S 5.031642 3.937282 2.720590 3.031613 4.360065 17 O 4.960431 4.032104 3.098180 3.365307 4.427441 18 H 4.823548 4.563552 3.403437 2.174358 2.683306 19 H 4.351925 3.122188 2.146920 2.962164 4.246628 6 7 8 9 10 6 C 0.000000 7 H 4.816099 0.000000 8 H 2.160669 4.706171 0.000000 9 H 3.405363 2.395239 2.479392 0.000000 10 C 4.292607 1.104718 4.659945 2.712488 0.000000 11 C 3.785163 4.036155 5.395553 4.710016 2.965298 12 H 2.152578 5.536003 4.302404 4.970394 4.671043 13 H 1.088338 5.883545 2.489483 4.303709 5.380931 14 H 4.235452 4.530700 5.848101 5.189596 3.428153 15 O 4.907407 3.622393 6.215635 4.998656 2.635192 16 S 5.203909 2.433885 5.985460 4.284587 1.832330 17 O 5.126281 2.956375 5.832984 4.374310 2.664955 18 H 4.055034 4.948636 5.891304 5.510595 3.928916 19 H 4.806993 1.769809 5.206985 3.285641 1.107085 11 12 13 14 15 11 C 0.000000 12 H 2.679346 0.000000 13 H 4.646946 2.477481 0.000000 14 H 1.111126 3.049980 5.038316 0.000000 15 O 1.431216 4.040919 5.855404 2.007659 0.000000 16 S 2.734916 4.962458 6.240292 3.433487 1.670722 17 O 3.352626 5.010555 6.080291 4.315268 2.600263 18 H 1.110097 2.476016 4.749387 1.811659 2.017236 19 H 3.171390 5.056523 5.875695 3.269247 2.837431 16 17 18 19 16 S 0.000000 17 O 1.458548 0.000000 18 H 3.377268 3.663023 0.000000 19 H 2.416508 3.579582 4.248049 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 2.864989 -0.898646 0.147564 2 6 0 1.642530 -1.429214 -0.264436 3 6 0 0.524528 -0.594314 -0.432240 4 6 0 0.641873 0.784351 -0.174787 5 6 0 1.871556 1.303758 0.260548 6 6 0 2.980021 0.470529 0.413490 7 1 0 -0.813637 -2.264685 -0.736106 8 1 0 3.728525 -1.551097 0.267688 9 1 0 1.553600 -2.497332 -0.454621 10 6 0 -0.774740 -1.168535 -0.867804 11 6 0 -0.494962 1.743224 -0.381622 12 1 0 1.963704 2.366859 0.481475 13 1 0 3.930954 0.883989 0.744030 14 1 0 -0.437632 2.202529 -1.391747 15 8 0 -1.815569 1.193373 -0.336481 16 16 0 -2.140641 -0.392773 0.075563 17 8 0 -1.903879 -0.654533 1.490761 18 1 0 -0.504041 2.545102 0.385988 19 1 0 -0.950401 -0.978633 -1.944241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111829 0.7717424 0.6464457 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9597587954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001807 -0.000007 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773080334151E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186039 -0.000134828 -0.000059885 2 6 -0.000088091 -0.000108281 -0.000052994 3 6 0.000009534 0.000395390 -0.000247974 4 6 0.000219691 -0.000411480 0.000645893 5 6 -0.000201768 0.000163074 0.000037973 6 6 0.000143530 0.000069299 -0.000149311 7 1 -0.000014914 -0.000104665 0.000013355 8 1 0.000007254 -0.000029308 -0.000069084 9 1 0.000004862 0.000014788 0.000027697 10 6 0.000205875 0.000070951 0.000188184 11 6 -0.000301426 0.000029852 -0.000636093 12 1 -0.000017172 0.000037576 0.000086817 13 1 0.000000148 -0.000025436 -0.000030904 14 1 0.000091602 0.000375672 0.000214989 15 8 0.000350847 0.000333230 0.001081332 16 16 0.000081440 -0.000040250 -0.000262015 17 8 -0.000341867 -0.000616959 -0.000389279 18 1 -0.000252196 0.000002189 -0.000435108 19 1 -0.000083388 -0.000020812 0.000036406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081332 RMS 0.000272822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656618 RMS 0.000198530 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1966D-01 7.2575D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08801 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17564 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26296 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34990 Eigenvalues --- 0.35000 0.35184 0.39260 0.40624 0.41460 Eigenvalues --- 0.43589 0.44804 0.45440 0.45816 0.47071 Eigenvalues --- 0.94776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40836365D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80447 9.21465 -2.68064 -2.77365 1.04411 Iteration 1 RMS(Cart)= 0.05433180 RMS(Int)= 0.00241672 Iteration 2 RMS(Cart)= 0.00270156 RMS(Int)= 0.00101020 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00101019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00292 -0.00200 0.00020 2.65980 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65331 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63739 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R13 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R14 3.46260 -0.00015 0.00647 -0.00196 0.00522 3.46783 R15 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R16 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R17 2.70461 0.00046 0.00478 -0.00171 0.00255 2.70716 R18 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A5 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08722 0.00005 0.00107 0.00010 0.00136 2.08857 A8 2.09561 -0.00022 0.00851 -0.00028 0.01017 2.10578 A9 2.10032 0.00017 -0.00960 0.00019 -0.01161 2.08871 A10 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08697 A11 2.13795 0.00035 -0.01388 0.00208 -0.01501 2.12294 A12 2.05958 -0.00034 0.01316 -0.00240 0.01328 2.07286 A13 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A14 2.09187 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95986 0.00008 0.00461 -0.00061 0.00451 1.96437 A20 1.91486 -0.00040 -0.01534 0.00036 -0.01604 1.89882 A21 1.93638 0.00007 0.00650 -0.00110 0.00542 1.94180 A22 1.90971 -0.00001 0.00285 -0.00100 0.00253 1.91225 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88566 0.00034 0.00101 0.00220 0.00316 1.88882 A25 1.92851 0.00028 0.00032 0.00034 0.00174 1.93025 A26 2.03635 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A27 1.95221 -0.00024 0.00651 -0.00151 0.00601 1.95821 A28 1.80811 0.00004 0.01137 -0.00173 0.01081 1.81892 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.82158 0.00029 -0.01343 0.00259 -0.00895 1.81262 A31 2.15561 -0.00026 0.01207 -0.00192 0.00485 2.16047 A32 1.70109 0.00024 0.00581 -0.00202 0.00123 1.70232 A33 1.87817 -0.00053 -0.00388 0.00017 -0.00351 1.87466 A34 1.95853 0.00028 0.00567 -0.00042 0.00562 1.96415 D1 0.01442 -0.00013 -0.00139 0.00002 -0.00128 0.01315 D2 -3.12437 -0.00003 0.00051 -0.00059 0.00002 -3.12435 D3 -3.13321 -0.00011 -0.00100 -0.00061 -0.00158 -3.13478 D4 0.01119 0.00000 0.00090 -0.00122 -0.00029 0.01090 D5 -0.00447 0.00004 0.00235 -0.00088 0.00147 -0.00300 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13240 D7 -3.14003 0.00002 0.00196 -0.00024 0.00178 -3.13825 D8 -0.00402 0.00001 0.00120 -0.00003 0.00117 -0.00285 D9 -0.00601 0.00008 -0.00181 0.00064 -0.00126 -0.00727 D10 -3.13866 0.00015 0.00817 -0.00166 0.00672 -3.13193 D11 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D12 0.00014 0.00005 0.00627 -0.00105 0.00543 0.00557 D13 -0.01217 0.00007 0.00398 -0.00044 0.00355 -0.00862 D14 3.10081 0.00020 0.00402 -0.00371 0.00066 3.10147 D15 3.12045 -0.00001 -0.00608 0.00186 -0.00425 3.11620 D16 -0.04976 0.00012 -0.00604 -0.00141 -0.00713 -0.05690 D17 0.29674 -0.00008 -0.06983 0.00959 -0.06005 0.23669 D18 2.42447 -0.00031 -0.07390 0.00815 -0.06508 2.35939 D19 -1.77651 -0.00011 -0.07840 0.01043 -0.06806 -1.84457 D20 -2.83584 0.00000 -0.05975 0.00727 -0.05213 -2.88797 D21 -0.70811 -0.00024 -0.06381 0.00584 -0.05716 -0.76527 D22 1.37410 -0.00003 -0.06831 0.00811 -0.06014 1.31396 D23 0.02220 -0.00016 -0.00308 -0.00041 -0.00339 0.01882 D24 -3.11955 -0.00003 -0.00138 -0.00076 -0.00203 -3.12158 D25 -3.09205 -0.00030 -0.00252 0.00264 -0.00013 -3.09218 D26 0.04938 -0.00017 -0.00083 0.00229 0.00122 0.05061 D27 -1.64025 -0.00005 0.12581 -0.01148 0.11453 -1.52572 D28 0.41833 -0.00003 0.13796 -0.01361 0.12350 0.54183 D29 2.51353 -0.00010 0.12164 -0.01146 0.10920 2.62273 D30 1.47313 0.00009 0.12560 -0.01467 0.11149 1.58462 D31 -2.75148 0.00011 0.13775 -0.01679 0.12046 -2.63102 D32 -0.65628 0.00004 0.12143 -0.01464 0.10616 -0.55012 D33 -0.01392 0.00010 -0.00011 0.00108 0.00087 -0.01305 D34 3.13325 0.00011 0.00064 0.00086 0.00148 3.13473 D35 3.12783 -0.00002 -0.00181 0.00143 -0.00047 3.12735 D36 -0.00819 -0.00001 -0.00105 0.00121 0.00013 -0.00806 D37 0.99457 0.00021 0.02103 0.00199 0.02214 1.01670 D38 -1.03369 -0.00004 0.01357 0.00324 0.01656 -1.01713 D39 -3.13120 0.00004 0.01855 0.00080 0.01889 -3.11230 D40 1.12373 -0.00021 0.01110 0.00205 0.01332 1.13705 D41 -1.11851 0.00016 0.02163 0.00176 0.02316 -1.09536 D42 3.13642 -0.00009 0.01417 0.00301 0.01758 -3.12919 D43 0.10771 0.00002 -0.18916 0.02366 -0.16542 -0.05770 D44 2.23082 0.00020 -0.18295 0.02271 -0.16092 2.06990 D45 -2.05592 0.00033 -0.18403 0.02370 -0.16026 -2.21618 D46 -0.73529 -0.00019 0.10934 -0.01732 0.09288 -0.64240 D47 1.22869 -0.00057 0.10966 -0.01826 0.09131 1.31999 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194732 0.001800 NO RMS Displacement 0.054533 0.001200 NO Predicted change in Energy=-1.653856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827642 -1.064252 0.079876 2 6 0 -1.591127 -1.390637 0.638079 3 6 0 -0.534973 -0.465322 0.610350 4 6 0 -0.726279 0.792346 0.008073 5 6 0 -1.967550 1.102986 -0.567075 6 6 0 -3.016595 0.183426 -0.525398 7 1 0 0.892391 -1.888310 1.397770 8 1 0 -3.644622 -1.783722 0.110179 9 1 0 -1.443747 -2.368199 1.093517 10 6 0 0.788052 -0.808785 1.191163 11 6 0 0.354441 1.832625 -0.001656 12 1 0 -2.116036 2.067753 -1.051315 13 1 0 -3.978542 0.434477 -0.968286 14 1 0 0.309250 2.451661 0.919618 15 8 0 1.700644 1.343636 -0.031267 16 16 0 2.101631 -0.276457 0.025527 17 8 0 1.861959 -0.956174 -1.241716 18 1 0 0.292145 2.493718 -0.891097 19 1 0 0.949862 -0.290105 2.155106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428261 1.404435 0.000000 4 C 2.804967 2.431108 1.407503 0.000000 5 C 2.419757 2.795040 2.428620 1.402871 0.000000 6 C 1.399557 2.421428 2.805217 2.429182 1.395644 7 H 4.031695 2.644365 2.163860 3.425969 4.581237 8 H 1.089041 2.156395 3.414420 3.894006 3.406512 9 H 2.154742 1.088472 2.163391 3.417893 3.883434 10 C 3.791236 2.510965 1.485162 2.501304 3.786768 11 C 4.303975 3.818889 2.538930 1.500077 2.498743 12 H 3.405206 3.884591 3.417215 2.163421 1.089638 13 H 2.160880 3.407522 3.893571 3.414464 2.156841 14 H 4.786116 4.295806 3.052401 2.157906 3.035292 15 O 5.129879 4.331285 2.946521 2.489061 3.714923 16 S 4.992125 3.905518 2.707280 3.023197 4.337312 17 O 4.873463 3.955526 3.068609 3.364264 4.400047 18 H 4.830633 4.579662 3.419705 2.177237 2.673078 19 H 4.378975 3.157398 2.149816 2.931023 4.226377 6 7 8 9 10 6 C 0.000000 7 H 4.823985 0.000000 8 H 2.160566 4.717342 0.000000 9 H 3.406688 2.404247 2.480407 0.000000 10 C 4.290268 1.104060 4.665579 2.724378 0.000000 11 C 3.789201 4.011625 5.392863 4.698915 2.930508 12 H 2.153668 5.540675 4.303429 4.972921 4.662285 13 H 1.088356 5.892330 2.488974 4.304789 5.378600 14 H 4.277173 4.405000 5.850364 5.131694 3.306583 15 O 4.882888 3.625037 6.194534 4.993000 2.638195 16 S 5.168292 2.437905 5.941249 4.252727 1.835094 17 O 5.060839 2.962402 5.730174 4.286586 2.663438 18 H 4.052030 4.980098 5.898913 5.530845 3.935512 19 H 4.810625 1.769496 5.246132 3.342874 1.106524 11 12 13 14 15 11 C 0.000000 12 H 2.694499 0.000000 13 H 4.654453 2.478591 0.000000 14 H 1.110853 3.148646 5.100821 0.000000 15 O 1.432567 4.016452 5.827326 2.016898 0.000000 16 S 2.738911 4.944049 6.201741 3.384473 1.669946 17 O 3.404079 5.000483 6.010003 4.323842 2.603908 18 H 1.109969 2.450806 4.741856 1.811284 2.011434 19 H 3.084174 5.023979 5.879606 3.074751 2.830726 16 17 18 19 16 S 0.000000 17 O 1.457862 0.000000 18 H 3.433410 3.806442 0.000000 19 H 2.421128 3.579660 4.178710 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 2.839785 -0.909772 0.151108 2 6 0 1.621315 -1.424836 -0.292887 3 6 0 0.515954 -0.576675 -0.469625 4 6 0 0.639713 0.796822 -0.188101 5 6 0 1.863851 1.300923 0.276029 6 6 0 2.961753 0.454631 0.437966 7 1 0 -0.833483 -2.219817 -0.871365 8 1 0 3.695004 -1.571565 0.280109 9 1 0 1.526477 -2.489321 -0.499401 10 6 0 -0.788025 -1.118258 -0.930092 11 6 0 -0.496559 1.750846 -0.409354 12 1 0 1.960590 2.359951 0.513543 13 1 0 3.909846 0.854617 0.792437 14 1 0 -0.488438 2.133047 -1.452354 15 8 0 -1.813723 1.212957 -0.242011 16 16 0 -2.125162 -0.392490 0.096016 17 8 0 -1.844408 -0.735773 1.484791 18 1 0 -0.467877 2.607832 0.295474 19 1 0 -0.981207 -0.854462 -1.987205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871203 0.7813219 0.6543124 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 344.3123973968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011081 -0.002662 0.000098 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772020091398E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192965 -0.000041696 -0.000045532 2 6 -0.000173550 -0.000199323 -0.000045003 3 6 0.000010855 -0.000124341 0.000175975 4 6 -0.000225052 0.000102950 0.000509328 5 6 -0.000389402 0.000121511 -0.000161200 6 6 0.000120929 0.000002184 -0.000083144 7 1 -0.000055452 -0.000117505 0.000022120 8 1 0.000014484 -0.000006809 -0.000050256 9 1 -0.000004144 0.000029680 0.000021788 10 6 0.000284818 -0.000277094 0.000179772 11 6 -0.000167693 0.000375363 -0.000642515 12 1 -0.000016889 0.000013121 0.000069609 13 1 0.000009798 -0.000036395 -0.000022140 14 1 0.000085664 0.000263355 0.000138887 15 8 0.000681754 0.000672875 0.000610987 16 16 0.000180637 -0.000180109 0.000019910 17 8 -0.000240264 -0.000540235 -0.000421196 18 1 -0.000183943 0.000041735 -0.000275769 19 1 -0.000125517 -0.000099269 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681754 RMS 0.000251709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908186 RMS 0.000208322 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07607 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24445 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33130 0.33205 0.34309 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39719 0.41453 Eigenvalues --- 0.43782 0.45081 0.45795 0.46229 0.57842 Eigenvalues --- 0.92269 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37906 -0.37394 -0.37110 0.27479 0.26480 D27 D30 D29 D32 D46 1 0.25735 0.24736 0.24427 0.23428 0.22877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94730812D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.132D+01 DidBck=T Rises=F En-DIIS coefs: 0.32887 0.00000 0.00000 0.00000 0.67113 Iteration 1 RMS(Cart)= 0.11433070 RMS(Int)= 0.24421159 Iteration 2 RMS(Cart)= 0.09664260 RMS(Int)= 0.17441741 Iteration 3 RMS(Cart)= 0.06954841 RMS(Int)= 0.11028506 Iteration 4 RMS(Cart)= 0.06654430 RMS(Int)= 0.05574667 Iteration 5 RMS(Cart)= 0.03830538 RMS(Int)= 0.03368983 Iteration 6 RMS(Cart)= 0.00724672 RMS(Int)= 0.03325236 Iteration 7 RMS(Cart)= 0.00024591 RMS(Int)= 0.03325195 Iteration 8 RMS(Cart)= 0.00001070 RMS(Int)= 0.03325195 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03325195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00045 0.01247 2.65725 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65980 0.00056 0.00063 -0.00395 -0.01119 2.64861 R7 2.80655 0.00011 0.00055 0.00527 0.03846 2.84501 R8 2.65104 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83473 0.00059 0.00090 0.01977 -0.00660 2.82813 R10 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R14 3.46783 0.00014 0.00156 -0.03628 -0.00854 3.45929 R15 2.09103 -0.00007 -0.00071 0.00425 0.00355 2.09457 R16 2.09921 0.00026 0.00009 0.00285 0.00294 2.10215 R17 2.70716 0.00072 0.00190 -0.00973 -0.03734 2.66982 R18 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R19 3.15574 0.00091 0.00234 0.01815 0.00763 3.16337 R20 2.75496 0.00066 0.00102 0.01326 0.01428 2.76924 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09635 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00587 2.10534 A5 2.09144 0.00002 0.00031 -0.00679 -0.00092 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00733 -0.00932 2.07925 A8 2.10578 -0.00018 -0.00025 -0.07534 -0.02854 2.07724 A9 2.08871 0.00019 -0.00005 0.08331 0.03772 2.12643 A10 2.08697 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A11 2.12294 0.00025 0.00087 0.11964 0.01452 2.13746 A12 2.07286 -0.00011 -0.00036 -0.10411 -0.02405 2.04881 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00221 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00439 0.00356 2.09820 A19 1.96437 0.00007 0.00093 -0.02676 -0.01179 1.95258 A20 1.89882 -0.00032 -0.00546 0.08478 0.05928 1.95810 A21 1.94180 -0.00001 0.00087 -0.03063 -0.03400 1.90780 A22 1.91225 0.00009 0.00204 -0.00908 0.00175 1.91400 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01499 -0.00964 1.87919 A25 1.93025 0.00020 0.00248 -0.00354 0.05630 1.98655 A26 2.02688 -0.00027 -0.00111 0.08325 -0.08364 1.94324 A27 1.95821 -0.00013 -0.00140 -0.05647 -0.04091 1.91731 A28 1.81892 -0.00001 -0.00121 -0.08519 -0.02993 1.78899 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A30 1.81262 0.00024 0.00097 0.06086 0.11163 1.92425 A31 2.16047 -0.00031 -0.00169 -0.02443 -0.18485 1.97562 A32 1.70232 0.00044 -0.00140 -0.01992 -0.11273 1.58959 A33 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A34 1.96415 0.00011 0.00407 -0.02138 -0.00636 1.95779 D1 0.01315 -0.00007 -0.00343 -0.01218 -0.01597 -0.00282 D2 -3.12435 0.00000 -0.00343 -0.01886 -0.02367 3.13516 D3 -3.13478 -0.00007 -0.00377 -0.00968 -0.01310 3.13530 D4 0.01090 0.00000 -0.00378 -0.01636 -0.02080 -0.00989 D5 -0.00300 0.00002 0.00217 0.00209 0.00496 0.00196 D6 3.13240 0.00000 0.00148 0.00527 0.00715 3.13956 D7 -3.13825 0.00002 0.00251 -0.00042 0.00208 -3.13617 D8 -0.00285 0.00000 0.00182 0.00275 0.00427 0.00143 D9 -0.00727 0.00005 0.00031 0.01082 0.01019 0.00291 D10 -3.13193 0.00016 0.00549 -0.03356 -0.03116 3.12010 D11 3.13023 -0.00002 0.00031 0.01750 0.01788 -3.13508 D12 0.00557 0.00008 0.00549 -0.02688 -0.02347 -0.01790 D13 -0.00862 0.00003 0.00404 0.00074 0.00647 -0.00215 D14 3.10147 0.00022 0.01347 0.03403 0.05401 -3.12771 D15 3.11620 -0.00008 -0.00109 0.04314 0.04836 -3.11862 D16 -0.05690 0.00011 0.00834 0.07642 0.09590 0.03901 D17 0.23669 -0.00007 -0.01439 0.35254 0.34109 0.57778 D18 2.35939 -0.00013 -0.01500 0.38262 0.37802 2.73740 D19 -1.84457 -0.00004 -0.01547 0.39941 0.38197 -1.46260 D20 -2.88797 0.00004 -0.00921 0.30903 0.29906 -2.58891 D21 -0.76527 -0.00002 -0.00982 0.33911 0.33598 -0.42929 D22 1.31396 0.00007 -0.01029 0.35590 0.33993 1.65389 D23 0.01882 -0.00008 -0.00533 -0.01074 -0.01748 0.00134 D24 -3.12158 0.00001 -0.00540 -0.02008 -0.02591 3.13569 D25 -3.09218 -0.00028 -0.01450 -0.04708 -0.06331 3.12770 D26 0.05061 -0.00018 -0.01457 -0.05641 -0.07175 -0.02114 D27 -1.52572 -0.00010 -0.00506 -0.82394 -0.81392 -2.33963 D28 0.54183 -0.00015 -0.00554 -0.88068 -0.87002 -0.32819 D29 2.62273 -0.00013 -0.00617 -0.78209 -0.81423 1.80850 D30 1.58462 0.00009 0.00430 -0.78939 -0.76704 0.81758 D31 -2.63102 0.00004 0.00381 -0.84613 -0.82314 2.82902 D32 -0.55012 0.00006 0.00319 -0.74754 -0.76735 -1.31747 D33 -0.01305 0.00006 0.00223 0.00937 0.01183 -0.00122 D34 3.13473 0.00008 0.00291 0.00620 0.00964 -3.13881 D35 3.12735 -0.00003 0.00230 0.01867 0.02025 -3.13558 D36 -0.00806 -0.00001 0.00298 0.01551 0.01807 0.01001 D37 1.01670 0.00006 0.00884 -0.07687 -0.09860 0.91811 D38 -1.01713 -0.00012 0.00574 -0.04973 -0.04897 -1.06610 D39 -3.11230 -0.00001 0.00775 -0.06075 -0.07174 3.09914 D40 1.13705 -0.00019 0.00465 -0.03361 -0.02211 1.11494 D41 -1.09536 0.00011 0.00981 -0.08082 -0.08640 -1.18175 D42 -3.12919 -0.00007 0.00672 -0.05368 -0.03677 3.11723 D43 -0.05770 0.00007 0.00656 1.21468 1.16548 1.10778 D44 2.06990 0.00015 0.00813 1.19779 1.16818 -3.04511 D45 -2.21618 0.00022 0.00830 1.18899 1.19127 -1.02491 D46 -0.64240 -0.00011 -0.00859 -0.73304 -0.68008 -1.32248 D47 1.31999 -0.00030 -0.01087 -0.73316 -0.73263 0.58736 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460838 0.001800 NO RMS Displacement 0.347901 0.001200 NO Predicted change in Energy=-8.135459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884950 -1.023155 0.178698 2 6 0 -1.624035 -1.397633 0.643654 3 6 0 -0.531155 -0.512800 0.547075 4 6 0 -0.726774 0.753792 -0.020299 5 6 0 -2.000198 1.129761 -0.487948 6 6 0 -3.075064 0.248871 -0.389705 7 1 0 0.966501 -2.033071 0.971108 8 1 0 -3.721931 -1.715445 0.252139 9 1 0 -1.481913 -2.381250 1.088711 10 6 0 0.807073 -0.943596 1.085717 11 6 0 0.383878 1.744809 -0.175532 12 1 0 -2.148841 2.117746 -0.923365 13 1 0 -4.057993 0.541200 -0.754447 14 1 0 0.115019 2.775057 0.146575 15 8 0 1.472063 1.434129 0.670260 16 16 0 2.191313 -0.033213 0.307198 17 8 0 2.158695 -0.324899 -1.128528 18 1 0 0.716969 1.775509 -1.235425 19 1 0 0.844603 -0.745151 2.175562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.436496 1.409483 0.000000 4 C 2.802653 2.423745 1.401583 0.000000 5 C 2.421208 2.794592 2.434618 1.407713 0.000000 6 C 1.406156 2.425756 2.815878 2.430200 1.393182 7 H 4.059744 2.687356 2.175776 3.408324 4.575331 8 H 1.088667 2.157651 3.422630 3.891314 3.406947 9 H 2.154312 1.088934 2.165275 3.410077 3.883513 10 C 3.802637 2.512340 1.505515 2.541079 3.828316 11 C 4.297945 3.818077 2.540913 1.496582 2.481875 12 H 3.409055 3.884438 3.420362 2.167527 1.089861 13 H 2.166563 3.411438 3.904287 3.417776 2.156837 14 H 4.840171 4.547828 3.374603 2.195899 2.753863 15 O 5.026275 4.195879 2.796174 2.403042 3.672966 16 S 5.173485 4.065922 2.774775 3.040044 4.421938 17 O 5.256877 4.312822 3.174625 3.273787 4.452277 18 H 4.775571 4.368073 3.157764 2.145886 2.891143 19 H 4.239613 2.977691 2.144451 3.088343 4.324636 6 7 8 9 10 6 C 0.000000 7 H 4.836664 0.000000 8 H 2.165396 4.753861 0.000000 9 H 3.411947 2.475841 2.482102 0.000000 10 C 4.320860 1.107027 4.669312 2.703019 0.000000 11 C 3.774649 3.990815 5.386457 4.701472 2.999560 12 H 2.152992 5.524823 4.306945 4.973350 4.705917 13 H 1.088413 5.903385 2.493712 4.309772 5.409222 14 H 4.104368 4.952067 5.907448 5.479536 3.897346 15 O 4.817128 3.516756 6.088696 4.843365 2.503676 16 S 5.319772 2.437288 6.148121 4.429067 1.830577 17 O 5.316700 2.957642 6.198517 4.732732 2.666936 18 H 4.174371 4.408665 5.839814 5.245506 3.576220 19 H 4.788785 1.767571 5.049184 3.044789 1.108401 11 12 13 14 15 11 C 0.000000 12 H 2.667022 0.000000 13 H 4.638322 2.481711 0.000000 14 H 1.112408 2.588802 4.818297 0.000000 15 O 1.412810 4.014713 5.780020 1.978359 0.000000 16 S 2.580932 4.997785 6.364815 3.496166 1.673986 17 O 2.888229 4.956155 6.287867 3.925841 2.607927 18 H 1.111425 2.902994 4.955312 1.808692 2.078062 19 H 3.455403 5.173030 5.854494 4.128068 2.721930 16 17 18 19 16 S 0.000000 17 O 1.465419 0.000000 18 H 2.797293 2.549846 0.000000 19 H 2.410658 3.580568 4.243212 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 2.950158 -0.833798 0.133011 2 6 0 1.719430 -1.441616 -0.116370 3 6 0 0.547547 -0.667697 -0.236289 4 6 0 0.633277 0.725106 -0.105197 5 6 0 1.876378 1.336246 0.145532 6 6 0 3.029904 0.563998 0.263709 7 1 0 -0.803876 -2.365261 -0.075244 8 1 0 3.849111 -1.440172 0.229919 9 1 0 1.662463 -2.523822 -0.222966 10 6 0 -0.756667 -1.358591 -0.533387 11 6 0 -0.565082 1.616399 -0.201591 12 1 0 1.939115 2.420082 0.241238 13 1 0 3.989328 1.038926 0.460156 14 1 0 -0.409268 2.510756 -0.844474 15 8 0 -1.641543 0.963049 -0.842214 16 16 0 -2.200803 -0.369537 0.002576 17 8 0 -2.097172 -0.188250 1.453041 18 1 0 -0.868222 1.952409 0.813529 19 1 0 -0.845756 -1.518992 -1.626496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708875 0.7489330 0.6345687 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 344.9127269394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 0.074029 0.012261 -0.001804 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741097249065E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 0.001629076 0.003639098 -0.001395125 2 6 0.000103553 0.001011885 -0.000140696 3 6 0.006081750 -0.005840821 0.003659807 4 6 -0.009231270 0.001299596 -0.000798758 5 6 -0.000194107 -0.001987087 0.001281300 6 6 0.000841031 -0.004214940 0.001440230 7 1 -0.001400572 0.001218233 -0.000934200 8 1 0.000227854 0.000303711 0.000094133 9 1 -0.000107809 0.000212725 -0.000448034 10 6 -0.006460393 -0.004994433 -0.003265965 11 6 -0.007656140 0.009665382 -0.003725831 12 1 0.000313574 -0.000551860 -0.000100820 13 1 0.000256892 -0.000261407 0.000313889 14 1 -0.001899829 -0.001104747 -0.000217306 15 8 0.012294017 0.014028379 -0.000955255 16 16 0.002899616 -0.017529608 0.006925252 17 8 0.000729104 0.003127668 -0.000164773 18 1 0.001491044 0.001378139 -0.001433005 19 1 0.000082609 0.000600085 -0.000134842 ------------------------------------------------------------------- Cartesian Forces: Max 0.017529608 RMS 0.004588387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014027346 RMS 0.002971018 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.20D-03 DEPred=-8.14D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51977. Iteration 1 RMS(Cart)= 0.09266814 RMS(Int)= 0.06929315 Iteration 2 RMS(Cart)= 0.06307083 RMS(Int)= 0.01339843 Iteration 3 RMS(Cart)= 0.01324079 RMS(Int)= 0.00616521 Iteration 4 RMS(Cart)= 0.00022669 RMS(Int)= 0.00616222 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00616222 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65725 -0.00502 -0.00654 0.00000 -0.00880 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64861 0.00678 0.00571 0.00000 0.00735 2.65596 R7 2.84501 -0.00606 -0.01938 0.00000 -0.02454 2.82047 R8 2.66019 -0.00147 -0.00358 0.00000 -0.00213 2.65806 R9 2.82813 0.00995 0.00487 0.00000 0.00925 2.83738 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R14 3.45929 0.00132 0.00172 0.00000 -0.00211 3.45717 R15 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R16 2.10215 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R17 2.66982 0.01396 0.01808 0.00000 0.02328 2.69310 R18 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 3.16337 0.01403 -0.00321 0.00000 -0.00225 3.16112 R20 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09635 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A7 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08352 A8 2.07724 -0.00437 0.00955 0.00000 0.00088 2.07812 A9 2.12643 0.00497 -0.01357 0.00000 -0.00490 2.12153 A10 2.09681 -0.00252 -0.00598 0.00000 -0.01012 2.08669 A11 2.13746 0.00020 0.00026 0.00000 0.01863 2.15609 A12 2.04881 0.00230 0.00560 0.00000 -0.00843 2.04038 A13 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.95258 -0.00092 0.00378 0.00000 0.00149 1.95407 A20 1.95810 0.00144 -0.02247 0.00000 -0.01892 1.93917 A21 1.90780 -0.00093 0.01486 0.00000 0.01541 1.92320 A22 1.91400 0.00049 -0.00223 0.00000 -0.00470 1.90930 A23 1.84743 0.00078 0.00401 0.00000 0.00444 1.85186 A24 1.87919 -0.00093 0.00337 0.00000 0.00376 1.88294 A25 1.98655 0.00106 -0.03016 0.00000 -0.03839 1.94816 A26 1.94324 -0.00359 0.04840 0.00000 0.07968 2.02292 A27 1.91731 0.00012 0.01814 0.00000 0.01174 1.92905 A28 1.78899 0.00215 0.00994 0.00000 -0.00041 1.78859 A29 1.89968 -0.00030 0.00411 0.00000 0.00613 1.90581 A30 1.92425 0.00071 -0.05337 0.00000 -0.06290 1.86135 A31 1.97562 0.00052 0.09356 0.00000 0.12718 2.10279 A32 1.58959 0.00323 0.05796 0.00000 0.07477 1.66436 A33 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A34 1.95779 -0.00413 0.00039 0.00000 -0.00141 1.95638 D1 -0.00282 0.00007 0.00896 0.00000 0.00890 0.00608 D2 3.13516 0.00022 0.01229 0.00000 0.01266 -3.13537 D3 3.13530 0.00003 0.00763 0.00000 0.00742 -3.14046 D4 -0.00989 0.00018 0.01096 0.00000 0.01118 0.00128 D5 0.00196 -0.00004 -0.00334 0.00000 -0.00362 -0.00166 D6 3.13956 -0.00008 -0.00417 0.00000 -0.00415 3.13541 D7 -3.13617 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D8 0.00143 -0.00004 -0.00283 0.00000 -0.00267 -0.00125 D9 0.00291 0.00001 -0.00464 0.00000 -0.00409 -0.00118 D10 3.12010 0.00016 0.01270 0.00000 0.01358 3.13367 D11 -3.13508 -0.00014 -0.00797 0.00000 -0.00784 3.14027 D12 -0.01790 0.00001 0.00937 0.00000 0.00983 -0.00807 D13 -0.00215 -0.00013 -0.00520 0.00000 -0.00587 -0.00803 D14 -3.12771 0.00082 -0.02841 0.00000 -0.03047 3.12501 D15 -3.11862 -0.00015 -0.02293 0.00000 -0.02408 3.14048 D16 0.03901 0.00080 -0.04614 0.00000 -0.04868 -0.00967 D17 0.57778 -0.00028 -0.14608 0.00000 -0.14709 0.43069 D18 2.73740 0.00076 -0.16265 0.00000 -0.16614 2.57126 D19 -1.46260 -0.00010 -0.16316 0.00000 -0.16334 -1.62595 D20 -2.58891 -0.00020 -0.12835 0.00000 -0.12889 -2.71779 D21 -0.42929 0.00084 -0.14492 0.00000 -0.14794 -0.57723 D22 1.65389 -0.00003 -0.14543 0.00000 -0.14514 1.50875 D23 0.00134 0.00016 0.01084 0.00000 0.01118 0.01252 D24 3.13569 0.00044 0.01453 0.00000 0.01442 -3.13307 D25 3.12770 -0.00075 0.03297 0.00000 0.03442 -3.12107 D26 -0.02114 -0.00047 0.03666 0.00000 0.03766 0.01652 D27 -2.33963 -0.00125 0.36352 0.00000 0.36046 -1.97917 D28 -0.32819 -0.00025 0.38801 0.00000 0.38758 0.05939 D29 1.80850 -0.00169 0.36645 0.00000 0.37078 2.17928 D30 0.81758 -0.00028 0.34073 0.00000 0.33650 1.15408 D31 2.82902 0.00071 0.36523 0.00000 0.36361 -3.09055 D32 -1.31747 -0.00073 0.34367 0.00000 0.34682 -0.97066 D33 -0.00122 -0.00008 -0.00660 0.00000 -0.00644 -0.00766 D34 -3.13881 -0.00004 -0.00578 0.00000 -0.00591 3.13846 D35 -3.13558 -0.00036 -0.01028 0.00000 -0.00968 3.13792 D36 0.01001 -0.00032 -0.00946 0.00000 -0.00916 0.00085 D37 0.91811 -0.00279 0.03974 0.00000 0.04490 0.96300 D38 -1.06610 0.00043 0.01684 0.00000 0.01806 -1.04804 D39 3.09914 -0.00257 0.02747 0.00000 0.03008 3.12922 D40 1.11494 0.00064 0.00457 0.00000 0.00324 1.11818 D41 -1.18175 -0.00190 0.03287 0.00000 0.03491 -1.14684 D42 3.11723 0.00131 0.00997 0.00000 0.00807 3.12530 D43 1.10778 -0.00574 -0.51980 0.00000 -0.51505 0.59272 D44 -3.04511 -0.00501 -0.52354 0.00000 -0.51947 2.71861 D45 -1.02491 -0.00394 -0.53588 0.00000 -0.53803 -1.56294 D46 -1.32248 0.00473 0.30520 0.00000 0.29597 -1.02651 D47 0.58736 0.00561 0.33334 0.00000 0.33192 0.91928 Item Value Threshold Converged? Maximum Force 0.014027 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.712839 0.001800 NO RMS Displacement 0.158896 0.001200 NO Predicted change in Energy=-3.832004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859782 -1.040774 0.139414 2 6 0 -1.609051 -1.394374 0.643850 3 6 0 -0.528217 -0.494801 0.577678 4 6 0 -0.718496 0.769890 -0.005163 5 6 0 -1.981130 1.113179 -0.521295 6 6 0 -3.047110 0.218327 -0.446908 7 1 0 0.909730 -2.005416 1.156714 8 1 0 -3.689589 -1.743407 0.196407 9 1 0 -1.466227 -2.375672 1.093299 10 6 0 0.792748 -0.905958 1.137719 11 6 0 0.361805 1.807776 -0.106000 12 1 0 -2.130414 2.089851 -0.981142 13 1 0 -4.021120 0.494298 -0.846535 14 1 0 0.136734 2.695848 0.523793 15 8 0 1.648478 1.414907 0.364232 16 16 0 2.170103 -0.164768 0.188800 17 8 0 2.057361 -0.630842 -1.192164 18 1 0 0.493545 2.131655 -1.160267 19 1 0 0.883893 -0.569056 2.189016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434411 1.407768 0.000000 4 C 2.807938 2.428650 1.405473 0.000000 5 C 2.418281 2.789951 2.429876 1.406587 0.000000 6 C 1.401500 2.420448 2.811254 2.433476 1.393774 7 H 4.021772 2.642094 2.164470 3.421023 4.571479 8 H 1.088815 2.156540 3.420329 3.896753 3.404998 9 H 2.152637 1.088738 2.164117 3.414715 3.878675 10 C 3.788900 2.500219 1.492530 2.529526 3.810990 11 C 4.307330 3.834098 2.561526 1.501474 2.478766 12 H 3.404180 3.879722 3.417219 2.165259 1.089786 13 H 2.162695 3.406817 3.899625 3.419238 2.156468 14 H 4.805123 4.448831 3.259649 2.172678 2.842956 15 O 5.138611 4.310654 2.903540 2.480940 3.748233 16 S 5.105838 4.000126 2.746103 3.042238 4.401151 17 O 5.110719 4.170912 3.136250 3.328123 4.449842 18 H 4.795652 4.484264 3.311000 2.158173 2.751290 19 H 4.294007 3.046877 2.143824 3.029001 4.287664 6 7 8 9 10 6 C 0.000000 7 H 4.813857 0.000000 8 H 2.162183 4.705801 0.000000 9 H 3.405916 2.405469 2.479418 0.000000 10 C 4.303437 1.105827 4.656042 2.695366 0.000000 11 C 3.776674 4.054022 5.395937 4.720302 3.016107 12 H 2.151358 5.530291 4.302501 4.968435 4.691409 13 H 1.088374 5.880039 2.490976 4.304319 5.391782 14 H 4.149365 4.806245 5.869830 5.349218 3.712178 15 O 4.913074 3.587811 6.204681 4.959981 2.591712 16 S 5.269744 2.431745 6.068620 4.350760 1.829458 17 O 5.228013 2.953598 6.016092 4.547906 2.665200 18 H 4.087290 4.759933 5.861337 5.406964 3.820648 19 H 4.798005 1.769023 5.125069 3.160304 1.107717 11 12 13 14 15 11 C 0.000000 12 H 2.656426 0.000000 13 H 4.635046 2.477636 0.000000 14 H 1.111741 2.787835 4.900242 0.000000 15 O 1.425128 4.067629 5.870079 1.987873 0.000000 16 S 2.692170 4.994650 6.311699 3.525612 1.672795 17 O 3.162518 4.998416 6.191392 4.207159 2.602815 18 H 1.110735 2.630398 4.812647 1.811543 2.042472 19 H 3.344997 5.119154 5.865531 3.740430 2.801881 16 17 18 19 16 S 0.000000 17 O 1.461848 0.000000 18 H 3.147124 3.174576 0.000000 19 H 2.412187 3.579556 4.320174 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 2.910369 -0.871334 0.138571 2 6 0 1.681465 -1.436738 -0.198963 3 6 0 0.536410 -0.630729 -0.343908 4 6 0 0.639917 0.756536 -0.143569 5 6 0 1.881685 1.316159 0.207598 6 6 0 3.011423 0.511353 0.343919 7 1 0 -0.792054 -2.337683 -0.424047 8 1 0 3.790286 -1.503359 0.247245 9 1 0 1.606004 -2.512034 -0.351920 10 6 0 -0.759111 -1.271627 -0.716092 11 6 0 -0.514554 1.704731 -0.293730 12 1 0 1.964126 2.390380 0.371572 13 1 0 3.968512 0.954146 0.613130 14 1 0 -0.369346 2.393986 -1.153852 15 8 0 -1.775674 1.108852 -0.586127 16 16 0 -2.171826 -0.390198 0.041692 17 8 0 -1.999029 -0.441824 1.492373 18 1 0 -0.651716 2.301241 0.633144 19 1 0 -0.894590 -1.249837 -1.815277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759855 0.7572364 0.6365160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9015086671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004431 -0.000688 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.034245 -0.005758 0.001005 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776500526446E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.000530353 0.000886452 -0.000443814 2 6 0.000024610 0.000319086 -0.000126469 3 6 0.001827686 -0.001047727 0.000617759 4 6 -0.001925596 -0.000571291 0.002074635 5 6 0.000022976 -0.000356059 0.000568858 6 6 0.000334209 -0.001157322 0.000253199 7 1 -0.000372171 0.000264225 -0.000349419 8 1 0.000068740 0.000080566 0.000028586 9 1 -0.000031402 0.000015987 -0.000136257 10 6 -0.002010056 -0.000661269 -0.001302029 11 6 -0.000703492 0.001541155 -0.002175727 12 1 0.000105350 -0.000120143 -0.000074527 13 1 0.000077732 -0.000059449 0.000081324 14 1 -0.000285955 -0.000199325 0.000245981 15 8 0.002231521 0.003897835 0.000233626 16 16 -0.000531833 -0.004158271 0.001276726 17 8 0.000212689 0.000609762 -0.000109224 18 1 0.000354933 0.000424301 -0.000734374 19 1 0.000069706 0.000291485 0.000071147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158271 RMS 0.001121369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607771 RMS 0.000724515 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21729 0.22001 0.22684 0.23066 Eigenvalues --- 0.24278 0.24713 0.32493 0.32539 0.32888 Eigenvalues --- 0.33160 0.33230 0.34857 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38366 0.39551 0.41448 Eigenvalues --- 0.43922 0.45746 0.46105 0.46436 0.50128 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86420667D-04 EMin= 2.77369503D-04 Quartic linear search produced a step of -0.10463. Iteration 1 RMS(Cart)= 0.01806757 RMS(Int)= 0.00053998 Iteration 2 RMS(Cart)= 0.00027710 RMS(Int)= 0.00049692 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65948 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00206 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00602 2.81445 R8 2.65806 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R9 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R13 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R14 3.45717 -0.00032 0.00057 -0.00260 -0.00237 3.45481 R15 2.09328 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R17 2.69310 0.00235 0.00120 0.00110 0.00275 2.69585 R18 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R19 3.16112 0.00361 -0.00041 0.00730 0.00703 3.16815 R20 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09292 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09597 A3 2.09414 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08352 0.00015 0.00039 0.00000 0.00043 2.08394 A8 2.07812 -0.00100 0.00183 -0.00553 -0.00437 2.07376 A9 2.12153 0.00085 -0.00222 0.00550 0.00391 2.12544 A10 2.08669 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15609 0.00081 -0.00190 0.00432 0.00381 2.15990 A12 2.04038 -0.00012 0.00201 -0.00347 -0.00262 2.03776 A13 2.10629 0.00020 -0.00017 0.00083 0.00095 2.10723 A14 2.09039 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09062 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95407 -0.00040 0.00061 -0.00325 -0.00284 1.95124 A20 1.93917 0.00004 -0.00254 0.00629 0.00402 1.94319 A21 1.92320 0.00011 0.00138 -0.00282 -0.00138 1.92183 A22 1.90930 0.00027 0.00004 0.00035 0.00023 1.90953 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.88294 -0.00024 0.00028 -0.00243 -0.00214 1.88080 A25 1.94816 -0.00011 -0.00206 0.00198 -0.00078 1.94738 A26 2.02292 -0.00096 0.00141 -0.00824 -0.00432 2.01860 A27 1.92905 0.00050 0.00242 -0.00052 0.00143 1.93048 A28 1.78859 0.00003 0.00204 -0.00394 -0.00272 1.78587 A29 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A30 1.86135 0.00054 -0.00416 0.00967 0.00470 1.86606 A31 2.10279 -0.00162 0.00553 -0.01725 -0.00896 2.09383 A32 1.66436 0.00129 0.00384 -0.00108 0.00415 1.66851 A33 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A34 1.95638 -0.00078 0.00023 -0.00443 -0.00437 1.95201 D1 0.00608 0.00001 0.00087 -0.00339 -0.00252 0.00355 D2 -3.13537 0.00015 0.00115 -0.00271 -0.00154 -3.13691 D3 -3.14046 -0.00003 0.00076 -0.00206 -0.00132 3.14141 D4 0.00128 0.00010 0.00104 -0.00138 -0.00033 0.00095 D5 -0.00166 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13541 -0.00005 -0.00040 0.00130 0.00090 3.13630 D7 -3.13832 0.00001 -0.00018 0.00023 0.00004 -3.13828 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00051 0.00108 0.00060 -0.00057 D10 3.13367 0.00030 0.00114 -0.00400 -0.00281 3.13086 D11 3.14027 -0.00010 -0.00078 0.00040 -0.00038 3.13988 D12 -0.00807 0.00016 0.00086 -0.00468 -0.00380 -0.01187 D13 -0.00803 -0.00005 -0.00043 0.00303 0.00257 -0.00546 D14 3.12501 0.00048 -0.00253 0.02385 0.02121 -3.13697 D15 3.14048 -0.00032 -0.00210 0.00828 0.00612 -3.13659 D16 -0.00967 0.00022 -0.00419 0.02910 0.02476 0.01509 D17 0.43069 -0.00003 -0.01402 0.02545 0.01138 0.44208 D18 2.57126 0.00007 -0.01536 0.02814 0.01256 2.58382 D19 -1.62595 -0.00013 -0.01575 0.02730 0.01156 -1.61439 D20 -2.71779 0.00024 -0.01235 0.02024 0.00787 -2.70993 D21 -0.57723 0.00034 -0.01369 0.02292 0.00905 -0.56818 D22 1.50875 0.00014 -0.01409 0.02209 0.00804 1.51680 D23 0.01252 0.00003 0.00101 -0.00488 -0.00386 0.00866 D24 -3.13307 0.00021 0.00141 0.00118 0.00257 -3.13050 D25 -3.12107 -0.00047 0.00304 -0.02438 -0.02125 3.14087 D26 0.01652 -0.00029 0.00344 -0.01833 -0.01481 0.00171 D27 -1.97917 -0.00035 0.03546 -0.08143 -0.04621 -2.02538 D28 0.05939 -0.00106 0.03756 -0.09079 -0.05328 0.00611 D29 2.17928 -0.00066 0.03497 -0.08438 -0.04905 2.13024 D30 1.15408 0.00016 0.03338 -0.06111 -0.02803 1.12604 D31 -3.09055 -0.00055 0.03548 -0.07047 -0.03510 -3.12565 D32 -0.97066 -0.00014 0.03289 -0.06406 -0.03087 -1.00153 D33 -0.00766 0.00000 -0.00066 0.00259 0.00195 -0.00572 D34 3.13846 0.00003 -0.00055 0.00285 0.00230 3.14076 D35 3.13792 -0.00018 -0.00106 -0.00345 -0.00447 3.13345 D36 0.00085 -0.00015 -0.00095 -0.00319 -0.00412 -0.00327 D37 0.96300 -0.00001 0.00330 -0.01756 -0.01382 0.94918 D38 -1.04804 0.00027 0.00150 -0.01265 -0.01107 -1.05911 D39 3.12922 -0.00030 0.00238 -0.01713 -0.01451 3.11472 D40 1.11818 -0.00001 0.00058 -0.01223 -0.01176 1.10643 D41 -1.14684 -0.00002 0.00296 -0.01634 -0.01318 -1.16003 D42 3.12530 0.00027 0.00116 -0.01144 -0.01043 3.11487 D43 0.59272 -0.00018 -0.05075 0.09272 0.04237 0.63510 D44 2.71861 -0.00084 -0.05104 0.08776 0.03710 2.75571 D45 -1.56294 -0.00060 -0.05158 0.09145 0.03979 -1.52315 D46 -1.02651 0.00044 0.03047 -0.04123 -0.01149 -1.03800 D47 0.91928 0.00104 0.03237 -0.04155 -0.00928 0.91000 Item Value Threshold Converged? Maximum Force 0.003608 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.085319 0.001800 NO RMS Displacement 0.018050 0.001200 NO Predicted change in Energy=-9.271652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859387 -1.041096 0.139945 2 6 0 -1.607827 -1.395413 0.639496 3 6 0 -0.528279 -0.494767 0.576167 4 6 0 -0.720321 0.772346 0.001852 5 6 0 -1.985252 1.117616 -0.506021 6 6 0 -3.049733 0.221162 -0.435931 7 1 0 0.903489 -2.010696 1.137439 8 1 0 -3.687906 -1.745341 0.193692 9 1 0 -1.462858 -2.379298 1.082457 10 6 0 0.787866 -0.911267 1.135128 11 6 0 0.363795 1.806561 -0.121432 12 1 0 -2.135757 2.095905 -0.961822 13 1 0 -4.024981 0.498497 -0.831280 14 1 0 0.133564 2.713776 0.478645 15 8 0 1.642353 1.424330 0.382876 16 16 0 2.172344 -0.156760 0.209779 17 8 0 2.080972 -0.612409 -1.176466 18 1 0 0.508975 2.096496 -1.185012 19 1 0 0.872204 -0.588980 2.191937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393374 0.000000 3 C 2.433686 1.407338 0.000000 4 C 2.807712 2.427641 1.404384 0.000000 5 C 2.416903 2.787468 2.427690 1.406128 0.000000 6 C 1.400414 2.418460 2.809738 2.433437 1.393435 7 H 4.011777 2.633103 2.159404 3.416379 4.564222 8 H 1.088712 2.155903 3.419571 3.896423 3.403697 9 H 2.151605 1.088696 2.163614 3.413492 3.876154 10 C 3.782816 2.493872 1.489344 2.528537 3.807876 11 C 4.308871 3.836528 2.564868 1.503366 2.478019 12 H 3.402691 3.877142 3.414817 2.164239 1.089704 13 H 2.161536 3.404807 3.898001 3.419047 2.156292 14 H 4.813682 4.465843 3.277543 2.173844 2.829607 15 O 5.138385 4.310508 2.903779 2.480421 3.747496 16 S 5.109329 4.001077 2.746243 3.045322 4.407041 17 O 5.130678 4.185458 3.145433 3.339644 4.469526 18 H 4.790184 4.472484 3.300347 2.161756 2.764128 19 H 4.282505 3.034957 2.140314 3.030812 4.284450 6 7 8 9 10 6 C 0.000000 7 H 4.804649 0.000000 8 H 2.161209 4.694889 0.000000 9 H 3.403831 2.395515 2.478436 0.000000 10 C 4.298580 1.105494 4.649141 2.687685 0.000000 11 C 3.776848 4.055549 5.397369 4.723074 3.024131 12 H 2.150948 5.523412 4.301110 4.965814 4.689121 13 H 1.088267 5.870411 2.489778 4.302159 5.386808 14 H 4.145233 4.831918 5.879503 5.371457 3.741660 15 O 4.912609 3.593701 6.204374 4.959772 2.598277 16 S 5.275401 2.430561 6.071769 4.349246 1.828205 17 O 5.250464 2.948869 6.036623 4.558877 2.665503 18 H 4.091749 4.734812 5.854430 5.390944 3.808868 19 H 4.789950 1.770373 5.111239 3.144631 1.108074 11 12 13 14 15 11 C 0.000000 12 H 2.652873 0.000000 13 H 4.634250 2.477483 0.000000 14 H 1.111817 2.757993 4.890487 0.000000 15 O 1.426582 4.066120 5.869414 1.987030 0.000000 16 S 2.689829 5.000688 6.318228 3.531131 1.676514 17 O 3.148525 5.016158 6.215781 4.194675 2.602353 18 H 1.111910 2.654133 4.820320 1.813759 2.048079 19 H 3.368795 5.118851 5.857037 3.793305 2.814116 16 17 18 19 16 S 0.000000 17 O 1.462067 0.000000 18 H 3.128802 3.131999 0.000000 19 H 2.409591 3.578800 4.329840 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 2.912476 -0.871059 0.141857 2 6 0 1.682814 -1.436964 -0.188560 3 6 0 0.538077 -0.631586 -0.335333 4 6 0 0.642246 0.755923 -0.144905 5 6 0 1.886098 1.316427 0.195481 6 6 0 3.015361 0.512123 0.335204 7 1 0 -0.782306 -2.339261 -0.394167 8 1 0 3.791938 -1.503076 0.253194 9 1 0 1.606120 -2.513209 -0.333728 10 6 0 -0.752281 -1.278161 -0.702845 11 6 0 -0.516254 1.705682 -0.271170 12 1 0 1.968990 2.391303 0.354307 13 1 0 3.973567 0.955989 0.598168 14 1 0 -0.368637 2.421558 -1.108946 15 8 0 -1.770754 1.109854 -0.597292 16 16 0 -2.173098 -0.391706 0.030509 17 8 0 -2.020079 -0.432349 1.483978 18 1 0 -0.663050 2.271835 0.674486 19 1 0 -0.881624 -1.272199 -1.803328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819611 0.7561489 0.6347486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8691097101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000927 0.000907 0.000080 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777917604169E-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 -0.000115711 0.000212922 -0.000174216 2 6 -0.000182118 -0.000351630 0.000161424 3 6 0.000732567 -0.000682304 0.000558854 4 6 -0.000919936 0.000627165 0.000427130 5 6 -0.000104917 0.000103684 -0.000060414 6 6 -0.000175022 -0.000361436 -0.000014252 7 1 0.000032339 -0.000104730 -0.000172803 8 1 -0.000014406 -0.000036259 0.000006178 9 1 -0.000023802 -0.000089256 -0.000085855 10 6 -0.000163590 -0.000509068 -0.000619004 11 6 -0.000373075 0.000753294 -0.001043198 12 1 -0.000023964 0.000042486 0.000024745 13 1 -0.000014108 0.000039037 0.000031982 14 1 -0.000242299 -0.000154189 -0.000000075 15 8 0.001138231 0.002959068 -0.000399345 16 16 0.000028468 -0.003187515 0.001150317 17 8 0.000064323 0.000625875 -0.000073300 18 1 0.000219324 -0.000018265 0.000059294 19 1 0.000137697 0.000131121 0.000222538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187515 RMS 0.000701392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627421 RMS 0.000418739 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.27D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.6053D-01 4.1543D-01 Trust test= 1.53D+00 RLast= 1.38D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05921 0.06310 0.06743 Eigenvalues --- 0.07102 0.09928 0.10724 0.12135 0.12338 Eigenvalues --- 0.14936 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19913 0.21150 0.22000 0.22701 0.22963 Eigenvalues --- 0.24432 0.24701 0.31937 0.32501 0.32652 Eigenvalues --- 0.33169 0.33299 0.33806 0.34867 0.34936 Eigenvalues --- 0.34998 0.35039 0.37181 0.39710 0.41561 Eigenvalues --- 0.42611 0.44727 0.45814 0.46174 0.54834 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55571915D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97948 -0.97948 Iteration 1 RMS(Cart)= 0.03938464 RMS(Int)= 0.00102107 Iteration 2 RMS(Cart)= 0.00122493 RMS(Int)= 0.00032073 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00032073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00147 -0.00041 2.64599 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65948 0.00048 -0.00080 0.00322 0.00237 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65390 0.00132 -0.00202 0.00234 0.00005 2.65395 R7 2.81445 -0.00014 -0.00590 0.00404 -0.00168 2.81278 R8 2.65720 0.00029 -0.00085 0.00163 0.00071 2.65790 R9 2.84095 0.00128 0.00350 0.00076 0.00394 2.84489 R10 2.63321 0.00029 -0.00063 0.00106 0.00049 2.63370 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08908 0.00011 -0.00062 0.00147 0.00085 2.08993 R14 3.45481 -0.00019 -0.00232 -0.00303 -0.00507 3.44974 R15 2.09396 0.00026 0.00066 0.00197 0.00263 2.09659 R16 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R17 2.69585 0.00131 0.00269 0.00089 0.00340 2.69925 R18 2.10120 -0.00003 0.00217 -0.00115 0.00103 2.10223 R19 3.16815 0.00263 0.00688 0.00771 0.01469 3.18285 R20 2.76291 -0.00013 0.00041 0.00009 0.00050 2.76340 A1 2.09292 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09597 -0.00009 0.00032 -0.00029 0.00001 2.09599 A3 2.09429 -0.00006 0.00014 0.00016 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00060 0.00097 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00020 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00155 -0.00107 2.08287 A8 2.07376 -0.00019 -0.00428 -0.00156 -0.00521 2.06855 A9 2.12544 0.00034 0.00383 0.00309 0.00622 2.13166 A10 2.08549 -0.00025 -0.00118 0.00067 -0.00030 2.08518 A11 2.15990 0.00020 0.00373 0.00140 0.00376 2.16367 A12 2.03776 0.00005 -0.00256 -0.00211 -0.00387 2.03388 A13 2.10723 0.00010 0.00093 0.00040 0.00112 2.10835 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00044 -0.00042 2.08602 A16 2.09062 0.00013 -0.00020 -0.00022 -0.00041 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09588 A18 2.09713 -0.00009 0.00035 -0.00039 -0.00005 2.09708 A19 1.95124 -0.00003 -0.00278 0.00017 -0.00251 1.94872 A20 1.94319 0.00000 0.00393 0.00718 0.01072 1.95391 A21 1.92183 0.00011 -0.00135 -0.00063 -0.00184 1.91999 A22 1.90953 0.00007 0.00023 -0.00366 -0.00317 1.90636 A23 1.85386 0.00007 0.00196 -0.00009 0.00181 1.85567 A24 1.88080 -0.00022 -0.00210 -0.00349 -0.00562 1.87518 A25 1.94738 -0.00012 -0.00076 0.00008 -0.00019 1.94719 A26 2.01860 -0.00015 -0.00423 -0.00080 -0.00666 2.01194 A27 1.93048 0.00011 0.00140 -0.00258 -0.00094 1.92954 A28 1.78587 -0.00002 -0.00266 0.00123 -0.00101 1.78486 A29 1.90767 0.00006 0.00182 0.00149 0.00322 1.91088 A30 1.86606 0.00013 0.00461 0.00103 0.00622 1.87228 A31 2.09383 -0.00079 -0.00878 -0.00682 -0.01669 2.07714 A32 1.66851 0.00082 0.00406 0.00496 0.00830 1.67681 A33 1.87964 0.00019 0.00124 0.00095 0.00218 1.88183 A34 1.95201 -0.00077 -0.00428 -0.01036 -0.01444 1.93757 D1 0.00355 0.00003 -0.00247 -0.00173 -0.00418 -0.00063 D2 -3.13691 0.00010 -0.00151 0.00069 -0.00081 -3.13771 D3 3.14141 0.00000 -0.00129 -0.00042 -0.00170 3.13971 D4 0.00095 0.00007 -0.00033 0.00200 0.00168 0.00263 D5 -0.00042 0.00001 0.00122 0.00377 0.00499 0.00458 D6 3.13630 -0.00001 0.00088 0.00356 0.00443 3.14073 D7 -3.13828 0.00004 0.00004 0.00245 0.00250 -3.13577 D8 -0.00156 0.00003 -0.00030 0.00225 0.00195 0.00039 D9 -0.00057 -0.00003 0.00059 -0.00299 -0.00243 -0.00301 D10 3.13086 0.00016 -0.00276 -0.00467 -0.00737 3.12349 D11 3.13988 -0.00010 -0.00037 -0.00540 -0.00581 3.13407 D12 -0.01187 0.00009 -0.00372 -0.00709 -0.01075 -0.02261 D13 -0.00546 -0.00001 0.00251 0.00562 0.00815 0.00269 D14 -3.13697 0.00025 0.02077 0.01070 0.03166 -3.10531 D15 -3.13659 -0.00020 0.00599 0.00739 0.01334 -3.12324 D16 0.01509 0.00006 0.02425 0.01247 0.03685 0.05194 D17 0.44208 0.00006 0.01115 0.02251 0.03375 0.47583 D18 2.58382 0.00012 0.01230 0.02310 0.03562 2.61944 D19 -1.61439 -0.00008 0.01132 0.02292 0.03425 -1.58014 D20 -2.70993 0.00026 0.00771 0.02075 0.02862 -2.68130 D21 -0.56818 0.00032 0.00886 0.02135 0.03049 -0.53769 D22 1.51680 0.00012 0.00788 0.02117 0.02912 1.54592 D23 0.00866 0.00005 -0.00378 -0.00363 -0.00741 0.00125 D24 -3.13050 0.00004 0.00252 -0.00489 -0.00238 -3.13288 D25 3.14087 -0.00019 -0.02081 -0.00834 -0.02916 3.11170 D26 0.00171 -0.00020 -0.01451 -0.00960 -0.02413 -0.02242 D27 -2.02538 -0.00035 -0.04526 -0.04752 -0.09273 -2.11811 D28 0.00611 -0.00057 -0.05218 -0.04640 -0.09868 -0.09257 D29 2.13024 -0.00042 -0.04804 -0.04768 -0.09605 2.03418 D30 1.12604 -0.00010 -0.02745 -0.04258 -0.06988 1.05617 D31 -3.12565 -0.00032 -0.03438 -0.04147 -0.07582 3.08171 D32 -1.00153 -0.00017 -0.03024 -0.04274 -0.07320 -1.07472 D33 -0.00572 -0.00005 0.00191 -0.00108 0.00081 -0.00490 D34 3.14076 -0.00003 0.00225 -0.00088 0.00137 -3.14106 D35 3.13345 -0.00005 -0.00438 0.00018 -0.00422 3.12923 D36 -0.00327 -0.00003 -0.00404 0.00038 -0.00366 -0.00692 D37 0.94918 -0.00023 -0.01354 -0.02228 -0.03587 0.91331 D38 -1.05911 0.00023 -0.01084 -0.01331 -0.02414 -1.08324 D39 3.11472 -0.00023 -0.01421 -0.01971 -0.03394 3.08078 D40 1.10643 0.00023 -0.01151 -0.01074 -0.02220 1.08422 D41 -1.16003 -0.00023 -0.01291 -0.02360 -0.03644 -1.19647 D42 3.11487 0.00024 -0.01022 -0.01463 -0.02471 3.09016 D43 0.63510 -0.00026 0.04150 0.03921 0.08026 0.71536 D44 2.75571 -0.00051 0.03634 0.03972 0.07569 2.83140 D45 -1.52315 -0.00041 0.03897 0.04232 0.08122 -1.44193 D46 -1.03800 0.00032 -0.01126 -0.00743 -0.01825 -1.05625 D47 0.91000 0.00071 -0.00909 -0.00679 -0.01583 0.89417 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.183537 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-1.000450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864482 -1.039296 0.144127 2 6 0 -1.609634 -1.398377 0.632261 3 6 0 -0.528668 -0.497331 0.570977 4 6 0 -0.723700 0.774067 0.007167 5 6 0 -1.994157 1.126258 -0.482880 6 6 0 -3.059264 0.230061 -0.413859 7 1 0 0.905646 -2.022121 1.091768 8 1 0 -3.692385 -1.744615 0.195152 9 1 0 -1.462246 -2.387992 1.061969 10 6 0 0.784184 -0.923465 1.128053 11 6 0 0.366575 1.799916 -0.151947 12 1 0 -2.147248 2.108985 -0.928497 13 1 0 -4.037810 0.513393 -0.796728 14 1 0 0.120495 2.743998 0.381521 15 8 0 1.625523 1.446028 0.422579 16 16 0 2.182571 -0.135029 0.258908 17 8 0 2.140131 -0.563966 -1.138455 18 1 0 0.544161 2.017398 -1.228383 19 1 0 0.853567 -0.637250 2.197716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435560 1.408590 0.000000 4 C 2.808912 2.427989 1.404411 0.000000 5 C 2.416656 2.786608 2.427821 1.406502 0.000000 6 C 1.400198 2.418182 2.811213 2.434761 1.393695 7 H 4.009718 2.631889 2.157189 3.413179 4.560775 8 H 1.088808 2.156107 3.421413 3.897715 3.403765 9 H 2.151205 1.088903 2.165003 3.414187 3.875493 10 C 3.780779 2.490324 1.488457 2.532136 3.809941 11 C 4.311439 3.840503 2.569324 1.505452 2.477173 12 H 3.402443 3.876414 3.414837 2.164247 1.089846 13 H 2.161655 3.404837 3.899521 3.420164 2.156530 14 H 4.824910 4.496164 3.311121 2.175646 2.799290 15 O 5.139506 4.312871 2.905032 2.478498 3.744890 16 S 5.128705 4.014506 2.753083 3.055526 4.425624 17 O 5.188170 4.229943 3.170030 3.362189 4.514309 18 H 4.779750 4.446162 3.272999 2.163315 2.791588 19 H 4.266469 3.016177 2.139260 3.045996 4.290115 6 7 8 9 10 6 C 0.000000 7 H 4.802057 0.000000 8 H 2.161268 4.692848 0.000000 9 H 3.403342 2.396177 2.477665 0.000000 10 C 4.298861 1.105945 4.645886 2.682472 0.000000 11 C 3.777488 4.055292 5.399938 4.728293 3.038027 12 H 2.151042 5.519753 4.301194 4.965279 4.692382 13 H 1.088310 5.867965 2.490331 4.301898 5.387112 14 H 4.130784 4.882295 5.892405 5.413447 3.801063 15 O 4.911765 3.604732 6.205810 4.964157 2.611522 16 S 5.297427 2.425965 6.091792 4.359523 1.825522 17 O 5.309353 2.936676 6.098417 4.598485 2.665501 18 H 4.103985 4.672418 5.841876 5.355264 3.776120 19 H 4.783597 1.773049 5.089421 3.117373 1.109465 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633518 2.477399 0.000000 14 H 1.111951 2.694818 4.863679 0.000000 15 O 1.428380 4.061862 5.867697 1.987844 0.000000 16 S 2.685266 5.019248 6.342551 3.543443 1.684290 17 O 3.115549 5.056716 6.280481 4.163159 2.596484 18 H 1.112452 2.709613 4.841779 1.816379 2.054625 19 H 3.420213 5.130293 5.849466 3.907531 2.843778 16 17 18 19 16 S 0.000000 17 O 1.462331 0.000000 18 H 3.086966 3.036223 0.000000 19 H 2.403634 3.576403 4.345233 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 2.923454 -0.869955 0.146191 2 6 0 1.690578 -1.440549 -0.164128 3 6 0 0.542718 -0.637661 -0.312161 4 6 0 0.648236 0.752185 -0.140215 5 6 0 1.897261 1.317835 0.173191 6 6 0 3.028754 0.516260 0.313146 7 1 0 -0.776568 -2.344392 -0.316093 8 1 0 3.803715 -1.500590 0.259954 9 1 0 1.613058 -2.519440 -0.289402 10 6 0 -0.744165 -1.296092 -0.666992 11 6 0 -0.516659 1.701633 -0.229396 12 1 0 1.981376 2.395084 0.315402 13 1 0 3.989951 0.965019 0.556322 14 1 0 -0.358988 2.469033 -1.018492 15 8 0 -1.755995 1.111059 -0.623778 16 16 0 -2.181029 -0.392547 0.004989 17 8 0 -2.072766 -0.400748 1.463283 18 1 0 -0.686607 2.204268 0.748369 19 1 0 -0.860440 -1.332673 -1.769740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975992 0.7512871 0.6292391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6271843564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003536 0.002112 0.000561 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779165913758E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115147 0.000138374 0.000214950 2 6 0.000060635 0.000121719 -0.000051450 3 6 -0.000648481 -0.000561809 0.000408869 4 6 -0.000363181 0.000747031 -0.000945665 5 6 -0.000129257 -0.000195774 -0.000224058 6 6 0.000084745 0.000058267 0.000048693 7 1 0.000045309 -0.000160667 -0.000027211 8 1 0.000047343 -0.000016203 -0.000038049 9 1 0.000004665 0.000101766 -0.000008524 10 6 0.000645051 0.000026288 -0.000031467 11 6 0.000242085 -0.000359588 0.000545942 12 1 -0.000062537 0.000013957 0.000139575 13 1 0.000019331 0.000022643 0.000036190 14 1 0.000101024 -0.000272419 -0.000241694 15 8 -0.000154957 0.001112919 -0.000833029 16 16 0.000125349 -0.000772749 0.000799257 17 8 -0.000003577 0.000317051 -0.000264104 18 1 0.000029910 -0.000128268 0.000513590 19 1 -0.000158604 -0.000192539 -0.000041813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112919 RMS 0.000363811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635942 RMS 0.000187964 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 4.3816D-01 8.4942D-01 Trust test= 1.25D+00 RLast= 2.83D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00675 0.01236 0.01610 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05699 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12158 0.12311 Eigenvalues --- 0.14752 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19664 0.21348 0.22000 0.22727 0.23088 Eigenvalues --- 0.24528 0.24664 0.31722 0.32506 0.32751 Eigenvalues --- 0.33174 0.33446 0.34810 0.34880 0.34935 Eigenvalues --- 0.35005 0.35040 0.38009 0.41446 0.41538 Eigenvalues --- 0.42703 0.44538 0.45834 0.46283 0.55628 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.51628995D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36557 -0.42542 0.05985 Iteration 1 RMS(Cart)= 0.03021259 RMS(Int)= 0.00061157 Iteration 2 RMS(Cart)= 0.00071873 RMS(Int)= 0.00020500 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00018 -0.00109 -0.00085 2.63250 R2 2.64599 -0.00001 -0.00003 -0.00047 -0.00040 2.64559 R3 2.05755 -0.00003 0.00008 -0.00024 -0.00016 2.05738 R4 2.66185 -0.00035 0.00091 -0.00164 -0.00076 2.66109 R5 2.05773 -0.00010 0.00015 -0.00038 -0.00023 2.05750 R6 2.65395 0.00064 0.00014 -0.00060 -0.00062 2.65333 R7 2.81278 0.00059 -0.00025 0.00061 0.00046 2.81324 R8 2.65790 0.00002 0.00031 -0.00047 -0.00022 2.65769 R9 2.84489 0.00001 0.00123 -0.00049 0.00056 2.84545 R10 2.63370 -0.00017 0.00022 -0.00093 -0.00068 2.63302 R11 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 2.08993 0.00017 0.00035 0.00077 0.00112 2.09105 R14 3.44974 0.00004 -0.00171 -0.00135 -0.00291 3.44683 R15 2.09659 -0.00010 0.00092 0.00013 0.00105 2.09763 R16 2.10128 -0.00037 0.00008 -0.00056 -0.00047 2.10081 R17 2.69925 -0.00039 0.00108 -0.00241 -0.00144 2.69780 R18 2.10223 -0.00052 0.00024 -0.00065 -0.00041 2.10182 R19 3.18285 0.00052 0.00495 0.00195 0.00695 3.18980 R20 2.76340 0.00016 0.00016 0.00050 0.00066 2.76407 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09280 A2 2.09599 -0.00009 -0.00002 -0.00029 -0.00032 2.09567 A3 2.09458 -0.00004 0.00010 0.00007 0.00015 2.09472 A4 2.10712 0.00000 0.00032 0.00016 0.00038 2.10749 A5 2.08783 0.00003 -0.00039 0.00015 -0.00019 2.08765 A6 2.08823 -0.00003 0.00006 -0.00030 -0.00019 2.08804 A7 2.08287 -0.00006 -0.00042 -0.00022 -0.00060 2.08228 A8 2.06855 0.00008 -0.00164 -0.00167 -0.00288 2.06567 A9 2.13166 -0.00002 0.00204 0.00185 0.00342 2.13508 A10 2.08518 -0.00004 -0.00004 0.00036 0.00047 2.08565 A11 2.16367 -0.00033 0.00115 -0.00084 -0.00047 2.16319 A12 2.03388 0.00037 -0.00126 0.00054 -0.00015 2.03374 A13 2.10835 -0.00008 0.00035 -0.00038 -0.00017 2.10818 A14 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08898 A15 2.08602 0.00000 -0.00015 0.00007 -0.00001 2.08602 A16 2.09021 0.00004 -0.00014 -0.00014 -0.00027 2.08994 A17 2.09588 0.00000 0.00018 0.00015 0.00032 2.09620 A18 2.09708 -0.00004 -0.00004 0.00000 -0.00004 2.09703 A19 1.94872 0.00000 -0.00075 -0.00224 -0.00290 1.94583 A20 1.95391 0.00004 0.00368 0.00574 0.00908 1.96298 A21 1.91999 -0.00010 -0.00059 -0.00288 -0.00338 1.91661 A22 1.90636 0.00006 -0.00117 -0.00125 -0.00225 1.90411 A23 1.85567 -0.00004 0.00054 -0.00064 -0.00015 1.85553 A24 1.87518 0.00004 -0.00193 0.00106 -0.00084 1.87434 A25 1.94719 -0.00002 -0.00002 0.00201 0.00229 1.94948 A26 2.01194 0.00056 -0.00218 -0.00137 -0.00458 2.00736 A27 1.92954 -0.00012 -0.00043 -0.00185 -0.00211 1.92743 A28 1.78486 -0.00024 -0.00021 -0.00081 -0.00073 1.78413 A29 1.91088 0.00001 0.00106 -0.00021 0.00079 1.91167 A30 1.87228 -0.00021 0.00199 0.00239 0.00474 1.87702 A31 2.07714 -0.00015 -0.00556 -0.00717 -0.01345 2.06369 A32 1.67681 0.00016 0.00279 0.00086 0.00315 1.67996 A33 1.88183 0.00014 0.00072 0.00071 0.00138 1.88321 A34 1.93757 -0.00041 -0.00502 -0.00581 -0.01070 1.92687 D1 -0.00063 0.00007 -0.00138 0.00124 -0.00013 -0.00076 D2 -3.13771 0.00001 -0.00020 -0.00028 -0.00048 -3.13819 D3 3.13971 0.00003 -0.00054 0.00043 -0.00010 3.13961 D4 0.00263 -0.00003 0.00064 -0.00109 -0.00045 0.00218 D5 0.00458 0.00000 0.00175 -0.00033 0.00142 0.00600 D6 3.14073 0.00001 0.00157 0.00098 0.00254 -3.13991 D7 -3.13577 0.00004 0.00091 0.00048 0.00140 -3.13437 D8 0.00039 0.00005 0.00073 0.00179 0.00252 0.00290 D9 -0.00301 -0.00007 -0.00092 -0.00154 -0.00248 -0.00549 D10 3.12349 -0.00003 -0.00252 -0.00364 -0.00614 3.11735 D11 3.13407 -0.00001 -0.00210 -0.00002 -0.00213 3.13194 D12 -0.02261 0.00003 -0.00370 -0.00212 -0.00579 -0.02841 D13 0.00269 0.00001 0.00283 0.00093 0.00377 0.00646 D14 -3.10531 -0.00006 0.01030 -0.00150 0.00886 -3.09645 D15 -3.12324 -0.00004 0.00451 0.00315 0.00764 -3.11560 D16 0.05194 -0.00011 0.01199 0.00072 0.01273 0.06467 D17 0.47583 0.00006 0.01166 0.02316 0.03488 0.51071 D18 2.61944 0.00017 0.01227 0.02409 0.03647 2.65591 D19 -1.58014 0.00018 0.01183 0.02720 0.03901 -1.54113 D20 -2.68130 0.00011 0.00999 0.02098 0.03107 -2.65023 D21 -0.53769 0.00021 0.01060 0.02191 0.03265 -0.50504 D22 1.54592 0.00022 0.01016 0.02501 0.03519 1.58111 D23 0.00125 0.00006 -0.00248 -0.00005 -0.00252 -0.00127 D24 -3.13288 -0.00008 -0.00102 -0.00297 -0.00398 -3.13686 D25 3.11170 0.00011 -0.00939 0.00218 -0.00725 3.10445 D26 -0.02242 -0.00003 -0.00793 -0.00074 -0.00871 -0.03113 D27 -2.11811 -0.00012 -0.03114 -0.03077 -0.06184 -2.17995 D28 -0.09257 -0.00007 -0.03289 -0.03130 -0.06422 -0.15678 D29 2.03418 -0.00003 -0.03218 -0.03059 -0.06295 1.97124 D30 1.05617 -0.00018 -0.02387 -0.03313 -0.05690 0.99927 D31 3.08171 -0.00013 -0.02562 -0.03366 -0.05927 3.02244 D32 -1.07472 -0.00009 -0.02491 -0.03295 -0.05800 -1.13273 D33 -0.00490 -0.00006 0.00018 -0.00026 -0.00009 -0.00500 D34 -3.14106 -0.00007 0.00036 -0.00157 -0.00121 3.14092 D35 3.12923 0.00008 -0.00127 0.00266 0.00137 3.13060 D36 -0.00692 0.00007 -0.00109 0.00134 0.00025 -0.00668 D37 0.91331 -0.00022 -0.01229 -0.01583 -0.02817 0.88515 D38 -1.08324 0.00013 -0.00816 -0.01007 -0.01821 -1.10145 D39 3.08078 -0.00015 -0.01154 -0.01562 -0.02720 3.05358 D40 1.08422 0.00020 -0.00741 -0.00985 -0.01724 1.06698 D41 -1.19647 -0.00014 -0.01253 -0.01644 -0.02895 -1.22542 D42 3.09016 0.00020 -0.00841 -0.01068 -0.01899 3.07117 D43 0.71536 -0.00011 0.02680 0.03386 0.06043 0.77578 D44 2.83140 0.00000 0.02545 0.03503 0.06028 2.89168 D45 -1.44193 -0.00017 0.02731 0.03536 0.06267 -1.37926 D46 -1.05625 0.00025 -0.00598 -0.01059 -0.01622 -1.07247 D47 0.89417 0.00036 -0.00523 -0.01098 -0.01613 0.87804 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.131201 0.001800 NO RMS Displacement 0.030183 0.001200 NO Predicted change in Energy=-2.691763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869375 -1.035180 0.152811 2 6 0 -1.612055 -1.398598 0.629972 3 6 0 -0.529573 -0.500356 0.563787 4 6 0 -0.725564 0.771953 0.003190 5 6 0 -1.999081 1.129527 -0.474534 6 6 0 -3.065803 0.236329 -0.399128 7 1 0 0.910792 -2.029567 1.047871 8 1 0 -3.698140 -1.739054 0.207781 9 1 0 -1.463902 -2.389831 1.055359 10 6 0 0.782795 -0.932689 1.117872 11 6 0 0.368625 1.791628 -0.170860 12 1 0 -2.153628 2.114638 -0.914292 13 1 0 -4.047048 0.524112 -0.771401 14 1 0 0.109651 2.758876 0.312092 15 8 0 1.606913 1.461634 0.458294 16 16 0 2.190321 -0.113970 0.295993 17 8 0 2.186234 -0.516894 -1.110090 18 1 0 0.575354 1.958855 -1.250845 19 1 0 0.836745 -0.680751 2.197576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.435079 1.408186 0.000000 4 C 2.807853 2.426935 1.404084 0.000000 5 C 2.415975 2.785882 2.427773 1.406387 0.000000 6 C 1.399985 2.417730 2.811117 2.434229 1.393336 7 H 4.009937 2.633916 2.155799 3.408450 4.556857 8 H 1.088721 2.155437 3.420663 3.896566 3.403104 9 H 2.150587 1.088782 2.164424 3.413075 3.874645 10 C 3.778914 2.488057 1.488701 2.534456 3.811473 11 C 4.310481 3.839527 2.568980 1.505749 2.477221 12 H 3.401817 3.875678 3.414742 2.164242 1.089823 13 H 2.161591 3.404387 3.899346 3.419601 2.156114 14 H 4.826471 4.511087 3.330848 2.177354 2.778544 15 O 5.134643 4.309543 2.902603 2.474516 3.739473 16 S 5.144866 4.027391 2.760223 3.061532 4.437464 17 O 5.236670 4.269920 3.190257 3.373289 4.542190 18 H 4.775003 4.426593 3.249842 2.161881 2.813922 19 H 4.247588 2.994880 2.137436 3.060472 4.296415 6 7 8 9 10 6 C 0.000000 7 H 4.800146 0.000000 8 H 2.161094 4.693869 0.000000 9 H 3.402696 2.401878 2.476635 0.000000 10 C 4.298791 1.106537 4.642981 2.678586 0.000000 11 C 3.777083 4.047318 5.398858 4.727195 3.042084 12 H 2.150697 5.514996 4.300640 4.964422 4.694515 13 H 1.088231 5.866106 2.490473 4.301251 5.386930 14 H 4.117352 4.910435 5.894195 5.434860 3.837976 15 O 4.906203 3.608417 6.200868 4.961873 2.616677 16 S 5.313450 2.423227 6.109227 4.371445 1.823984 17 O 5.353196 2.927751 6.152749 4.639025 2.665772 18 H 4.117104 4.615639 5.836512 5.328060 3.743646 19 H 4.776379 1.773868 5.064038 3.085222 1.110019 11 12 13 14 15 11 C 0.000000 12 H 2.649299 0.000000 13 H 4.633078 2.476940 0.000000 14 H 1.111701 2.653582 4.842136 0.000000 15 O 1.427617 4.056116 5.861602 1.986455 0.000000 16 S 2.677281 5.030047 6.360130 3.547208 1.687967 17 O 3.084660 5.079143 6.328681 4.131036 2.590369 18 H 1.112236 2.754066 4.863636 1.816504 2.057304 19 H 3.455616 5.142009 5.841058 3.989329 2.864974 16 17 18 19 16 S 0.000000 17 O 1.462681 0.000000 18 H 3.049169 2.957039 0.000000 19 H 2.401963 3.576118 4.350570 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 2.933253 -0.865790 0.144500 2 6 0 1.698677 -1.441871 -0.146291 3 6 0 0.547546 -0.643569 -0.289818 4 6 0 0.651621 0.747519 -0.130147 5 6 0 1.902832 1.319355 0.162086 6 6 0 3.037611 0.522045 0.296100 7 1 0 -0.773015 -2.346894 -0.242154 8 1 0 3.815807 -1.493655 0.254938 9 1 0 1.622405 -2.522005 -0.260040 10 6 0 -0.738112 -1.311758 -0.631637 11 6 0 -0.518498 1.692241 -0.204982 12 1 0 1.986345 2.398295 0.291034 13 1 0 4.000759 0.975570 0.521730 14 1 0 -0.352827 2.492832 -0.958298 15 8 0 -1.740731 1.105132 -0.651681 16 16 0 -2.187351 -0.392523 -0.013876 17 8 0 -2.114320 -0.366943 1.446756 18 1 0 -0.710964 2.151536 0.789540 19 1 0 -0.840052 -1.389864 -1.734202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1146380 0.7475295 0.6256436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5578063549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004126 0.001738 0.000207 Ang= 0.51 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) = -0.779544628305E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289556 -0.000017423 0.000082234 2 6 0.000026441 -0.000276902 0.000165718 3 6 -0.000227514 -0.000308324 0.000331753 4 6 -0.000256102 0.001011148 -0.001072554 5 6 -0.000009662 0.000042838 -0.000212186 6 6 -0.000227847 0.000063850 0.000027552 7 1 0.000057047 -0.000100611 -0.000001639 8 1 -0.000041015 -0.000038921 -0.000032802 9 1 -0.000012745 -0.000001477 0.000063797 10 6 0.000707679 -0.000141046 0.000184416 11 6 0.000010233 -0.000197122 0.000689745 12 1 -0.000019355 0.000017006 0.000067955 13 1 -0.000038514 -0.000003158 -0.000016358 14 1 0.000077093 -0.000219226 -0.000230893 15 8 0.000205261 0.000242160 -0.000648988 16 16 0.000134856 0.000052654 0.000798718 17 8 0.000009131 0.000069109 -0.000353080 18 1 -0.000004472 0.000041952 0.000303624 19 1 -0.000100959 -0.000236507 -0.000147012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072554 RMS 0.000310418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931487 RMS 0.000188884 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.79D-05 DEPred=-2.69D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 7.3690D-01 6.4050D-01 Trust test= 1.41D+00 RLast= 2.13D-01 DXMaxT set to 6.40D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00274 0.01321 0.01613 0.01738 Eigenvalues --- 0.02016 0.02101 0.02119 0.02121 0.02139 Eigenvalues --- 0.02553 0.04149 0.05344 0.05972 0.06796 Eigenvalues --- 0.07147 0.10127 0.10848 0.12083 0.12292 Eigenvalues --- 0.14765 0.15989 0.16001 0.16003 0.16017 Eigenvalues --- 0.19561 0.21424 0.22000 0.22752 0.23106 Eigenvalues --- 0.24171 0.24671 0.31494 0.32550 0.32777 Eigenvalues --- 0.33194 0.33644 0.34852 0.34918 0.34995 Eigenvalues --- 0.35021 0.35309 0.38162 0.40660 0.41569 Eigenvalues --- 0.42642 0.44291 0.45839 0.46401 0.57977 Eigenvalues --- 0.92175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.28815403D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98636 0.57342 -0.87274 0.31296 Iteration 1 RMS(Cart)= 0.01480833 RMS(Int)= 0.00025139 Iteration 2 RMS(Cart)= 0.00015925 RMS(Int)= 0.00020929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00039 0.00064 -0.00083 -0.00013 2.63237 R2 2.64559 0.00026 0.00042 -0.00142 -0.00090 2.64469 R3 2.05738 0.00005 0.00016 -0.00013 0.00003 2.05741 R4 2.66109 0.00034 0.00159 -0.00194 -0.00040 2.66069 R5 2.05750 0.00002 0.00025 -0.00037 -0.00013 2.05737 R6 2.65333 0.00093 0.00068 0.00083 0.00136 2.65469 R7 2.81324 0.00085 0.00094 -0.00189 -0.00088 2.81236 R8 2.65769 0.00022 0.00067 -0.00082 -0.00021 2.65748 R9 2.84545 0.00003 0.00108 0.00027 0.00122 2.84668 R10 2.63302 0.00030 0.00048 -0.00038 0.00015 2.63317 R11 2.05947 -0.00001 0.00020 -0.00019 0.00001 2.05947 R12 2.05646 0.00004 0.00011 -0.00015 -0.00004 2.05642 R13 2.09105 0.00011 0.00066 0.00063 0.00129 2.09234 R14 3.44683 0.00014 -0.00206 -0.00175 -0.00370 3.44313 R15 2.09763 -0.00020 0.00125 -0.00047 0.00077 2.09841 R16 2.10081 -0.00031 0.00010 -0.00090 -0.00079 2.10001 R17 2.69780 0.00001 0.00106 0.00011 0.00110 2.69891 R18 2.10182 -0.00029 -0.00012 -0.00081 -0.00092 2.10090 R19 3.18980 0.00002 0.00593 0.00007 0.00605 3.19585 R20 2.76407 0.00032 0.00014 -0.00030 -0.00016 2.76390 A1 2.09280 0.00006 -0.00002 0.00011 0.00012 2.09291 A2 2.09567 -0.00002 -0.00009 -0.00031 -0.00042 2.09525 A3 2.09472 -0.00004 0.00011 0.00020 0.00030 2.09502 A4 2.10749 -0.00003 0.00037 0.00011 0.00036 2.10785 A5 2.08765 0.00001 -0.00050 0.00003 -0.00042 2.08723 A6 2.08804 0.00001 0.00013 -0.00013 0.00006 2.08809 A7 2.08228 -0.00009 -0.00072 0.00038 -0.00029 2.08199 A8 2.06567 0.00011 -0.00151 -0.00124 -0.00228 2.06338 A9 2.13508 -0.00002 0.00221 0.00085 0.00253 2.13761 A10 2.08565 -0.00004 0.00020 -0.00090 -0.00056 2.08509 A11 2.16319 -0.00042 0.00092 0.00047 0.00066 2.16385 A12 2.03374 0.00046 -0.00135 0.00076 0.00000 2.03373 A13 2.10818 0.00001 0.00033 0.00027 0.00046 2.10864 A14 2.08898 0.00000 -0.00013 0.00008 0.00002 2.08900 A15 2.08602 -0.00001 -0.00021 -0.00034 -0.00047 2.08554 A16 2.08994 0.00007 -0.00016 0.00003 -0.00011 2.08983 A17 2.09620 -0.00005 0.00030 0.00011 0.00040 2.09660 A18 2.09703 -0.00002 -0.00014 -0.00014 -0.00028 2.09675 A19 1.94583 0.00005 -0.00048 -0.00250 -0.00282 1.94301 A20 1.96298 0.00005 0.00462 0.00390 0.00807 1.97105 A21 1.91661 -0.00010 -0.00055 -0.00103 -0.00148 1.91512 A22 1.90411 0.00003 -0.00182 -0.00204 -0.00365 1.90046 A23 1.85553 -0.00006 0.00039 -0.00068 -0.00035 1.85517 A24 1.87434 0.00002 -0.00246 0.00226 -0.00015 1.87419 A25 1.94948 -0.00002 0.00011 -0.00345 -0.00306 1.94643 A26 2.00736 0.00044 -0.00232 0.00904 0.00577 2.01313 A27 1.92743 -0.00007 -0.00094 0.00077 -0.00002 1.92741 A28 1.78413 -0.00011 0.00030 -0.00015 0.00043 1.78456 A29 1.91167 -0.00006 0.00121 -0.00052 0.00063 1.91230 A30 1.87702 -0.00019 0.00195 -0.00612 -0.00386 1.87316 A31 2.06369 0.00013 -0.00635 0.00944 0.00231 2.06601 A32 1.67996 0.00009 0.00330 0.01021 0.01290 1.69286 A33 1.88321 0.00003 0.00081 0.00084 0.00167 1.88488 A34 1.92687 -0.00023 -0.00657 -0.00587 -0.01232 1.91455 D1 -0.00076 0.00004 -0.00155 0.00303 0.00150 0.00074 D2 -3.13819 -0.00002 0.00004 0.00146 0.00150 -3.13669 D3 3.13961 0.00002 -0.00054 0.00169 0.00116 3.14077 D4 0.00218 -0.00004 0.00105 0.00011 0.00116 0.00334 D5 0.00600 -0.00001 0.00238 -0.00187 0.00052 0.00652 D6 -3.13991 -0.00001 0.00217 -0.00051 0.00165 -3.13826 D7 -3.13437 0.00002 0.00137 -0.00053 0.00085 -3.13352 D8 0.00290 0.00002 0.00115 0.00084 0.00198 0.00489 D9 -0.00549 -0.00003 -0.00152 -0.00118 -0.00272 -0.00821 D10 3.11735 -0.00004 -0.00316 -0.00147 -0.00463 3.11272 D11 3.13194 0.00003 -0.00310 0.00040 -0.00272 3.12922 D12 -0.02841 0.00002 -0.00475 0.00011 -0.00463 -0.03304 D13 0.00646 -0.00001 0.00371 -0.00180 0.00192 0.00838 D14 -3.09645 -0.00011 0.01096 -0.01242 -0.00141 -3.09786 D15 -3.11560 0.00000 0.00545 -0.00147 0.00397 -3.11163 D16 0.06467 -0.00010 0.01271 -0.01210 0.00064 0.06531 D17 0.51071 0.00007 0.01486 0.00783 0.02276 0.53348 D18 2.65591 0.00019 0.01551 0.00617 0.02180 2.67771 D19 -1.54113 0.00017 0.01502 0.01085 0.02585 -1.51528 D20 -2.65023 0.00005 0.01314 0.00753 0.02076 -2.62948 D21 -0.50504 0.00017 0.01379 0.00587 0.01979 -0.48525 D22 1.58111 0.00016 0.01330 0.01055 0.02384 1.60495 D23 -0.00127 0.00005 -0.00291 0.00296 0.00006 -0.00122 D24 -3.13686 -0.00004 -0.00208 -0.00007 -0.00213 -3.13899 D25 3.10445 0.00012 -0.00958 0.01281 0.00316 3.10762 D26 -0.03113 0.00002 -0.00875 0.00978 0.00098 -0.03016 D27 -2.17995 -0.00006 -0.03661 0.02554 -0.01099 -2.19094 D28 -0.15678 0.00007 -0.03769 0.02894 -0.00876 -0.16554 D29 1.97124 0.00008 -0.03756 0.02805 -0.00967 1.96157 D30 0.99927 -0.00014 -0.02957 0.01524 -0.01422 0.98505 D31 3.02244 -0.00001 -0.03065 0.01864 -0.01199 3.01045 D32 -1.13273 -0.00001 -0.03052 0.01774 -0.01290 -1.14563 D33 -0.00500 -0.00004 -0.00015 -0.00112 -0.00129 -0.00629 D34 3.14092 -0.00004 0.00007 -0.00249 -0.00242 3.13849 D35 3.13060 0.00005 -0.00098 0.00190 0.00089 3.13149 D36 -0.00668 0.00006 -0.00076 0.00054 -0.00024 -0.00691 D37 0.88515 -0.00022 -0.01537 -0.01292 -0.02839 0.85676 D38 -1.10145 -0.00001 -0.00980 -0.01088 -0.02068 -1.12213 D39 3.05358 -0.00009 -0.01409 -0.01490 -0.02908 3.02450 D40 1.06698 0.00012 -0.00852 -0.01286 -0.02137 1.04561 D41 -1.22542 -0.00013 -0.01588 -0.01554 -0.03141 -1.25683 D42 3.07117 0.00007 -0.01031 -0.01350 -0.02370 3.04747 D43 0.77578 -0.00009 0.03084 -0.04170 -0.01110 0.76469 D44 2.89168 0.00004 0.02994 -0.04119 -0.01145 2.88023 D45 -1.37926 -0.00015 0.03216 -0.04422 -0.01205 -1.39132 D46 -1.07247 0.00019 -0.00640 0.03391 0.02790 -1.04457 D47 0.87804 0.00020 -0.00574 0.03780 0.03207 0.91010 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.075993 0.001800 NO RMS Displacement 0.014793 0.001200 NO Predicted change in Energy=-3.404109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872977 -1.032392 0.159175 2 6 0 -1.613796 -1.397976 0.629525 3 6 0 -0.530284 -0.501649 0.558860 4 6 0 -0.726585 0.770930 -0.002810 5 6 0 -2.001954 1.129767 -0.474279 6 6 0 -3.070131 0.238791 -0.392044 7 1 0 0.911929 -2.033076 1.021528 8 1 0 -3.702419 -1.735104 0.218916 9 1 0 -1.465285 -2.389850 1.053118 10 6 0 0.780806 -0.937381 1.112056 11 6 0 0.367823 1.790685 -0.180577 12 1 0 -2.157766 2.115183 -0.912912 13 1 0 -4.053098 0.529103 -0.757691 14 1 0 0.102439 2.760301 0.293090 15 8 0 1.607879 1.473367 0.452925 16 16 0 2.196478 -0.106587 0.321214 17 8 0 2.226447 -0.505772 -1.085533 18 1 0 0.578839 1.949283 -1.260531 19 1 0 0.824917 -0.706960 2.197418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392988 0.000000 3 C 2.435087 1.407976 0.000000 4 C 2.808061 2.427168 1.404801 0.000000 5 C 2.415549 2.785415 2.427902 1.406276 0.000000 6 C 1.399507 2.417338 2.811280 2.434519 1.393414 7 H 4.008806 2.633686 2.153905 3.405355 4.553210 8 H 1.088737 2.155134 3.420441 3.896788 3.402879 9 H 2.150215 1.088715 2.164214 3.413385 3.874101 10 C 3.777186 2.485780 1.488235 2.536431 3.812258 11 C 4.311378 3.840656 2.570634 1.506396 2.477684 12 H 3.401195 3.875217 3.415058 2.164158 1.089826 13 H 2.161388 3.404144 3.899484 3.419651 2.155994 14 H 4.822401 4.511088 3.333360 2.175416 2.770553 15 O 5.142294 4.319142 2.912671 2.480088 3.742815 16 S 5.155845 4.034964 2.765462 3.069092 4.448394 17 O 5.275486 4.299409 3.209924 3.394504 4.574713 18 H 4.777131 4.425393 3.247677 2.162061 2.819626 19 H 4.234945 2.980456 2.136257 3.071209 4.301481 6 7 8 9 10 6 C 0.000000 7 H 4.797538 0.000000 8 H 2.160862 4.693099 0.000000 9 H 3.402026 2.404044 2.475754 0.000000 10 C 4.298304 1.107219 4.640406 2.675455 0.000000 11 C 3.777912 4.045028 5.399783 4.728548 3.046933 12 H 2.150479 5.511183 4.300197 4.963883 4.696152 13 H 1.088210 5.863606 2.490657 4.300709 5.386386 14 H 4.110063 4.915521 5.889916 5.436861 3.847563 15 O 4.911408 3.619779 6.208729 4.972828 2.632530 16 S 5.325899 2.419063 6.120418 4.376926 1.822026 17 O 5.393426 2.915531 6.193892 4.663954 2.665626 18 H 4.122504 4.601948 5.838890 5.325363 3.742031 19 H 4.771914 1.774506 5.046616 3.063751 1.110428 11 12 13 14 15 11 C 0.000000 12 H 2.649568 0.000000 13 H 4.633486 2.476293 0.000000 14 H 1.111280 2.641807 4.832274 0.000000 15 O 1.428199 4.056787 5.865482 1.986981 0.000000 16 S 2.682427 5.041703 6.373801 3.550329 1.691169 17 O 3.089845 5.110824 6.372687 4.132704 2.581950 18 H 1.111748 2.763578 4.870790 1.816162 2.054592 19 H 3.478797 5.151218 5.835714 4.021236 2.900020 16 17 18 19 16 S 0.000000 17 O 1.462594 0.000000 18 H 3.057004 2.961846 0.000000 19 H 2.400369 3.575267 4.367333 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 2.940065 -0.866289 0.142361 2 6 0 1.703454 -1.443165 -0.137684 3 6 0 0.551654 -0.645571 -0.277666 4 6 0 0.656684 0.746623 -0.122009 5 6 0 1.910010 1.318555 0.160267 6 6 0 3.045782 0.521557 0.288398 7 1 0 -0.770478 -2.344230 -0.201286 8 1 0 3.823005 -1.494303 0.248955 9 1 0 1.626442 -2.523770 -0.245680 10 6 0 -0.733058 -1.317410 -0.613810 11 6 0 -0.513353 1.692613 -0.195136 12 1 0 1.995230 2.397958 0.284150 13 1 0 4.010681 0.976131 0.504119 14 1 0 -0.341918 2.495989 -0.943562 15 8 0 -1.739248 1.115027 -0.646056 16 16 0 -2.191184 -0.393795 -0.030215 17 8 0 -2.150564 -0.361857 1.431466 18 1 0 -0.708003 2.146872 0.800727 19 1 0 -0.824948 -1.420769 -1.715592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217481 0.7439984 0.6215860 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3188871535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000563 0.001281 0.000417 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779557308937E-01 A.U. after 16 cycles NFock= 15 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 -0.000430315 -0.000300445 0.000050491 2 6 0.000032171 -0.000361414 0.000180955 3 6 -0.000372206 0.000552507 -0.000175520 4 6 0.000519446 0.000527616 -0.000513958 5 6 0.000130773 0.000189010 -0.000139825 6 6 -0.000268582 0.000300735 -0.000048998 7 1 0.000072567 -0.000081911 0.000079465 8 1 -0.000078706 -0.000038464 -0.000029021 9 1 -0.000018541 -0.000042559 0.000144239 10 6 0.000782933 -0.000004575 0.000517860 11 6 0.000340569 -0.000749727 0.000586472 12 1 0.000013642 0.000024856 -0.000000550 13 1 -0.000059880 -0.000022732 -0.000074122 14 1 0.000236681 0.000024094 -0.000121724 15 8 -0.000655379 -0.001498946 0.000361372 16 16 0.000003679 0.002246713 -0.000151418 17 8 -0.000013212 -0.000577566 -0.000408660 18 1 -0.000154775 0.000075238 -0.000025941 19 1 -0.000080865 -0.000262429 -0.000231117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246713 RMS 0.000469023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445072 RMS 0.000271912 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.27D-06 DEPred=-3.40D-05 R= 3.73D-02 Trust test= 3.73D-02 RLast= 1.04D-01 DXMaxT set to 3.20D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00597 0.01488 0.01615 0.01752 Eigenvalues --- 0.02018 0.02107 0.02119 0.02121 0.02136 Eigenvalues --- 0.02534 0.04379 0.05726 0.06395 0.06839 Eigenvalues --- 0.07168 0.10185 0.10915 0.12103 0.12327 Eigenvalues --- 0.15038 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19635 0.21515 0.22001 0.22758 0.23026 Eigenvalues --- 0.24174 0.24674 0.32169 0.32595 0.32821 Eigenvalues --- 0.33193 0.33623 0.34861 0.34921 0.34998 Eigenvalues --- 0.35024 0.36028 0.38117 0.40312 0.41643 Eigenvalues --- 0.43871 0.45212 0.45845 0.46434 0.57326 Eigenvalues --- 0.92218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.45418592D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46223 1.14159 -0.57119 -0.38826 0.35562 Iteration 1 RMS(Cart)= 0.01433962 RMS(Int)= 0.00016813 Iteration 2 RMS(Cart)= 0.00019321 RMS(Int)= 0.00005478 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00058 0.00013 0.00072 0.00084 2.63321 R2 2.64469 0.00051 0.00096 -0.00001 0.00095 2.64563 R3 2.05741 0.00008 -0.00004 0.00015 0.00011 2.05752 R4 2.66069 0.00058 0.00012 0.00072 0.00084 2.66153 R5 2.05737 0.00009 -0.00003 0.00019 0.00017 2.05754 R6 2.65469 0.00003 -0.00037 0.00040 0.00006 2.65475 R7 2.81236 0.00094 0.00284 0.00020 0.00298 2.81534 R8 2.65748 0.00017 0.00031 -0.00014 0.00018 2.65766 R9 2.84668 -0.00072 -0.00146 0.00012 -0.00126 2.84541 R10 2.63317 0.00036 -0.00024 0.00074 0.00049 2.63366 R11 2.05947 0.00002 0.00004 -0.00006 -0.00002 2.05945 R12 2.05642 0.00007 0.00001 0.00010 0.00010 2.05652 R13 2.09234 0.00008 0.00023 0.00004 0.00027 2.09261 R14 3.44313 0.00020 0.00091 -0.00015 0.00068 3.44381 R15 2.09841 -0.00028 0.00006 -0.00065 -0.00059 2.09781 R16 2.10001 -0.00009 0.00010 -0.00033 -0.00023 2.09979 R17 2.69891 -0.00072 -0.00233 -0.00004 -0.00231 2.69659 R18 2.10090 0.00001 -0.00051 0.00093 0.00042 2.10132 R19 3.19585 -0.00145 -0.00108 -0.00077 -0.00183 3.19401 R20 2.76390 0.00055 0.00036 0.00057 0.00093 2.76483 A1 2.09291 -0.00010 0.00020 -0.00028 -0.00008 2.09283 A2 2.09525 0.00008 -0.00008 0.00037 0.00029 2.09553 A3 2.09502 0.00001 -0.00012 -0.00009 -0.00021 2.09482 A4 2.10785 -0.00007 -0.00013 0.00011 -0.00001 2.10785 A5 2.08723 0.00003 0.00022 -0.00017 0.00004 2.08727 A6 2.08809 0.00004 -0.00009 0.00006 -0.00003 2.08806 A7 2.08199 0.00001 -0.00039 0.00003 -0.00036 2.08163 A8 2.06338 0.00028 0.00087 -0.00129 -0.00045 2.06294 A9 2.13761 -0.00029 -0.00049 0.00124 0.00078 2.13839 A10 2.08509 0.00014 0.00100 -0.00025 0.00074 2.08584 A11 2.16385 -0.00026 -0.00187 -0.00066 -0.00229 2.16156 A12 2.03373 0.00012 0.00072 0.00093 0.00160 2.03534 A13 2.10864 0.00003 -0.00065 0.00037 -0.00027 2.10837 A14 2.08900 -0.00003 0.00039 -0.00045 -0.00007 2.08893 A15 2.08554 0.00001 0.00026 0.00008 0.00034 2.08588 A16 2.08983 -0.00001 -0.00004 0.00004 0.00000 2.08983 A17 2.09660 -0.00002 0.00004 -0.00032 -0.00027 2.09633 A18 2.09675 0.00003 0.00000 0.00028 0.00027 2.09702 A19 1.94301 0.00014 0.00069 -0.00145 -0.00072 1.94229 A20 1.97105 -0.00008 0.00006 0.00273 0.00269 1.97374 A21 1.91512 -0.00008 -0.00081 -0.00092 -0.00174 1.91339 A22 1.90046 0.00000 0.00042 -0.00038 0.00004 1.90050 A23 1.85517 -0.00011 -0.00055 -0.00062 -0.00118 1.85399 A24 1.87419 0.00011 0.00015 0.00052 0.00072 1.87492 A25 1.94643 0.00003 0.00330 0.00006 0.00325 1.94968 A26 2.01313 0.00035 -0.00455 -0.00091 -0.00522 2.00792 A27 1.92741 -0.00006 -0.00180 0.00075 -0.00105 1.92636 A28 1.78456 -0.00016 0.00026 -0.00095 -0.00073 1.78383 A29 1.91230 -0.00009 -0.00042 -0.00123 -0.00164 1.91066 A30 1.87316 -0.00008 0.00347 0.00217 0.00554 1.87869 A31 2.06601 0.00040 -0.00672 -0.00136 -0.00790 2.05811 A32 1.69286 -0.00025 -0.00624 0.00125 -0.00491 1.68795 A33 1.88488 -0.00020 -0.00044 -0.00032 -0.00083 1.88405 A34 1.91455 0.00042 0.00125 -0.00013 0.00110 1.91565 D1 0.00074 -0.00001 -0.00012 -0.00033 -0.00045 0.00029 D2 -3.13669 -0.00007 -0.00057 -0.00059 -0.00117 -3.13786 D3 3.14077 -0.00001 -0.00027 -0.00075 -0.00102 3.13975 D4 0.00334 -0.00006 -0.00073 -0.00101 -0.00174 0.00160 D5 0.00652 -0.00001 0.00030 -0.00142 -0.00112 0.00539 D6 -3.13826 -0.00002 0.00047 -0.00164 -0.00117 -3.13943 D7 -3.13352 -0.00001 0.00045 -0.00100 -0.00055 -3.13407 D8 0.00489 -0.00002 0.00063 -0.00122 -0.00059 0.00429 D9 -0.00821 0.00003 -0.00033 0.00252 0.00220 -0.00601 D10 3.11272 -0.00005 -0.00046 0.00128 0.00081 3.11353 D11 3.12922 0.00008 0.00012 0.00278 0.00291 3.13213 D12 -0.03304 0.00001 -0.00001 0.00154 0.00152 -0.03151 D13 0.00838 -0.00002 0.00059 -0.00294 -0.00235 0.00603 D14 -3.09786 -0.00013 -0.00040 -0.00373 -0.00419 -3.10206 D15 -3.11163 0.00005 0.00073 -0.00162 -0.00088 -3.11251 D16 0.06531 -0.00006 -0.00026 -0.00241 -0.00272 0.06259 D17 0.53348 0.00003 0.00588 0.01310 0.01898 0.55246 D18 2.67771 0.00009 0.00699 0.01352 0.02048 2.69818 D19 -1.51528 0.00013 0.00666 0.01532 0.02196 -1.49332 D20 -2.62948 -0.00004 0.00573 0.01181 0.01753 -2.61195 D21 -0.48525 0.00002 0.00685 0.01223 0.01902 -0.46622 D22 1.60495 0.00006 0.00652 0.01403 0.02050 1.62546 D23 -0.00122 0.00000 -0.00042 0.00123 0.00080 -0.00041 D24 -3.13899 -0.00002 -0.00225 0.00262 0.00037 -3.13862 D25 3.10762 0.00009 0.00052 0.00193 0.00244 3.11005 D26 -0.03016 0.00008 -0.00130 0.00332 0.00201 -0.02815 D27 -2.19094 0.00012 -0.01803 -0.00828 -0.02629 -2.21723 D28 -0.16554 0.00017 -0.01834 -0.01007 -0.02840 -0.19394 D29 1.96157 0.00027 -0.01850 -0.00728 -0.02570 1.93587 D30 0.98505 0.00002 -0.01902 -0.00903 -0.02807 0.95698 D31 3.01045 0.00006 -0.01934 -0.01082 -0.03018 2.98027 D32 -1.14563 0.00016 -0.01949 -0.00802 -0.02748 -1.17311 D33 -0.00629 0.00002 -0.00003 0.00097 0.00095 -0.00534 D34 3.13849 0.00003 -0.00020 0.00119 0.00099 3.13948 D35 3.13149 0.00003 0.00180 -0.00042 0.00138 3.13287 D36 -0.00691 0.00004 0.00162 -0.00020 0.00142 -0.00549 D37 0.85676 0.00001 0.00200 -0.00965 -0.00766 0.84911 D38 -1.12213 -0.00028 0.00328 -0.00993 -0.00664 -1.12877 D39 3.02450 0.00015 0.00326 -0.00989 -0.00667 3.01784 D40 1.04561 -0.00015 0.00454 -0.01017 -0.00565 1.03996 D41 -1.25683 0.00008 0.00291 -0.01054 -0.00765 -1.26448 D42 3.04747 -0.00021 0.00418 -0.01082 -0.00664 3.04083 D43 0.76469 0.00030 0.03000 0.01099 0.04117 0.80586 D44 2.88023 0.00042 0.03183 0.00992 0.04186 2.92209 D45 -1.39132 0.00021 0.03282 0.00896 0.04185 -1.34947 D46 -1.04457 -0.00024 -0.02131 -0.00134 -0.02259 -1.06716 D47 0.91010 -0.00045 -0.02420 -0.00119 -0.02533 0.88477 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.054743 0.001800 NO RMS Displacement 0.014359 0.001200 NO Predicted change in Energy=-2.499174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876703 -1.029760 0.165536 2 6 0 -1.616270 -1.397108 0.632458 3 6 0 -0.530608 -0.503212 0.555373 4 6 0 -0.727134 0.769172 -0.006736 5 6 0 -2.003229 1.130078 -0.474934 6 6 0 -3.073000 0.241045 -0.388129 7 1 0 0.918115 -2.035792 0.998013 8 1 0 -3.707559 -1.730542 0.229212 9 1 0 -1.468620 -2.387994 1.058880 10 6 0 0.782861 -0.941921 1.104804 11 6 0 0.369251 1.785708 -0.185089 12 1 0 -2.158294 2.115377 -0.914063 13 1 0 -4.056490 0.532078 -0.751952 14 1 0 0.098528 2.765297 0.264121 15 8 0 1.593427 1.476844 0.479935 16 16 0 2.199430 -0.094125 0.333014 17 8 0 2.240626 -0.478410 -1.078100 18 1 0 0.597615 1.923386 -1.264614 19 1 0 0.821314 -0.729458 2.193720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393432 0.000000 3 C 2.435855 1.408422 0.000000 4 C 2.808288 2.427323 1.404831 0.000000 5 C 2.416208 2.786166 2.428534 1.406371 0.000000 6 C 1.400008 2.418100 2.812093 2.434638 1.393673 7 H 4.013199 2.639063 2.154885 3.403555 4.552642 8 H 1.088793 2.155755 3.421365 3.897072 3.403485 9 H 2.150712 1.088803 2.164668 3.413654 3.874948 10 C 3.779199 2.487194 1.489812 2.538394 3.814583 11 C 4.311151 3.839401 2.568499 1.505728 2.478412 12 H 3.401990 3.875960 3.415496 2.164193 1.089814 13 H 2.161716 3.404853 3.900354 3.419966 2.156438 14 H 4.823296 4.516837 3.341226 2.177062 2.763608 15 O 5.134587 4.311035 2.904796 2.474400 3.737373 16 S 5.164358 4.043142 2.769460 3.070096 4.451269 17 O 5.295062 4.318062 3.216923 3.392916 4.578356 18 H 4.778838 4.418806 3.236297 2.160886 2.831487 19 H 4.228362 2.970708 2.136132 3.079868 4.307856 6 7 8 9 10 6 C 0.000000 7 H 4.799414 0.000000 8 H 2.161234 4.699053 0.000000 9 H 3.402898 2.413350 2.476579 0.000000 10 C 4.300688 1.107362 4.642462 2.676266 0.000000 11 C 3.778400 4.037926 5.399634 4.727052 3.045466 12 H 2.150910 5.509313 4.300976 4.964726 4.698222 13 H 1.088265 5.865409 2.490759 4.301511 5.388834 14 H 4.105590 4.925523 5.890678 5.444631 3.862451 15 O 4.904720 3.614286 6.200859 4.964704 2.626387 16 S 5.332064 2.419517 6.130348 4.386720 1.822386 17 O 5.406320 2.912855 6.217541 4.687399 2.665520 18 H 4.131817 4.571355 5.840996 5.315632 3.722693 19 H 4.772159 1.773582 5.037078 3.046704 1.110115 11 12 13 14 15 11 C 0.000000 12 H 2.651145 0.000000 13 H 4.634664 2.477148 0.000000 14 H 1.111160 2.627501 4.825334 0.000000 15 O 1.426976 4.052946 5.859325 1.985299 0.000000 16 S 2.674277 5.042505 6.380111 3.548920 1.690198 17 O 3.070137 5.109319 6.386010 4.112393 2.582510 18 H 1.111971 2.784741 4.884593 1.815196 2.057788 19 H 3.491297 5.160375 5.836217 4.056980 2.898446 16 17 18 19 16 S 0.000000 17 O 1.463084 0.000000 18 H 3.031266 2.915972 0.000000 19 H 2.401058 3.575231 4.364367 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 2.945585 -0.862625 0.138995 2 6 0 1.708496 -1.443317 -0.133149 3 6 0 0.553366 -0.648723 -0.267110 4 6 0 0.656544 0.744148 -0.116063 5 6 0 1.909813 1.320231 0.158389 6 6 0 3.048436 0.526210 0.282462 7 1 0 -0.771598 -2.344932 -0.162811 8 1 0 3.830894 -1.488002 0.241966 9 1 0 1.633834 -2.524264 -0.240248 10 6 0 -0.732764 -1.325792 -0.594201 11 6 0 -0.516889 1.684868 -0.189004 12 1 0 1.992688 2.400189 0.278878 13 1 0 4.013322 0.983348 0.493030 14 1 0 -0.342881 2.503060 -0.920413 15 8 0 -1.728307 1.103439 -0.669281 16 16 0 -2.194366 -0.392148 -0.034634 17 8 0 -2.163758 -0.340326 1.427212 18 1 0 -0.726205 2.120999 0.812223 19 1 0 -0.819203 -1.450926 -1.693849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304502 0.7424625 0.6208009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3416529116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002864 0.000619 -0.000085 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) = -0.779876082365E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009934 0.000024249 -0.000034976 2 6 0.000018605 -0.000023847 0.000041853 3 6 -0.000050382 0.000104929 0.000087804 4 6 -0.000066522 0.000271043 -0.000244708 5 6 0.000025719 -0.000127229 -0.000041365 6 6 0.000020214 0.000012005 0.000071781 7 1 -0.000013141 0.000003382 -0.000034262 8 1 -0.000002870 0.000010262 0.000005322 9 1 -0.000022483 0.000030369 0.000061519 10 6 0.000026992 -0.000228092 0.000126330 11 6 -0.000175282 -0.000067220 0.000134640 12 1 0.000001940 -0.000011087 0.000007422 13 1 0.000004061 -0.000015863 -0.000028864 14 1 0.000046703 0.000032135 -0.000063512 15 8 0.000201267 -0.000738443 0.000051391 16 16 -0.000027503 0.001090819 0.000259012 17 8 0.000012062 -0.000322865 -0.000273614 18 1 0.000008863 0.000091223 0.000009090 19 1 0.000001691 -0.000135771 -0.000134862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090819 RMS 0.000205013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579829 RMS 0.000093499 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.19D-05 DEPred=-2.50D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.3859D-01 3.5337D-01 Trust test= 1.28D+00 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00435 0.01229 0.01613 0.01755 Eigenvalues --- 0.01999 0.02097 0.02119 0.02120 0.02129 Eigenvalues --- 0.02502 0.04361 0.05759 0.06265 0.06652 Eigenvalues --- 0.07074 0.10145 0.10986 0.11999 0.12291 Eigenvalues --- 0.14634 0.15996 0.16002 0.16003 0.16020 Eigenvalues --- 0.19485 0.21267 0.22002 0.22480 0.22770 Eigenvalues --- 0.23972 0.24670 0.31882 0.32198 0.32629 Eigenvalues --- 0.33013 0.33200 0.34118 0.34864 0.34934 Eigenvalues --- 0.34999 0.35046 0.37319 0.40497 0.41705 Eigenvalues --- 0.43791 0.45783 0.45847 0.46453 0.57036 Eigenvalues --- 0.91524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.65322726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56082 -0.24464 -0.34513 -0.08835 0.11730 Iteration 1 RMS(Cart)= 0.01223466 RMS(Int)= 0.00010659 Iteration 2 RMS(Cart)= 0.00010190 RMS(Int)= 0.00006764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00000 0.00043 -0.00027 0.00013 2.63334 R2 2.64563 -0.00004 0.00031 -0.00044 -0.00016 2.64547 R3 2.05752 0.00000 0.00005 -0.00007 -0.00002 2.05750 R4 2.66153 0.00000 0.00009 -0.00020 -0.00010 2.66143 R5 2.05754 -0.00001 0.00001 -0.00006 -0.00004 2.05750 R6 2.65475 0.00012 0.00047 -0.00004 0.00048 2.65523 R7 2.81534 0.00013 0.00158 -0.00002 0.00149 2.81683 R8 2.65766 -0.00006 -0.00004 -0.00039 -0.00041 2.65724 R9 2.84541 -0.00009 -0.00080 -0.00035 -0.00106 2.84435 R10 2.63366 -0.00002 0.00028 -0.00030 -0.00003 2.63363 R11 2.05945 -0.00001 -0.00004 -0.00003 -0.00007 2.05938 R12 2.05652 0.00000 0.00004 -0.00004 0.00000 2.05652 R13 2.09261 0.00000 0.00043 0.00014 0.00056 2.09318 R14 3.44381 0.00015 -0.00011 0.00012 -0.00008 3.44373 R15 2.09781 -0.00016 -0.00043 -0.00019 -0.00062 2.09720 R16 2.09979 -0.00001 -0.00039 0.00021 -0.00019 2.09960 R17 2.69659 0.00013 -0.00131 0.00036 -0.00089 2.69571 R18 2.10132 0.00000 -0.00016 0.00017 0.00001 2.10133 R19 3.19401 -0.00058 -0.00104 -0.00100 -0.00205 3.19196 R20 2.76483 0.00035 0.00039 0.00040 0.00079 2.76562 A1 2.09283 0.00000 0.00002 -0.00004 -0.00003 2.09280 A2 2.09553 0.00000 0.00004 -0.00002 0.00002 2.09556 A3 2.09482 -0.00001 -0.00006 0.00006 0.00001 2.09482 A4 2.10785 -0.00002 -0.00002 0.00018 0.00019 2.10803 A5 2.08727 0.00000 0.00003 -0.00020 -0.00019 2.08709 A6 2.08806 0.00001 -0.00001 0.00003 0.00000 2.08806 A7 2.08163 0.00000 -0.00015 -0.00020 -0.00034 2.08129 A8 2.06294 -0.00005 -0.00028 -0.00139 -0.00177 2.06116 A9 2.13839 0.00005 0.00041 0.00162 0.00213 2.14053 A10 2.08584 -0.00003 0.00026 -0.00007 0.00013 2.08596 A11 2.16156 -0.00012 -0.00150 -0.00009 -0.00133 2.16023 A12 2.03534 0.00016 0.00136 0.00015 0.00131 2.03665 A13 2.10837 0.00002 -0.00013 0.00020 0.00011 2.10848 A14 2.08893 -0.00001 0.00005 -0.00006 -0.00004 2.08890 A15 2.08588 -0.00001 0.00009 -0.00014 -0.00007 2.08581 A16 2.08983 0.00002 0.00002 -0.00006 -0.00004 2.08979 A17 2.09633 -0.00002 -0.00009 0.00010 0.00001 2.09633 A18 2.09702 -0.00001 0.00007 -0.00003 0.00004 2.09706 A19 1.94229 0.00005 -0.00092 -0.00103 -0.00194 1.94035 A20 1.97374 -0.00005 0.00254 0.00156 0.00413 1.97787 A21 1.91339 -0.00002 -0.00113 0.00042 -0.00075 1.91264 A22 1.90050 0.00004 -0.00070 -0.00060 -0.00132 1.89918 A23 1.85399 -0.00003 -0.00098 -0.00011 -0.00109 1.85290 A24 1.87492 0.00001 0.00104 -0.00032 0.00073 1.87565 A25 1.94968 0.00004 0.00081 0.00035 0.00104 1.95072 A26 2.00792 0.00001 -0.00019 -0.00133 -0.00114 2.00678 A27 1.92636 0.00006 -0.00042 0.00079 0.00032 1.92668 A28 1.78383 0.00003 -0.00014 0.00029 0.00006 1.78389 A29 1.91066 -0.00008 -0.00112 -0.00050 -0.00160 1.90906 A30 1.87869 -0.00007 0.00102 0.00035 0.00123 1.87992 A31 2.05811 0.00017 -0.00135 0.00022 -0.00092 2.05719 A32 1.68795 -0.00001 0.00026 0.00143 0.00179 1.68974 A33 1.88405 -0.00017 -0.00023 -0.00120 -0.00142 1.88264 A34 1.91565 0.00016 -0.00127 0.00101 -0.00030 1.91535 D1 0.00029 0.00000 0.00071 -0.00010 0.00061 0.00089 D2 -3.13786 -0.00003 -0.00007 -0.00025 -0.00033 -3.13819 D3 3.13975 0.00000 -0.00001 0.00029 0.00028 3.14003 D4 0.00160 -0.00002 -0.00079 0.00014 -0.00065 0.00095 D5 0.00539 -0.00001 -0.00109 -0.00056 -0.00165 0.00374 D6 -3.13943 -0.00001 -0.00073 -0.00071 -0.00143 -3.14086 D7 -3.13407 -0.00001 -0.00037 -0.00095 -0.00133 -3.13540 D8 0.00429 -0.00002 -0.00001 -0.00110 -0.00111 0.00318 D9 -0.00601 0.00002 0.00073 0.00141 0.00214 -0.00387 D10 3.11353 0.00000 0.00003 0.00305 0.00306 3.11659 D11 3.13213 0.00005 0.00152 0.00156 0.00308 3.13521 D12 -0.03151 0.00003 0.00082 0.00319 0.00400 -0.02752 D13 0.00603 -0.00003 -0.00177 -0.00205 -0.00382 0.00221 D14 -3.10206 -0.00004 -0.00677 -0.00160 -0.00838 -3.11044 D15 -3.11251 -0.00001 -0.00102 -0.00372 -0.00473 -3.11724 D16 0.06259 -0.00003 -0.00602 -0.00327 -0.00929 0.05330 D17 0.55246 0.00003 0.01287 0.00909 0.02195 0.57440 D18 2.69818 0.00009 0.01314 0.00867 0.02179 2.71997 D19 -1.49332 0.00005 0.01534 0.00958 0.02491 -1.46841 D20 -2.61195 0.00001 0.01214 0.01075 0.02287 -2.58908 D21 -0.46622 0.00007 0.01241 0.01034 0.02270 -0.44352 D22 1.62546 0.00003 0.01460 0.01125 0.02583 1.65129 D23 -0.00041 0.00001 0.00141 0.00141 0.00282 0.00241 D24 -3.13862 0.00001 -0.00007 0.00105 0.00097 -3.13764 D25 3.11005 0.00003 0.00600 0.00100 0.00702 3.11707 D26 -0.02815 0.00002 0.00452 0.00064 0.00517 -0.02298 D27 -2.21723 0.00003 -0.00555 -0.00491 -0.01047 -2.22770 D28 -0.19394 0.00010 -0.00526 -0.00517 -0.01041 -0.20435 D29 1.93587 0.00006 -0.00438 -0.00506 -0.00937 1.92650 D30 0.95698 0.00002 -0.01039 -0.00447 -0.01490 0.94208 D31 2.98027 0.00009 -0.01011 -0.00474 -0.01484 2.96543 D32 -1.17311 0.00005 -0.00923 -0.00463 -0.01379 -1.18690 D33 -0.00534 0.00000 0.00003 -0.00010 -0.00007 -0.00541 D34 3.13948 0.00001 -0.00034 0.00005 -0.00028 3.13920 D35 3.13287 0.00001 0.00151 0.00026 0.00178 3.13464 D36 -0.00549 0.00002 0.00114 0.00041 0.00156 -0.00394 D37 0.84911 -0.00006 -0.00825 -0.00865 -0.01691 0.83219 D38 -1.12877 -0.00017 -0.00690 -0.01001 -0.01693 -1.14569 D39 3.01784 0.00000 -0.00816 -0.00933 -0.01751 3.00033 D40 1.03996 -0.00011 -0.00682 -0.01069 -0.01752 1.02244 D41 -1.26448 -0.00001 -0.00911 -0.00993 -0.01907 -1.28355 D42 3.04083 -0.00012 -0.00777 -0.01129 -0.01908 3.02175 D43 0.80586 0.00003 0.00842 0.00592 0.01444 0.82030 D44 2.92209 0.00010 0.00923 0.00583 0.01515 2.93724 D45 -1.34947 0.00000 0.00831 0.00553 0.01386 -1.33561 D46 -1.06716 -0.00002 -0.00124 0.00044 -0.00089 -1.06805 D47 0.88477 -0.00017 -0.00174 0.00002 -0.00174 0.88303 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.053259 0.001800 NO RMS Displacement 0.012233 0.001200 NO Predicted change in Energy=-8.437126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880010 -1.026418 0.173255 2 6 0 -1.618648 -1.394421 0.637356 3 6 0 -0.531261 -0.503402 0.552633 4 6 0 -0.727930 0.768067 -0.012125 5 6 0 -2.004253 1.128772 -0.479199 6 6 0 -3.075358 0.242029 -0.385911 7 1 0 0.921649 -2.038505 0.969830 8 1 0 -3.712184 -1.725023 0.243169 9 1 0 -1.471988 -2.383447 1.068358 10 6 0 0.783708 -0.946827 1.096810 11 6 0 0.368553 1.784039 -0.188332 12 1 0 -2.159022 2.112845 -0.921086 13 1 0 -4.059194 0.533103 -0.748765 14 1 0 0.093098 2.767595 0.248929 15 8 0 1.585225 1.481457 0.492165 16 16 0 2.202884 -0.083952 0.346926 17 8 0 2.263295 -0.462469 -1.065489 18 1 0 0.607214 1.913428 -1.266659 19 1 0 0.817481 -0.756208 2.189584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393503 0.000000 3 C 2.435999 1.408368 0.000000 4 C 2.808200 2.427253 1.405085 0.000000 5 C 2.416089 2.786017 2.428657 1.406153 0.000000 6 C 1.399923 2.418067 2.812287 2.434512 1.393658 7 H 4.013909 2.641683 2.154424 3.400322 4.548871 8 H 1.088784 2.155824 3.421461 3.896979 3.403379 9 H 2.150642 1.088781 2.164603 3.413664 3.874780 10 C 3.779168 2.486514 1.490603 2.540796 3.816364 11 C 4.310751 3.838403 2.567311 1.505166 2.478747 12 H 3.401820 3.875779 3.415582 2.163946 1.089779 13 H 2.161644 3.404842 3.900550 3.419820 2.156449 14 H 4.820750 4.517004 3.343873 2.177234 2.759491 15 O 5.131223 4.307732 2.902212 2.472634 3.735276 16 S 5.172448 4.050406 2.773771 3.073195 4.455691 17 O 5.320348 4.340241 3.229479 3.401649 4.592140 18 H 4.782967 4.418325 3.232184 2.160629 2.838228 19 H 4.220193 2.958285 2.136030 3.091800 4.317144 6 7 8 9 10 6 C 0.000000 7 H 4.797388 0.000000 8 H 2.161153 4.700927 0.000000 9 H 3.402766 2.420370 2.476477 0.000000 10 C 4.301654 1.107661 4.641911 2.674481 0.000000 11 C 3.778539 4.032257 5.399271 4.725971 3.046567 12 H 2.150823 5.504525 4.300818 4.964528 4.700335 13 H 1.088265 5.863066 2.490679 4.301376 5.389809 14 H 4.101295 4.929988 5.887599 5.445566 3.872050 15 O 4.901860 3.613672 6.197261 4.961454 2.627658 16 S 5.338835 2.418646 6.139374 4.394636 1.822345 17 O 5.427648 2.902830 6.246037 4.711241 2.664454 18 H 4.138916 4.551760 5.845948 5.313992 3.714592 19 H 4.773243 1.772832 5.024440 3.024355 1.109789 11 12 13 14 15 11 C 0.000000 12 H 2.652108 0.000000 13 H 4.635070 2.477082 0.000000 14 H 1.111060 2.621007 4.819738 0.000000 15 O 1.426507 4.051581 5.856513 1.984882 0.000000 16 S 2.672202 5.045790 6.387090 3.548537 1.689112 17 O 3.066961 5.119568 6.408225 4.107403 2.581649 18 H 1.111975 2.794861 4.893759 1.814090 2.058292 19 H 3.508401 5.173713 5.837652 4.087549 2.911667 16 17 18 19 16 S 0.000000 17 O 1.463503 0.000000 18 H 3.023135 2.903095 0.000000 19 H 2.401387 3.573816 4.372274 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 2.950606 -0.861040 0.134638 2 6 0 1.712785 -1.443287 -0.131139 3 6 0 0.555748 -0.650445 -0.258292 4 6 0 0.658516 0.742943 -0.109393 5 6 0 1.911949 1.320245 0.160600 6 6 0 3.052160 0.527693 0.279179 7 1 0 -0.771252 -2.342151 -0.121382 8 1 0 3.837375 -1.485216 0.232090 9 1 0 1.639377 -2.524183 -0.239386 10 6 0 -0.731268 -1.332458 -0.575070 11 6 0 -0.515702 1.681479 -0.186111 12 1 0 1.994168 2.400309 0.280268 13 1 0 4.017312 0.985934 0.486101 14 1 0 -0.338337 2.504964 -0.910590 15 8 0 -1.720811 1.099492 -0.680000 16 16 0 -2.197333 -0.390258 -0.042291 17 8 0 -2.184675 -0.328895 1.419870 18 1 0 -0.733722 2.111944 0.815715 19 1 0 -0.812462 -1.483036 -1.671594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1374249 0.7403946 0.6190630 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2748026778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001682 0.000822 0.000168 Ang= 0.22 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) = -0.779989516658E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022566 -0.000005438 -0.000054815 2 6 -0.000034180 -0.000029432 0.000051030 3 6 0.000316732 0.000112621 0.000009085 4 6 -0.000033305 -0.000155621 0.000254171 5 6 -0.000032852 -0.000001411 0.000033321 6 6 -0.000022546 -0.000051962 -0.000003422 7 1 -0.000034462 0.000032476 -0.000086508 8 1 -0.000002556 0.000004058 0.000015532 9 1 -0.000014041 -0.000003593 0.000025112 10 6 -0.000369535 -0.000231717 -0.000003650 11 6 -0.000215375 0.000244866 -0.000355242 12 1 0.000006886 0.000008484 -0.000032593 13 1 0.000001080 -0.000006960 -0.000023548 14 1 -0.000011706 0.000058405 0.000035239 15 8 0.000374314 -0.000440290 0.000218202 16 16 -0.000054918 0.000642692 0.000082833 17 8 0.000001632 -0.000229233 -0.000071011 18 1 0.000043358 0.000070671 -0.000068309 19 1 0.000058909 -0.000018614 -0.000025428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642692 RMS 0.000164099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374608 RMS 0.000078600 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.13D-05 DEPred=-8.44D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 5.9430D-01 2.5385D-01 Trust test= 1.34D+00 RLast= 8.46D-02 DXMaxT set to 3.53D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00340 0.01357 0.01613 0.01748 Eigenvalues --- 0.01987 0.02089 0.02118 0.02122 0.02134 Eigenvalues --- 0.02577 0.04402 0.05753 0.06133 0.06763 Eigenvalues --- 0.07123 0.10241 0.11009 0.12005 0.12256 Eigenvalues --- 0.14407 0.15996 0.16002 0.16004 0.16022 Eigenvalues --- 0.19543 0.21730 0.22002 0.22565 0.22809 Eigenvalues --- 0.24253 0.24646 0.32029 0.32313 0.32693 Eigenvalues --- 0.32970 0.33202 0.34344 0.34874 0.34933 Eigenvalues --- 0.34999 0.35050 0.37836 0.41576 0.41794 Eigenvalues --- 0.44553 0.45845 0.46377 0.48264 0.60127 Eigenvalues --- 0.91220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.32611198D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61888 -0.70049 0.04589 0.14449 -0.10876 Iteration 1 RMS(Cart)= 0.01301417 RMS(Int)= 0.00011603 Iteration 2 RMS(Cart)= 0.00012308 RMS(Int)= 0.00006194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00002 -0.00007 0.00033 0.00027 2.63361 R2 2.64547 -0.00003 -0.00019 0.00024 0.00008 2.64555 R3 2.05750 0.00000 -0.00004 0.00009 0.00005 2.05755 R4 2.66143 0.00006 -0.00020 0.00063 0.00041 2.66184 R5 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05757 R6 2.65523 -0.00002 0.00018 -0.00003 0.00009 2.65532 R7 2.81683 -0.00028 0.00076 -0.00027 0.00049 2.81732 R8 2.65724 0.00005 -0.00029 0.00035 0.00004 2.65729 R9 2.84435 0.00020 -0.00054 0.00039 -0.00017 2.84419 R10 2.63363 0.00004 -0.00014 0.00038 0.00026 2.63389 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05652 0.00001 -0.00002 0.00008 0.00006 2.05658 R13 2.09318 -0.00003 0.00040 0.00013 0.00053 2.09371 R14 3.44373 0.00012 -0.00029 0.00021 -0.00006 3.44367 R15 2.09720 -0.00003 -0.00025 0.00006 -0.00018 2.09701 R16 2.09960 0.00007 -0.00012 0.00008 -0.00004 2.09956 R17 2.69571 0.00037 -0.00056 0.00054 -0.00001 2.69570 R18 2.10133 0.00008 -0.00004 0.00017 0.00013 2.10146 R19 3.19196 -0.00026 -0.00058 -0.00039 -0.00094 3.19102 R20 2.76562 0.00013 0.00049 0.00019 0.00069 2.76630 A1 2.09280 0.00000 0.00000 -0.00010 -0.00008 2.09272 A2 2.09556 0.00000 -0.00003 0.00003 -0.00001 2.09555 A3 2.09482 0.00000 0.00003 0.00007 0.00009 2.09491 A4 2.10803 0.00001 0.00014 0.00019 0.00029 2.10832 A5 2.08709 -0.00002 -0.00012 -0.00021 -0.00031 2.08677 A6 2.08806 0.00001 -0.00002 0.00002 0.00002 2.08809 A7 2.08129 0.00002 -0.00024 -0.00016 -0.00037 2.08092 A8 2.06116 -0.00012 -0.00129 -0.00090 -0.00203 2.05913 A9 2.14053 0.00011 0.00154 0.00106 0.00241 2.14294 A10 2.08596 -0.00005 0.00009 0.00001 0.00014 2.08611 A11 2.16023 0.00005 -0.00071 0.00015 -0.00077 2.15946 A12 2.03665 -0.00001 0.00067 -0.00020 0.00064 2.03729 A13 2.10848 0.00002 0.00006 0.00018 0.00019 2.10867 A14 2.08890 -0.00002 0.00000 -0.00013 -0.00010 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00006 -0.00009 2.08572 A16 2.08979 0.00000 -0.00005 -0.00012 -0.00016 2.08962 A17 2.09633 0.00000 0.00005 0.00009 0.00013 2.09646 A18 2.09706 0.00000 0.00001 0.00003 0.00003 2.09710 A19 1.94035 0.00000 -0.00136 -0.00086 -0.00215 1.93819 A20 1.97787 -0.00005 0.00303 0.00105 0.00388 1.98175 A21 1.91264 0.00003 -0.00064 0.00056 -0.00004 1.91261 A22 1.89918 0.00004 -0.00094 -0.00066 -0.00150 1.89767 A23 1.85290 0.00002 -0.00058 0.00031 -0.00030 1.85260 A24 1.87565 -0.00004 0.00031 -0.00043 -0.00009 1.87557 A25 1.95072 0.00004 0.00074 0.00015 0.00095 1.95168 A26 2.00678 -0.00020 -0.00098 -0.00153 -0.00276 2.00402 A27 1.92668 0.00010 0.00005 0.00077 0.00087 1.92755 A28 1.78389 0.00007 0.00000 -0.00031 -0.00023 1.78366 A29 1.90906 -0.00004 -0.00079 0.00004 -0.00077 1.90829 A30 1.87992 0.00002 0.00096 0.00086 0.00190 1.88182 A31 2.05719 0.00002 -0.00147 -0.00051 -0.00214 2.05505 A32 1.68974 0.00009 0.00139 0.00133 0.00253 1.69228 A33 1.88264 -0.00017 -0.00072 -0.00104 -0.00178 1.88086 A34 1.91535 0.00012 -0.00100 0.00050 -0.00046 1.91489 D1 0.00089 -0.00002 0.00035 -0.00073 -0.00039 0.00051 D2 -3.13819 -0.00001 -0.00021 -0.00008 -0.00030 -3.13848 D3 3.14003 -0.00001 0.00021 -0.00062 -0.00041 3.13962 D4 0.00095 0.00000 -0.00035 0.00003 -0.00032 0.00063 D5 0.00374 -0.00001 -0.00079 -0.00060 -0.00140 0.00235 D6 -3.14086 -0.00001 -0.00057 -0.00048 -0.00106 3.14126 D7 -3.13540 -0.00002 -0.00066 -0.00072 -0.00137 -3.13677 D8 0.00318 -0.00002 -0.00043 -0.00060 -0.00103 0.00215 D9 -0.00387 0.00003 0.00097 0.00152 0.00248 -0.00139 D10 3.11659 0.00003 0.00133 0.00148 0.00281 3.11940 D11 3.13521 0.00002 0.00153 0.00087 0.00240 3.13760 D12 -0.02752 0.00002 0.00189 0.00083 0.00272 -0.02480 D13 0.00221 -0.00001 -0.00183 -0.00096 -0.00278 -0.00057 D14 -3.11044 0.00003 -0.00383 0.00051 -0.00330 -3.11374 D15 -3.11724 -0.00001 -0.00217 -0.00090 -0.00307 -3.12031 D16 0.05330 0.00004 -0.00417 0.00057 -0.00358 0.04971 D17 0.57440 0.00004 0.01502 0.00752 0.02257 0.59698 D18 2.71997 0.00005 0.01500 0.00677 0.02181 2.74178 D19 -1.46841 -0.00001 0.01695 0.00731 0.02424 -1.44417 D20 -2.58908 0.00003 0.01536 0.00747 0.02287 -2.56622 D21 -0.44352 0.00005 0.01534 0.00672 0.02211 -0.42141 D22 1.65129 -0.00001 0.01729 0.00726 0.02454 1.67583 D23 0.00241 -0.00001 0.00140 -0.00036 0.00104 0.00345 D24 -3.13764 0.00003 0.00022 0.00102 0.00124 -3.13640 D25 3.11707 -0.00005 0.00324 -0.00173 0.00150 3.11857 D26 -0.02298 -0.00001 0.00205 -0.00035 0.00170 -0.02128 D27 -2.22770 0.00002 -0.01067 -0.00613 -0.01678 -2.24448 D28 -0.20435 0.00001 -0.01080 -0.00745 -0.01824 -0.22259 D29 1.92650 -0.00003 -0.01020 -0.00683 -0.01707 1.90943 D30 0.94208 0.00007 -0.01261 -0.00470 -0.01727 0.92481 D31 2.96543 0.00005 -0.01274 -0.00601 -0.01873 2.94670 D32 -1.18690 0.00002 -0.01214 -0.00539 -0.01756 -1.20446 D33 -0.00541 0.00002 -0.00008 0.00115 0.00107 -0.00434 D34 3.13920 0.00003 -0.00030 0.00103 0.00073 3.13993 D35 3.13464 -0.00002 0.00110 -0.00023 0.00087 3.13551 D36 -0.00394 -0.00001 0.00088 -0.00035 0.00053 -0.00340 D37 0.83219 0.00000 -0.01189 -0.00646 -0.01837 0.81382 D38 -1.14569 -0.00012 -0.01117 -0.00725 -0.01842 -1.16411 D39 3.00033 -0.00001 -0.01221 -0.00733 -0.01957 2.98076 D40 1.02244 -0.00012 -0.01149 -0.00812 -0.01961 1.00283 D41 -1.28355 0.00001 -0.01320 -0.00752 -0.02072 -1.30427 D42 3.02175 -0.00010 -0.01249 -0.00831 -0.02076 3.00099 D43 0.82030 -0.00002 0.01255 0.00643 0.01893 0.83923 D44 2.93724 -0.00003 0.01293 0.00558 0.01847 2.95571 D45 -1.33561 -0.00003 0.01241 0.00583 0.01825 -1.31736 D46 -1.06805 -0.00002 -0.00147 -0.00015 -0.00149 -1.06954 D47 0.88303 -0.00014 -0.00191 -0.00058 -0.00247 0.88056 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.055133 0.001800 NO RMS Displacement 0.013011 0.001200 NO Predicted change in Energy=-4.146914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883123 -1.023645 0.179991 2 6 0 -1.620742 -1.392202 0.641298 3 6 0 -0.531772 -0.503399 0.550250 4 6 0 -0.728992 0.767635 -0.015413 5 6 0 -2.006125 1.128795 -0.479985 6 6 0 -3.078206 0.243481 -0.382359 7 1 0 0.924823 -2.040515 0.940655 8 1 0 -3.716134 -1.720809 0.254581 9 1 0 -1.474610 -2.380158 1.075020 10 6 0 0.783923 -0.951678 1.089380 11 6 0 0.368259 1.782205 -0.194153 12 1 0 -2.160815 2.112159 -0.923589 13 1 0 -4.062455 0.534806 -0.743982 14 1 0 0.088679 2.771496 0.227212 15 8 0 1.576216 1.487342 0.504989 16 16 0 2.205744 -0.073111 0.363179 17 8 0 2.287016 -0.446286 -1.049987 18 1 0 0.618227 1.898182 -1.271516 19 1 0 0.813346 -0.783637 2.185880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393645 0.000000 3 C 2.436514 1.408586 0.000000 4 C 2.808407 2.427218 1.405133 0.000000 5 C 2.416132 2.785898 2.428818 1.406177 0.000000 6 C 1.399965 2.418167 2.812812 2.434788 1.393797 7 H 4.014111 2.643828 2.153326 3.396303 4.544579 8 H 1.088810 2.155968 3.421939 3.897213 3.403522 9 H 2.150608 1.088819 2.164845 3.413736 3.874700 10 C 3.778808 2.485407 1.490862 2.542738 3.817806 11 C 4.310947 3.838094 2.566745 1.505078 2.479182 12 H 3.401894 3.875706 3.415717 2.163942 1.089824 13 H 2.161786 3.405044 3.901105 3.420087 2.156620 14 H 4.820471 4.519953 3.348769 2.177823 2.754414 15 O 5.128000 4.304752 2.899778 2.470380 3.732546 16 S 5.180120 4.057012 2.777434 3.076177 4.460420 17 O 5.345702 4.361854 3.241849 3.411781 4.608345 18 H 4.785750 4.415708 3.226286 2.161234 2.847052 19 H 4.212491 2.946332 2.136157 3.103376 4.325928 6 7 8 9 10 6 C 0.000000 7 H 4.794918 0.000000 8 H 2.161268 4.702275 0.000000 9 H 3.402786 2.427075 2.476346 0.000000 10 C 4.302378 1.107943 4.641008 2.672402 0.000000 11 C 3.779049 4.026256 5.399512 4.725700 3.048664 12 H 2.150928 5.499206 4.301016 4.964497 4.702193 13 H 1.088296 5.860309 2.490956 4.301479 5.390568 14 H 4.097755 4.935949 5.887118 5.449972 3.884421 15 O 4.898797 3.613847 6.193860 4.958834 2.630220 16 S 5.345670 2.417626 6.147792 4.401613 1.822313 17 O 5.450422 2.891330 6.274082 4.733428 2.663006 18 H 4.146354 4.527807 5.849167 5.309463 3.704455 19 H 4.774411 1.772782 5.012424 3.002938 1.109692 11 12 13 14 15 11 C 0.000000 12 H 2.652765 0.000000 13 H 4.635681 2.477203 0.000000 14 H 1.111040 2.611377 4.814344 0.000000 15 O 1.426501 4.049276 5.853363 1.984687 0.000000 16 S 2.670051 5.049556 6.394192 3.548555 1.688617 17 O 3.062720 5.132720 6.432103 4.100981 2.581105 18 H 1.112046 2.808900 4.903659 1.813638 2.059734 19 H 3.527919 5.186528 5.839163 4.123166 2.926552 16 17 18 19 16 S 0.000000 17 O 1.463865 0.000000 18 H 3.013044 2.886254 0.000000 19 H 2.401221 3.571602 4.379934 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 2.955426 -0.859896 0.131162 2 6 0 1.716714 -1.443431 -0.128309 3 6 0 0.557816 -0.651973 -0.249408 4 6 0 0.660543 0.741812 -0.103777 5 6 0 1.914684 1.320404 0.160222 6 6 0 3.056266 0.529012 0.274931 7 1 0 -0.770647 -2.338119 -0.079380 8 1 0 3.843282 -1.483230 0.224286 9 1 0 1.644176 -2.524458 -0.236222 10 6 0 -0.729366 -1.338831 -0.556095 11 6 0 -0.514928 1.678779 -0.178746 12 1 0 1.996436 2.400706 0.278458 13 1 0 4.021773 0.988345 0.477901 14 1 0 -0.334993 2.510830 -0.892696 15 8 0 -1.712905 1.096909 -0.689805 16 16 0 -2.199975 -0.388468 -0.051175 17 8 0 -2.206546 -0.319044 1.411028 18 1 0 -0.741950 2.098183 0.825847 19 1 0 -0.805802 -1.514932 -1.649056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443342 0.7383980 0.6172224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1984157163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001408 0.000847 0.000181 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043969717E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000164955 0.000035758 -0.000030392 2 6 -0.000119655 0.000063051 -0.000038210 3 6 0.000242232 0.000076504 0.000017546 4 6 -0.000069654 -0.000264990 0.000276699 5 6 -0.000088449 -0.000078930 0.000032741 6 6 0.000104638 -0.000028392 0.000024117 7 1 -0.000024250 0.000031447 -0.000078861 8 1 0.000017731 0.000019389 0.000011599 9 1 -0.000002742 0.000014443 -0.000002592 10 6 -0.000423857 -0.000207658 -0.000025046 11 6 -0.000224591 0.000306001 -0.000385257 12 1 0.000007398 -0.000009038 -0.000006148 13 1 0.000026623 -0.000011458 -0.000003150 14 1 -0.000044855 0.000040674 0.000049485 15 8 0.000374061 -0.000286515 0.000147936 16 16 -0.000019217 0.000380477 -0.000009348 17 8 -0.000010194 -0.000123780 0.000048772 18 1 0.000041187 0.000016938 -0.000025604 19 1 0.000048640 0.000026080 -0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423857 RMS 0.000147352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360785 RMS 0.000076996 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.45D-06 DEPred=-4.15D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 5.9430D-01 2.7730D-01 Trust test= 1.31D+00 RLast= 9.24D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00265 0.01482 0.01612 0.01711 Eigenvalues --- 0.01975 0.02078 0.02119 0.02122 0.02132 Eigenvalues --- 0.02516 0.04368 0.05480 0.05989 0.06785 Eigenvalues --- 0.07173 0.10273 0.10988 0.11894 0.12112 Eigenvalues --- 0.14066 0.15989 0.16001 0.16004 0.16023 Eigenvalues --- 0.19546 0.21672 0.22001 0.22499 0.22845 Eigenvalues --- 0.24377 0.24662 0.31768 0.32252 0.32774 Eigenvalues --- 0.32987 0.33205 0.34334 0.34872 0.34932 Eigenvalues --- 0.35001 0.35042 0.37803 0.40793 0.41583 Eigenvalues --- 0.44364 0.45663 0.45856 0.46582 0.63290 Eigenvalues --- 0.91594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09014198D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14457 -1.07067 -0.61259 0.33570 0.20299 Iteration 1 RMS(Cart)= 0.00730545 RMS(Int)= 0.00006343 Iteration 2 RMS(Cart)= 0.00004160 RMS(Int)= 0.00005293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00021 -0.00011 -0.00027 -0.00040 2.63321 R2 2.64555 -0.00013 -0.00025 0.00001 -0.00027 2.64528 R3 2.05755 -0.00003 -0.00001 -0.00003 -0.00004 2.05752 R4 2.66184 -0.00007 0.00009 0.00019 0.00030 2.66214 R5 2.05757 -0.00001 0.00002 0.00000 0.00002 2.05758 R6 2.65532 -0.00011 -0.00017 -0.00017 -0.00030 2.65501 R7 2.81732 -0.00033 -0.00076 0.00011 -0.00066 2.81666 R8 2.65729 -0.00003 -0.00003 0.00003 0.00001 2.65730 R9 2.84419 0.00019 0.00016 -0.00002 0.00017 2.84435 R10 2.63389 -0.00014 0.00000 -0.00030 -0.00031 2.63358 R11 2.05947 -0.00001 0.00011 -0.00006 0.00004 2.05951 R12 2.05658 -0.00003 0.00002 -0.00008 -0.00006 2.05652 R13 2.09371 -0.00002 0.00025 0.00011 0.00035 2.09406 R14 3.44367 0.00012 0.00031 0.00058 0.00087 3.44455 R15 2.09701 0.00000 -0.00009 -0.00006 -0.00015 2.09686 R16 2.09956 0.00007 0.00023 -0.00008 0.00015 2.09971 R17 2.69570 0.00036 0.00094 0.00011 0.00107 2.69677 R18 2.10146 0.00004 0.00011 -0.00022 -0.00010 2.10136 R19 3.19102 -0.00014 -0.00146 -0.00040 -0.00188 3.18915 R20 2.76630 -0.00002 0.00038 -0.00009 0.00029 2.76659 A1 2.09272 0.00002 -0.00008 0.00005 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00008 0.00003 -0.00004 2.09550 A3 2.09491 -0.00001 0.00015 -0.00007 0.00008 2.09500 A4 2.10832 0.00001 0.00028 0.00001 0.00032 2.10864 A5 2.08677 -0.00001 -0.00031 0.00007 -0.00026 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08092 0.00000 -0.00020 -0.00016 -0.00037 2.08054 A8 2.05913 -0.00010 -0.00175 0.00006 -0.00182 2.05732 A9 2.14294 0.00010 0.00198 0.00010 0.00222 2.14516 A10 2.08611 -0.00004 -0.00011 0.00014 -0.00001 2.08610 A11 2.15946 0.00010 0.00012 0.00023 0.00053 2.15999 A12 2.03729 -0.00007 -0.00003 -0.00037 -0.00053 2.03676 A13 2.10867 0.00000 0.00028 -0.00007 0.00025 2.10892 A14 2.08879 -0.00001 -0.00009 -0.00004 -0.00015 2.08865 A15 2.08572 0.00000 -0.00020 0.00011 -0.00011 2.08561 A16 2.08962 0.00001 -0.00017 0.00003 -0.00014 2.08948 A17 2.09646 0.00000 0.00022 -0.00006 0.00015 2.09662 A18 2.09710 0.00000 -0.00005 0.00003 -0.00001 2.09709 A19 1.93819 0.00000 -0.00165 0.00006 -0.00163 1.93656 A20 1.98175 -0.00004 0.00166 0.00013 0.00192 1.98366 A21 1.91261 0.00003 0.00114 -0.00010 0.00103 1.91363 A22 1.89767 0.00002 -0.00110 -0.00029 -0.00144 1.89623 A23 1.85260 0.00003 0.00029 0.00024 0.00055 1.85314 A24 1.87557 -0.00004 -0.00041 -0.00003 -0.00047 1.87510 A25 1.95168 0.00003 0.00004 -0.00004 -0.00005 1.95162 A26 2.00402 -0.00020 -0.00160 -0.00026 -0.00164 2.00238 A27 1.92755 0.00007 0.00158 -0.00021 0.00132 1.92887 A28 1.78366 0.00009 0.00005 -0.00002 -0.00006 1.78361 A29 1.90829 0.00000 -0.00024 0.00042 0.00019 1.90848 A30 1.88182 0.00003 0.00007 0.00017 0.00018 1.88200 A31 2.05505 -0.00002 0.00127 -0.00005 0.00143 2.05648 A32 1.69228 0.00009 0.00306 0.00043 0.00363 1.69591 A33 1.88086 -0.00014 -0.00204 -0.00054 -0.00255 1.87830 A34 1.91489 0.00007 0.00136 0.00010 0.00145 1.91634 D1 0.00051 -0.00001 -0.00046 -0.00016 -0.00062 -0.00011 D2 -3.13848 0.00000 -0.00004 -0.00021 -0.00024 -3.13873 D3 3.13962 0.00000 -0.00013 -0.00012 -0.00025 3.13937 D4 0.00063 0.00001 0.00028 -0.00016 0.00012 0.00075 D5 0.00235 0.00000 -0.00122 0.00045 -0.00077 0.00158 D6 3.14126 0.00000 -0.00102 0.00012 -0.00091 3.14036 D7 -3.13677 -0.00001 -0.00154 0.00041 -0.00113 -3.13790 D8 0.00215 -0.00001 -0.00135 0.00007 -0.00127 0.00088 D9 -0.00139 0.00001 0.00237 -0.00048 0.00190 0.00051 D10 3.11940 0.00002 0.00394 -0.00040 0.00355 3.12295 D11 3.13760 0.00000 0.00195 -0.00043 0.00152 3.13913 D12 -0.02480 0.00001 0.00353 -0.00035 0.00318 -0.02162 D13 -0.00057 0.00000 -0.00259 0.00082 -0.00178 -0.00235 D14 -3.11374 0.00005 -0.00185 0.00068 -0.00119 -3.11492 D15 -3.12031 0.00000 -0.00419 0.00073 -0.00348 -3.12378 D16 0.04971 0.00004 -0.00345 0.00059 -0.00288 0.04683 D17 0.59698 0.00003 0.01261 0.00147 0.01406 0.61104 D18 2.74178 0.00002 0.01112 0.00123 0.01232 2.75410 D19 -1.44417 -0.00003 0.01251 0.00121 0.01373 -1.43043 D20 -2.56622 0.00003 0.01421 0.00156 0.01575 -2.55047 D21 -0.42141 0.00003 0.01272 0.00132 0.01401 -0.40740 D22 1.67583 -0.00002 0.01411 0.00129 0.01542 1.69125 D23 0.00345 -0.00001 0.00095 -0.00054 0.00042 0.00387 D24 -3.13640 0.00002 0.00172 -0.00081 0.00092 -3.13548 D25 3.11857 -0.00005 0.00028 -0.00039 -0.00011 3.11846 D26 -0.02128 -0.00003 0.00105 -0.00066 0.00038 -0.02090 D27 -2.24448 0.00001 -0.00359 -0.00162 -0.00524 -2.24972 D28 -0.22259 0.00000 -0.00457 -0.00185 -0.00645 -0.22904 D29 1.90943 -0.00006 -0.00442 -0.00198 -0.00638 1.90305 D30 0.92481 0.00005 -0.00287 -0.00177 -0.00467 0.92014 D31 2.94670 0.00005 -0.00385 -0.00200 -0.00588 2.94082 D32 -1.20446 -0.00001 -0.00370 -0.00213 -0.00581 -1.21027 D33 -0.00434 0.00001 0.00097 -0.00010 0.00087 -0.00348 D34 3.13993 0.00002 0.00077 0.00023 0.00100 3.14093 D35 3.13551 -0.00002 0.00020 0.00016 0.00037 3.13588 D36 -0.00340 -0.00001 0.00001 0.00050 0.00051 -0.00290 D37 0.81382 0.00000 -0.01239 -0.00155 -0.01391 0.79992 D38 -1.16411 -0.00007 -0.01455 -0.00169 -0.01624 -1.18035 D39 2.98076 -0.00002 -0.01420 -0.00160 -0.01577 2.96499 D40 1.00283 -0.00009 -0.01636 -0.00174 -0.01810 0.98473 D41 -1.30427 0.00001 -0.01462 -0.00148 -0.01609 -1.32036 D42 3.00099 -0.00006 -0.01678 -0.00162 -0.01842 2.98256 D43 0.83923 -0.00005 0.00281 0.00123 0.00407 0.84330 D44 2.95571 -0.00007 0.00204 0.00104 0.00309 2.95880 D45 -1.31736 -0.00002 0.00182 0.00156 0.00335 -1.31401 D46 -1.06954 0.00002 0.00473 0.00033 0.00494 -1.06459 D47 0.88056 -0.00008 0.00418 -0.00004 0.00412 0.88468 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.035777 0.001800 NO RMS Displacement 0.007307 0.001200 NO Predicted change in Energy=-1.344122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884342 -1.022043 0.183657 2 6 0 -1.621850 -1.390158 0.644380 3 6 0 -0.532062 -0.502452 0.550054 4 6 0 -0.729728 0.767980 -0.016407 5 6 0 -2.007229 1.128710 -0.480318 6 6 0 -3.079391 0.243953 -0.380894 7 1 0 0.925553 -2.041378 0.921722 8 1 0 -3.717591 -1.718620 0.260738 9 1 0 -1.476011 -2.377311 1.080044 10 6 0 0.783468 -0.954644 1.085344 11 6 0 0.367037 1.782740 -0.197772 12 1 0 -2.161953 2.111444 -0.925361 13 1 0 -4.063581 0.534838 -0.742943 14 1 0 0.085622 2.773836 0.218308 15 8 0 1.572801 1.491065 0.507621 16 16 0 2.207158 -0.066978 0.372838 17 8 0 2.302561 -0.443133 -1.038812 18 1 0 0.620939 1.893911 -1.274666 19 1 0 0.811859 -0.801100 2.183915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393435 0.000000 3 C 2.436687 1.408743 0.000000 4 C 2.808304 2.426949 1.404973 0.000000 5 C 2.415767 2.785347 2.428678 1.406182 0.000000 6 C 1.399824 2.417836 2.812947 2.434825 1.393633 7 H 4.012366 2.643911 2.151992 3.393012 4.540527 8 H 1.088791 2.155737 3.422041 3.897090 3.403203 9 H 2.150269 1.088827 2.164954 3.413503 3.874159 10 C 3.777620 2.483883 1.490514 2.543826 3.818331 11 C 4.310889 3.838251 2.567046 1.505166 2.478856 12 H 3.401545 3.875179 3.415530 2.163876 1.089848 13 H 2.161728 3.404750 3.901210 3.420056 2.156441 14 H 4.819812 4.520602 3.350471 2.177922 2.752189 15 O 5.127065 4.304178 2.899372 2.469635 3.731479 16 S 5.183755 4.060276 2.779275 3.077981 4.463026 17 O 5.360367 4.373899 3.250093 3.421533 4.621352 18 H 4.787116 4.415648 3.225146 2.162230 2.850225 19 H 4.208534 2.939405 2.136543 3.111257 4.332386 6 7 8 9 10 6 C 0.000000 7 H 4.791568 0.000000 8 H 2.161176 4.701049 0.000000 9 H 3.402381 2.430108 2.475847 0.000000 10 C 4.302112 1.108129 4.639307 2.670066 0.000000 11 C 3.778792 4.023566 5.399439 4.726063 3.051733 12 H 2.150735 5.494573 4.300724 4.963979 4.703120 13 H 1.088266 5.856573 2.491015 4.301094 5.390276 14 H 4.095932 4.938275 5.886288 5.451202 3.891055 15 O 4.897718 3.615047 6.192841 4.958554 2.634067 16 S 5.349056 2.417032 6.151678 4.404943 1.822776 17 O 5.465378 2.879971 6.289510 4.744281 2.661077 18 H 4.148931 4.517013 5.850699 5.308973 3.702746 19 H 4.776213 1.773230 5.005634 2.989536 1.109612 11 12 13 14 15 11 C 0.000000 12 H 2.652022 0.000000 13 H 4.635175 2.476924 0.000000 14 H 1.111120 2.607362 4.811757 0.000000 15 O 1.427067 4.048048 5.852100 1.985171 0.000000 16 S 2.670786 5.051730 6.397603 3.548946 1.687624 17 O 3.067265 5.144961 6.447614 4.104152 2.581691 18 H 1.111992 2.813151 4.906580 1.813782 2.060309 19 H 3.542108 5.195581 5.841331 4.143814 2.939900 16 17 18 19 16 S 0.000000 17 O 1.464019 0.000000 18 H 3.012548 2.888816 0.000000 19 H 2.401207 3.568796 4.388771 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 2.957418 -0.860300 0.129278 2 6 0 1.718359 -1.443437 -0.128293 3 6 0 0.558832 -0.652121 -0.246076 4 6 0 0.662296 0.741529 -0.101215 5 6 0 1.917039 1.319734 0.160789 6 6 0 3.058604 0.528362 0.273804 7 1 0 -0.769958 -2.334024 -0.054801 8 1 0 3.845391 -1.483789 0.219996 9 1 0 1.645821 -2.524392 -0.237010 10 6 0 -0.727984 -1.341753 -0.546313 11 6 0 -0.512594 1.679530 -0.174107 12 1 0 1.999093 2.400010 0.279274 13 1 0 4.024273 0.987554 0.476162 14 1 0 -0.331214 2.514196 -0.884755 15 8 0 -1.709233 1.098451 -0.690754 16 16 0 -2.201254 -0.386352 -0.057235 17 8 0 -2.220741 -0.319561 1.405129 18 1 0 -0.742450 2.095124 0.831365 19 1 0 -0.802909 -1.533436 -1.636673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472039 0.7372725 0.6159818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1320176379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 0.000518 0.000220 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) = -0.780079206523E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000054661 -0.000069974 0.000053436 2 6 -0.000081811 -0.000004697 -0.000016816 3 6 0.000070962 0.000056157 -0.000044268 4 6 0.000077288 -0.000158330 0.000129371 5 6 -0.000088930 0.000035065 -0.000026767 6 6 0.000012190 0.000075953 -0.000047120 7 1 0.000015867 0.000013249 -0.000021977 8 1 -0.000006834 0.000000605 -0.000005838 9 1 0.000017795 -0.000001044 -0.000003890 10 6 -0.000095603 -0.000013318 0.000037402 11 6 0.000022039 0.000074651 -0.000101944 12 1 0.000004899 0.000004784 0.000005918 13 1 -0.000005799 -0.000005224 0.000007127 14 1 -0.000002165 -0.000010562 0.000018878 15 8 0.000045444 -0.000110468 0.000021851 16 16 -0.000022228 0.000129898 -0.000091974 17 8 -0.000012932 -0.000002040 0.000078445 18 1 -0.000000194 -0.000029736 0.000020315 19 1 -0.000004648 0.000015031 -0.000012151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158330 RMS 0.000054837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120747 RMS 0.000024932 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.52D-06 DEPred=-1.34D-06 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 5.9430D-01 1.7094D-01 Trust test= 2.62D+00 RLast= 5.70D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00317 0.01384 0.01614 0.01708 Eigenvalues --- 0.01970 0.02082 0.02117 0.02123 0.02128 Eigenvalues --- 0.02466 0.04317 0.05234 0.05977 0.06746 Eigenvalues --- 0.07140 0.10220 0.10972 0.11669 0.12043 Eigenvalues --- 0.13661 0.16001 0.16002 0.16012 0.16023 Eigenvalues --- 0.19582 0.21343 0.22002 0.22516 0.22768 Eigenvalues --- 0.24023 0.24719 0.31209 0.32256 0.32778 Eigenvalues --- 0.32844 0.33209 0.34329 0.34869 0.34931 Eigenvalues --- 0.35000 0.35043 0.37457 0.38475 0.41768 Eigenvalues --- 0.43156 0.45439 0.45884 0.46704 0.58765 Eigenvalues --- 0.91875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.22655105D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04906 0.18425 -0.39354 0.19749 -0.03726 Iteration 1 RMS(Cart)= 0.00310876 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 -0.00004 0.00005 -0.00018 -0.00013 2.63308 R2 2.64528 0.00007 0.00007 0.00008 0.00015 2.64543 R3 2.05752 0.00000 0.00002 -0.00001 0.00001 2.05752 R4 2.66214 0.00003 0.00016 -0.00002 0.00014 2.66228 R5 2.05758 0.00000 0.00003 -0.00002 0.00001 2.05759 R6 2.65501 -0.00009 -0.00007 -0.00018 -0.00025 2.65476 R7 2.81666 -0.00007 -0.00005 -0.00007 -0.00011 2.81655 R8 2.65730 0.00008 0.00008 0.00010 0.00018 2.65748 R9 2.84435 0.00004 0.00009 0.00004 0.00013 2.84448 R10 2.63358 -0.00002 0.00007 -0.00016 -0.00009 2.63350 R11 2.05951 0.00000 0.00003 -0.00003 0.00000 2.05952 R12 2.05652 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.09406 -0.00001 0.00006 0.00002 0.00008 2.09414 R14 3.44455 0.00003 0.00007 0.00010 0.00017 3.44472 R15 2.09686 -0.00001 0.00003 -0.00006 -0.00003 2.09683 R16 2.09971 0.00000 0.00002 -0.00004 -0.00002 2.09970 R17 2.69677 0.00000 0.00011 -0.00002 0.00008 2.69685 R18 2.10136 -0.00002 0.00004 -0.00013 -0.00009 2.10127 R19 3.18915 -0.00012 -0.00005 -0.00019 -0.00024 3.18891 R20 2.76659 -0.00008 0.00008 -0.00004 0.00004 2.76663 A1 2.09268 0.00000 -0.00002 0.00003 0.00001 2.09269 A2 2.09550 0.00001 0.00000 0.00003 0.00004 2.09554 A3 2.09500 -0.00001 0.00002 -0.00007 -0.00005 2.09495 A4 2.10864 0.00000 0.00005 0.00001 0.00006 2.10870 A5 2.08651 0.00001 -0.00005 0.00012 0.00006 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00001 -0.00006 -0.00003 -0.00010 2.08045 A8 2.05732 0.00001 -0.00030 -0.00004 -0.00032 2.05699 A9 2.14516 -0.00002 0.00036 0.00007 0.00041 2.14557 A10 2.08610 0.00002 0.00004 0.00008 0.00012 2.08622 A11 2.15999 0.00003 -0.00003 0.00000 -0.00005 2.15994 A12 2.03676 -0.00005 -0.00003 -0.00008 -0.00009 2.03667 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00005 2.10888 A14 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A15 2.08561 0.00001 0.00000 0.00008 0.00008 2.08569 A16 2.08948 -0.00001 -0.00004 -0.00001 -0.00005 2.08943 A17 2.09662 0.00000 0.00003 -0.00006 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00008 2.09716 A19 1.93656 0.00001 -0.00030 -0.00001 -0.00031 1.93625 A20 1.98366 0.00000 0.00044 0.00027 0.00070 1.98436 A21 1.91363 0.00000 0.00010 -0.00016 -0.00006 1.91357 A22 1.89623 -0.00002 -0.00021 -0.00029 -0.00050 1.89573 A23 1.85314 0.00001 0.00009 0.00015 0.00023 1.85338 A24 1.87510 0.00000 -0.00013 0.00005 -0.00009 1.87501 A25 1.95162 0.00000 0.00017 0.00006 0.00024 1.95187 A26 2.00238 -0.00002 -0.00074 -0.00020 -0.00097 2.00142 A27 1.92887 -0.00001 0.00018 -0.00016 0.00002 1.92889 A28 1.78361 0.00000 -0.00009 0.00005 -0.00003 1.78358 A29 1.90848 0.00002 0.00003 0.00024 0.00026 1.90874 A30 1.88200 0.00001 0.00046 0.00004 0.00051 1.88251 A31 2.05648 -0.00001 -0.00058 -0.00030 -0.00091 2.05557 A32 1.69591 0.00002 0.00030 0.00025 0.00053 1.69644 A33 1.87830 -0.00003 -0.00034 -0.00018 -0.00053 1.87777 A34 1.91634 0.00002 0.00005 -0.00018 -0.00013 1.91621 D1 -0.00011 0.00000 -0.00023 0.00010 -0.00014 -0.00024 D2 -3.13873 0.00000 -0.00007 -0.00003 -0.00011 -3.13884 D3 3.13937 0.00000 -0.00019 0.00007 -0.00012 3.13925 D4 0.00075 0.00000 -0.00003 -0.00006 -0.00009 0.00066 D5 0.00158 0.00000 -0.00014 0.00012 -0.00002 0.00155 D6 3.14036 0.00000 -0.00011 0.00022 0.00012 3.14047 D7 -3.13790 0.00000 -0.00018 0.00015 -0.00003 -3.13794 D8 0.00088 0.00000 -0.00015 0.00025 0.00010 0.00098 D9 0.00051 0.00000 0.00041 -0.00029 0.00012 0.00063 D10 3.12295 -0.00001 0.00037 -0.00058 -0.00021 3.12274 D11 3.13913 0.00000 0.00025 -0.00016 0.00009 3.13921 D12 -0.02162 -0.00001 0.00021 -0.00045 -0.00024 -0.02186 D13 -0.00235 0.00001 -0.00021 0.00027 0.00006 -0.00230 D14 -3.11492 0.00002 0.00036 0.00043 0.00079 -3.11414 D15 -3.12378 0.00001 -0.00016 0.00057 0.00041 -3.12337 D16 0.04683 0.00002 0.00041 0.00073 0.00114 0.04798 D17 0.61104 0.00002 0.00315 0.00159 0.00474 0.61578 D18 2.75410 0.00000 0.00296 0.00140 0.00437 2.75847 D19 -1.43043 0.00000 0.00316 0.00152 0.00468 -1.42576 D20 -2.55047 0.00001 0.00310 0.00129 0.00439 -2.54608 D21 -0.40740 0.00000 0.00292 0.00110 0.00402 -0.40338 D22 1.69125 -0.00001 0.00311 0.00122 0.00433 1.69558 D23 0.00387 -0.00001 -0.00016 -0.00005 -0.00021 0.00366 D24 -3.13548 0.00000 0.00019 -0.00043 -0.00024 -3.13572 D25 3.11846 -0.00001 -0.00069 -0.00020 -0.00089 3.11756 D26 -0.02090 -0.00001 -0.00034 -0.00058 -0.00092 -0.02182 D27 -2.24972 0.00000 -0.00347 -0.00218 -0.00565 -2.25537 D28 -0.22904 -0.00001 -0.00396 -0.00220 -0.00615 -0.23520 D29 1.90305 -0.00002 -0.00375 -0.00241 -0.00617 1.89689 D30 0.92014 0.00001 -0.00292 -0.00202 -0.00494 0.91520 D31 2.94082 0.00000 -0.00341 -0.00204 -0.00545 2.93537 D32 -1.21027 -0.00001 -0.00320 -0.00226 -0.00546 -1.21573 D33 -0.00348 0.00000 0.00034 -0.00014 0.00020 -0.00328 D34 3.14093 0.00000 0.00030 -0.00024 0.00006 3.14099 D35 3.13588 0.00000 -0.00001 0.00024 0.00022 3.13611 D36 -0.00290 0.00000 -0.00005 0.00013 0.00008 -0.00281 D37 0.79992 0.00001 -0.00254 -0.00124 -0.00379 0.79612 D38 -1.18035 -0.00001 -0.00263 -0.00109 -0.00372 -1.18407 D39 2.96499 0.00001 -0.00278 -0.00129 -0.00407 2.96092 D40 0.98473 -0.00001 -0.00287 -0.00114 -0.00401 0.98072 D41 -1.32036 0.00002 -0.00285 -0.00124 -0.00409 -1.32445 D42 2.98256 0.00000 -0.00294 -0.00109 -0.00403 2.97854 D43 0.84330 0.00000 0.00384 0.00166 0.00549 0.84879 D44 2.95880 -0.00001 0.00359 0.00167 0.00526 2.96406 D45 -1.31401 0.00001 0.00376 0.00198 0.00574 -1.30827 D46 -1.06459 0.00001 -0.00081 -0.00001 -0.00080 -1.06540 D47 0.88468 -0.00002 -0.00104 -0.00015 -0.00119 0.88350 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012815 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-2.381803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884858 -1.021609 0.184695 2 6 0 -1.622178 -1.390019 0.644461 3 6 0 -0.532142 -0.502580 0.549388 4 6 0 -0.729987 0.767835 -0.016720 5 6 0 -2.007834 1.129088 -0.479561 6 6 0 -3.080085 0.244577 -0.379567 7 1 0 0.926506 -2.041415 0.915955 8 1 0 -3.718218 -1.718006 0.262250 9 1 0 -1.476184 -2.377218 1.079979 10 6 0 0.783323 -0.955471 1.084082 11 6 0 0.367128 1.782017 -0.199752 12 1 0 -2.162608 2.112025 -0.924143 13 1 0 -4.064509 0.535705 -0.740772 14 1 0 0.084897 2.774873 0.211527 15 8 0 1.570548 1.492565 0.510632 16 16 0 2.207601 -0.064329 0.376879 17 8 0 2.307580 -0.439438 -1.034753 18 1 0 0.623862 1.888413 -1.276409 19 1 0 0.810419 -0.806350 2.183278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436732 1.408817 0.000000 4 C 2.808228 2.426829 1.404840 0.000000 5 C 2.415762 2.785329 2.428733 1.406278 0.000000 6 C 1.399904 2.417856 2.813043 2.434833 1.393586 7 H 4.012635 2.644583 2.151753 3.392011 4.539814 8 H 1.088794 2.155700 3.422103 3.897019 3.403182 9 H 2.150249 1.088831 2.164951 3.413344 3.874145 10 C 3.777410 2.483654 1.490456 2.543945 3.818498 11 C 4.310862 3.838209 2.566959 1.505234 2.478922 12 H 3.401592 3.875163 3.415533 2.163946 1.089849 13 H 2.161780 3.404741 3.901303 3.420113 2.156443 14 H 4.820108 4.521931 3.352101 2.178149 2.750588 15 O 5.126202 4.303568 2.898864 2.468967 3.730605 16 S 5.185215 4.061559 2.779931 3.078448 4.464037 17 O 5.365389 4.377941 3.252309 3.423553 4.625074 18 H 4.786874 4.413904 3.222844 2.162272 2.852606 19 H 4.206631 2.937032 2.136433 3.113022 4.333496 6 7 8 9 10 6 C 0.000000 7 H 4.791337 0.000000 8 H 2.161221 4.701636 0.000000 9 H 3.402437 2.431581 2.475875 0.000000 10 C 4.302128 1.108171 4.639045 2.669599 0.000000 11 C 3.778800 4.021982 5.399413 4.725965 3.052096 12 H 2.150741 5.493600 4.300766 4.963968 4.703297 13 H 1.088263 5.856324 2.491021 4.301126 5.390285 14 H 4.094985 4.939753 5.886614 5.453002 3.894177 15 O 4.896766 3.614981 6.191971 4.958019 2.634662 16 S 5.350444 2.416749 6.153301 4.406141 1.822865 17 O 5.470291 2.877319 6.295014 4.748048 2.660661 18 H 4.150391 4.510167 5.850418 5.306446 3.699327 19 H 4.775839 1.773406 5.003001 2.985540 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652020 0.000000 13 H 4.635235 2.477022 0.000000 14 H 1.111111 2.603918 4.810231 0.000000 15 O 1.427112 4.047068 5.851108 1.985180 0.000000 16 S 2.669988 5.052514 6.399105 3.548842 1.687497 17 O 3.065525 5.148279 6.452972 4.101869 2.581486 18 H 1.111946 2.817535 4.908925 1.813905 2.060686 19 H 3.546122 5.197294 5.840900 4.152029 2.942881 16 17 18 19 16 S 0.000000 17 O 1.464038 0.000000 18 H 3.009118 2.883088 0.000000 19 H 2.401206 3.568171 4.389304 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 2.958300 -0.860106 0.128760 2 6 0 1.719095 -1.443543 -0.127063 3 6 0 0.559206 -0.652491 -0.243947 4 6 0 0.662690 0.741127 -0.100089 5 6 0 1.917715 1.319828 0.159977 6 6 0 3.059488 0.528739 0.272284 7 1 0 -0.770144 -2.332936 -0.046525 8 1 0 3.846479 -1.483392 0.218903 9 1 0 1.646528 -2.524567 -0.235107 10 6 0 -0.727481 -1.342923 -0.542607 11 6 0 -0.512614 1.678857 -0.171168 12 1 0 1.999674 2.400224 0.277445 13 1 0 4.025354 0.988153 0.473177 14 1 0 -0.330823 2.516431 -0.878268 15 8 0 -1.707378 1.098129 -0.692647 16 16 0 -2.201753 -0.385886 -0.059452 17 8 0 -2.225336 -0.317793 1.402812 18 1 0 -0.744554 2.090054 0.835582 19 1 0 -0.801140 -1.539399 -1.632182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7369109 0.6156146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235645849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 0.000180 0.000040 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) = -0.780081805358E-01 A.U. after 13 cycles NFock= 12 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 0.000033615 -0.000042666 0.000031616 2 6 -0.000069966 -0.000014638 -0.000009194 3 6 0.000024850 0.000036057 -0.000014664 4 6 0.000034407 -0.000047384 0.000017592 5 6 -0.000057881 0.000010316 -0.000008611 6 6 0.000017414 0.000054864 -0.000022126 7 1 0.000010479 0.000004984 -0.000004825 8 1 -0.000006343 0.000002850 -0.000005981 9 1 0.000011809 -0.000002806 -0.000004349 10 6 -0.000017421 -0.000014279 0.000025859 11 6 -0.000007442 0.000040635 -0.000009667 12 1 0.000006677 -0.000001902 0.000004437 13 1 -0.000003855 -0.000006532 0.000005871 14 1 -0.000000550 -0.000016913 0.000001990 15 8 0.000033978 -0.000054180 -0.000019943 16 16 -0.000001429 0.000048171 -0.000029086 17 8 -0.000003947 0.000011467 0.000038887 18 1 0.000000150 -0.000014563 0.000009138 19 1 -0.000004543 0.000006519 -0.000006944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069966 RMS 0.000025098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056664 RMS 0.000012050 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.60D-07 DEPred=-2.38D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.25D-02 DXMaxT set to 3.53D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00303 0.01175 0.01610 0.01762 Eigenvalues --- 0.01985 0.02082 0.02117 0.02124 0.02131 Eigenvalues --- 0.02476 0.04352 0.05240 0.05999 0.06609 Eigenvalues --- 0.07010 0.10139 0.10969 0.11532 0.11997 Eigenvalues --- 0.12936 0.15915 0.16001 0.16003 0.16035 Eigenvalues --- 0.19657 0.21261 0.22000 0.22236 0.22635 Eigenvalues --- 0.23290 0.24600 0.29479 0.32231 0.32704 Eigenvalues --- 0.32780 0.33210 0.34182 0.34879 0.34933 Eigenvalues --- 0.34999 0.35057 0.37310 0.38276 0.41706 Eigenvalues --- 0.43094 0.44123 0.45879 0.46485 0.58271 Eigenvalues --- 0.90883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.97736284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34736 -0.28628 -0.20365 0.17462 -0.03205 Iteration 1 RMS(Cart)= 0.00037967 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 0.00000 -0.00010 2.63298 R2 2.64543 0.00004 0.00002 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00014 0.00014 2.66242 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65476 -0.00002 -0.00010 -0.00002 -0.00012 2.65465 R7 2.81655 0.00001 -0.00010 0.00004 -0.00006 2.81649 R8 2.65748 0.00004 0.00004 0.00010 0.00015 2.65763 R9 2.84448 0.00001 0.00004 0.00002 0.00006 2.84454 R10 2.63350 -0.00002 -0.00009 0.00000 -0.00008 2.63341 R11 2.05952 0.00000 -0.00001 0.00000 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R14 3.44472 0.00002 0.00012 0.00007 0.00019 3.44491 R15 2.09683 -0.00001 -0.00001 -0.00003 -0.00004 2.09679 R16 2.09970 -0.00001 0.00000 -0.00005 -0.00005 2.09965 R17 2.69685 0.00001 0.00007 0.00002 0.00008 2.69693 R18 2.10127 -0.00001 -0.00006 0.00000 -0.00006 2.10122 R19 3.18891 -0.00006 -0.00013 -0.00020 -0.00033 3.18857 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 2.09269 0.00000 0.00001 -0.00001 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00008 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00008 2.09487 A4 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00006 0.00011 2.08668 A6 2.08791 -0.00001 -0.00005 -0.00006 -0.00011 2.08780 A7 2.08045 0.00000 -0.00001 0.00000 -0.00002 2.08043 A8 2.05699 0.00001 0.00001 0.00002 0.00002 2.05702 A9 2.14557 -0.00001 0.00000 -0.00002 -0.00001 2.14556 A10 2.08622 0.00001 0.00003 0.00001 0.00004 2.08625 A11 2.15994 0.00000 0.00008 0.00002 0.00012 2.16006 A12 2.03667 -0.00001 -0.00012 -0.00003 -0.00016 2.03651 A13 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10885 A14 2.08862 0.00000 -0.00001 -0.00005 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 0.00000 0.00001 0.00000 2.08944 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.93625 0.00001 0.00004 0.00004 0.00007 1.93633 A20 1.98436 0.00000 -0.00006 0.00004 -0.00001 1.98435 A21 1.91357 -0.00001 0.00002 -0.00003 -0.00002 1.91355 A22 1.89573 -0.00001 -0.00009 -0.00010 -0.00019 1.89554 A23 1.85338 0.00000 0.00012 0.00003 0.00015 1.85353 A24 1.87501 0.00000 -0.00002 0.00003 0.00000 1.87502 A25 1.95187 0.00000 -0.00002 -0.00004 -0.00007 1.95180 A26 2.00142 0.00000 -0.00008 0.00010 0.00004 2.00146 A27 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A28 1.78358 0.00000 0.00002 -0.00005 -0.00004 1.78354 A29 1.90874 0.00001 0.00016 0.00006 0.00023 1.90897 A30 1.88251 0.00000 -0.00004 -0.00006 -0.00010 1.88241 A31 2.05557 0.00001 0.00005 0.00022 0.00028 2.05586 A32 1.69644 0.00000 0.00010 0.00012 0.00024 1.69668 A33 1.87777 -0.00001 -0.00013 -0.00003 -0.00016 1.87761 A34 1.91621 0.00000 0.00010 0.00003 0.00013 1.91635 D1 -0.00024 0.00000 -0.00001 -0.00003 -0.00004 -0.00029 D2 -3.13884 0.00000 -0.00002 0.00005 0.00003 -3.13880 D3 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13919 D4 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D5 0.00155 0.00000 0.00009 0.00005 0.00015 0.00170 D6 3.14047 0.00000 0.00009 0.00006 0.00015 3.14062 D7 -3.13794 0.00000 0.00007 0.00008 0.00016 -3.13778 D8 0.00098 0.00000 0.00007 0.00009 0.00016 0.00114 D9 0.00063 -0.00001 -0.00013 -0.00010 -0.00022 0.00040 D10 3.12274 -0.00001 -0.00016 -0.00025 -0.00041 3.12233 D11 3.13921 -0.00001 -0.00012 -0.00018 -0.00030 3.13892 D12 -0.02186 -0.00001 -0.00015 -0.00033 -0.00048 -0.02234 D13 -0.00230 0.00001 0.00018 0.00020 0.00038 -0.00191 D14 -3.11414 0.00001 0.00040 0.00003 0.00043 -3.11371 D15 -3.12337 0.00001 0.00022 0.00036 0.00058 -3.12279 D16 0.04798 0.00001 0.00043 0.00019 0.00062 0.04860 D17 0.61578 0.00001 -0.00001 0.00010 0.00009 0.61586 D18 2.75847 0.00000 -0.00014 0.00003 -0.00012 2.75835 D19 -1.42576 0.00000 -0.00019 0.00006 -0.00013 -1.42589 D20 -2.54608 0.00000 -0.00004 -0.00006 -0.00010 -2.54618 D21 -0.40338 0.00000 -0.00017 -0.00013 -0.00031 -0.40370 D22 1.69558 0.00000 -0.00023 -0.00010 -0.00032 1.69525 D23 0.00366 0.00000 -0.00011 -0.00018 -0.00029 0.00337 D24 -3.13572 0.00000 -0.00017 -0.00003 -0.00020 -3.13592 D25 3.11756 0.00000 -0.00031 -0.00002 -0.00032 3.11724 D26 -0.02182 0.00000 -0.00037 0.00014 -0.00023 -0.02205 D27 -2.25537 0.00000 -0.00023 0.00021 -0.00002 -2.25538 D28 -0.23520 0.00000 -0.00027 0.00018 -0.00009 -0.23528 D29 1.89689 0.00000 -0.00040 0.00017 -0.00023 1.89666 D30 0.91520 0.00000 -0.00002 0.00004 0.00002 0.91522 D31 2.93537 0.00000 -0.00006 0.00001 -0.00005 2.93533 D32 -1.21573 -0.00001 -0.00019 0.00000 -0.00019 -1.21592 D33 -0.00328 0.00000 -0.00003 0.00005 0.00002 -0.00326 D34 3.14099 0.00000 -0.00003 0.00005 0.00002 3.14100 D35 3.13611 0.00000 0.00003 -0.00010 -0.00007 3.13604 D36 -0.00281 0.00000 0.00003 -0.00011 -0.00007 -0.00289 D37 0.79612 0.00000 -0.00009 -0.00016 -0.00024 0.79588 D38 -1.18407 0.00000 -0.00020 -0.00023 -0.00044 -1.18451 D39 2.96092 0.00000 -0.00015 -0.00015 -0.00030 2.96062 D40 0.98072 0.00000 -0.00026 -0.00023 -0.00049 0.98023 D41 -1.32445 0.00000 -0.00006 -0.00016 -0.00022 -1.32467 D42 2.97854 0.00000 -0.00018 -0.00023 -0.00041 2.97813 D43 0.84879 -0.00001 -0.00008 -0.00050 -0.00058 0.84821 D44 2.96406 -0.00001 -0.00013 -0.00053 -0.00066 2.96340 D45 -1.30827 0.00000 0.00004 -0.00051 -0.00047 -1.30874 D46 -1.06540 0.00001 0.00021 0.00049 0.00069 -1.06471 D47 0.88350 0.00001 0.00014 0.00052 0.00065 0.88415 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-5.381589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0656 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.552 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6283 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.857 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7556 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6691 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5011 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1585 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9391 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6956 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6394 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6175 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1907 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4304 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8337 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6729 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5175 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1914 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3629 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8599 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7757 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.199 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5885 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.014 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.842 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0376 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0891 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9359 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7906 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0562 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0358 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9196 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8637 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2524 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1316 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4269 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9558 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7489 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2813 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 158.0486 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.6898 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.8795 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1122 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2096 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6637 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6232 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2501 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.223 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4757 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6836 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4371 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.1845 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6562 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1879 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9654 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6856 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1612 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6146 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.8422 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6481 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.1912 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.8855 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.6577 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.632 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.8282 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -74.9585 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -61.0427 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 50.6206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884858 -1.021609 0.184695 2 6 0 -1.622178 -1.390019 0.644461 3 6 0 -0.532142 -0.502580 0.549388 4 6 0 -0.729987 0.767835 -0.016720 5 6 0 -2.007834 1.129088 -0.479561 6 6 0 -3.080085 0.244577 -0.379567 7 1 0 0.926506 -2.041415 0.915955 8 1 0 -3.718218 -1.718006 0.262250 9 1 0 -1.476184 -2.377218 1.079979 10 6 0 0.783323 -0.955471 1.084082 11 6 0 0.367128 1.782017 -0.199752 12 1 0 -2.162608 2.112025 -0.924143 13 1 0 -4.064509 0.535705 -0.740772 14 1 0 0.084897 2.774873 0.211527 15 8 0 1.570548 1.492565 0.510632 16 16 0 2.207601 -0.064329 0.376879 17 8 0 2.307580 -0.439438 -1.034753 18 1 0 0.623862 1.888413 -1.276409 19 1 0 0.810419 -0.806350 2.183278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436732 1.408817 0.000000 4 C 2.808228 2.426829 1.404840 0.000000 5 C 2.415762 2.785329 2.428733 1.406278 0.000000 6 C 1.399904 2.417856 2.813043 2.434833 1.393586 7 H 4.012635 2.644583 2.151753 3.392011 4.539814 8 H 1.088794 2.155700 3.422103 3.897019 3.403182 9 H 2.150249 1.088831 2.164951 3.413344 3.874145 10 C 3.777410 2.483654 1.490456 2.543945 3.818498 11 C 4.310862 3.838209 2.566959 1.505234 2.478922 12 H 3.401592 3.875163 3.415533 2.163946 1.089849 13 H 2.161780 3.404741 3.901303 3.420113 2.156443 14 H 4.820108 4.521931 3.352101 2.178149 2.750588 15 O 5.126202 4.303568 2.898864 2.468967 3.730605 16 S 5.185215 4.061559 2.779931 3.078448 4.464037 17 O 5.365389 4.377941 3.252309 3.423553 4.625074 18 H 4.786874 4.413904 3.222844 2.162272 2.852606 19 H 4.206631 2.937032 2.136433 3.113022 4.333496 6 7 8 9 10 6 C 0.000000 7 H 4.791337 0.000000 8 H 2.161221 4.701636 0.000000 9 H 3.402437 2.431581 2.475875 0.000000 10 C 4.302128 1.108171 4.639045 2.669599 0.000000 11 C 3.778800 4.021982 5.399413 4.725965 3.052096 12 H 2.150741 5.493600 4.300766 4.963968 4.703297 13 H 1.088263 5.856324 2.491021 4.301126 5.390285 14 H 4.094985 4.939753 5.886614 5.453002 3.894177 15 O 4.896766 3.614981 6.191971 4.958019 2.634662 16 S 5.350444 2.416749 6.153301 4.406141 1.822865 17 O 5.470291 2.877319 6.295014 4.748048 2.660661 18 H 4.150391 4.510167 5.850418 5.306446 3.699327 19 H 4.775839 1.773406 5.003001 2.985540 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652020 0.000000 13 H 4.635235 2.477022 0.000000 14 H 1.111111 2.603918 4.810231 0.000000 15 O 1.427112 4.047068 5.851108 1.985180 0.000000 16 S 2.669988 5.052514 6.399105 3.548842 1.687497 17 O 3.065525 5.148279 6.452972 4.101869 2.581486 18 H 1.111946 2.817535 4.908925 1.813905 2.060686 19 H 3.546122 5.197294 5.840900 4.152029 2.942881 16 17 18 19 16 S 0.000000 17 O 1.464038 0.000000 18 H 3.009118 2.883088 0.000000 19 H 2.401206 3.568171 4.389304 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 2.958300 -0.860106 0.128760 2 6 0 1.719095 -1.443543 -0.127063 3 6 0 0.559206 -0.652491 -0.243947 4 6 0 0.662690 0.741127 -0.100089 5 6 0 1.917715 1.319828 0.159977 6 6 0 3.059488 0.528739 0.272284 7 1 0 -0.770144 -2.332936 -0.046525 8 1 0 3.846479 -1.483392 0.218903 9 1 0 1.646528 -2.524567 -0.235107 10 6 0 -0.727481 -1.342923 -0.542607 11 6 0 -0.512614 1.678857 -0.171168 12 1 0 1.999674 2.400224 0.277445 13 1 0 4.025354 0.988153 0.473177 14 1 0 -0.330823 2.516431 -0.878268 15 8 0 -1.707378 1.098129 -0.692647 16 16 0 -2.201753 -0.385886 -0.059452 17 8 0 -2.225336 -0.317793 1.402812 18 1 0 -0.744554 2.090054 0.835582 19 1 0 -0.801140 -1.539399 -1.632182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7369109 0.6156146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572227 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805154 Mulliken charges: 1 1 C -0.119032 2 C -0.201294 3 C 0.103073 4 C -0.092751 5 C -0.142167 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606979 11 C -0.019482 12 H 0.147644 13 H 0.149182 14 H 0.155236 15 O -0.572227 16 S 1.215884 17 O -0.691598 18 H 0.147111 19 H 0.194846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049229 3 C 0.103073 4 C -0.092751 5 C 0.005477 6 C -0.008831 10 C -0.219227 11 C 0.282866 15 O -0.572227 16 S 1.215884 17 O -0.691598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235645849D+02 E-N=-6.145781425622D+02 KE=-3.440770871539D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|IA2514|23-Jan-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.884858139,-1.0216085749,0.1846954729|C,-1.6221 782742,-1.3900191512,0.6444605876|C,-0.532142485,-0.5025796559,0.54938 78129|C,-0.7299874576,0.7678350913,-0.0167203862|C,-2.0078340027,1.129 0881723,-0.4795613123|C,-3.0800848511,0.2445769715,-0.3795665213|H,0.9 265059855,-2.0414150594,0.9159553207|H,-3.718218024,-1.7180062087,0.26 22503211|H,-1.4761841884,-2.3772181456,1.0799788221|C,0.7833232188,-0. 955470599,1.0840823048|C,0.3671281613,1.7820171024,-0.1997517833|H,-2. 1626077135,2.1120245696,-0.9241429492|H,-4.0645091642,0.5357047318,-0. 7407724505|H,0.08489673,2.7748731042,0.2115271645|O,1.5705480153,1.492 564815,0.5106323756|S,2.2076006535,-0.0643290676,0.3768788595|O,2.3075 804338,-0.4394376707,-1.0347534317|H,0.6238618183,1.8884127885,-1.2764 092198|H,0.8104192832,-0.8063502136,2.1832780125||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780082|RMSD=4.933e-009|RMSF=2.510e-005|Dipole=-0 .5965882,-0.0792298,1.0916129|PG=C01 [X(C8H8O2S1)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 14:59:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.884858139,-1.0216085749,0.1846954729 C,0,-1.6221782742,-1.3900191512,0.6444605876 C,0,-0.532142485,-0.5025796559,0.5493878129 C,0,-0.7299874576,0.7678350913,-0.0167203862 C,0,-2.0078340027,1.1290881723,-0.4795613123 C,0,-3.0800848511,0.2445769715,-0.3795665213 H,0,0.9265059855,-2.0414150594,0.9159553207 H,0,-3.718218024,-1.7180062087,0.2622503211 H,0,-1.4761841884,-2.3772181456,1.0799788221 C,0,0.7833232188,-0.955470599,1.0840823048 C,0,0.3671281613,1.7820171024,-0.1997517833 H,0,-2.1626077135,2.1120245696,-0.9241429492 H,0,-4.0645091642,0.5357047318,-0.7407724505 H,0,0.08489673,2.7748731042,0.2115271645 O,0,1.5705480153,1.492564815,0.5106323756 S,0,2.2076006535,-0.0643290676,0.3768788595 O,0,2.3075804338,-0.4394376707,-1.0347534317 H,0,0.6238618183,1.8884127885,-1.2764092198 H,0,0.8104192832,-0.8063502136,2.1832780125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0656 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.552 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6283 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.857 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9321 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7556 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6691 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5011 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1256 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1585 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9391 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6956 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6394 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.6175 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1907 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.4304 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8337 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6729 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5175 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1914 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3629 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8599 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7757 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.199 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5885 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.014 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.842 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8656 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0376 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0891 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9359 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7906 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0562 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0358 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9196 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8637 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2524 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1316 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4269 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9558 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7489 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2813 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 158.0486 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.6898 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.8795 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.1122 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2096 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6637 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6232 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2501 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.223 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4757 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6836 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4371 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.1845 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6562 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1879 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9654 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6856 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1612 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6146 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -67.8422 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.6481 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 56.1912 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -75.8855 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 170.6577 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.632 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.8282 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -74.9585 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -61.0427 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 50.6206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884858 -1.021609 0.184695 2 6 0 -1.622178 -1.390019 0.644461 3 6 0 -0.532142 -0.502580 0.549388 4 6 0 -0.729987 0.767835 -0.016720 5 6 0 -2.007834 1.129088 -0.479561 6 6 0 -3.080085 0.244577 -0.379567 7 1 0 0.926506 -2.041415 0.915955 8 1 0 -3.718218 -1.718006 0.262250 9 1 0 -1.476184 -2.377218 1.079979 10 6 0 0.783323 -0.955471 1.084082 11 6 0 0.367128 1.782017 -0.199752 12 1 0 -2.162608 2.112025 -0.924143 13 1 0 -4.064509 0.535705 -0.740772 14 1 0 0.084897 2.774873 0.211527 15 8 0 1.570548 1.492565 0.510632 16 16 0 2.207601 -0.064329 0.376879 17 8 0 2.307580 -0.439438 -1.034753 18 1 0 0.623862 1.888413 -1.276409 19 1 0 0.810419 -0.806350 2.183278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436732 1.408817 0.000000 4 C 2.808228 2.426829 1.404840 0.000000 5 C 2.415762 2.785329 2.428733 1.406278 0.000000 6 C 1.399904 2.417856 2.813043 2.434833 1.393586 7 H 4.012635 2.644583 2.151753 3.392011 4.539814 8 H 1.088794 2.155700 3.422103 3.897019 3.403182 9 H 2.150249 1.088831 2.164951 3.413344 3.874145 10 C 3.777410 2.483654 1.490456 2.543945 3.818498 11 C 4.310862 3.838209 2.566959 1.505234 2.478922 12 H 3.401592 3.875163 3.415533 2.163946 1.089849 13 H 2.161780 3.404741 3.901303 3.420113 2.156443 14 H 4.820108 4.521931 3.352101 2.178149 2.750588 15 O 5.126202 4.303568 2.898864 2.468967 3.730605 16 S 5.185215 4.061559 2.779931 3.078448 4.464037 17 O 5.365389 4.377941 3.252309 3.423553 4.625074 18 H 4.786874 4.413904 3.222844 2.162272 2.852606 19 H 4.206631 2.937032 2.136433 3.113022 4.333496 6 7 8 9 10 6 C 0.000000 7 H 4.791337 0.000000 8 H 2.161221 4.701636 0.000000 9 H 3.402437 2.431581 2.475875 0.000000 10 C 4.302128 1.108171 4.639045 2.669599 0.000000 11 C 3.778800 4.021982 5.399413 4.725965 3.052096 12 H 2.150741 5.493600 4.300766 4.963968 4.703297 13 H 1.088263 5.856324 2.491021 4.301126 5.390285 14 H 4.094985 4.939753 5.886614 5.453002 3.894177 15 O 4.896766 3.614981 6.191971 4.958019 2.634662 16 S 5.350444 2.416749 6.153301 4.406141 1.822865 17 O 5.470291 2.877319 6.295014 4.748048 2.660661 18 H 4.150391 4.510167 5.850418 5.306446 3.699327 19 H 4.775839 1.773406 5.003001 2.985540 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652020 0.000000 13 H 4.635235 2.477022 0.000000 14 H 1.111111 2.603918 4.810231 0.000000 15 O 1.427112 4.047068 5.851108 1.985180 0.000000 16 S 2.669988 5.052514 6.399105 3.548842 1.687497 17 O 3.065525 5.148279 6.452972 4.101869 2.581486 18 H 1.111946 2.817535 4.908925 1.813905 2.060686 19 H 3.546122 5.197294 5.840900 4.152029 2.942881 16 17 18 19 16 S 0.000000 17 O 1.464038 0.000000 18 H 3.009118 2.883088 0.000000 19 H 2.401206 3.568171 4.389304 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 2.958300 -0.860106 0.128760 2 6 0 1.719095 -1.443543 -0.127063 3 6 0 0.559206 -0.652491 -0.243947 4 6 0 0.662690 0.741127 -0.100089 5 6 0 1.917715 1.319828 0.159977 6 6 0 3.059488 0.528739 0.272284 7 1 0 -0.770144 -2.332936 -0.046525 8 1 0 3.846479 -1.483392 0.218903 9 1 0 1.646528 -2.524567 -0.235107 10 6 0 -0.727481 -1.342923 -0.542607 11 6 0 -0.512614 1.678857 -0.171168 12 1 0 1.999674 2.400224 0.277445 13 1 0 4.025354 0.988153 0.473177 14 1 0 -0.330823 2.516431 -0.878268 15 8 0 -1.707378 1.098129 -0.692647 16 16 0 -2.201753 -0.385886 -0.059452 17 8 0 -2.225336 -0.317793 1.402812 18 1 0 -0.744554 2.090054 0.835582 19 1 0 -0.801140 -1.539399 -1.632182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7369109 0.6156146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235645849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_prod_irc.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) = -0.780081805364E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572227 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805154 Mulliken charges: 1 1 C -0.119032 2 C -0.201294 3 C 0.103073 4 C -0.092751 5 C -0.142167 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606979 11 C -0.019482 12 H 0.147644 13 H 0.149182 14 H 0.155236 15 O -0.572227 16 S 1.215884 17 O -0.691598 18 H 0.147111 19 H 0.194846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049229 3 C 0.103073 4 C -0.092751 5 C 0.005477 6 C -0.008831 10 C -0.219227 11 C 0.282866 15 O -0.572227 16 S 1.215884 17 O -0.691598 APT charges: 1 1 C -0.133485 2 C -0.242763 3 C 0.192383 4 C -0.109764 5 C -0.124426 6 C -0.241837 7 H 0.217878 8 H 0.180702 9 H 0.178507 10 C -0.813891 11 C 0.083817 12 H 0.170479 13 H 0.188373 14 H 0.131764 15 O -0.781051 16 S 1.564303 17 O -0.775178 18 H 0.113398 19 H 0.200806 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047217 2 C -0.064256 3 C 0.192383 4 C -0.109764 5 C 0.046053 6 C -0.053464 10 C -0.395207 11 C 0.328979 15 O -0.781051 16 S 1.564303 17 O -0.775178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235645849D+02 E-N=-6.145781425662D+02 KE=-3.440770871495D+01 Exact polarizability: 119.843 -0.606 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.830 93.836 2.988 0.627 44.299 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6637 -0.1359 -0.0923 0.7715 0.9563 2.7420 Low frequencies --- 28.0296 97.3001 141.4362 Diagonal vibrational polarizability: 183.5024795 48.6315378 58.5527305 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0288 97.3000 141.4362 Red. masses -- 4.1177 5.3536 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7001 9.0376 11.4365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5563 254.8555 294.4449 Red. masses -- 3.1007 3.3826 7.3300 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3683 3.3204 19.5486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.08 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 339.0009 393.0376 410.0779 Red. masses -- 5.8893 9.0082 2.4849 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3653 26.3158 12.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 17 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 0.27 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0809 454.8308 568.7195 Red. masses -- 6.2502 2.7001 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4228 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8534 639.2037 663.1255 Red. masses -- 6.2060 3.4257 5.8126 Frc consts -- 1.3778 0.8247 1.5060 IR Inten -- 36.0191 26.3915 68.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 747.0170 792.7554 828.0722 Red. masses -- 4.9327 1.2669 4.6033 Frc consts -- 1.6218 0.4691 1.8598 IR Inten -- 22.7606 47.7766 13.0751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8650 873.4656 897.5150 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3238 16.6379 10.1611 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.02 0.22 0.38 0.02 0.12 -0.18 -0.01 22 23 24 A A A Frequencies -- 943.8707 971.1857 984.4317 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2870 8.7474 0.4751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0360 1070.2469 1092.8923 Red. masses -- 2.3516 5.3001 1.7019 Frc consts -- 1.5510 3.5768 1.1977 IR Inten -- 96.2949 123.8238 39.5279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6197 1151.5144 1155.3861 Red. masses -- 5.7569 1.2213 1.3543 Frc consts -- 4.2140 0.9541 1.0652 IR Inten -- 37.0750 4.8380 4.0755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.5008 1204.4527 1234.9954 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2285 39.4323 44.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7042 1245.3298 1275.7717 Red. masses -- 1.1665 1.2192 1.4383 Frc consts -- 1.0614 1.1141 1.3792 IR Inten -- 19.0995 4.0900 45.9098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1393 1304.3048 1347.7599 Red. masses -- 2.0712 1.3131 4.2125 Frc consts -- 2.0061 1.3162 4.5084 IR Inten -- 32.6900 16.5609 1.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.9094 1535.4710 1645.0462 Red. masses -- 4.6877 4.9086 10.4020 Frc consts -- 6.0327 6.8185 16.5853 IR Inten -- 18.4570 35.5805 0.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.41 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.17 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6027 2647.8599 2663.4605 Red. masses -- 10.6802 1.0840 1.0861 Frc consts -- 17.0819 4.4779 4.5395 IR Inten -- 16.6806 51.2356 102.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.35 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5601 2732.0782 2747.7520 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7578 IR Inten -- 65.5848 102.8503 26.3494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4848 2757.7698 2767.2990 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0319 205.8621 130.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.822542449.062852931.60863 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03476 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.09 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.84 1572.43 1603.69 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.68 3832.12 3901.33 3930.85 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136614D-45 -45.864506 -105.606927 Total V=0 0.292637D+17 16.466329 37.915124 Vib (Bot) 0.181546D-59 -59.741013 -137.558766 Vib (Bot) 1 0.738765D+01 0.868506 1.999809 Vib (Bot) 2 0.211031D+01 0.324347 0.746836 Vib (Bot) 3 0.143709D+01 0.157484 0.362621 Vib (Bot) 4 0.874895D+00 -0.058044 -0.133652 Vib (Bot) 5 0.764037D+00 -0.116885 -0.269138 Vib (Bot) 6 0.647887D+00 -0.188500 -0.434038 Vib (Bot) 7 0.548088D+00 -0.261150 -0.601320 Vib (Bot) 8 0.455783D+00 -0.341242 -0.785738 Vib (Bot) 9 0.431410D+00 -0.365109 -0.840695 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375553D+00 -0.425328 -0.979355 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305786 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428042 Vib (V=0) 0.388886D+03 2.589822 5.963286 Vib (V=0) 1 0.790455D+01 0.897877 2.067438 Vib (V=0) 2 0.266874D+01 0.426306 0.981605 Vib (V=0) 3 0.202159D+01 0.305693 0.703883 Vib (V=0) 4 0.150769D+01 0.178312 0.410579 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131839D+01 0.120043 0.276409 Vib (V=0) 7 0.124189D+01 0.094083 0.216634 Vib (V=0) 8 0.117656D+01 0.070615 0.162598 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033615 -0.000042666 0.000031615 2 6 -0.000069966 -0.000014639 -0.000009193 3 6 0.000024850 0.000036056 -0.000014665 4 6 0.000034407 -0.000047383 0.000017592 5 6 -0.000057880 0.000010316 -0.000008610 6 6 0.000017413 0.000054863 -0.000022126 7 1 0.000010479 0.000004984 -0.000004824 8 1 -0.000006343 0.000002850 -0.000005981 9 1 0.000011809 -0.000002806 -0.000004349 10 6 -0.000017421 -0.000014278 0.000025859 11 6 -0.000007443 0.000040635 -0.000009668 12 1 0.000006677 -0.000001902 0.000004437 13 1 -0.000003855 -0.000006532 0.000005871 14 1 -0.000000550 -0.000016913 0.000001990 15 8 0.000033978 -0.000054180 -0.000019944 16 16 -0.000001428 0.000048171 -0.000029087 17 8 -0.000003947 0.000011468 0.000038888 18 1 0.000000151 -0.000014562 0.000009138 19 1 -0.000004543 0.000006519 -0.000006944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069966 RMS 0.000025098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056665 RMS 0.000012050 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52487 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072826 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R2 2.64543 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63350 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.69685 0.00001 0.00000 0.00005 0.00005 2.69690 R18 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R19 3.18891 -0.00006 0.00000 -0.00043 -0.00043 3.18848 R20 2.76663 -0.00004 0.00000 -0.00010 -0.00010 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05699 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00009 -0.00009 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15994 0.00000 0.00000 0.00012 0.00012 2.16006 A12 2.03667 -0.00001 0.00000 -0.00016 -0.00016 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93625 0.00001 0.00000 0.00020 0.00020 1.93645 A20 1.98436 0.00000 0.00000 -0.00011 -0.00011 1.98425 A21 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A23 1.85338 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A25 1.95187 0.00000 0.00000 -0.00003 -0.00003 1.95183 A26 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A27 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90874 0.00001 0.00000 0.00023 0.00023 1.90897 A30 1.88251 0.00000 0.00000 -0.00017 -0.00017 1.88234 A31 2.05557 0.00001 0.00000 0.00045 0.00045 2.05603 A32 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A33 1.87777 -0.00001 0.00000 -0.00010 -0.00010 1.87767 A34 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 D1 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13884 0.00000 0.00000 0.00006 0.00006 -3.13877 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00066 0.00000 0.00000 0.00004 0.00004 0.00070 D5 0.00155 0.00000 0.00000 0.00030 0.00030 0.00185 D6 3.14047 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13794 0.00000 0.00000 0.00032 0.00032 -3.13762 D8 0.00098 0.00000 0.00000 0.00033 0.00033 0.00131 D9 0.00063 -0.00001 0.00000 -0.00049 -0.00049 0.00014 D10 3.12274 -0.00001 0.00000 -0.00078 -0.00078 3.12195 D11 3.13921 -0.00001 0.00000 -0.00054 -0.00054 3.13867 D12 -0.02186 -0.00001 0.00000 -0.00084 -0.00084 -0.02270 D13 -0.00230 0.00001 0.00000 0.00066 0.00066 -0.00164 D14 -3.11414 0.00001 0.00000 0.00073 0.00073 -3.11340 D15 -3.12337 0.00001 0.00000 0.00097 0.00097 -3.12240 D16 0.04798 0.00001 0.00000 0.00104 0.00104 0.04902 D17 0.61578 0.00001 0.00000 -0.00081 -0.00081 0.61497 D18 2.75847 0.00000 0.00000 -0.00093 -0.00093 2.75754 D19 -1.42576 0.00000 0.00000 -0.00104 -0.00104 -1.42680 D20 -2.54608 0.00000 0.00000 -0.00111 -0.00111 -2.54719 D21 -0.40338 0.00000 0.00000 -0.00124 -0.00124 -0.40462 D22 1.69558 0.00000 0.00000 -0.00135 -0.00135 1.69423 D23 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D25 3.11756 0.00000 0.00000 -0.00043 -0.00043 3.11714 D26 -0.02182 0.00000 0.00000 -0.00040 -0.00040 -0.02222 D27 -2.25537 0.00000 0.00000 0.00029 0.00029 -2.25507 D28 -0.23520 0.00000 0.00000 0.00036 0.00036 -0.23484 D29 1.89689 0.00000 0.00000 0.00013 0.00013 1.89702 D30 0.91520 0.00000 0.00000 0.00036 0.00036 0.91557 D31 2.93537 0.00000 0.00000 0.00043 0.00043 2.93580 D32 -1.21573 -0.00001 0.00000 0.00020 0.00020 -1.21553 D33 -0.00328 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D34 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D35 3.13611 0.00000 0.00000 -0.00015 -0.00015 3.13596 D36 -0.00281 0.00000 0.00000 -0.00015 -0.00015 -0.00297 D37 0.79612 0.00000 0.00000 0.00034 0.00034 0.79646 D38 -1.18407 0.00000 0.00000 0.00012 0.00012 -1.18395 D39 2.96092 0.00000 0.00000 0.00041 0.00041 2.96132 D40 0.98072 0.00000 0.00000 0.00019 0.00019 0.98091 D41 -1.32445 0.00000 0.00000 0.00051 0.00051 -1.32395 D42 2.97854 0.00000 0.00000 0.00029 0.00029 2.97883 D43 0.84879 -0.00001 0.00000 -0.00122 -0.00122 0.84757 D44 2.96406 -0.00001 0.00000 -0.00119 -0.00119 2.96288 D45 -1.30827 0.00000 0.00000 -0.00101 -0.00101 -1.30928 D46 -1.06540 0.00001 0.00000 0.00086 0.00086 -1.06454 D47 0.88350 0.00001 0.00000 0.00086 0.00086 0.88435 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002741 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-9.036761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|IA2514|23-Jan-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.884858139,-1.0216085749,0.1846954729|C,-1 .6221782742,-1.3900191512,0.6444605876|C,-0.532142485,-0.5025796559,0. 5493878129|C,-0.7299874576,0.7678350913,-0.0167203862|C,-2.0078340027, 1.1290881723,-0.4795613123|C,-3.0800848511,0.2445769715,-0.3795665213| H,0.9265059855,-2.0414150594,0.9159553207|H,-3.718218024,-1.7180062087 ,0.2622503211|H,-1.4761841884,-2.3772181456,1.0799788221|C,0.783323218 8,-0.955470599,1.0840823048|C,0.3671281613,1.7820171024,-0.1997517833| H,-2.1626077135,2.1120245696,-0.9241429492|H,-4.0645091642,0.535704731 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 14:59:58 2017.