Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7416. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Method 3- Xylylene DA\xylylene_min_pm6(2).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 -3.0568 -1.17024 0.00026 C -1.684 -1.17024 0.00026 C -0.96206 0.05488 0.00026 C -1.67993 1.27875 0.00063 C -3.10135 1.24938 0.00079 C -3.77286 0.0514 0.0005 H 0.78496 -0.45837 -0.86281 H -3.61753 -2.11658 0.00018 H -1.11921 -2.11456 0.00004 C 0.45966 0.08443 0. C -0.95718 2.50348 0.00075 H -3.64859 2.20383 0.00087 H -4.87249 0.02504 0.0006 H -1.27093 3.05302 0.86357 S 1.13169 1.28165 0.00002 O 0.41568 2.50354 0.00048 O 2.09614 1.26444 1.36326 H -1.27128 3.05339 -0.86171 H 0.78529 -0.45858 0.86256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(10,15,17) 105.8848 estimate D2E/DX2 ! ! A33 A(16,15,17) 107.4942 estimate D2E/DX2 ! ! A34 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 121.9148 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -115.5874 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -0.5831 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -122.5059 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -121.1271 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 -3.056804 -1.170236 0.000263 2 6 0 -1.684003 -1.170236 0.000263 3 6 0 -0.962065 0.054885 0.000263 4 6 0 -1.679935 1.278751 0.000633 5 6 0 -3.101351 1.249378 0.000787 6 6 0 -3.772856 0.051403 0.000497 7 1 0 0.784962 -0.458373 -0.862813 8 1 0 -3.617535 -2.116582 0.000183 9 1 0 -1.119214 -2.114558 0.000035 10 6 0 0.459662 0.084428 0.000000 11 6 0 -0.957185 2.503477 0.000748 12 1 0 -3.648592 2.203834 0.000869 13 1 0 -4.872493 0.025036 0.000599 14 1 0 -1.270934 3.053025 0.863568 15 16 0 1.131688 1.281653 0.000016 16 8 0 0.415676 2.503545 0.000475 17 8 0 2.096145 1.264439 1.363258 18 1 0 -1.271277 3.053389 -0.861715 19 1 0 0.785286 -0.458578 0.862563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.055174 4.231468 2.809645 2.427284 3.733954 17 O 5.859887 4.698395 3.559975 4.014440 5.373129 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001779 4.420070 5.742543 5.241433 3.543061 15 S 5.056488 1.972912 5.839788 4.074409 1.372941 16 O 4.853535 3.107185 6.132892 4.866494 2.419517 17 O 6.146034 3.105265 6.777567 4.859478 2.434948 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 2.419968 4.868418 6.134271 3.107422 0.000000 16 O 1.372861 4.075304 5.840183 1.972691 1.416225 17 O 3.565735 5.978341 7.207972 3.845250 1.670000 18 H 1.070000 2.667850 4.783646 1.725283 3.107390 19 H 3.542978 5.243112 5.743459 4.069323 1.972912 16 17 18 19 16 O 0.000000 17 O 2.493298 0.000000 18 H 1.972691 4.414790 0.000000 19 H 3.107085 2.222123 4.420011 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 -2.880498 -1.012246 0.073043 2 6 0 -1.606062 -1.499134 -0.079721 3 6 0 -0.494810 -0.612853 -0.121464 4 6 0 -0.720618 0.782884 -0.002660 5 6 0 -2.050745 1.259615 0.154741 6 6 0 -3.105432 0.380779 0.191440 7 1 0 0.862356 -1.651224 -1.189324 8 1 0 -3.741742 -1.695760 0.105550 9 1 0 -1.421718 -2.579935 -0.172543 10 6 0 0.835657 -1.089528 -0.279003 11 6 0 0.391256 1.668500 -0.044392 12 1 0 -2.215163 2.343652 0.245785 13 1 0 -4.135759 0.746192 0.313077 14 1 0 0.377710 2.232389 0.864863 15 16 0 1.890532 -0.211558 -0.316055 16 8 0 1.665747 1.181673 -0.197431 17 8 0 2.905903 -0.664148 0.930173 18 1 0 0.217786 2.352420 -0.848793 19 1 0 1.022328 -1.771105 0.524432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4577848 0.7512829 0.6072105 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0384758562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.171083995506 A.U. after 23 cycles NFock= 22 Conv=0.24D-08 -V/T= 1.0049 ********************************************************************** 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 -- -1.30810 -1.16008 -1.12688 -1.05009 -0.99316 Alpha occ. eigenvalues -- -0.91906 -0.90193 -0.83505 -0.80893 -0.70949 Alpha occ. eigenvalues -- -0.69064 -0.66965 -0.65721 -0.60935 -0.60410 Alpha occ. eigenvalues -- -0.58386 -0.56183 -0.55306 -0.52026 -0.51000 Alpha occ. eigenvalues -- -0.48675 -0.47227 -0.45419 -0.44781 -0.38499 Alpha occ. eigenvalues -- -0.36669 -0.35504 -0.34071 -0.27520 Alpha virt. eigenvalues -- -0.02090 -0.01595 0.01986 0.04711 0.06598 Alpha virt. eigenvalues -- 0.07241 0.10155 0.10739 0.13103 0.13790 Alpha virt. eigenvalues -- 0.14527 0.14677 0.14888 0.15283 0.16589 Alpha virt. eigenvalues -- 0.17862 0.17931 0.18380 0.18742 0.19826 Alpha virt. eigenvalues -- 0.19859 0.20092 0.20516 0.27303 0.29374 Alpha virt. eigenvalues -- 0.29735 0.31742 0.32234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909101 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136399 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140868 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.721992 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845523 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.809168 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.107026 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843540 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836061 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.698483 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.459004 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.877293 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839281 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.696681 Mulliken charges: 1 1 C -0.119115 2 C -0.184284 3 C 0.090899 4 C -0.092250 5 C -0.136399 6 C -0.140868 7 H 0.278008 8 H 0.154477 9 H 0.159413 10 C -0.809168 11 C -0.107026 12 H 0.156656 13 H 0.156460 14 H 0.163939 15 S 1.301517 16 O -0.459004 17 O -0.877293 18 H 0.160719 19 H 0.303319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035362 2 C -0.024871 3 C 0.090899 4 C -0.092250 5 C 0.020257 6 C 0.015592 10 C -0.227842 11 C 0.217632 15 S 1.301517 16 O -0.459004 17 O -0.877293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7049 Y= 0.3911 Z= -3.6417 Tot= 8.5311 N-N= 3.480384758562D+02 E-N=-6.222140941707D+02 KE=-3.480793490885D+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 -0.017615863 0.000576564 -0.000097060 2 6 0.018417165 0.001234460 -0.000514891 3 6 -0.105370233 -0.006925264 0.000193064 4 6 -0.026550451 -0.081909155 -0.000106272 5 6 0.011696171 0.014692178 -0.000397803 6 6 -0.007842876 -0.015047036 -0.000087248 7 1 0.015067193 -0.040941250 -0.038676626 8 1 0.002437256 0.003932018 0.000116562 9 1 -0.003244651 0.003785937 0.000274465 10 6 -0.158352637 -0.298911631 0.002784884 11 6 -0.044390254 0.064616444 0.007293126 12 1 0.001817471 -0.004314349 0.000130849 13 1 0.004690265 0.000183419 0.000105239 14 1 -0.005106958 0.022592599 0.024849556 15 16 0.409771368 0.241774232 0.056592238 16 8 -0.051509319 0.123271692 -0.006355087 17 8 -0.055368856 -0.000621908 -0.065869243 18 1 -0.002857117 0.022459729 -0.024127372 19 1 0.014312326 -0.050448678 0.043891621 ------------------------------------------------------------------- Cartesian Forces: Max 0.409771368 RMS 0.084372473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.429825113 RMS 0.052313845 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02374 Eigenvalues --- 0.04797 0.05365 0.06326 0.08041 0.08100 Eigenvalues --- 0.08360 0.12391 0.12799 0.12969 0.13323 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20493 Eigenvalues --- 0.22000 0.22495 0.23238 0.23936 0.24548 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38185 Eigenvalues --- 0.39757 0.39831 0.40392 0.41547 0.42256 Eigenvalues --- 0.42750 0.48484 0.49242 0.49801 1.07743 Eigenvalues --- 1.34599 RFO step: Lambda=-2.27268286D-01 EMin= 1.80443381D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.04236149 RMS(Int)= 0.00054027 Iteration 2 RMS(Cart)= 0.00055645 RMS(Int)= 0.00022004 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00817 0.00000 0.00910 0.00915 2.60337 R2 2.67590 -0.01153 0.00000 -0.00847 -0.00839 2.66752 R3 2.07869 -0.00463 0.00000 -0.00523 -0.00523 2.07346 R4 2.68721 -0.00379 0.00000 -0.00420 -0.00423 2.68298 R5 2.07933 -0.00491 0.00000 -0.00556 -0.00556 2.07377 R6 2.68127 0.02575 0.00000 0.00747 0.00697 2.68824 R7 2.68725 0.09628 0.00000 0.09910 0.09904 2.78630 R8 2.68666 -0.00345 0.00000 -0.00558 -0.00563 2.68103 R9 2.68735 0.10552 0.00000 0.08452 0.08416 2.77151 R10 2.59524 0.00986 0.00000 0.00908 0.00911 2.60435 R11 2.07909 -0.00465 0.00000 -0.00525 -0.00525 2.07384 R12 2.07861 -0.00469 0.00000 -0.00530 -0.00530 2.07331 R13 2.02201 0.05654 0.00000 0.06011 0.06011 2.08212 R14 2.59448 0.42983 0.00000 0.17546 0.17582 2.77030 R15 2.02201 0.06534 0.00000 0.06947 0.06947 2.09148 R16 2.02201 0.03314 0.00000 0.03523 0.03523 2.05724 R17 2.59433 0.07712 0.00000 0.06356 0.06363 2.65796 R18 2.02201 0.03183 0.00000 0.03384 0.03384 2.05585 R19 2.67628 0.17290 0.00000 0.08856 0.08897 2.76524 R20 3.15584 -0.08574 0.00000 -0.08747 -0.08747 3.06837 A1 2.10096 -0.00247 0.00000 -0.00263 -0.00262 2.09834 A2 2.10570 0.00114 0.00000 0.00116 0.00115 2.10685 A3 2.07652 0.00133 0.00000 0.00147 0.00147 2.07799 A4 2.10330 0.00522 0.00000 0.00364 0.00354 2.10683 A5 2.10981 -0.00348 0.00000 -0.00326 -0.00321 2.10660 A6 2.07008 -0.00173 0.00000 -0.00038 -0.00033 2.06975 A7 2.07862 0.00035 0.00000 -0.00046 -0.00040 2.07821 A8 2.12407 -0.02243 0.00000 -0.01507 -0.01465 2.10942 A9 2.08050 0.02208 0.00000 0.01553 0.01505 2.09555 A10 2.08061 -0.01326 0.00000 -0.00454 -0.00434 2.07627 A11 2.07798 0.05384 0.00000 0.02616 0.02539 2.10337 A12 2.12459 -0.04058 0.00000 -0.02163 -0.02105 2.10354 A13 2.10235 0.01020 0.00000 0.00570 0.00556 2.10791 A14 2.07073 -0.00451 0.00000 -0.00188 -0.00181 2.06893 A15 2.11010 -0.00569 0.00000 -0.00382 -0.00375 2.10635 A16 2.10053 -0.00004 0.00000 -0.00172 -0.00173 2.09880 A17 2.07699 0.00010 0.00000 0.00098 0.00099 2.07798 A18 2.10566 -0.00005 0.00000 0.00074 0.00074 2.10641 A19 1.86875 0.00484 0.00000 -0.00484 -0.00491 1.86384 A20 2.10307 -0.02941 0.00000 -0.00755 -0.00725 2.09581 A21 1.86875 -0.00073 0.00000 -0.01396 -0.01404 1.85471 A22 1.86875 0.01422 0.00000 0.01408 0.01394 1.88269 A23 1.87557 -0.01164 0.00000 -0.01926 -0.01952 1.85605 A24 1.86875 0.02301 0.00000 0.02895 0.02886 1.89761 A25 1.86853 0.00379 0.00000 0.01984 0.01984 1.88838 A26 2.10398 0.01008 0.00000 -0.02766 -0.02802 2.07596 A27 1.86853 0.00574 0.00000 0.02074 0.02074 1.88927 A28 1.86853 -0.00734 0.00000 0.00022 0.00048 1.86901 A29 1.87543 -0.00296 0.00000 -0.00645 -0.00674 1.86869 A30 1.86853 -0.01054 0.00000 -0.00567 -0.00545 1.86308 A31 2.10005 -0.08396 0.00000 -0.05862 -0.05791 2.04214 A32 1.84804 0.01424 0.00000 0.00160 0.00110 1.84914 A33 1.87613 0.02364 0.00000 0.01316 0.01235 1.88848 A34 2.10080 0.02737 0.00000 0.05213 0.05271 2.15351 D1 -0.00019 -0.00014 0.00000 -0.00024 -0.00024 -0.00043 D2 -3.14154 -0.00023 0.00000 -0.00068 -0.00068 3.14096 D3 3.14151 0.00003 0.00000 0.00020 0.00020 -3.14148 D4 0.00016 -0.00006 0.00000 -0.00024 -0.00024 -0.00008 D5 -0.00005 -0.00008 0.00000 -0.00009 -0.00009 -0.00014 D6 -3.14148 0.00017 0.00000 0.00037 0.00037 -3.14111 D7 3.14144 -0.00025 0.00000 -0.00052 -0.00052 3.14092 D8 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D9 0.00030 0.00029 0.00000 0.00045 0.00045 0.00075 D10 -3.14138 -0.00028 0.00000 -0.00099 -0.00098 3.14083 D11 -3.14153 0.00038 0.00000 0.00088 0.00088 -3.14065 D12 -0.00002 -0.00018 0.00000 -0.00055 -0.00055 -0.00057 D13 -0.00017 -0.00022 0.00000 -0.00034 -0.00034 -0.00051 D14 3.14150 -0.00081 0.00000 -0.00096 -0.00100 3.14050 D15 3.14150 0.00033 0.00000 0.00106 0.00108 -3.14060 D16 -0.00001 -0.00025 0.00000 0.00044 0.00042 0.00041 D17 1.00361 -0.00529 0.00000 -0.01473 -0.01471 0.98890 D18 -3.14158 -0.00314 0.00000 -0.00526 -0.00528 3.13632 D19 -1.00359 0.00613 0.00000 0.01652 0.01647 -0.98713 D20 -2.13806 -0.00586 0.00000 -0.01616 -0.01615 -2.15421 D21 -0.00007 -0.00371 0.00000 -0.00669 -0.00673 -0.00680 D22 2.13792 0.00556 0.00000 0.01508 0.01502 2.15294 D23 -0.00007 0.00001 0.00000 0.00002 0.00002 -0.00005 D24 -3.14138 -0.00019 0.00000 -0.00031 -0.00031 3.14149 D25 3.14145 0.00061 0.00000 0.00067 0.00068 -3.14106 D26 0.00014 0.00041 0.00000 0.00033 0.00034 0.00048 D27 -2.13815 0.00104 0.00000 0.00635 0.00659 -2.13156 D28 0.00003 0.00178 0.00000 0.00394 0.00396 0.00399 D29 2.13820 -0.00013 0.00000 -0.00576 -0.00596 2.13225 D30 1.00352 0.00044 0.00000 0.00570 0.00593 1.00944 D31 -3.14149 0.00119 0.00000 0.00330 0.00330 -3.13819 D32 -1.00331 -0.00073 0.00000 -0.00640 -0.00662 -1.00994 D33 0.00018 0.00014 0.00000 0.00019 0.00020 0.00038 D34 -3.14158 -0.00011 0.00000 -0.00027 -0.00027 3.14134 D35 3.14149 0.00035 0.00000 0.00054 0.00054 -3.14116 D36 -0.00027 0.00010 0.00000 0.00008 0.00008 -0.00019 D37 0.00015 0.00610 0.00000 0.00856 0.00834 0.00848 D38 2.12781 -0.00829 0.00000 -0.01325 -0.01304 2.11478 D39 2.13814 0.00374 0.00000 0.00891 0.00862 2.14676 D40 -2.01738 -0.01066 0.00000 -0.01290 -0.01275 -2.03013 D41 -2.13784 0.00828 0.00000 0.00747 0.00729 -2.13055 D42 -0.01018 -0.00611 0.00000 -0.01434 -0.01408 -0.02426 D43 0.00005 0.00056 0.00000 -0.00220 -0.00209 -0.00204 D44 2.13823 0.00667 0.00000 0.00485 0.00490 2.14313 D45 -2.13813 -0.00536 0.00000 -0.00521 -0.00522 -2.14335 D46 -0.00014 -0.00456 0.00000 -0.00412 -0.00403 -0.00416 D47 -2.11407 0.01592 0.00000 0.02449 0.02447 -2.08960 Item Value Threshold Converged? Maximum Force 0.429825 0.000450 NO RMS Force 0.052314 0.000300 NO Maximum Displacement 0.179038 0.001800 NO RMS Displacement 0.042261 0.001200 NO Predicted change in Energy=-1.091120D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080563 -1.180255 -0.004432 2 6 0 -1.702924 -1.179305 -0.001376 3 6 0 -0.978646 0.041829 0.001470 4 6 0 -1.695382 1.270633 0.002063 5 6 0 -3.113759 1.238634 -0.000841 6 6 0 -3.792016 0.038932 -0.004246 7 1 0 0.818485 -0.531490 -0.874974 8 1 0 -3.640318 -2.123962 -0.006521 9 1 0 -1.142019 -2.122518 -0.000904 10 6 0 0.495785 0.046656 0.005705 11 6 0 -0.979178 2.550479 0.006354 12 1 0 -3.659705 2.190628 -0.000265 13 1 0 -4.888918 0.015835 -0.006253 14 1 0 -1.295350 3.114031 0.882476 15 16 0 1.226431 1.317578 0.001908 16 8 0 0.427334 2.543422 0.004963 17 8 0 2.145421 1.307866 1.340491 18 1 0 -1.290670 3.118077 -0.867916 19 1 0 0.805171 -0.538392 0.892789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377642 0.000000 3 C 2.431373 1.419773 0.000000 4 C 2.815248 2.449952 1.422557 0.000000 5 C 2.419119 2.799443 2.447663 1.418741 0.000000 6 C 1.411589 2.418350 2.813377 2.431667 1.378162 7 H 4.047383 2.745969 2.080031 3.215022 4.399999 8 H 1.097230 2.155434 3.431503 3.912304 3.403578 9 H 2.155418 1.097391 2.170506 3.437979 3.896807 10 C 3.780962 2.517410 1.474445 2.509849 3.801271 11 C 4.281858 3.799362 2.508654 1.466619 2.505479 12 H 3.420274 3.896850 3.435901 2.169092 1.097429 13 H 2.168129 3.402784 3.910366 3.431219 2.155564 14 H 4.734394 4.402277 3.211681 2.081651 2.757531 15 S 4.978896 3.849098 2.547529 2.922190 4.340909 16 O 5.115779 4.289141 2.869627 2.475060 3.773837 17 O 5.942261 4.774556 3.627068 4.067498 5.427977 18 H 4.735502 4.403219 3.211930 2.081755 2.758220 19 H 4.039297 2.738767 2.076803 3.212278 4.394816 6 7 8 9 10 6 C 0.000000 7 H 4.726550 0.000000 8 H 2.168208 4.813637 0.000000 9 H 3.419703 2.671881 2.498306 0.000000 10 C 4.287820 1.101809 4.671090 2.718044 0.000000 11 C 3.770947 3.675168 5.378868 4.675839 2.905967 12 H 2.155764 5.313118 4.314638 4.994194 4.675975 13 H 1.097147 5.799025 2.477445 4.314144 5.384804 14 H 4.059046 4.565824 5.807388 5.312751 3.658644 15 S 5.178783 2.086718 5.960664 4.176581 1.465981 16 O 4.906677 3.222168 6.191154 4.922794 2.497704 17 O 6.218655 3.170532 6.860515 4.937017 2.468523 18 H 4.060024 4.215201 5.808771 5.313911 3.658997 19 H 4.719334 1.767827 4.804702 2.664525 1.106761 11 12 13 14 15 11 C 0.000000 12 H 2.704581 0.000000 13 H 4.659469 2.498145 0.000000 14 H 1.088645 2.687393 4.827255 0.000000 15 S 2.526811 4.963521 6.252368 3.219009 0.000000 16 O 1.406531 4.102241 5.886541 2.015754 1.463304 17 O 3.617613 6.022987 7.277705 3.912915 1.623712 18 H 1.087908 2.687993 4.828432 1.750403 3.214684 19 H 3.675703 5.308504 5.791209 4.213370 2.101370 16 17 18 19 16 O 0.000000 17 O 2.502410 0.000000 18 H 2.010892 4.467734 0.000000 19 H 3.229330 2.324947 4.567538 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 -2.927491 -1.008084 0.072125 2 6 0 -1.648890 -1.500308 -0.072069 3 6 0 -0.534188 -0.621990 -0.113912 4 6 0 -0.753681 0.779209 -0.003759 5 6 0 -2.081313 1.257074 0.144108 6 6 0 -3.145607 0.382292 0.181051 7 1 0 0.846291 -1.743364 -1.192489 8 1 0 -3.788959 -1.686857 0.104573 9 1 0 -1.470355 -2.579755 -0.156849 10 6 0 0.835715 -1.145310 -0.267177 11 6 0 0.374939 1.715022 -0.041728 12 1 0 -2.242694 2.339282 0.228567 13 1 0 -4.171711 0.753370 0.295686 14 1 0 0.364721 2.297434 0.877966 15 16 0 1.973771 -0.222464 -0.314968 16 8 0 1.677023 1.205289 -0.193643 17 8 0 2.943218 -0.645479 0.916970 18 1 0 0.213014 2.410882 -0.862156 19 1 0 0.990515 -1.857489 0.565745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4040286 0.7243463 0.5855892 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 344.4262129151 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002588 0.000611 -0.000101 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556987964013E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0016 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 -0.013232783 0.001100408 -0.000085633 2 6 0.018376816 0.003779606 -0.000412376 3 6 -0.048487710 0.006432317 0.000034046 4 6 -0.002020873 -0.048200918 -0.000208016 5 6 0.012412178 0.012907778 -0.000236296 6 6 -0.005797241 -0.011539359 -0.000095500 7 1 0.006289211 -0.021797555 -0.016346092 8 1 0.002191202 0.002704365 0.000093862 9 1 -0.002609995 0.002667727 0.000210979 10 6 -0.126791179 -0.199770434 0.004390243 11 6 -0.027809485 0.027811286 0.007075099 12 1 0.000944017 -0.003237965 0.000104279 13 1 0.003503954 0.000552475 0.000081411 14 1 -0.000160496 0.011394679 0.013686946 15 16 0.289848077 0.146124058 0.052007710 16 8 -0.064937188 0.085837495 -0.006563956 17 8 -0.048588955 -0.001972189 -0.058874772 18 1 0.001550620 0.011601240 -0.013325724 19 1 0.005319831 -0.026395015 0.018463789 ------------------------------------------------------------------- Cartesian Forces: Max 0.289848077 RMS 0.057946416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272880398 RMS 0.033016779 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.09D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1300D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07340492 RMS(Int)= 0.01485806 Iteration 2 RMS(Cart)= 0.01911554 RMS(Int)= 0.00125784 Iteration 3 RMS(Cart)= 0.00015119 RMS(Int)= 0.00125331 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00125331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60337 0.00613 0.01830 0.00000 0.01857 2.62194 R2 2.66752 -0.00865 -0.01677 0.00000 -0.01631 2.65121 R3 2.07346 -0.00344 -0.01045 0.00000 -0.01045 2.06301 R4 2.68298 -0.00759 -0.00846 0.00000 -0.00864 2.67434 R5 2.07377 -0.00363 -0.01111 0.00000 -0.01111 2.06265 R6 2.68824 0.00397 0.01394 0.00000 0.01125 2.69950 R7 2.78630 0.03219 0.19809 0.00000 0.19766 2.98395 R8 2.68103 -0.00628 -0.01126 0.00000 -0.01153 2.66951 R9 2.77151 0.04555 0.16832 0.00000 0.16638 2.93788 R10 2.60435 0.00689 0.01822 0.00000 0.01841 2.62276 R11 2.07384 -0.00328 -0.01051 0.00000 -0.01051 2.06333 R12 2.07331 -0.00351 -0.01061 0.00000 -0.01061 2.06270 R13 2.08212 0.02635 0.12022 0.00000 0.12022 2.20234 R14 2.77030 0.27288 0.35164 0.00000 0.35348 3.12378 R15 2.09148 0.03024 0.13894 0.00000 0.13894 2.23041 R16 2.05724 0.01696 0.07047 0.00000 0.07047 2.12771 R17 2.65796 0.02889 0.12725 0.00000 0.12766 2.78562 R18 2.05585 0.01632 0.06768 0.00000 0.06768 2.12353 R19 2.76524 0.12314 0.17793 0.00000 0.18001 2.94525 R20 3.06837 -0.07602 -0.17494 0.00000 -0.17494 2.89343 A1 2.09834 -0.00279 -0.00525 0.00000 -0.00520 2.09314 A2 2.10685 0.00087 0.00231 0.00000 0.00228 2.10914 A3 2.07799 0.00192 0.00294 0.00000 0.00292 2.08091 A4 2.10683 0.00274 0.00708 0.00000 0.00646 2.11330 A5 2.10660 -0.00228 -0.00642 0.00000 -0.00611 2.10049 A6 2.06975 -0.00046 -0.00066 0.00000 -0.00035 2.06940 A7 2.07821 0.00215 -0.00080 0.00000 -0.00044 2.07777 A8 2.10942 -0.01905 -0.02931 0.00000 -0.02687 2.08255 A9 2.09555 0.01689 0.03011 0.00000 0.02731 2.12286 A10 2.07627 -0.00616 -0.00868 0.00000 -0.00764 2.06863 A11 2.10337 0.03534 0.05078 0.00000 0.04647 2.14984 A12 2.10354 -0.02919 -0.04210 0.00000 -0.03883 2.06471 A13 2.10791 0.00573 0.01112 0.00000 0.01032 2.11823 A14 2.06893 -0.00204 -0.00361 0.00000 -0.00321 2.06571 A15 2.10635 -0.00368 -0.00751 0.00000 -0.00711 2.09924 A16 2.09880 -0.00167 -0.00346 0.00000 -0.00351 2.09529 A17 2.07798 0.00133 0.00197 0.00000 0.00200 2.07997 A18 2.10641 0.00034 0.00149 0.00000 0.00151 2.10792 A19 1.86384 0.00296 -0.00982 0.00000 -0.01018 1.85366 A20 2.09581 -0.01701 -0.01451 0.00000 -0.01299 2.08282 A21 1.85471 -0.00061 -0.02809 0.00000 -0.02854 1.82616 A22 1.88269 0.00850 0.02789 0.00000 0.02716 1.90985 A23 1.85605 -0.00775 -0.03904 0.00000 -0.04052 1.81553 A24 1.89761 0.01393 0.05773 0.00000 0.05725 1.95487 A25 1.88838 0.00260 0.03968 0.00000 0.03962 1.92799 A26 2.07596 0.00715 -0.05604 0.00000 -0.05800 2.01796 A27 1.88927 0.00434 0.04147 0.00000 0.04127 1.93054 A28 1.86901 -0.00590 0.00096 0.00000 0.00254 1.87155 A29 1.86869 -0.00044 -0.01348 0.00000 -0.01518 1.85351 A30 1.86308 -0.00854 -0.01090 0.00000 -0.00952 1.85357 A31 2.04214 -0.05889 -0.11582 0.00000 -0.11150 1.93064 A32 1.84914 0.00657 0.00221 0.00000 -0.00047 1.84868 A33 1.88848 0.01679 0.02470 0.00000 0.01997 1.90845 A34 2.15351 0.01648 0.10542 0.00000 0.10847 2.26198 D1 -0.00043 -0.00013 -0.00048 0.00000 -0.00047 -0.00090 D2 3.14096 -0.00019 -0.00136 0.00000 -0.00133 3.13963 D3 -3.14148 0.00001 0.00040 0.00000 0.00039 -3.14108 D4 -0.00008 -0.00005 -0.00048 0.00000 -0.00046 -0.00055 D5 -0.00014 -0.00008 -0.00018 0.00000 -0.00019 -0.00033 D6 -3.14111 0.00014 0.00073 0.00000 0.00073 -3.14039 D7 3.14092 -0.00021 -0.00104 0.00000 -0.00104 3.13987 D8 -0.00006 0.00001 -0.00013 0.00000 -0.00012 -0.00018 D9 0.00075 0.00027 0.00091 0.00000 0.00093 0.00168 D10 3.14083 -0.00024 -0.00195 0.00000 -0.00190 3.13893 D11 -3.14065 0.00033 0.00176 0.00000 0.00177 -3.13888 D12 -0.00057 -0.00018 -0.00109 0.00000 -0.00106 -0.00162 D13 -0.00051 -0.00020 -0.00068 0.00000 -0.00071 -0.00122 D14 3.14050 -0.00079 -0.00199 0.00000 -0.00215 3.13836 D15 -3.14060 0.00034 0.00215 0.00000 0.00223 -3.13837 D16 0.00041 -0.00025 0.00085 0.00000 0.00080 0.00121 D17 0.98890 -0.00392 -0.02941 0.00000 -0.02924 0.95966 D18 3.13632 -0.00218 -0.01057 0.00000 -0.01067 3.12565 D19 -0.98713 0.00383 0.03294 0.00000 0.03262 -0.95450 D20 -2.15421 -0.00445 -0.03230 0.00000 -0.03217 -2.18638 D21 -0.00680 -0.00270 -0.01346 0.00000 -0.01360 -0.02040 D22 2.15294 0.00330 0.03005 0.00000 0.02970 2.18264 D23 -0.00005 0.00000 0.00005 0.00000 0.00007 0.00002 D24 3.14149 -0.00017 -0.00063 0.00000 -0.00063 3.14086 D25 -3.14106 0.00057 0.00136 0.00000 0.00140 -3.13966 D26 0.00048 0.00040 0.00068 0.00000 0.00071 0.00119 D27 -2.13156 0.00205 0.01318 0.00000 0.01457 -2.11699 D28 0.00399 0.00156 0.00793 0.00000 0.00800 0.01199 D29 2.13225 -0.00107 -0.01191 0.00000 -0.01314 2.11910 D30 1.00944 0.00146 0.01185 0.00000 0.01315 1.02259 D31 -3.13819 0.00097 0.00660 0.00000 0.00658 -3.13161 D32 -1.00994 -0.00166 -0.01325 0.00000 -0.01457 -1.02450 D33 0.00038 0.00014 0.00039 0.00000 0.00039 0.00077 D34 3.14134 -0.00008 -0.00053 0.00000 -0.00054 3.14080 D35 -3.14116 0.00032 0.00108 0.00000 0.00110 -3.14006 D36 -0.00019 0.00009 0.00016 0.00000 0.00017 -0.00003 D37 0.00848 0.00420 0.01667 0.00000 0.01530 0.02379 D38 2.11478 -0.00652 -0.02607 0.00000 -0.02480 2.08998 D39 2.14676 0.00309 0.01724 0.00000 0.01553 2.16229 D40 -2.03013 -0.00763 -0.02551 0.00000 -0.02457 -2.05470 D41 -2.13055 0.00559 0.01458 0.00000 0.01350 -2.11705 D42 -0.02426 -0.00513 -0.02816 0.00000 -0.02660 -0.05086 D43 -0.00204 0.00062 -0.00418 0.00000 -0.00369 -0.00574 D44 2.14313 0.00426 0.00980 0.00000 0.00999 2.15311 D45 -2.14335 -0.00306 -0.01044 0.00000 -0.01065 -2.15400 D46 -0.00416 -0.00329 -0.00805 0.00000 -0.00746 -0.01162 D47 -2.08960 0.01440 0.04894 0.00000 0.04855 -2.04105 Item Value Threshold Converged? Maximum Force 0.272880 0.000450 NO RMS Force 0.033017 0.000300 NO Maximum Displacement 0.360240 0.001800 NO RMS Displacement 0.083639 0.001200 NO Predicted change in Energy=-6.298114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126514 -1.199670 -0.013835 2 6 0 -1.739081 -1.196093 -0.004268 3 6 0 -1.011609 0.017789 0.004164 4 6 0 -1.726257 1.254691 0.004824 5 6 0 -3.138388 1.217880 -0.004521 6 6 0 -3.829617 0.014390 -0.014158 7 1 0 0.882197 -0.676418 -0.896068 8 1 0 -3.683792 -2.138398 -0.019842 9 1 0 -1.185150 -2.136597 -0.002110 10 6 0 0.566739 -0.026698 0.018574 11 6 0 -1.025220 2.642259 0.017962 12 1 0 -3.681861 2.164882 -0.003291 13 1 0 -4.920996 -0.002801 -0.020588 14 1 0 -1.344185 3.235960 0.919908 15 16 0 1.417062 1.390800 0.005454 16 8 0 0.448548 2.611870 0.014019 17 8 0 2.248435 1.393788 1.291219 18 1 0 -1.328747 3.247330 -0.878985 19 1 0 0.837617 -0.696286 0.952034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387471 0.000000 3 C 2.440359 1.415201 0.000000 4 C 2.825767 2.450834 1.428512 0.000000 5 C 2.417597 2.790219 2.442024 1.412642 0.000000 6 C 1.402960 2.415721 2.818069 2.441891 1.387904 7 H 4.137861 2.817174 2.208811 3.368207 4.533026 8 H 1.091698 2.161038 3.433698 3.917347 3.400338 9 H 2.155658 1.091509 2.161374 3.434193 3.881708 10 C 3.875181 2.585500 1.579041 2.626780 3.908641 11 C 4.379140 3.904233 2.624542 1.554661 2.548497 12 H 3.410093 3.882080 3.426414 2.157059 1.091869 13 H 2.157013 3.398352 3.909520 3.433408 2.160559 14 H 4.870666 4.544572 3.362413 2.215578 2.854186 15 S 5.230200 4.080851 2.789911 3.146264 4.558741 16 O 5.225867 4.391655 2.976813 2.563551 3.848332 17 O 6.108950 4.928087 3.765338 4.179992 5.543261 18 H 4.874040 4.547253 3.363104 2.215794 2.856248 19 H 4.111038 2.793508 2.197270 3.358119 4.515268 6 7 8 9 10 6 C 0.000000 7 H 4.843157 0.000000 8 H 2.157728 4.873748 0.000000 9 H 3.408826 2.684253 2.498706 0.000000 10 C 4.396669 1.165427 4.746342 2.742484 0.000000 11 C 3.843354 3.935392 5.470294 4.781574 3.107679 12 H 2.155589 5.449832 4.303312 4.973559 4.780597 13 H 1.091534 5.907392 2.468085 4.302322 5.487927 14 H 4.174729 4.853994 5.936381 5.453420 3.887027 15 S 5.424253 2.317804 6.202789 4.383389 1.653035 16 O 5.005036 3.439353 6.296223 5.021671 2.641218 17 O 6.367845 3.307050 7.027555 5.091741 2.542736 18 H 4.177820 4.503817 5.940575 5.456758 3.888154 19 H 4.818885 1.848746 4.844313 2.660164 1.180284 11 12 13 14 15 11 C 0.000000 12 H 2.699275 0.000000 13 H 4.709024 2.496919 0.000000 14 H 1.125934 2.732075 4.916064 0.000000 15 S 2.744275 5.157354 6.489513 3.444608 0.000000 16 O 1.474087 4.154561 5.972413 2.103334 1.558558 17 O 3.727825 6.118722 7.421054 4.054428 1.531137 18 H 1.123723 2.734169 4.919803 1.798995 3.430511 19 H 3.935548 5.433655 5.881202 4.497094 2.363831 16 17 18 19 16 O 0.000000 17 O 2.520824 0.000000 18 H 2.088072 4.576203 0.000000 19 H 3.460512 2.544379 4.857764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018411 -1.003401 0.068759 2 6 0 -1.730407 -1.503353 -0.058390 3 6 0 -0.611430 -0.637892 -0.099169 4 6 0 -0.821260 0.771994 -0.005132 5 6 0 -2.144293 1.249960 0.124055 6 6 0 -3.225980 0.381099 0.160257 7 1 0 0.813323 -1.922192 -1.194382 8 1 0 -3.878795 -1.674632 0.100284 9 1 0 -1.560870 -2.579348 -0.128284 10 6 0 0.836345 -1.252010 -0.241206 11 6 0 0.337150 1.808402 -0.035401 12 1 0 -2.301474 2.328031 0.196411 13 1 0 -4.244313 0.760934 0.261098 14 1 0 0.335351 2.428405 0.904450 15 16 0 2.141832 -0.240451 -0.311757 16 8 0 1.691597 1.246276 -0.185129 17 8 0 3.022710 -0.607404 0.885648 18 1 0 0.200950 2.529177 -0.886685 19 1 0 0.921788 -2.022932 0.648428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032325 0.6741048 0.5453542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7999841488 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004581 0.001091 -0.000808 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344290110782E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004643659 0.001808314 -0.000025369 2 6 0.017307317 0.008056258 -0.000216658 3 6 0.024189758 0.020234911 0.000235546 4 6 0.026317611 0.000442629 0.000132948 5 6 0.012789598 0.009431356 -0.000024553 6 6 -0.001798701 -0.004637748 -0.000056465 7 1 -0.006313801 0.011560269 0.018478724 8 1 0.001693062 0.000255949 0.000047497 9 1 -0.001315544 0.000410997 0.000098003 10 6 -0.084119841 -0.092864998 0.003836041 11 6 -0.001718899 -0.020900602 0.005711722 12 1 -0.000817068 -0.001117433 0.000055564 13 1 0.001088505 0.001315610 0.000034938 14 1 0.008551859 -0.008146609 -0.005416042 15 16 0.103575930 0.032021438 0.032048399 16 8 -0.072516352 0.038474571 -0.007120001 17 8 -0.026242854 -0.003029025 -0.032218333 18 1 0.008893316 -0.007604375 0.005076621 19 1 -0.004920237 0.014288489 -0.020678581 ------------------------------------------------------------------- Cartesian Forces: Max 0.103575930 RMS 0.026937012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072277967 RMS 0.013518828 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02199 0.02288 0.02396 Eigenvalues --- 0.04708 0.05468 0.06484 0.07940 0.08466 Eigenvalues --- 0.08959 0.12302 0.12471 0.12981 0.13016 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.18816 Eigenvalues --- 0.22000 0.22511 0.23158 0.23962 0.24515 Eigenvalues --- 0.24911 0.33609 0.33654 0.33672 0.33685 Eigenvalues --- 0.35135 0.37230 0.37230 0.37231 0.38117 Eigenvalues --- 0.39323 0.39841 0.40683 0.42041 0.42565 Eigenvalues --- 0.45032 0.48476 0.49772 0.51921 0.66894 Eigenvalues --- 1.15835 RFO step: Lambda=-3.57524745D-02 EMin= 1.80483843D-02 Quartic linear search produced a step of 0.14209. Iteration 1 RMS(Cart)= 0.03720089 RMS(Int)= 0.00094390 Iteration 2 RMS(Cart)= 0.00118606 RMS(Int)= 0.00045776 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00045776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62194 0.00159 0.00264 0.00645 0.00911 2.63105 R2 2.65121 -0.00324 -0.00232 -0.00409 -0.00639 2.64482 R3 2.06301 -0.00108 -0.00149 -0.00377 -0.00526 2.05775 R4 2.67434 -0.01391 -0.00123 -0.03546 -0.03667 2.63767 R5 2.06265 -0.00102 -0.00158 -0.00362 -0.00520 2.05745 R6 2.69950 -0.02396 0.00160 -0.06982 -0.06864 2.63086 R7 2.98395 -0.05249 0.02809 -0.10883 -0.08080 2.90316 R8 2.66951 -0.01010 -0.00164 -0.02704 -0.02870 2.64081 R9 2.93788 -0.03484 0.02364 -0.08128 -0.05804 2.87984 R10 2.62276 0.00136 0.00262 0.00556 0.00817 2.63092 R11 2.06333 -0.00056 -0.00149 -0.00225 -0.00374 2.05959 R12 2.06270 -0.00111 -0.00151 -0.00385 -0.00535 2.05735 R13 2.20234 -0.02266 0.01708 -0.05232 -0.03524 2.16710 R14 3.12378 0.07228 0.05023 0.08398 0.13457 3.25836 R15 2.23041 -0.02559 0.01974 -0.05874 -0.03900 2.19142 R16 2.12771 -0.01106 0.01001 -0.02499 -0.01498 2.11273 R17 2.78562 -0.03796 0.01814 -0.06687 -0.04870 2.73692 R18 2.12353 -0.01055 0.00962 -0.02381 -0.01420 2.10933 R19 2.94525 0.04484 0.02558 0.05804 0.08398 3.02923 R20 2.89343 -0.04131 -0.02486 -0.11251 -0.13737 2.75606 A1 2.09314 -0.00294 -0.00074 -0.00522 -0.00604 2.08711 A2 2.10914 0.00010 0.00032 -0.00502 -0.00466 2.10448 A3 2.08091 0.00284 0.00041 0.01024 0.01069 2.09160 A4 2.11330 -0.00113 0.00092 -0.00856 -0.00772 2.10557 A5 2.10049 -0.00039 -0.00087 -0.00117 -0.00200 2.09849 A6 2.06940 0.00152 -0.00005 0.00973 0.00972 2.07912 A7 2.07777 0.00551 -0.00006 0.01655 0.01661 2.09438 A8 2.08255 -0.01446 -0.00382 -0.03785 -0.04138 2.04117 A9 2.12286 0.00896 0.00388 0.02127 0.02471 2.14757 A10 2.06863 0.00269 -0.00109 0.01376 0.01296 2.08159 A11 2.14984 0.01287 0.00660 0.01932 0.02514 2.17498 A12 2.06471 -0.01556 -0.00552 -0.03308 -0.03811 2.02661 A13 2.11823 -0.00064 0.00147 -0.00817 -0.00684 2.11139 A14 2.06571 0.00162 -0.00046 0.01146 0.01107 2.07678 A15 2.09924 -0.00099 -0.00101 -0.00329 -0.00423 2.09501 A16 2.09529 -0.00348 -0.00050 -0.00837 -0.00897 2.08632 A17 2.07997 0.00308 0.00028 0.01166 0.01199 2.09196 A18 2.10792 0.00040 0.00021 -0.00329 -0.00302 2.10490 A19 1.85366 0.00154 -0.00145 0.00138 -0.00039 1.85327 A20 2.08282 -0.00411 -0.00185 0.00158 0.00016 2.08298 A21 1.82616 0.00146 -0.00406 -0.00236 -0.00639 1.81977 A22 1.90985 0.00136 0.00386 0.00564 0.00947 1.91932 A23 1.81553 -0.00108 -0.00576 -0.00829 -0.01418 1.80134 A24 1.95487 0.00114 0.00814 0.00037 0.00826 1.96313 A25 1.92799 -0.00105 0.00563 0.01533 0.02064 1.94863 A26 2.01796 0.01002 -0.00824 0.00418 -0.00441 2.01354 A27 1.93054 -0.00027 0.00586 0.01038 0.01571 1.94625 A28 1.87155 -0.00637 0.00036 -0.02840 -0.02782 1.84373 A29 1.85351 0.00473 -0.00216 0.03937 0.03608 1.88959 A30 1.85357 -0.00765 -0.00135 -0.03999 -0.04113 1.81244 A31 1.93064 -0.02360 -0.01584 -0.05594 -0.07146 1.85918 A32 1.84868 -0.00101 -0.00007 -0.02728 -0.02841 1.82026 A33 1.90845 0.00736 0.00284 0.00978 0.00945 1.91790 A34 2.26198 -0.00417 0.01541 0.00936 0.02540 2.28738 D1 -0.00090 -0.00009 -0.00007 -0.00112 -0.00112 -0.00203 D2 3.13963 -0.00010 -0.00019 -0.00238 -0.00250 3.13713 D3 -3.14108 -0.00002 0.00006 0.00025 0.00033 -3.14075 D4 -0.00055 -0.00003 -0.00007 -0.00101 -0.00105 -0.00160 D5 -0.00033 -0.00006 -0.00003 -0.00055 -0.00057 -0.00090 D6 -3.14039 0.00008 0.00010 0.00106 0.00115 -3.13924 D7 3.13987 -0.00013 -0.00015 -0.00191 -0.00202 3.13785 D8 -0.00018 0.00001 -0.00002 -0.00030 -0.00031 -0.00049 D9 0.00168 0.00021 0.00013 0.00235 0.00242 0.00410 D10 3.13893 -0.00015 -0.00027 -0.00469 -0.00484 3.13410 D11 -3.13888 0.00021 0.00025 0.00359 0.00380 -3.13508 D12 -0.00162 -0.00015 -0.00015 -0.00345 -0.00346 -0.00509 D13 -0.00122 -0.00017 -0.00010 -0.00188 -0.00198 -0.00320 D14 3.13836 -0.00061 -0.00031 -0.00437 -0.00467 3.13368 D15 -3.13837 0.00027 0.00032 0.00548 0.00591 -3.13246 D16 0.00121 -0.00018 0.00011 0.00299 0.00322 0.00443 D17 0.95966 -0.00073 -0.00415 -0.01438 -0.01845 0.94121 D18 3.12565 -0.00054 -0.00152 -0.00434 -0.00576 3.11989 D19 -0.95450 -0.00071 0.00464 -0.00477 -0.00007 -0.95457 D20 -2.18638 -0.00111 -0.00457 -0.02163 -0.02598 -2.21236 D21 -0.02040 -0.00093 -0.00193 -0.01159 -0.01329 -0.03369 D22 2.18264 -0.00109 0.00422 -0.01202 -0.00760 2.17503 D23 0.00002 0.00001 0.00001 0.00023 0.00026 0.00028 D24 3.14086 -0.00011 -0.00009 -0.00089 -0.00096 3.13990 D25 -3.13966 0.00040 0.00020 0.00254 0.00266 -3.13699 D26 0.00119 0.00029 0.00010 0.00142 0.00144 0.00262 D27 -2.11699 0.00288 0.00207 0.03462 0.03712 -2.07988 D28 0.01199 0.00096 0.00114 0.01210 0.01312 0.02511 D29 2.11910 -0.00214 -0.00187 -0.02971 -0.03215 2.08695 D30 1.02259 0.00245 0.00187 0.03219 0.03455 1.05714 D31 -3.13161 0.00054 0.00094 0.00967 0.01056 -3.12105 D32 -1.02450 -0.00256 -0.00207 -0.03214 -0.03471 -1.05921 D33 0.00077 0.00010 0.00006 0.00099 0.00100 0.00177 D34 3.14080 -0.00004 -0.00008 -0.00063 -0.00071 3.14009 D35 -3.14006 0.00022 0.00016 0.00213 0.00223 -3.13783 D36 -0.00003 0.00008 0.00002 0.00051 0.00052 0.00049 D37 0.02379 0.00114 0.00217 0.00411 0.00578 0.02956 D38 2.08998 -0.00312 -0.00352 -0.02961 -0.03209 2.05789 D39 2.16229 0.00129 0.00221 0.01228 0.01386 2.17616 D40 -2.05470 -0.00297 -0.00349 -0.02144 -0.02400 -2.07870 D41 -2.11705 0.00146 0.00192 0.00580 0.00708 -2.10997 D42 -0.05086 -0.00280 -0.00378 -0.02793 -0.03079 -0.08164 D43 -0.00574 0.00005 -0.00052 -0.02000 -0.02041 -0.02615 D44 2.15311 0.00062 0.00142 -0.01929 -0.01807 2.13505 D45 -2.15400 -0.00039 -0.00151 -0.00568 -0.00724 -2.16125 D46 -0.01162 -0.00080 -0.00106 0.01216 0.01132 -0.00030 D47 -2.04105 0.00969 0.00690 0.07178 0.07889 -1.96215 Item Value Threshold Converged? Maximum Force 0.072278 0.000450 NO RMS Force 0.013519 0.000300 NO Maximum Displacement 0.140376 0.001800 NO RMS Displacement 0.037138 0.001200 NO Predicted change in Energy=-1.986243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099414 -1.186780 -0.015931 2 6 0 -1.707242 -1.171292 -0.006654 3 6 0 -1.009319 0.037458 0.001523 4 6 0 -1.705394 1.243134 0.005392 5 6 0 -3.102713 1.225302 -0.002900 6 6 0 -3.803870 0.022583 -0.014587 7 1 0 0.820950 -0.709672 -0.864104 8 1 0 -3.642864 -2.130373 -0.021520 9 1 0 -1.148586 -2.105787 -0.003400 10 6 0 0.524652 -0.044371 0.021723 11 6 0 -1.052184 2.619860 0.024187 12 1 0 -3.643107 2.171773 0.001785 13 1 0 -4.892537 0.015752 -0.019595 14 1 0 -1.341951 3.201473 0.933970 15 16 0 1.448876 1.411092 0.000048 16 8 0 0.396015 2.619835 0.005700 17 8 0 2.185333 1.388746 1.258694 18 1 0 -1.330800 3.217430 -0.876485 19 1 0 0.763333 -0.707483 0.942645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392289 0.000000 3 C 2.422305 1.395794 0.000000 4 C 2.801469 2.414457 1.392189 0.000000 5 C 2.412119 2.773268 2.406925 1.397457 0.000000 6 C 1.399577 2.412726 2.794637 2.427703 1.392225 7 H 4.039342 2.709256 2.158100 3.309364 4.458803 8 H 1.088915 2.160252 3.411097 3.890381 3.398921 9 H 2.156493 1.088755 2.147771 3.394906 3.861964 10 C 3.800049 2.500422 1.536285 2.575081 3.843234 11 C 4.322414 3.847452 2.582857 1.523946 2.479958 12 H 3.402322 3.863124 3.390006 2.148747 1.089888 13 H 2.159025 3.399316 3.883337 3.415402 2.160269 14 H 4.821592 4.487681 3.315281 2.197598 2.807714 15 S 5.237952 4.077970 2.815954 3.158744 4.555380 16 O 5.168057 4.335492 2.940009 2.512215 3.766416 17 O 6.015527 4.827737 3.689480 4.090199 5.438912 18 H 4.823444 4.489899 3.314584 2.194510 2.805601 19 H 4.008667 2.687011 2.140781 3.282981 4.424480 6 7 8 9 10 6 C 0.000000 7 H 4.758869 0.000000 8 H 2.158979 4.759619 0.000000 9 H 3.403030 2.563009 2.494465 0.000000 10 C 4.329192 1.146781 4.660629 2.655145 0.000000 11 C 3.784062 3.922177 5.410954 4.726710 3.095891 12 H 2.155257 5.383335 4.302209 4.951786 4.720372 13 H 1.088701 5.820942 2.483454 4.303297 5.417681 14 H 4.131119 4.817495 5.885213 5.392871 3.853817 15 S 5.433186 2.374593 6.202278 4.372100 1.724248 16 O 4.938133 3.467383 6.235203 4.971657 2.667358 17 O 6.273611 3.281947 6.927556 4.991960 2.518290 18 H 4.131100 4.477980 5.888599 5.397417 3.858604 19 H 4.723201 1.807669 4.729567 2.550625 1.159649 11 12 13 14 15 11 C 0.000000 12 H 2.629480 0.000000 13 H 4.640216 2.491979 0.000000 14 H 1.118008 2.687855 4.864644 0.000000 15 S 2.777950 5.148488 6.493142 3.444763 0.000000 16 O 1.448317 4.063899 5.894970 2.054389 1.603000 17 O 3.677115 6.013624 7.322253 3.979090 1.458444 18 H 1.116211 2.685427 4.865283 1.810559 3.428960 19 H 3.900113 5.347153 5.782547 4.439846 2.418020 16 17 18 19 16 O 0.000000 17 O 2.507436 0.000000 18 H 2.029103 4.501807 0.000000 19 H 3.476181 2.552675 4.806201 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 -2.993503 -0.997528 0.062593 2 6 0 -1.697752 -1.491908 -0.060238 3 6 0 -0.605624 -0.623524 -0.097779 4 6 0 -0.805960 0.751191 -0.007157 5 6 0 -2.107260 1.245220 0.117104 6 6 0 -3.200449 0.383802 0.151562 7 1 0 0.743174 -1.942296 -1.146102 8 1 0 -3.844718 -1.675961 0.092559 9 1 0 -1.524234 -2.564729 -0.126075 10 6 0 0.786507 -1.260695 -0.224881 11 6 0 0.307486 1.791506 -0.027008 12 1 0 -2.258803 2.322103 0.189311 13 1 0 -4.211587 0.775198 0.249942 14 1 0 0.328017 2.391710 0.916006 15 16 0 2.176609 -0.244083 -0.309428 16 8 0 1.647131 1.263661 -0.183064 17 8 0 2.953769 -0.597727 0.872951 18 1 0 0.195549 2.494500 -0.886773 19 1 0 0.838988 -2.011064 0.657715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269265 0.6874288 0.5545922 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9261924044 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000736 0.001093 -0.000017 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.588804513555E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002030328 -0.000857015 0.000008202 2 6 -0.002256305 -0.009509487 -0.000570482 3 6 0.037206866 0.006286029 0.000460424 4 6 0.011086103 0.020955155 0.000454416 5 6 -0.007874009 0.003367674 -0.000196358 6 6 -0.002065288 -0.001334953 -0.000001345 7 1 -0.001287254 0.010399447 0.012093415 8 1 0.000557346 -0.000380347 0.000001597 9 1 -0.001195975 -0.001703493 0.000016654 10 6 -0.048992276 -0.057158216 -0.001310292 11 6 0.008497413 -0.011871656 0.003962324 12 1 -0.001879403 -0.000100336 0.000016997 13 1 0.000072415 0.000663917 -0.000012333 14 1 0.003456318 -0.004645569 -0.002749324 15 16 0.034935493 0.011549157 -0.002854087 16 8 -0.037642149 0.024206162 -0.007372329 17 8 0.005791775 0.000303831 0.009616588 18 1 0.002690540 -0.003468050 0.002345110 19 1 0.000928716 0.013297751 -0.013909175 ------------------------------------------------------------------- Cartesian Forces: Max 0.057158216 RMS 0.014696637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037754139 RMS 0.006933691 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.45D-02 DEPred=-1.99D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5001D-01 Trust test= 1.23D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02020 Eigenvalues --- 0.02126 0.02156 0.02200 0.02285 0.02379 Eigenvalues --- 0.04635 0.05482 0.06506 0.07761 0.08492 Eigenvalues --- 0.09521 0.12232 0.12576 0.12938 0.13192 Eigenvalues --- 0.15868 0.16000 0.16000 0.16006 0.18096 Eigenvalues --- 0.21999 0.22434 0.23265 0.23748 0.24273 Eigenvalues --- 0.24769 0.30852 0.33649 0.33662 0.33685 Eigenvalues --- 0.33739 0.37230 0.37230 0.37343 0.38591 Eigenvalues --- 0.39517 0.39883 0.40628 0.41665 0.42401 Eigenvalues --- 0.44675 0.48337 0.48525 0.50604 0.62166 Eigenvalues --- 1.15561 RFO step: Lambda=-1.05766308D-02 EMin= 1.80514362D-02 Quartic linear search produced a step of 0.36420. Iteration 1 RMS(Cart)= 0.02053422 RMS(Int)= 0.00052103 Iteration 2 RMS(Cart)= 0.00052149 RMS(Int)= 0.00022260 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00022260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63105 0.00259 0.00332 0.00769 0.01101 2.64205 R2 2.64482 0.00207 -0.00233 0.00529 0.00296 2.64778 R3 2.05775 0.00005 -0.00192 -0.00012 -0.00203 2.05572 R4 2.63767 0.01230 -0.01336 0.04320 0.02985 2.66752 R5 2.05745 0.00085 -0.00190 0.00293 0.00103 2.05848 R6 2.63086 0.00905 -0.02500 0.03388 0.00884 2.63969 R7 2.90316 -0.02619 -0.02943 -0.05042 -0.07983 2.82333 R8 2.64081 0.01062 -0.01045 0.03578 0.02532 2.66613 R9 2.87984 -0.01498 -0.02114 -0.02907 -0.05027 2.82957 R10 2.63092 0.00253 0.00297 0.00700 0.00997 2.64090 R11 2.05959 0.00084 -0.00136 0.00277 0.00140 2.06099 R12 2.05735 -0.00008 -0.00195 -0.00062 -0.00257 2.05478 R13 2.16710 -0.01571 -0.01283 -0.03861 -0.05144 2.11566 R14 3.25836 0.03775 0.04901 0.05682 0.10589 3.36424 R15 2.19142 -0.01846 -0.01420 -0.04593 -0.06013 2.13129 R16 2.11273 -0.00555 -0.00545 -0.01046 -0.01592 2.09681 R17 2.73692 -0.01983 -0.01774 -0.03480 -0.05255 2.68438 R18 2.10933 -0.00442 -0.00517 -0.00685 -0.01202 2.09731 R19 3.02923 0.02548 0.03059 0.03972 0.07034 3.09957 R20 2.75606 0.01122 -0.05003 0.03849 -0.01154 2.74452 A1 2.08711 0.00178 -0.00220 0.00774 0.00550 2.09261 A2 2.10448 -0.00158 -0.00170 -0.00786 -0.00954 2.09493 A3 2.09160 -0.00020 0.00389 0.00013 0.00404 2.09564 A4 2.10557 0.00000 -0.00281 0.00043 -0.00241 2.10316 A5 2.09849 -0.00196 -0.00073 -0.01494 -0.01565 2.08284 A6 2.07912 0.00195 0.00354 0.01451 0.01806 2.09717 A7 2.09438 -0.00231 0.00605 -0.01184 -0.00574 2.08865 A8 2.04117 -0.00067 -0.01507 0.00544 -0.00954 2.03162 A9 2.14757 0.00298 0.00900 0.00637 0.01521 2.16278 A10 2.08159 -0.00119 0.00472 -0.00079 0.00401 2.08560 A11 2.17498 0.00340 0.00916 -0.00194 0.00698 2.18196 A12 2.02661 -0.00221 -0.01388 0.00276 -0.01098 2.01562 A13 2.11139 0.00010 -0.00249 -0.00153 -0.00407 2.10732 A14 2.07678 0.00168 0.00403 0.01324 0.01729 2.09407 A15 2.09501 -0.00178 -0.00154 -0.01170 -0.01322 2.08179 A16 2.08632 0.00161 -0.00327 0.00601 0.00270 2.08902 A17 2.09196 -0.00012 0.00437 0.00094 0.00532 2.09729 A18 2.10490 -0.00149 -0.00110 -0.00695 -0.00803 2.09687 A19 1.85327 0.00401 -0.00014 0.03219 0.03181 1.88508 A20 2.08298 -0.00303 0.00006 -0.00529 -0.00517 2.07781 A21 1.81977 0.00488 -0.00233 0.03606 0.03359 1.85336 A22 1.91932 -0.00140 0.00345 -0.02014 -0.01662 1.90269 A23 1.80134 0.00038 -0.00517 0.00882 0.00251 1.80385 A24 1.96313 -0.00389 0.00301 -0.04471 -0.04196 1.92116 A25 1.94863 -0.00145 0.00752 -0.00183 0.00572 1.95435 A26 2.01354 0.00800 -0.00161 0.01873 0.01693 2.03047 A27 1.94625 -0.00227 0.00572 -0.00811 -0.00261 1.94364 A28 1.84373 -0.00354 -0.01013 -0.01139 -0.02140 1.82233 A29 1.88959 0.00253 0.01314 0.01345 0.02601 1.91560 A30 1.81244 -0.00353 -0.01498 -0.01116 -0.02611 1.78632 A31 1.85918 -0.00709 -0.02603 -0.00748 -0.03385 1.82533 A32 1.82026 0.00323 -0.01035 0.02411 0.01345 1.83371 A33 1.91790 0.00185 0.00344 0.00821 0.01081 1.92871 A34 2.28738 -0.00425 0.00925 -0.01057 -0.00151 2.28587 D1 -0.00203 -0.00002 -0.00041 0.00016 -0.00022 -0.00224 D2 3.13713 -0.00010 -0.00091 -0.00187 -0.00276 3.13437 D3 -3.14075 0.00002 0.00012 0.00062 0.00077 -3.13999 D4 -0.00160 -0.00006 -0.00038 -0.00140 -0.00178 -0.00338 D5 -0.00090 0.00003 -0.00021 0.00134 0.00118 0.00028 D6 -3.13924 0.00001 0.00042 -0.00037 0.00004 -3.13921 D7 3.13785 -0.00001 -0.00073 0.00087 0.00017 3.13803 D8 -0.00049 -0.00003 -0.00011 -0.00085 -0.00097 -0.00146 D9 0.00410 -0.00003 0.00088 -0.00265 -0.00187 0.00224 D10 3.13410 -0.00025 -0.00176 -0.00552 -0.00729 3.12681 D11 -3.13508 0.00005 0.00138 -0.00060 0.00075 -3.13433 D12 -0.00509 -0.00016 -0.00126 -0.00348 -0.00467 -0.00976 D13 -0.00320 0.00007 -0.00072 0.00355 0.00292 -0.00028 D14 3.13368 0.00018 -0.00170 0.00911 0.00764 3.14133 D15 -3.13246 0.00033 0.00215 0.00662 0.00896 -3.12350 D16 0.00443 0.00043 0.00117 0.01219 0.01368 0.01811 D17 0.94121 0.00123 -0.00672 0.00504 -0.00122 0.94000 D18 3.11989 0.00061 -0.00210 0.00210 0.00042 3.12031 D19 -0.95457 -0.00257 -0.00003 -0.03062 -0.03086 -0.98544 D20 -2.21236 0.00097 -0.00946 0.00194 -0.00706 -2.21942 D21 -0.03369 0.00035 -0.00484 -0.00100 -0.00542 -0.03911 D22 2.17503 -0.00283 -0.00277 -0.03372 -0.03670 2.13834 D23 0.00028 -0.00005 0.00010 -0.00201 -0.00196 -0.00168 D24 3.13990 0.00000 -0.00035 0.00006 -0.00028 3.13962 D25 -3.13699 -0.00016 0.00097 -0.00710 -0.00629 3.13990 D26 0.00262 -0.00011 0.00052 -0.00503 -0.00461 -0.00199 D27 -2.07988 0.00041 0.01352 0.00918 0.02281 -2.05706 D28 0.02511 0.00049 0.00478 0.00646 0.01135 0.03646 D29 2.08695 -0.00023 -0.01171 -0.00110 -0.01307 2.07388 D30 1.05714 0.00051 0.01258 0.01459 0.02740 1.08454 D31 -3.12105 0.00059 0.00384 0.01187 0.01594 -3.10511 D32 -1.05921 -0.00012 -0.01264 0.00430 -0.00848 -1.06769 D33 0.00177 0.00000 0.00036 -0.00041 -0.00009 0.00168 D34 3.14009 0.00003 -0.00026 0.00133 0.00108 3.14117 D35 -3.13783 -0.00005 0.00081 -0.00253 -0.00179 -3.13962 D36 0.00049 -0.00002 0.00019 -0.00079 -0.00062 -0.00013 D37 0.02956 -0.00137 0.00210 -0.02292 -0.02078 0.00878 D38 2.05789 -0.00086 -0.01169 -0.00588 -0.01727 2.04063 D39 2.17616 0.00055 0.00505 -0.00041 0.00441 2.18057 D40 -2.07870 0.00105 -0.00874 0.01663 0.00793 -2.07077 D41 -2.10997 -0.00214 0.00258 -0.02827 -0.02552 -2.13550 D42 -0.08164 -0.00163 -0.01121 -0.01122 -0.02201 -0.10365 D43 -0.02615 -0.00171 -0.00743 -0.04049 -0.04813 -0.07427 D44 2.13505 -0.00102 -0.00658 -0.03921 -0.04613 2.08892 D45 -2.16125 -0.00106 -0.00264 -0.03338 -0.03591 -2.19715 D46 -0.00030 0.00215 0.00412 0.04646 0.05024 0.04994 D47 -1.96215 0.00117 0.02873 0.01841 0.04714 -1.91501 Item Value Threshold Converged? Maximum Force 0.037754 0.000450 NO RMS Force 0.006934 0.000300 NO Maximum Displacement 0.063036 0.001800 NO RMS Displacement 0.020579 0.001200 NO Predicted change in Energy=-7.713309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101263 -1.184500 -0.022377 2 6 0 -1.703166 -1.180958 -0.016383 3 6 0 -0.989818 0.037045 -0.002601 4 6 0 -1.687714 1.247031 0.007806 5 6 0 -3.098517 1.235289 0.004050 6 6 0 -3.802794 0.028329 -0.011954 7 1 0 0.816983 -0.715261 -0.832802 8 1 0 -3.643269 -2.127656 -0.031494 9 1 0 -1.167038 -2.129190 -0.017727 10 6 0 0.500446 -0.066065 0.022631 11 6 0 -1.054715 2.603909 0.023106 12 1 0 -3.651400 2.175340 0.013971 13 1 0 -4.890131 0.030639 -0.014316 14 1 0 -1.317291 3.174302 0.937921 15 16 0 1.470603 1.426578 0.008026 16 8 0 0.364762 2.637649 -0.019327 17 8 0 2.189125 1.422103 1.270161 18 1 0 -1.333093 3.190062 -0.877283 19 1 0 0.757469 -0.685968 0.929083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398114 0.000000 3 C 2.439419 1.411590 0.000000 4 C 2.812717 2.428159 1.396866 0.000000 5 C 2.419935 2.790281 2.425375 1.410856 0.000000 6 C 1.401146 2.422979 2.813005 2.441144 1.397503 7 H 4.028600 2.689714 2.125965 3.291006 4.453774 8 H 1.087841 2.158811 3.424554 3.900546 3.406966 9 H 2.152600 1.089302 2.173525 3.416230 3.879536 10 C 3.771635 2.469902 1.494040 2.551958 3.827062 11 C 4.306097 3.840217 2.567813 1.497344 2.459799 12 H 3.404775 3.880885 3.414175 2.172062 1.090630 13 H 2.162562 3.409503 3.900336 3.425722 2.159028 14 H 4.806651 4.475253 3.291535 2.171797 2.793681 15 S 5.265037 4.107633 2.825701 3.163417 4.573124 16 O 5.159667 4.342591 2.932287 2.479358 3.736504 17 O 6.037652 4.856032 3.693776 4.080940 5.440321 18 H 4.795214 4.470337 3.290049 2.164372 2.777518 19 H 4.005449 2.682097 2.108031 3.250255 4.406306 6 7 8 9 10 6 C 0.000000 7 H 4.750689 0.000000 8 H 2.161967 4.746662 0.000000 9 H 3.406190 2.569024 2.476270 0.000000 10 C 4.304414 1.119560 4.628549 2.653040 0.000000 11 C 3.766534 3.905473 5.393636 4.734608 3.089869 12 H 2.152498 5.388788 4.303244 4.970114 4.718241 13 H 1.087342 5.813556 2.492628 4.304218 5.391571 14 H 4.120332 4.776953 5.870324 5.390999 3.826474 15 S 5.455659 2.392005 6.227828 4.427336 1.780281 16 O 4.917024 3.479691 6.226765 5.006913 2.707442 17 O 6.284068 3.297507 6.950678 5.053135 2.573443 18 H 4.104238 4.458290 5.859215 5.390812 3.843706 19 H 4.710813 1.763133 4.729447 2.585163 1.127827 11 12 13 14 15 11 C 0.000000 12 H 2.631830 0.000000 13 H 4.618824 2.476893 0.000000 14 H 1.109586 2.701791 4.853304 0.000000 15 S 2.786318 5.176446 6.512149 3.419297 0.000000 16 O 1.420512 4.042820 5.866040 2.008387 1.640221 17 O 3.670737 6.021387 7.328159 3.933896 1.452335 18 H 1.109851 2.683010 4.835203 1.815341 3.428463 19 H 3.863689 5.335038 5.770520 4.382509 2.412417 16 17 18 19 16 O 0.000000 17 O 2.543350 0.000000 18 H 1.980898 4.488119 0.000000 19 H 3.478524 2.570979 4.759938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002578 -0.987793 0.061327 2 6 0 -1.707945 -1.499944 -0.066532 3 6 0 -0.594661 -0.632806 -0.102027 4 6 0 -0.789615 0.747042 -0.005867 5 6 0 -2.098858 1.256150 0.125309 6 6 0 -3.199834 0.396033 0.157897 7 1 0 0.727591 -1.955324 -1.113125 8 1 0 -3.854925 -1.663157 0.089368 9 1 0 -1.564580 -2.577656 -0.134077 10 6 0 0.747176 -1.278885 -0.221238 11 6 0 0.301090 1.772626 -0.029979 12 1 0 -2.260042 2.332012 0.202867 13 1 0 -4.204633 0.798932 0.259706 14 1 0 0.346231 2.353058 0.914606 15 16 0 2.197603 -0.250001 -0.305272 16 8 0 1.622688 1.283055 -0.207612 17 8 0 2.965260 -0.582101 0.882031 18 1 0 0.186601 2.464406 -0.890272 19 1 0 0.829882 -1.994429 0.646604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3167205 0.6850834 0.5528481 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8021188710 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001528 -0.000285 0.000567 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.677384837928E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005517247 0.001170662 0.000081667 2 6 -0.007724634 0.001108297 -0.000401872 3 6 0.005377838 -0.000875948 0.000256999 4 6 -0.007310603 0.001884914 0.000151679 5 6 -0.001805570 -0.005704982 -0.000362934 6 6 0.003615292 0.003643306 0.000034784 7 1 0.001743372 0.004000137 0.001922047 8 1 -0.000138646 -0.000328975 -0.000037288 9 1 0.000008038 0.000789666 -0.000055953 10 6 -0.015277315 -0.023599213 0.000006468 11 6 0.006172397 -0.003119024 0.003317878 12 1 0.000701559 -0.000387830 0.000067832 13 1 -0.000295927 0.000020698 0.000023170 14 1 -0.001479731 -0.000330618 0.001181311 15 16 0.009202989 0.005779532 -0.005622313 16 8 -0.003261536 0.010716648 -0.006582478 17 8 0.004169096 -0.000226617 0.009469917 18 1 -0.002040417 0.001115071 -0.000950209 19 1 0.002826551 0.004344276 -0.002500705 ------------------------------------------------------------------- Cartesian Forces: Max 0.023599213 RMS 0.005271688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015573852 RMS 0.002604875 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.86D-03 DEPred=-7.71D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.4270D+00 7.5487D-01 Trust test= 1.15D+00 RLast= 2.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01816 0.01826 0.02009 0.02018 Eigenvalues --- 0.02120 0.02152 0.02197 0.02279 0.02331 Eigenvalues --- 0.04529 0.05420 0.06481 0.07863 0.08420 Eigenvalues --- 0.09597 0.11339 0.12677 0.12970 0.13209 Eigenvalues --- 0.15986 0.16000 0.16000 0.16046 0.17815 Eigenvalues --- 0.22000 0.22572 0.23201 0.23673 0.24518 Eigenvalues --- 0.24954 0.28813 0.33652 0.33683 0.33687 Eigenvalues --- 0.33744 0.37230 0.37230 0.37671 0.39185 Eigenvalues --- 0.39247 0.39910 0.40459 0.41088 0.42462 Eigenvalues --- 0.44711 0.48010 0.48469 0.52209 0.62682 Eigenvalues --- 1.15497 RFO step: Lambda=-2.19092032D-03 EMin= 1.80363522D-02 Quartic linear search produced a step of 0.27640. Iteration 1 RMS(Cart)= 0.01698244 RMS(Int)= 0.00052256 Iteration 2 RMS(Cart)= 0.00041597 RMS(Int)= 0.00028095 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64205 -0.00606 0.00304 -0.01477 -0.01172 2.63034 R2 2.64778 -0.00140 0.00082 -0.00594 -0.00509 2.64269 R3 2.05572 0.00035 -0.00056 0.00070 0.00013 2.05586 R4 2.66752 -0.00046 0.00825 -0.00993 -0.00169 2.66583 R5 2.05848 -0.00068 0.00029 -0.00352 -0.00324 2.05525 R6 2.63969 0.00260 0.00244 -0.00326 -0.00080 2.63890 R7 2.82333 -0.00157 -0.02207 0.00087 -0.02116 2.80217 R8 2.66613 -0.00152 0.00700 -0.01167 -0.00468 2.66145 R9 2.82957 0.00268 -0.01389 0.00843 -0.00544 2.82413 R10 2.64090 -0.00555 0.00276 -0.01373 -0.01096 2.62993 R11 2.06099 -0.00069 0.00039 -0.00339 -0.00300 2.05799 R12 2.05478 0.00030 -0.00071 0.00054 -0.00017 2.05461 R13 2.11566 -0.00330 -0.01422 -0.00617 -0.02039 2.09527 R14 3.36424 0.01557 0.02927 0.02786 0.05710 3.42135 R15 2.13129 -0.00375 -0.01662 -0.00661 -0.02323 2.10805 R16 2.09681 0.00115 -0.00440 0.00542 0.00102 2.09783 R17 2.68438 0.00133 -0.01452 0.00608 -0.00847 2.67591 R18 2.09731 0.00187 -0.00332 0.00732 0.00400 2.10132 R19 3.09957 0.00835 0.01944 0.01613 0.03551 3.13508 R20 2.74452 0.01029 -0.00319 0.01248 0.00929 2.75380 A1 2.09261 0.00039 0.00152 -0.00151 0.00002 2.09263 A2 2.09493 -0.00024 -0.00264 0.00041 -0.00224 2.09270 A3 2.09564 -0.00015 0.00112 0.00110 0.00221 2.09785 A4 2.10316 0.00140 -0.00067 0.00649 0.00578 2.10894 A5 2.08284 -0.00029 -0.00433 0.00149 -0.00282 2.08001 A6 2.09717 -0.00111 0.00499 -0.00797 -0.00297 2.09421 A7 2.08865 -0.00220 -0.00159 -0.00667 -0.00823 2.08041 A8 2.03162 0.00115 -0.00264 0.00238 -0.00012 2.03150 A9 2.16278 0.00105 0.00420 0.00423 0.00826 2.17104 A10 2.08560 -0.00087 0.00111 0.00033 0.00146 2.08706 A11 2.18196 0.00035 0.00193 -0.00289 -0.00114 2.18082 A12 2.01562 0.00052 -0.00304 0.00257 -0.00032 2.01530 A13 2.10732 0.00095 -0.00112 0.00358 0.00241 2.10974 A14 2.09407 -0.00090 0.00478 -0.00619 -0.00139 2.09268 A15 2.08179 -0.00005 -0.00365 0.00261 -0.00102 2.08077 A16 2.08902 0.00033 0.00075 -0.00221 -0.00146 2.08756 A17 2.09729 -0.00015 0.00147 0.00126 0.00273 2.10002 A18 2.09687 -0.00019 -0.00222 0.00095 -0.00127 2.09560 A19 1.88508 0.00338 0.00879 0.02452 0.03321 1.91829 A20 2.07781 -0.00165 -0.00143 -0.00528 -0.00677 2.07104 A21 1.85336 0.00350 0.00928 0.02548 0.03426 1.88763 A22 1.90269 -0.00233 -0.00460 -0.02516 -0.02968 1.87301 A23 1.80385 0.00054 0.00069 0.01121 0.01016 1.81401 A24 1.92116 -0.00297 -0.01160 -0.02677 -0.03843 1.88273 A25 1.95435 -0.00196 0.00158 -0.01262 -0.01107 1.94328 A26 2.03047 0.00440 0.00468 0.01531 0.01968 2.05015 A27 1.94364 -0.00208 -0.00072 -0.01181 -0.01251 1.93113 A28 1.82233 -0.00013 -0.00591 0.01039 0.00487 1.82720 A29 1.91560 0.00034 0.00719 -0.00690 0.00008 1.91568 A30 1.78632 -0.00037 -0.00722 0.00763 0.00031 1.78664 A31 1.82533 0.00083 -0.00936 0.00682 -0.00305 1.82228 A32 1.83371 -0.00044 0.00372 -0.00614 -0.00254 1.83117 A33 1.92871 -0.00004 0.00299 -0.00128 0.00204 1.93075 A34 2.28587 -0.00504 -0.00042 -0.02066 -0.02149 2.26438 D1 -0.00224 -0.00002 -0.00006 -0.00054 -0.00061 -0.00285 D2 3.13437 -0.00008 -0.00076 -0.00149 -0.00234 3.13203 D3 -3.13999 0.00002 0.00021 0.00025 0.00050 -3.13949 D4 -0.00338 -0.00004 -0.00049 -0.00070 -0.00123 -0.00461 D5 0.00028 0.00007 0.00033 0.00266 0.00305 0.00333 D6 -3.13921 0.00004 0.00001 0.00192 0.00195 -3.13726 D7 3.13803 0.00004 0.00005 0.00186 0.00192 3.13995 D8 -0.00146 0.00000 -0.00027 0.00112 0.00083 -0.00063 D9 0.00224 -0.00011 -0.00052 -0.00392 -0.00452 -0.00228 D10 3.12681 -0.00024 -0.00201 -0.00767 -0.00991 3.11690 D11 -3.13433 -0.00005 0.00021 -0.00299 -0.00277 -3.13711 D12 -0.00976 -0.00018 -0.00129 -0.00674 -0.00817 -0.01793 D13 -0.00028 0.00017 0.00081 0.00618 0.00712 0.00684 D14 3.14133 0.00029 0.00211 0.00843 0.01072 -3.13114 D15 -3.12350 0.00031 0.00248 0.01026 0.01308 -3.11043 D16 0.01811 0.00044 0.00378 0.01251 0.01668 0.03478 D17 0.94000 0.00160 -0.00034 0.00687 0.00718 0.94717 D18 3.12031 0.00013 0.00012 -0.00999 -0.00947 3.11084 D19 -0.98544 -0.00206 -0.00853 -0.02798 -0.03698 -1.02241 D20 -2.21942 0.00143 -0.00195 0.00283 0.00129 -2.21813 D21 -0.03911 -0.00004 -0.00150 -0.01403 -0.01536 -0.05446 D22 2.13834 -0.00223 -0.01014 -0.03202 -0.04287 2.09547 D23 -0.00168 -0.00011 -0.00054 -0.00410 -0.00476 -0.00644 D24 3.13962 -0.00005 -0.00008 -0.00346 -0.00358 3.13604 D25 3.13990 -0.00022 -0.00174 -0.00614 -0.00803 3.13187 D26 -0.00199 -0.00017 -0.00127 -0.00551 -0.00685 -0.00884 D27 -2.05706 -0.00107 0.00631 0.00105 0.00763 -2.04944 D28 0.03646 0.00049 0.00314 0.01638 0.02003 0.05650 D29 2.07388 0.00147 -0.00361 0.02803 0.02442 2.09831 D30 1.08454 -0.00095 0.00757 0.00322 0.01110 1.09564 D31 -3.10511 0.00061 0.00441 0.01855 0.02350 -3.08161 D32 -1.06769 0.00159 -0.00234 0.03020 0.02789 -1.03980 D33 0.00168 -0.00001 -0.00002 -0.00035 -0.00037 0.00131 D34 3.14117 0.00002 0.00030 0.00039 0.00072 -3.14129 D35 -3.13962 -0.00007 -0.00049 -0.00098 -0.00155 -3.14117 D36 -0.00013 -0.00003 -0.00017 -0.00024 -0.00045 -0.00058 D37 0.00878 -0.00077 -0.00574 -0.00830 -0.01436 -0.00558 D38 2.04063 -0.00065 -0.00477 -0.00941 -0.01445 2.02617 D39 2.18057 0.00050 0.00122 -0.00120 -0.00038 2.18019 D40 -2.07077 0.00063 0.00219 -0.00230 -0.00047 -2.07124 D41 -2.13550 -0.00167 -0.00705 -0.01557 -0.02245 -2.15794 D42 -0.10365 -0.00155 -0.00608 -0.01668 -0.02254 -0.12619 D43 -0.07427 -0.00138 -0.01330 -0.04566 -0.05898 -0.13325 D44 2.08892 -0.00117 -0.01275 -0.04407 -0.05662 2.03229 D45 -2.19715 -0.00099 -0.00993 -0.04498 -0.05467 -2.25182 D46 0.04994 0.00140 0.01389 0.03946 0.05279 0.10273 D47 -1.91501 0.00150 0.01303 0.04360 0.05639 -1.85861 Item Value Threshold Converged? Maximum Force 0.015574 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.075068 0.001800 NO RMS Displacement 0.017044 0.001200 NO Predicted change in Energy=-1.572412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104278 -1.178824 -0.029443 2 6 0 -1.712368 -1.180045 -0.026469 3 6 0 -0.988301 0.030479 -0.005883 4 6 0 -1.684808 1.240734 0.008863 5 6 0 -3.093158 1.232371 0.011333 6 6 0 -3.800348 0.033904 -0.008420 7 1 0 0.837954 -0.719799 -0.812032 8 1 0 -3.647434 -2.121341 -0.043444 9 1 0 -1.182990 -2.130075 -0.033891 10 6 0 0.489579 -0.085836 0.028265 11 6 0 -1.050181 2.593726 0.018345 12 1 0 -3.641629 2.173066 0.028052 13 1 0 -4.887561 0.042820 -0.006524 14 1 0 -1.305223 3.153131 0.942681 15 16 0 1.480609 1.429197 0.007144 16 8 0 0.362490 2.653021 -0.059051 17 8 0 2.177625 1.439412 1.286848 18 1 0 -1.362361 3.179474 -0.873797 19 1 0 0.771563 -0.666734 0.937912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391914 0.000000 3 C 2.437279 1.410697 0.000000 4 C 2.805463 2.421194 1.396444 0.000000 5 C 2.411565 2.779885 2.423895 1.408378 0.000000 6 C 1.398450 2.415297 2.812050 2.435620 1.391700 7 H 4.045287 2.707965 2.132604 3.298770 4.465707 8 H 1.087912 2.151931 3.420925 3.893351 3.399647 9 H 2.143886 1.087590 2.169489 3.408225 3.867406 10 C 3.756829 2.459443 1.482843 2.547179 3.817586 11 C 4.295781 3.831690 2.564108 1.494466 2.455014 12 H 3.395176 3.868899 3.410569 2.167663 1.089040 13 H 2.161721 3.402595 3.899280 3.419483 2.152959 14 H 4.790351 4.458860 3.278898 2.161797 2.784501 15 S 5.274875 4.123636 2.837622 3.171023 4.578003 16 O 5.167436 4.358726 2.950456 2.488091 3.736938 17 O 6.040388 4.870154 3.698558 4.073218 5.426874 18 H 4.768854 4.454871 3.287760 2.154478 2.751422 19 H 4.027425 2.713564 2.115177 3.245816 4.404681 6 7 8 9 10 6 C 0.000000 7 H 4.767358 0.000000 8 H 2.160946 4.761696 0.000000 9 H 3.396176 2.584298 2.464478 0.000000 10 C 4.291754 1.108771 4.611215 2.642019 0.000000 11 C 3.757236 3.903079 5.383437 4.725956 3.090470 12 H 2.145353 5.398247 4.295006 4.956386 4.708452 13 H 1.087252 5.831977 2.494568 4.294888 5.378792 14 H 4.106071 4.761493 5.854780 5.374096 3.814234 15 S 5.462197 2.387936 6.237444 4.445769 1.810500 16 O 4.918491 3.488404 6.234923 5.026644 2.743194 17 O 6.276092 3.295787 6.955570 5.077335 2.599983 18 H 4.072747 4.477671 5.831782 5.378562 3.860783 19 H 4.721102 1.752007 4.754627 2.627936 1.115534 11 12 13 14 15 11 C 0.000000 12 H 2.625386 0.000000 13 H 4.607952 2.468095 0.000000 14 H 1.110125 2.693671 4.838199 0.000000 15 S 2.785884 5.176012 6.517348 3.407057 0.000000 16 O 1.416031 4.033722 5.863356 2.008692 1.659011 17 O 3.655170 5.998878 7.317113 3.896860 1.457250 18 H 1.111969 2.649764 4.797686 1.817567 3.452826 19 H 3.846421 5.326216 5.781099 4.347923 2.400417 16 17 18 19 16 O 0.000000 17 O 2.564957 0.000000 18 H 1.978908 4.497522 0.000000 19 H 3.490279 2.556290 4.757020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006254 -0.976257 0.055088 2 6 0 -1.720377 -1.492729 -0.076072 3 6 0 -0.597690 -0.639007 -0.104319 4 6 0 -0.788159 0.740562 -0.001524 5 6 0 -2.092353 1.253946 0.136470 6 6 0 -3.194875 0.405117 0.164131 7 1 0 0.742739 -1.968922 -1.095569 8 1 0 -3.861175 -1.648699 0.077115 9 1 0 -1.586567 -2.569455 -0.150958 10 6 0 0.727234 -1.295671 -0.214736 11 6 0 0.304159 1.760108 -0.029731 12 1 0 -2.246519 2.328598 0.222286 13 1 0 -4.195943 0.815696 0.270915 14 1 0 0.354023 2.325288 0.924450 15 16 0 2.206820 -0.256152 -0.304921 16 8 0 1.625148 1.296264 -0.241824 17 8 0 2.960784 -0.571226 0.901663 18 1 0 0.160423 2.465356 -0.877341 19 1 0 0.846332 -1.986155 0.653288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3110552 0.6835980 0.5525432 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7226023143 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000919 0.000020 0.000816 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697482963649E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001481322 -0.002220460 0.000027985 2 6 -0.003010278 -0.001163404 -0.000280544 3 6 0.000980469 -0.000800905 0.000404037 4 6 -0.003079304 0.000439410 -0.000119666 5 6 -0.002040286 -0.001232666 -0.000450974 6 6 -0.001069744 0.002139089 0.000003832 7 1 0.000796855 0.000465795 -0.001595590 8 1 -0.000670557 -0.000491769 -0.000062399 9 1 0.000989475 -0.000395151 -0.000082703 10 6 -0.001183888 -0.006615499 0.000129851 11 6 0.002979078 0.000203964 0.003353350 12 1 0.000114510 0.000816709 0.000080110 13 1 -0.000738303 -0.000315786 0.000043002 14 1 -0.001127610 0.000365736 0.001287213 15 16 0.001056773 0.004155084 -0.001153432 16 8 0.003933405 0.003269341 -0.006547340 17 8 0.000586989 -0.000299233 0.003909573 18 1 -0.001292428 0.001582365 -0.000471815 19 1 0.001293521 0.000097381 0.001525511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615499 RMS 0.002002286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005740077 RMS 0.001392643 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.01D-03 DEPred=-1.57D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7533D-01 Trust test= 1.28D+00 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01659 0.01815 0.01820 0.01926 0.02017 Eigenvalues --- 0.02029 0.02120 0.02152 0.02204 0.02289 Eigenvalues --- 0.04162 0.05252 0.06451 0.07908 0.08038 Eigenvalues --- 0.09626 0.11549 0.12710 0.13030 0.13267 Eigenvalues --- 0.16000 0.16000 0.16009 0.16111 0.17740 Eigenvalues --- 0.21997 0.22232 0.22591 0.23437 0.24568 Eigenvalues --- 0.24928 0.31374 0.33652 0.33685 0.33686 Eigenvalues --- 0.33768 0.37230 0.37231 0.37767 0.39209 Eigenvalues --- 0.39371 0.39886 0.40595 0.42427 0.44476 Eigenvalues --- 0.45240 0.48067 0.48455 0.53313 0.60151 Eigenvalues --- 1.15640 RFO step: Lambda=-9.79438799D-04 EMin= 1.65926855D-02 Quartic linear search produced a step of 0.48395. Iteration 1 RMS(Cart)= 0.02084700 RMS(Int)= 0.00074958 Iteration 2 RMS(Cart)= 0.00063930 RMS(Int)= 0.00036939 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00036939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63034 0.00047 -0.00567 0.00506 -0.00057 2.62977 R2 2.64269 0.00278 -0.00247 0.00975 0.00735 2.65004 R3 2.05586 0.00076 0.00007 0.00267 0.00274 2.05859 R4 2.66583 0.00282 -0.00082 0.00865 0.00781 2.67364 R5 2.05525 0.00083 -0.00157 0.00384 0.00228 2.05752 R6 2.63890 0.00374 -0.00039 0.00770 0.00737 2.64626 R7 2.80217 0.00329 -0.01024 0.00465 -0.00541 2.79676 R8 2.66145 0.00246 -0.00227 0.00837 0.00606 2.66751 R9 2.82413 0.00519 -0.00263 0.00973 0.00707 2.83121 R10 2.62993 0.00083 -0.00531 0.00571 0.00043 2.63036 R11 2.05799 0.00065 -0.00145 0.00318 0.00173 2.05972 R12 2.05461 0.00074 -0.00008 0.00259 0.00251 2.05712 R13 2.09527 0.00119 -0.00987 0.00224 -0.00762 2.08765 R14 3.42135 0.00574 0.02764 0.01246 0.04014 3.46149 R15 2.10805 0.00152 -0.01124 0.00319 -0.00805 2.10000 R16 2.09783 0.00152 0.00049 0.00298 0.00347 2.10130 R17 2.67591 0.00351 -0.00410 0.00370 -0.00055 2.67537 R18 2.10132 0.00157 0.00194 0.00289 0.00483 2.10614 R19 3.13508 0.00073 0.01718 0.00472 0.02174 3.15682 R20 2.75380 0.00371 0.00449 0.00023 0.00472 2.75853 A1 2.09263 -0.00007 0.00001 -0.00121 -0.00117 2.09146 A2 2.09270 0.00038 -0.00108 0.00301 0.00191 2.09461 A3 2.09785 -0.00031 0.00107 -0.00180 -0.00074 2.09711 A4 2.10894 0.00057 0.00280 0.00158 0.00431 2.11325 A5 2.08001 0.00040 -0.00137 0.00383 0.00249 2.08250 A6 2.09421 -0.00098 -0.00144 -0.00540 -0.00680 2.08741 A7 2.08041 -0.00054 -0.00398 -0.00036 -0.00434 2.07608 A8 2.03150 0.00115 -0.00006 0.00197 0.00214 2.03364 A9 2.17104 -0.00061 0.00400 -0.00168 0.00204 2.17308 A10 2.08706 -0.00063 0.00070 -0.00134 -0.00056 2.08650 A11 2.18082 -0.00027 -0.00055 -0.00104 -0.00202 2.17881 A12 2.01530 0.00090 -0.00016 0.00237 0.00256 2.01786 A13 2.10974 0.00050 0.00117 0.00138 0.00245 2.11218 A14 2.09268 -0.00078 -0.00067 -0.00374 -0.00436 2.08832 A15 2.08077 0.00027 -0.00049 0.00236 0.00192 2.08268 A16 2.08756 0.00016 -0.00071 -0.00008 -0.00077 2.08679 A17 2.10002 -0.00041 0.00132 -0.00221 -0.00089 2.09913 A18 2.09560 0.00025 -0.00061 0.00229 0.00167 2.09726 A19 1.91829 0.00112 0.01607 0.00483 0.02096 1.93925 A20 2.07104 -0.00102 -0.00327 -0.00467 -0.00811 2.06293 A21 1.88763 0.00087 0.01658 0.00423 0.02017 1.90780 A22 1.87301 -0.00070 -0.01437 -0.00734 -0.02154 1.85147 A23 1.81401 0.00043 0.00492 0.00853 0.01216 1.82617 A24 1.88273 -0.00055 -0.01860 -0.00388 -0.02244 1.86029 A25 1.94328 -0.00079 -0.00536 -0.00278 -0.00821 1.93507 A26 2.05015 0.00194 0.00952 0.00766 0.01624 2.06639 A27 1.93113 -0.00075 -0.00605 -0.00259 -0.00838 1.92275 A28 1.82720 0.00028 0.00236 0.00596 0.00910 1.83630 A29 1.91568 -0.00031 0.00004 -0.00529 -0.00546 1.91022 A30 1.78664 -0.00037 0.00015 -0.00330 -0.00329 1.78335 A31 1.82228 0.00282 -0.00147 0.00983 0.00742 1.82971 A32 1.83117 -0.00129 -0.00123 -0.00650 -0.00787 1.82330 A33 1.93075 -0.00059 0.00099 -0.00271 -0.00110 1.92965 A34 2.26438 -0.00301 -0.01040 -0.01588 -0.02716 2.23722 D1 -0.00285 -0.00001 -0.00030 -0.00048 -0.00082 -0.00367 D2 3.13203 -0.00004 -0.00113 -0.00035 -0.00166 3.13037 D3 -3.13949 0.00001 0.00024 -0.00052 -0.00023 -3.13972 D4 -0.00461 -0.00003 -0.00060 -0.00039 -0.00108 -0.00569 D5 0.00333 0.00006 0.00147 0.00260 0.00417 0.00750 D6 -3.13726 0.00004 0.00094 0.00235 0.00335 -3.13391 D7 3.13995 0.00005 0.00093 0.00266 0.00359 -3.13964 D8 -0.00063 0.00003 0.00040 0.00241 0.00277 0.00214 D9 -0.00228 -0.00009 -0.00219 -0.00346 -0.00574 -0.00802 D10 3.11690 -0.00018 -0.00480 -0.00674 -0.01198 3.10492 D11 -3.13711 -0.00006 -0.00134 -0.00362 -0.00493 3.14115 D12 -0.01793 -0.00015 -0.00395 -0.00691 -0.01117 -0.02909 D13 0.00684 0.00012 0.00345 0.00519 0.00885 0.01569 D14 -3.13114 0.00022 0.00519 0.00578 0.01117 -3.11997 D15 -3.11043 0.00020 0.00633 0.00871 0.01563 -3.09480 D16 0.03478 0.00030 0.00807 0.00930 0.01795 0.05273 D17 0.94717 0.00068 0.00347 -0.00368 0.00038 0.94755 D18 3.11084 -0.00009 -0.00458 -0.01332 -0.01741 3.09343 D19 -1.02241 -0.00085 -0.01790 -0.01844 -0.03669 -1.05911 D20 -2.21813 0.00059 0.00063 -0.00714 -0.00634 -2.22446 D21 -0.05446 -0.00019 -0.00743 -0.01677 -0.02412 -0.07858 D22 2.09547 -0.00095 -0.02074 -0.02190 -0.04341 2.05206 D23 -0.00644 -0.00007 -0.00231 -0.00313 -0.00565 -0.01209 D24 3.13604 -0.00005 -0.00173 -0.00370 -0.00552 3.13052 D25 3.13187 -0.00017 -0.00389 -0.00367 -0.00777 3.12410 D26 -0.00884 -0.00014 -0.00332 -0.00424 -0.00764 -0.01648 D27 -2.04944 -0.00056 0.00369 0.01674 0.02098 -2.02846 D28 0.05650 0.00064 0.00969 0.02836 0.03897 0.09547 D29 2.09831 0.00091 0.01182 0.02726 0.03921 2.13752 D30 1.09564 -0.00046 0.00537 0.01732 0.02322 1.11886 D31 -3.08161 0.00074 0.01137 0.02893 0.04122 -3.04039 D32 -1.03980 0.00101 0.01350 0.02783 0.04146 -0.99835 D33 0.00131 -0.00002 -0.00018 -0.00081 -0.00096 0.00035 D34 -3.14129 0.00000 0.00035 -0.00056 -0.00014 -3.14143 D35 -3.14117 -0.00005 -0.00075 -0.00025 -0.00110 3.14092 D36 -0.00058 -0.00002 -0.00022 0.00000 -0.00028 -0.00085 D37 -0.00558 -0.00058 -0.00695 -0.00760 -0.01530 -0.02088 D38 2.02617 -0.00058 -0.00699 -0.00917 -0.01671 2.00946 D39 2.18019 -0.00043 -0.00018 -0.01108 -0.01170 2.16849 D40 -2.07124 -0.00043 -0.00023 -0.01265 -0.01311 -2.08435 D41 -2.15794 -0.00052 -0.01086 -0.00651 -0.01750 -2.17544 D42 -0.12619 -0.00052 -0.01091 -0.00809 -0.01891 -0.14510 D43 -0.13325 -0.00143 -0.02854 -0.05962 -0.08793 -0.22119 D44 2.03229 -0.00094 -0.02740 -0.05335 -0.08018 1.95211 D45 -2.25182 -0.00132 -0.02646 -0.05828 -0.08418 -2.33600 D46 0.10273 0.00131 0.02555 0.04700 0.07179 0.17453 D47 -1.85861 0.00160 0.02729 0.05063 0.07755 -1.78106 Item Value Threshold Converged? Maximum Force 0.005740 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.112179 0.001800 NO RMS Displacement 0.021063 0.001200 NO Predicted change in Energy=-7.057738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112263 -1.182250 -0.038890 2 6 0 -1.720657 -1.187274 -0.037721 3 6 0 -0.985923 0.021460 -0.008292 4 6 0 -1.681043 1.236955 0.010140 5 6 0 -3.092595 1.231576 0.018314 6 6 0 -3.805495 0.036319 -0.006086 7 1 0 0.861278 -0.730930 -0.789510 8 1 0 -3.660530 -2.123348 -0.060015 9 1 0 -1.190929 -2.138398 -0.052676 10 6 0 0.488131 -0.102216 0.038696 11 6 0 -1.038448 2.590350 0.015095 12 1 0 -3.635296 2.176491 0.043145 13 1 0 -4.893987 0.048410 0.000453 14 1 0 -1.272969 3.136808 0.954691 15 16 0 1.487121 1.432655 0.000434 16 8 0 0.368847 2.667954 -0.118414 17 8 0 2.152837 1.466958 1.299092 18 1 0 -1.390705 3.186128 -0.858477 19 1 0 0.781804 -0.648970 0.960512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391615 0.000000 3 C 2.443599 1.414828 0.000000 4 C 2.811289 2.425025 1.400343 0.000000 5 C 2.414584 2.781401 2.429641 1.411586 0.000000 6 C 1.402339 2.417587 2.819611 2.440304 1.391927 7 H 4.068925 2.727605 2.142089 3.312916 4.487441 8 H 1.089361 2.154028 3.428760 3.900631 3.403557 9 H 2.146144 1.088794 2.170020 3.411329 3.870155 10 C 3.759698 2.462100 1.479979 2.549414 3.821127 11 C 4.305361 3.839094 2.569533 1.498209 2.462884 12 H 3.400210 3.871342 3.415549 2.168622 1.089956 13 H 2.165782 3.405641 3.908166 3.425747 2.155276 14 H 4.798381 4.459034 3.273396 2.160588 2.796023 15 S 5.290898 4.141899 2.847366 3.174218 4.584163 16 O 5.191196 4.385809 2.975140 2.503265 3.750128 17 O 6.043986 4.882210 3.694662 4.051288 5.404660 18 H 4.766362 4.461967 3.301785 2.153616 2.735957 19 H 4.055484 2.747463 2.124363 3.244309 4.408533 6 7 8 9 10 6 C 0.000000 7 H 4.793870 0.000000 8 H 2.165198 4.787247 0.000000 9 H 3.401106 2.595273 2.469658 0.000000 10 C 4.296093 1.104738 4.615853 2.640762 0.000000 11 C 3.765643 3.909892 5.394433 4.731691 3.095305 12 H 2.147493 5.419003 4.301150 4.960078 4.711175 13 H 1.088579 5.861270 2.498320 4.300883 5.384361 14 H 4.117014 4.749383 5.865093 5.371156 3.798920 15 S 5.473717 2.386795 6.256766 4.463988 1.831741 16 O 4.935914 3.499325 6.260660 5.053538 2.777185 17 O 6.265136 3.295617 6.966541 5.099670 2.611925 18 H 4.059442 4.518797 5.829251 5.388859 3.892062 19 H 4.737852 1.753742 4.790574 2.671446 1.111273 11 12 13 14 15 11 C 0.000000 12 H 2.629769 0.000000 13 H 4.618101 2.472823 0.000000 14 H 1.111961 2.708083 4.853920 0.000000 15 S 2.778304 5.176318 6.529523 3.381249 0.000000 16 O 1.415742 4.037425 5.879929 2.016665 1.670517 17 O 3.618696 5.965176 7.304551 3.826638 1.459749 18 H 1.114524 2.621159 4.780796 1.817655 3.477683 19 H 3.834101 5.323116 5.798505 4.307463 2.398413 16 17 18 19 16 O 0.000000 17 O 2.575720 0.000000 18 H 1.977934 4.490806 0.000000 19 H 3.512350 2.543917 4.768280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020269 -0.962853 0.044890 2 6 0 -1.738689 -1.488816 -0.087432 3 6 0 -0.601790 -0.646847 -0.104367 4 6 0 -0.781887 0.737558 0.004940 5 6 0 -2.085035 1.260853 0.148265 6 6 0 -3.196294 0.422904 0.168381 7 1 0 0.753899 -1.992418 -1.073949 8 1 0 -3.883358 -1.627401 0.057574 9 1 0 -1.610905 -2.566763 -0.172133 10 6 0 0.714695 -1.316022 -0.201369 11 6 0 0.322734 1.749274 -0.024623 12 1 0 -2.226328 2.337371 0.243913 13 1 0 -4.195035 0.841451 0.279462 14 1 0 0.389329 2.291518 0.943878 15 16 0 2.213085 -0.267464 -0.304469 16 8 0 1.639079 1.301280 -0.290825 17 8 0 2.945470 -0.556102 0.924827 18 1 0 0.152131 2.480443 -0.848304 19 1 0 0.853720 -1.982510 0.676922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2965830 0.6809979 0.5513005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2657492602 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001604 0.000272 0.002002 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707226899926E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841074 0.000375117 0.000059583 2 6 -0.001242472 0.000883870 -0.000170161 3 6 -0.004127814 -0.000245144 0.000624287 4 6 -0.000658570 -0.002237402 -0.000524402 5 6 0.000269983 -0.001457603 -0.000557423 6 6 0.000986540 0.000584878 -0.000014129 7 1 -0.000277794 -0.001151404 -0.002323788 8 1 -0.000168319 0.000381212 -0.000032102 9 1 0.000453261 0.000057726 -0.000053574 10 6 0.004164542 0.003123490 -0.000331200 11 6 -0.000836243 0.000760117 0.003677467 12 1 0.000233460 0.000203043 0.000018938 13 1 0.000203472 -0.000303966 0.000036404 14 1 -0.000358799 -0.000086381 0.000704738 15 16 -0.003344031 0.002638944 0.001243261 16 8 0.005032395 -0.003060240 -0.006412006 17 8 -0.000619576 -0.000197527 0.001372558 18 1 -0.000550124 0.001189289 0.000280795 19 1 -0.000000984 -0.001458018 0.002400755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412006 RMS 0.001815066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003659332 RMS 0.000863711 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -9.74D-04 DEPred=-7.06D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4270D+00 6.9047D-01 Trust test= 1.38D+00 RLast= 2.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.01814 0.01820 0.01884 0.02016 Eigenvalues --- 0.02022 0.02121 0.02152 0.02204 0.02289 Eigenvalues --- 0.03999 0.05176 0.06435 0.07910 0.08196 Eigenvalues --- 0.09727 0.12714 0.12923 0.13228 0.13762 Eigenvalues --- 0.16000 0.16000 0.16026 0.16048 0.17749 Eigenvalues --- 0.21998 0.22545 0.23251 0.23512 0.24560 Eigenvalues --- 0.24879 0.33649 0.33670 0.33685 0.33756 Eigenvalues --- 0.35712 0.37231 0.37233 0.37925 0.39212 Eigenvalues --- 0.39500 0.39980 0.40729 0.42736 0.44599 Eigenvalues --- 0.45678 0.48450 0.51066 0.52433 0.62519 Eigenvalues --- 1.15599 RFO step: Lambda=-8.24736370D-04 EMin= 8.00155464D-03 Quartic linear search produced a step of 0.64730. Iteration 1 RMS(Cart)= 0.03066367 RMS(Int)= 0.00149090 Iteration 2 RMS(Cart)= 0.00141373 RMS(Int)= 0.00065164 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00065163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62977 -0.00124 -0.00037 -0.00626 -0.00652 2.62325 R2 2.65004 -0.00093 0.00476 -0.00535 -0.00042 2.64962 R3 2.05859 -0.00024 0.00177 -0.00142 0.00035 2.05895 R4 2.67364 -0.00103 0.00505 -0.00415 0.00084 2.67448 R5 2.05752 0.00017 0.00147 -0.00022 0.00126 2.05878 R6 2.64626 -0.00131 0.00477 -0.00491 -0.00001 2.64625 R7 2.79676 0.00256 -0.00350 0.00124 -0.00170 2.79505 R8 2.66751 -0.00113 0.00392 -0.00518 -0.00136 2.66615 R9 2.83121 0.00169 0.00458 0.00066 0.00504 2.83625 R10 2.63036 -0.00121 0.00028 -0.00626 -0.00593 2.62443 R11 2.05972 0.00006 0.00112 -0.00057 0.00055 2.06027 R12 2.05712 -0.00021 0.00162 -0.00131 0.00031 2.05743 R13 2.08765 0.00230 -0.00493 0.00265 -0.00229 2.08536 R14 3.46149 -0.00098 0.02598 0.00657 0.03280 3.49429 R15 2.10000 0.00271 -0.00521 0.00319 -0.00202 2.09798 R16 2.10130 0.00063 0.00225 0.00102 0.00327 2.10457 R17 2.67537 0.00270 -0.00035 0.00287 0.00203 2.67739 R18 2.10614 0.00059 0.00312 0.00154 0.00466 2.11081 R19 3.15682 -0.00366 0.01407 0.00040 0.01404 3.17086 R20 2.75853 0.00093 0.00306 0.00679 0.00985 2.76837 A1 2.09146 -0.00014 -0.00076 -0.00038 -0.00105 2.09041 A2 2.09461 0.00041 0.00124 0.00241 0.00360 2.09821 A3 2.09711 -0.00028 -0.00048 -0.00204 -0.00256 2.09454 A4 2.11325 -0.00009 0.00279 0.00021 0.00285 2.11610 A5 2.08250 0.00048 0.00161 0.00270 0.00438 2.08689 A6 2.08741 -0.00039 -0.00440 -0.00291 -0.00724 2.08017 A7 2.07608 0.00029 -0.00281 -0.00010 -0.00297 2.07311 A8 2.03364 0.00029 0.00139 0.00074 0.00265 2.03630 A9 2.17308 -0.00057 0.00132 -0.00075 0.00004 2.17312 A10 2.08650 -0.00023 -0.00036 -0.00070 -0.00081 2.08569 A11 2.17881 0.00029 -0.00130 0.00153 -0.00097 2.17784 A12 2.01786 -0.00006 0.00166 -0.00082 0.00178 2.01964 A13 2.11218 0.00008 0.00158 0.00041 0.00175 2.11393 A14 2.08832 -0.00035 -0.00283 -0.00216 -0.00486 2.08346 A15 2.08268 0.00027 0.00124 0.00174 0.00311 2.08579 A16 2.08679 0.00009 -0.00050 0.00049 0.00003 2.08682 A17 2.09913 -0.00036 -0.00058 -0.00219 -0.00278 2.09634 A18 2.09726 0.00026 0.00108 0.00169 0.00275 2.10002 A19 1.93925 -0.00041 0.01357 -0.00050 0.01342 1.95267 A20 2.06293 -0.00040 -0.00525 -0.00427 -0.00994 2.05299 A21 1.90780 -0.00074 0.01306 -0.00117 0.01120 1.91900 A22 1.85147 0.00048 -0.01394 -0.00089 -0.01459 1.83688 A23 1.82617 0.00040 0.00787 0.00679 0.01400 1.84017 A24 1.86029 0.00083 -0.01452 0.00153 -0.01288 1.84741 A25 1.93507 0.00011 -0.00532 -0.00106 -0.00621 1.92885 A26 2.06639 -0.00041 0.01051 -0.00071 0.00716 2.07355 A27 1.92275 0.00007 -0.00543 -0.00128 -0.00587 1.91688 A28 1.83630 0.00063 0.00589 0.00884 0.01626 1.85256 A29 1.91022 -0.00039 -0.00353 -0.00375 -0.00755 1.90267 A30 1.78335 -0.00003 -0.00213 -0.00221 -0.00424 1.77911 A31 1.82971 0.00150 0.00480 0.00289 0.00556 1.83527 A32 1.82330 -0.00072 -0.00509 -0.00102 -0.00620 1.81710 A33 1.92965 -0.00033 -0.00071 -0.00101 -0.00060 1.92905 A34 2.23722 -0.00067 -0.01758 -0.01193 -0.03189 2.20533 D1 -0.00367 0.00000 -0.00053 -0.00055 -0.00117 -0.00484 D2 3.13037 -0.00001 -0.00108 -0.00090 -0.00227 3.12810 D3 -3.13972 0.00000 -0.00015 -0.00029 -0.00037 -3.14010 D4 -0.00569 -0.00001 -0.00070 -0.00064 -0.00147 -0.00715 D5 0.00750 0.00003 0.00270 0.00244 0.00528 0.01278 D6 -3.13391 0.00002 0.00217 0.00225 0.00451 -3.12939 D7 -3.13964 0.00003 0.00233 0.00219 0.00450 -3.13514 D8 0.00214 0.00003 0.00179 0.00200 0.00374 0.00588 D9 -0.00802 -0.00003 -0.00372 -0.00313 -0.00697 -0.01500 D10 3.10492 -0.00009 -0.00775 -0.00724 -0.01567 3.08926 D11 3.14115 -0.00003 -0.00319 -0.00280 -0.00593 3.13522 D12 -0.02909 -0.00009 -0.00723 -0.00691 -0.01462 -0.04372 D13 0.01569 0.00004 0.00573 0.00487 0.01090 0.02659 D14 -3.11997 0.00009 0.00723 0.00385 0.01134 -3.10863 D15 -3.09480 0.00008 0.01012 0.00930 0.02029 -3.07451 D16 0.05273 0.00014 0.01162 0.00828 0.02073 0.07346 D17 0.94755 -0.00019 0.00024 -0.01108 -0.01037 0.93718 D18 3.09343 -0.00021 -0.01127 -0.01622 -0.02682 3.06661 D19 -1.05911 -0.00001 -0.02375 -0.01834 -0.04225 -1.10136 D20 -2.22446 -0.00023 -0.00410 -0.01543 -0.01967 -2.24413 D21 -0.07858 -0.00025 -0.01561 -0.02057 -0.03612 -0.11470 D22 2.05206 -0.00005 -0.02810 -0.02268 -0.05154 2.00052 D23 -0.01209 -0.00002 -0.00366 -0.00306 -0.00704 -0.01913 D24 3.13052 -0.00001 -0.00357 -0.00287 -0.00656 3.12396 D25 3.12410 -0.00006 -0.00503 -0.00213 -0.00745 3.11665 D26 -0.01648 -0.00006 -0.00494 -0.00194 -0.00697 -0.02345 D27 -2.02846 0.00004 0.01358 0.03256 0.04709 -1.98136 D28 0.09547 0.00068 0.02523 0.04327 0.06983 0.16530 D29 2.13752 0.00042 0.02538 0.03884 0.06442 2.20194 D30 1.11886 0.00009 0.01503 0.03158 0.04752 1.16639 D31 -3.04039 0.00073 0.02668 0.04229 0.07027 -2.97013 D32 -0.99835 0.00047 0.02683 0.03786 0.06486 -0.93349 D33 0.00035 -0.00002 -0.00062 -0.00064 -0.00119 -0.00084 D34 -3.14143 -0.00001 -0.00009 -0.00045 -0.00043 3.14133 D35 3.14092 -0.00002 -0.00071 -0.00083 -0.00167 3.13926 D36 -0.00085 -0.00002 -0.00018 -0.00064 -0.00090 -0.00176 D37 -0.02088 -0.00049 -0.00990 -0.01081 -0.02188 -0.04276 D38 2.00946 -0.00054 -0.01082 -0.01116 -0.02287 1.98659 D39 2.16849 -0.00093 -0.00758 -0.01539 -0.02342 2.14506 D40 -2.08435 -0.00097 -0.00849 -0.01574 -0.02441 -2.10877 D41 -2.17544 0.00008 -0.01133 -0.00749 -0.01921 -2.19465 D42 -0.14510 0.00004 -0.01224 -0.00783 -0.02019 -0.16529 D43 -0.22119 -0.00156 -0.05692 -0.08289 -0.13915 -0.36034 D44 1.95211 -0.00117 -0.05190 -0.07736 -0.12839 1.82372 D45 -2.33600 -0.00138 -0.05449 -0.07917 -0.13254 -2.46854 D46 0.17453 0.00140 0.04647 0.06365 0.10889 0.28342 D47 -1.78106 0.00161 0.05020 0.06379 0.11347 -1.66759 Item Value Threshold Converged? Maximum Force 0.003659 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.174795 0.001800 NO RMS Displacement 0.031136 0.001200 NO Predicted change in Energy=-5.629455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116602 -1.181498 -0.052280 2 6 0 -1.728474 -1.191757 -0.051760 3 6 0 -0.985503 0.012122 -0.010892 4 6 0 -1.676073 1.230142 0.011143 5 6 0 -3.086871 1.228791 0.024875 6 6 0 -3.803827 0.039771 -0.005823 7 1 0 0.879760 -0.753096 -0.757349 8 1 0 -3.671903 -2.118425 -0.082661 9 1 0 -1.197849 -2.142972 -0.075152 10 6 0 0.486375 -0.117982 0.054839 11 6 0 -1.026042 2.582948 0.013945 12 1 0 -3.622241 2.177934 0.058775 13 1 0 -4.892422 0.053865 0.005500 14 1 0 -1.217570 3.106001 0.978331 15 16 0 1.488332 1.434631 -0.013328 16 8 0 0.370107 2.669958 -0.210911 17 8 0 2.113702 1.514507 1.309034 18 1 0 -1.433686 3.200933 -0.822470 19 1 0 0.779968 -0.627197 0.996676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388166 0.000000 3 C 2.442955 1.415275 0.000000 4 C 2.809831 2.423282 1.400337 0.000000 5 C 2.411707 2.776718 2.428437 1.410865 0.000000 6 C 1.402118 2.413682 2.818464 2.438156 1.388790 7 H 4.080632 2.737365 2.149875 3.325071 4.502656 8 H 1.089548 2.153273 3.429450 3.899363 3.399659 9 H 2.146291 1.089459 2.166484 3.407938 3.866160 10 C 3.758189 2.463719 1.479078 2.548633 3.818740 11 C 4.306493 3.840069 2.571265 1.500878 2.465943 12 H 3.399087 3.866961 3.412914 2.165213 1.090249 13 H 2.164024 3.400797 3.907177 3.424698 2.154262 14 H 4.801159 4.448913 3.256455 2.159751 2.815542 15 S 5.296325 4.152979 2.853663 3.171100 4.579989 16 O 5.197693 4.397978 2.990280 2.511818 3.752765 17 O 6.039677 4.892642 3.688419 4.015941 5.364388 18 H 4.757216 4.469521 3.320849 2.153528 2.709309 19 H 4.073182 2.776730 2.130917 3.233129 4.397900 6 7 8 9 10 6 C 0.000000 7 H 4.809305 0.000000 8 H 2.163590 4.799684 0.000000 9 H 3.400043 2.591063 2.474187 0.000000 10 C 4.293529 1.103527 4.616487 2.637062 0.000000 11 C 3.766195 3.918695 5.395630 4.729882 3.095820 12 H 2.146832 5.433692 4.298973 4.956394 4.706588 13 H 1.088746 5.878028 2.493248 4.299124 5.381768 14 H 4.130259 4.722712 5.868908 5.353684 3.761692 15 S 5.472900 2.389577 6.265544 4.474219 1.849100 16 O 4.937779 3.503661 6.267607 5.063715 2.802989 17 O 6.238657 3.306747 6.971961 5.124402 2.624161 18 H 4.034529 4.581553 5.818290 5.401058 3.933383 19 H 4.739306 1.761367 4.817456 2.712591 1.110204 11 12 13 14 15 11 C 0.000000 12 H 2.627983 0.000000 13 H 4.620090 2.475453 0.000000 14 H 1.113691 2.736664 4.875086 0.000000 15 S 2.764317 5.164847 6.528468 3.331481 0.000000 16 O 1.416814 4.031582 5.880900 2.031046 1.677945 17 O 3.560452 5.907988 7.274507 3.706696 1.464960 18 H 1.116991 2.571554 4.748939 1.816206 3.508949 19 H 3.812147 5.303571 5.798473 4.234059 2.402711 16 17 18 19 16 O 0.000000 17 O 2.585619 0.000000 18 H 1.977273 4.468927 0.000000 19 H 3.535178 2.542304 4.781646 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029565 -0.942469 0.030729 2 6 0 -1.756520 -1.480156 -0.100616 3 6 0 -0.607300 -0.654144 -0.101675 4 6 0 -0.772849 0.731488 0.014783 5 6 0 -2.070090 1.266255 0.162185 6 6 0 -3.188871 0.443464 0.171253 7 1 0 0.756008 -2.026561 -1.039667 8 1 0 -3.902755 -1.594123 0.030799 9 1 0 -1.635702 -2.558606 -0.196896 10 6 0 0.701855 -1.338115 -0.178921 11 6 0 0.345109 1.732537 -0.011796 12 1 0 -2.195245 2.343984 0.269323 13 1 0 -4.183972 0.870027 0.286076 14 1 0 0.445527 2.231865 0.978606 15 16 0 2.214753 -0.282425 -0.304732 16 8 0 1.645228 1.294725 -0.365878 17 8 0 2.924443 -0.523849 0.953903 18 1 0 0.141951 2.506830 -0.790812 19 1 0 0.850157 -1.974777 0.718420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907152 0.6807919 0.5527689 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2000675660 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002803 0.000163 0.002360 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716310461197E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311738 -0.000615752 0.000004872 2 6 0.002540892 -0.000097430 -0.000159951 3 6 -0.004031660 -0.000003143 0.000961141 4 6 0.002721343 -0.001542460 -0.001029383 5 6 0.000557744 0.001585347 -0.000644524 6 6 -0.001108962 -0.000623199 -0.000004462 7 1 -0.001041867 -0.001813970 -0.001863017 8 1 0.000008985 0.000230342 -0.000015638 9 1 0.000043874 -0.000100445 -0.000033117 10 6 0.007727169 0.009697824 -0.000832919 11 6 -0.003265004 0.002357180 0.004159388 12 1 -0.000143883 0.000117379 -0.000027022 13 1 0.000115049 -0.000096426 0.000026207 14 1 0.000703012 -0.000623833 0.000010953 15 16 -0.004729605 0.001114034 0.005137418 16 8 0.004208369 -0.008017307 -0.005732654 17 8 -0.002597612 -0.000453853 -0.002858248 18 1 0.000423988 0.000788295 0.000925778 19 1 -0.000820094 -0.001902582 0.001975175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697824 RMS 0.002740611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006398404 RMS 0.001249370 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -9.08D-04 DEPred=-5.63D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.4270D+00 1.0254D+00 Trust test= 1.61D+00 RLast= 3.42D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01815 0.01823 0.01903 0.02017 Eigenvalues --- 0.02024 0.02123 0.02154 0.02204 0.02290 Eigenvalues --- 0.04020 0.05156 0.06460 0.07927 0.08450 Eigenvalues --- 0.09791 0.12702 0.12897 0.13272 0.14122 Eigenvalues --- 0.16000 0.16000 0.16018 0.16136 0.17732 Eigenvalues --- 0.22001 0.22540 0.23323 0.24423 0.24812 Eigenvalues --- 0.25519 0.33654 0.33679 0.33685 0.33732 Eigenvalues --- 0.36032 0.37230 0.37241 0.37831 0.39257 Eigenvalues --- 0.39637 0.40001 0.40812 0.42723 0.44441 Eigenvalues --- 0.46118 0.48444 0.50254 0.57908 0.86376 Eigenvalues --- 1.14924 RFO step: Lambda=-1.40095852D-03 EMin= 2.38905095D-03 Quartic linear search produced a step of 1.62387. Iteration 1 RMS(Cart)= 0.06423592 RMS(Int)= 0.02664590 Iteration 2 RMS(Cart)= 0.02226813 RMS(Int)= 0.00362505 Iteration 3 RMS(Cart)= 0.00083305 RMS(Int)= 0.00355501 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00355501 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00355501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62325 0.00161 -0.01059 0.00425 -0.00560 2.61765 R2 2.64962 0.00064 -0.00068 0.00815 0.00859 2.65821 R3 2.05895 -0.00020 0.00057 0.00132 0.00189 2.06084 R4 2.67448 -0.00050 0.00137 0.00439 0.00541 2.67989 R5 2.05878 0.00011 0.00204 0.00103 0.00307 2.06185 R6 2.64625 -0.00138 -0.00002 0.00479 0.00559 2.65184 R7 2.79505 0.00178 -0.00277 0.00183 0.00297 2.79802 R8 2.66615 0.00027 -0.00221 0.00643 0.00347 2.66962 R9 2.83625 -0.00037 0.00819 0.00147 0.00795 2.84420 R10 2.62443 0.00146 -0.00963 0.00451 -0.00477 2.61966 R11 2.06027 0.00017 0.00090 0.00134 0.00224 2.06251 R12 2.05743 -0.00012 0.00051 0.00158 0.00209 2.05952 R13 2.08536 0.00204 -0.00371 -0.00007 -0.00378 2.08158 R14 3.49429 -0.00640 0.05327 0.00465 0.05989 3.55418 R15 2.09798 0.00233 -0.00328 -0.00001 -0.00329 2.09469 R16 2.10457 -0.00040 0.00531 -0.00098 0.00433 2.10890 R17 2.67739 0.00130 0.00329 0.00134 0.00119 2.67858 R18 2.11081 -0.00041 0.00757 0.00026 0.00783 2.11864 R19 3.17086 -0.00620 0.02279 -0.00165 0.01835 3.18920 R20 2.76837 -0.00371 0.01599 -0.00411 0.01188 2.78025 A1 2.09041 -0.00018 -0.00170 0.00014 -0.00094 2.08947 A2 2.09821 0.00020 0.00585 0.00037 0.00591 2.10413 A3 2.09454 -0.00002 -0.00416 -0.00051 -0.00498 2.08956 A4 2.11610 -0.00056 0.00463 -0.00060 0.00315 2.11925 A5 2.08689 0.00027 0.00712 0.00109 0.00863 2.09552 A6 2.08017 0.00029 -0.01176 -0.00049 -0.01180 2.06837 A7 2.07311 0.00103 -0.00482 0.00107 -0.00428 2.06883 A8 2.03630 -0.00033 0.00431 0.00082 0.00841 2.04471 A9 2.17312 -0.00070 0.00007 -0.00203 -0.00502 2.16810 A10 2.08569 0.00022 -0.00132 0.00007 0.00060 2.08630 A11 2.17784 0.00001 -0.00157 -0.00232 -0.01220 2.16564 A12 2.01964 -0.00023 0.00289 0.00226 0.01160 2.03124 A13 2.11393 -0.00037 0.00284 -0.00079 0.00041 2.11435 A14 2.08346 0.00026 -0.00789 0.00033 -0.00674 2.07672 A15 2.08579 0.00012 0.00505 0.00047 0.00633 2.09212 A16 2.08682 -0.00014 0.00005 0.00000 0.00030 2.08712 A17 2.09634 -0.00003 -0.00452 -0.00046 -0.00510 2.09124 A18 2.10002 0.00017 0.00447 0.00045 0.00480 2.10482 A19 1.95267 -0.00137 0.02180 -0.00037 0.02305 1.97572 A20 2.05299 0.00032 -0.01614 -0.00370 -0.02216 2.03083 A21 1.91900 -0.00151 0.01819 -0.00099 0.01523 1.93423 A22 1.83688 0.00103 -0.02369 -0.00048 -0.02303 1.81385 A23 1.84017 0.00030 0.02273 0.00538 0.02689 1.86706 A24 1.84741 0.00144 -0.02091 0.00125 -0.01912 1.82830 A25 1.92885 0.00109 -0.01009 0.00385 -0.00383 1.92502 A26 2.07355 -0.00230 0.01163 -0.00954 -0.01535 2.05820 A27 1.91688 0.00088 -0.00953 0.00385 -0.00022 1.91666 A28 1.85256 0.00053 0.02641 0.00931 0.04344 1.89600 A29 1.90267 -0.00035 -0.01226 -0.00151 -0.01486 1.88782 A30 1.77911 0.00012 -0.00689 -0.00634 -0.01025 1.76886 A31 1.83527 0.00050 0.00903 -0.00267 -0.00726 1.82801 A32 1.81710 -0.00039 -0.01007 -0.00277 -0.01293 1.80417 A33 1.92905 -0.00017 -0.00098 -0.00009 0.00400 1.93305 A34 2.20533 0.00175 -0.05178 -0.01162 -0.07866 2.12667 D1 -0.00484 0.00001 -0.00190 -0.00020 -0.00238 -0.00722 D2 3.12810 0.00007 -0.00368 -0.00049 -0.00504 3.12306 D3 -3.14010 -0.00003 -0.00061 -0.00031 -0.00073 -3.14082 D4 -0.00715 0.00002 -0.00239 -0.00060 -0.00339 -0.01055 D5 0.01278 -0.00003 0.00857 0.00235 0.01132 0.02410 D6 -3.12939 -0.00001 0.00733 0.00196 0.00956 -3.11983 D7 -3.13514 0.00001 0.00730 0.00247 0.00973 -3.12541 D8 0.00588 0.00003 0.00607 0.00207 0.00796 0.01384 D9 -0.01500 0.00004 -0.01132 -0.00325 -0.01490 -0.02990 D10 3.08926 0.00010 -0.02544 -0.00727 -0.03477 3.05448 D11 3.13522 -0.00001 -0.00963 -0.00297 -0.01238 3.12284 D12 -0.04372 0.00005 -0.02375 -0.00698 -0.03225 -0.07596 D13 0.02659 -0.00008 0.01770 0.00452 0.02312 0.04971 D14 -3.10863 -0.00009 0.01842 0.00172 0.02099 -3.08764 D15 -3.07451 -0.00016 0.03295 0.00879 0.04420 -3.03031 D16 0.07346 -0.00017 0.03366 0.00600 0.04207 0.11553 D17 0.93718 -0.00090 -0.01684 -0.01968 -0.03529 0.90189 D18 3.06661 -0.00041 -0.04355 -0.02362 -0.06500 3.00161 D19 -1.10136 0.00052 -0.06860 -0.02550 -0.09444 -1.19580 D20 -2.24413 -0.00079 -0.03194 -0.02387 -0.05636 -2.30049 D21 -0.11470 -0.00030 -0.05865 -0.02781 -0.08608 -0.20078 D22 2.00052 0.00062 -0.08370 -0.02968 -0.11551 1.88501 D23 -0.01913 0.00009 -0.01143 -0.00242 -0.01475 -0.03388 D24 3.12396 0.00004 -0.01066 -0.00244 -0.01343 3.11052 D25 3.11665 0.00009 -0.01209 0.00011 -0.01286 3.10379 D26 -0.02345 0.00004 -0.01132 0.00009 -0.01155 -0.03499 D27 -1.98136 0.00070 0.07647 0.06049 0.14100 -1.84036 D28 0.16530 0.00057 0.11340 0.06927 0.18579 0.35110 D29 2.20194 -0.00013 0.10462 0.05744 0.16193 2.36387 D30 1.16639 0.00069 0.07717 0.05779 0.13896 1.30535 D31 -2.97013 0.00056 0.11410 0.06658 0.18375 -2.78637 D32 -0.93349 -0.00014 0.10532 0.05475 0.15989 -0.77360 D33 -0.00084 -0.00003 -0.00193 -0.00105 -0.00279 -0.00363 D34 3.14133 -0.00005 -0.00069 -0.00065 -0.00101 3.14032 D35 3.13926 0.00002 -0.00271 -0.00103 -0.00413 3.13513 D36 -0.00176 0.00001 -0.00147 -0.00063 -0.00235 -0.00411 D37 -0.04276 -0.00025 -0.03554 -0.01467 -0.05383 -0.09659 D38 1.98659 -0.00040 -0.03714 -0.01705 -0.05771 1.92888 D39 2.14506 -0.00098 -0.03804 -0.01817 -0.05723 2.08783 D40 -2.10877 -0.00113 -0.03964 -0.02055 -0.06111 -2.16988 D41 -2.19465 0.00036 -0.03119 -0.01185 -0.04406 -2.23871 D42 -0.16529 0.00021 -0.03279 -0.01424 -0.04794 -0.21323 D43 -0.36034 -0.00172 -0.22597 -0.12254 -0.34365 -0.70399 D44 1.82372 -0.00148 -0.20849 -0.11622 -0.32211 1.50161 D45 -2.46854 -0.00163 -0.21523 -0.11713 -0.32721 -2.79576 D46 0.28342 0.00164 0.17683 0.09126 0.26130 0.54472 D47 -1.66759 0.00192 0.18426 0.09587 0.27816 -1.38944 Item Value Threshold Converged? Maximum Force 0.006398 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.428550 0.001800 NO RMS Displacement 0.080256 0.001200 NO Predicted change in Energy=-1.090222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126785 -1.183437 -0.085197 2 6 0 -1.741739 -1.204148 -0.082669 3 6 0 -0.984511 -0.007023 -0.014780 4 6 0 -1.668367 1.218029 0.013917 5 6 0 -3.080869 1.226762 0.035922 6 6 0 -3.805937 0.046146 -0.010494 7 1 0 0.920088 -0.801162 -0.672489 8 1 0 -3.695090 -2.112753 -0.137123 9 1 0 -1.209228 -2.155608 -0.122919 10 6 0 0.485697 -0.142814 0.096435 11 6 0 -0.991114 2.562125 0.018001 12 1 0 -3.603140 2.183720 0.087818 13 1 0 -4.895495 0.063195 0.008178 14 1 0 -1.046450 3.020376 1.034050 15 16 0 1.484306 1.444252 -0.049802 16 8 0 0.349292 2.631459 -0.437690 17 8 0 2.004749 1.645430 1.311534 18 1 0 -1.505273 3.248992 -0.703662 19 1 0 0.769044 -0.564866 1.081459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385203 0.000000 3 C 2.445045 1.418137 0.000000 4 C 2.811377 2.425212 1.403294 0.000000 5 C 2.413677 2.777888 2.433005 1.412700 0.000000 6 C 1.406663 2.414406 2.821930 2.437850 1.386266 7 H 4.107095 2.756014 2.165811 3.353861 4.541143 8 H 1.090548 2.155019 3.434575 3.901861 3.399937 9 H 2.150248 1.091084 2.163009 3.407485 3.868940 10 C 3.763763 2.473860 1.480649 2.549254 3.820968 11 C 4.312884 3.841664 2.569365 1.505085 2.480038 12 H 3.405084 3.869306 3.415714 2.163647 1.091434 13 H 2.165906 3.400087 3.911682 3.427540 2.155812 14 H 4.822090 4.424601 3.204532 2.162385 2.890012 15 S 5.307369 4.174024 2.863998 3.161422 4.571157 16 O 5.173084 4.382960 2.986549 2.504533 3.736775 17 O 6.023785 4.909182 3.664066 3.918961 5.259846 18 H 4.760066 4.502445 3.368588 2.160169 2.668127 19 H 4.113539 2.840407 2.141935 3.203019 4.373204 6 7 8 9 10 6 C 0.000000 7 H 4.846801 0.000000 8 H 2.165448 4.827707 0.000000 9 H 3.406355 2.582738 2.486272 0.000000 10 C 4.297123 1.101527 4.627547 2.640498 0.000000 11 C 3.775472 3.929526 5.402779 4.724874 3.082826 12 H 2.149423 5.472402 4.303340 4.960342 4.704405 13 H 1.089851 5.918736 2.489344 4.304514 5.385858 14 H 4.189497 4.624251 5.893721 5.306212 3.637632 15 S 5.472013 2.397492 6.283793 4.496606 1.880793 16 O 4.912461 3.487668 6.241387 5.044212 2.828513 17 O 6.170052 3.331463 6.979305 5.180269 2.642309 18 H 4.003968 4.720921 5.819327 5.443768 4.013535 19 H 4.743011 1.776228 4.879486 2.809724 1.108462 11 12 13 14 15 11 C 0.000000 12 H 2.640216 0.000000 13 H 4.635616 2.484583 0.000000 14 H 1.115980 2.851668 4.961097 0.000000 15 S 2.716974 5.142748 6.527829 3.172322 0.000000 16 O 1.417445 4.012274 5.856840 2.065278 1.687654 17 O 3.389506 5.765037 7.198303 3.358167 1.471247 18 H 1.121135 2.482396 4.706338 1.811747 3.552774 19 H 3.742616 5.259091 5.799431 4.018983 2.414106 16 17 18 19 16 O 0.000000 17 O 2.602417 0.000000 18 H 1.972688 4.353467 0.000000 19 H 3.563776 2.542697 4.785884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047872 -0.898508 -0.001605 2 6 0 -1.789622 -1.464532 -0.124942 3 6 0 -0.615050 -0.670662 -0.089404 4 6 0 -0.749683 0.720313 0.038262 5 6 0 -2.036075 1.284632 0.188137 6 6 0 -3.173138 0.491823 0.171568 7 1 0 0.762984 -2.108522 -0.940470 8 1 0 -3.941775 -1.522539 -0.030187 9 1 0 -1.685067 -2.544256 -0.242101 10 6 0 0.682867 -1.382726 -0.115750 11 6 0 0.405863 1.684538 0.021988 12 1 0 -2.128249 2.364609 0.316130 13 1 0 -4.161185 0.936465 0.289181 14 1 0 0.610018 2.061487 1.052348 15 16 0 2.218476 -0.313098 -0.303320 16 8 0 1.626746 1.247938 -0.550703 17 8 0 2.870996 -0.421161 1.010875 18 1 0 0.158579 2.563178 -0.629001 19 1 0 0.843395 -1.944343 0.826325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2875684 0.6817893 0.5585388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3355964378 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008919 0.000231 0.004794 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733688717975E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004100814 0.001755638 0.000087167 2 6 0.006970215 0.000550459 -0.000045722 3 6 -0.005107909 0.000718472 0.001852361 4 6 0.005228745 -0.003018965 -0.001929972 5 6 0.002986606 0.003640070 -0.001023217 6 6 -0.000856978 -0.004052799 -0.000166274 7 1 -0.002422192 -0.002830799 -0.000746003 8 1 0.000630796 0.000637075 0.000056542 9 1 -0.001000825 0.000149351 0.000007148 10 6 0.010946722 0.019785289 -0.002930999 11 6 -0.008703374 0.005206782 0.004187145 12 1 -0.000277359 -0.000663198 -0.000146839 13 1 0.000804161 0.000157418 -0.000001273 14 1 0.002541234 -0.001522509 -0.001671897 15 16 -0.007186945 -0.003236658 0.008199541 16 8 0.003860986 -0.013523916 -0.001102247 17 8 -0.003908763 -0.000822603 -0.007506357 18 1 0.001566182 -0.000386412 0.001859104 19 1 -0.001970488 -0.002542696 0.001021792 ------------------------------------------------------------------- Cartesian Forces: Max 0.019785289 RMS 0.004714417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014583800 RMS 0.002394921 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.74D-03 DEPred=-1.09D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.7246D+00 2.5370D+00 Trust test= 1.59D+00 RLast= 8.46D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01823 0.01829 0.01934 0.02020 Eigenvalues --- 0.02030 0.02126 0.02156 0.02206 0.02291 Eigenvalues --- 0.04086 0.05265 0.06613 0.07899 0.08538 Eigenvalues --- 0.09965 0.12559 0.12749 0.13188 0.13822 Eigenvalues --- 0.16000 0.16001 0.16017 0.16188 0.17466 Eigenvalues --- 0.22000 0.22453 0.22984 0.24256 0.24742 Eigenvalues --- 0.25196 0.33634 0.33655 0.33685 0.33732 Eigenvalues --- 0.35277 0.37229 0.37238 0.37890 0.39257 Eigenvalues --- 0.39577 0.39882 0.40688 0.42788 0.44389 Eigenvalues --- 0.46157 0.48446 0.49670 0.57806 0.93822 Eigenvalues --- 1.14299 RFO step: Lambda=-1.38363305D-03 EMin= 1.50729193D-03 Quartic linear search produced a step of 0.42330. Iteration 1 RMS(Cart)= 0.05581510 RMS(Int)= 0.00802460 Iteration 2 RMS(Cart)= 0.00830591 RMS(Int)= 0.00259010 Iteration 3 RMS(Cart)= 0.00010041 RMS(Int)= 0.00258859 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00258859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61765 0.00246 -0.00237 0.00000 -0.00180 2.61586 R2 2.65821 -0.00226 0.00364 -0.00362 0.00085 2.65906 R3 2.06084 -0.00087 0.00080 -0.00106 -0.00026 2.06058 R4 2.67989 -0.00278 0.00229 -0.00270 -0.00066 2.67923 R5 2.06185 -0.00062 0.00130 -0.00080 0.00050 2.06235 R6 2.65184 -0.00464 0.00237 -0.00187 0.00085 2.65269 R7 2.79802 -0.00133 0.00126 0.00152 0.00556 2.80358 R8 2.66962 -0.00165 0.00147 -0.00254 -0.00164 2.66798 R9 2.84420 -0.00359 0.00337 0.00106 0.00288 2.84707 R10 2.61966 0.00216 -0.00202 0.00013 -0.00164 2.61803 R11 2.06251 -0.00046 0.00095 -0.00091 0.00004 2.06255 R12 2.05952 -0.00080 0.00088 -0.00102 -0.00014 2.05938 R13 2.08158 0.00126 -0.00160 0.00172 0.00012 2.08171 R14 3.55418 -0.01458 0.02535 -0.00606 0.02104 3.57522 R15 2.09469 0.00137 -0.00139 0.00210 0.00071 2.09540 R16 2.10890 -0.00227 0.00183 -0.00267 -0.00084 2.10806 R17 2.67858 0.00062 0.00051 0.00506 0.00280 2.68139 R18 2.11864 -0.00215 0.00331 -0.00150 0.00182 2.12046 R19 3.18920 -0.00833 0.00777 -0.00809 -0.00200 3.18720 R20 2.78025 -0.00844 0.00503 0.00000 0.00503 2.78529 A1 2.08947 -0.00016 -0.00040 0.00058 0.00066 2.09013 A2 2.10413 -0.00013 0.00250 0.00019 0.00245 2.10658 A3 2.08956 0.00029 -0.00211 -0.00076 -0.00311 2.08645 A4 2.11925 -0.00117 0.00133 -0.00181 -0.00111 2.11814 A5 2.09552 -0.00024 0.00365 -0.00038 0.00359 2.09911 A6 2.06837 0.00141 -0.00500 0.00219 -0.00249 2.06588 A7 2.06883 0.00182 -0.00181 0.00185 -0.00039 2.06844 A8 2.04471 -0.00181 0.00356 0.00018 0.00639 2.05110 A9 2.16810 0.00001 -0.00213 -0.00194 -0.00640 2.16169 A10 2.08630 0.00061 0.00026 -0.00038 0.00144 2.08773 A11 2.16564 -0.00004 -0.00516 -0.00485 -0.01673 2.14891 A12 2.03124 -0.00057 0.00491 0.00522 0.01529 2.04653 A13 2.11435 -0.00073 0.00017 -0.00074 -0.00184 2.11251 A14 2.07672 0.00095 -0.00285 0.00061 -0.00161 2.07511 A15 2.09212 -0.00021 0.00268 0.00013 0.00344 2.09557 A16 2.08712 -0.00034 0.00013 0.00054 0.00083 2.08795 A17 2.09124 0.00035 -0.00216 -0.00094 -0.00318 2.08806 A18 2.10482 0.00000 0.00203 0.00040 0.00235 2.10716 A19 1.97572 -0.00297 0.00976 -0.00698 0.00366 1.97939 A20 2.03083 0.00168 -0.00938 -0.00109 -0.01252 2.01831 A21 1.93423 -0.00247 0.00645 -0.00650 -0.00046 1.93377 A22 1.81385 0.00177 -0.00975 0.00783 -0.00114 1.81272 A23 1.86706 0.00017 0.01138 0.00084 0.01175 1.87881 A24 1.82830 0.00230 -0.00809 0.00768 0.00011 1.82841 A25 1.92502 0.00276 -0.00162 0.00726 0.00792 1.93294 A26 2.05820 -0.00521 -0.00650 -0.02132 -0.04053 2.01767 A27 1.91666 0.00165 -0.00009 0.00671 0.01045 1.92712 A28 1.89600 -0.00019 0.01839 0.00475 0.02763 1.92363 A29 1.88782 -0.00017 -0.00629 -0.00022 -0.00731 1.88051 A30 1.76886 0.00129 -0.00434 0.00369 0.00288 1.77175 A31 1.82801 -0.00142 -0.00307 -0.00973 -0.02251 1.80551 A32 1.80417 0.00098 -0.00547 0.00226 -0.00347 1.80070 A33 1.93305 -0.00047 0.00169 -0.00214 0.00223 1.93528 A34 2.12667 0.00433 -0.03330 -0.01123 -0.05769 2.06898 D1 -0.00722 0.00006 -0.00101 0.00119 0.00016 -0.00706 D2 3.12306 0.00030 -0.00213 0.00211 -0.00013 3.12293 D3 -3.14082 -0.00010 -0.00031 -0.00030 -0.00058 -3.14140 D4 -0.01055 0.00014 -0.00144 0.00063 -0.00086 -0.01141 D5 0.02410 -0.00021 0.00479 -0.00013 0.00471 0.02881 D6 -3.11983 -0.00011 0.00405 -0.00041 0.00365 -3.11618 D7 -3.12541 -0.00005 0.00412 0.00135 0.00546 -3.11995 D8 0.01384 0.00004 0.00337 0.00106 0.00441 0.01825 D9 -0.02990 0.00025 -0.00631 -0.00058 -0.00685 -0.03675 D10 3.05448 0.00066 -0.01472 0.00096 -0.01410 3.04038 D11 3.12284 0.00003 -0.00524 -0.00148 -0.00661 3.11623 D12 -0.07596 0.00043 -0.01365 0.00006 -0.01386 -0.08982 D13 0.04971 -0.00044 0.00979 -0.00108 0.00878 0.05849 D14 -3.08764 -0.00054 0.00889 0.00050 0.00956 -3.07807 D15 -3.03031 -0.00082 0.01871 -0.00283 0.01605 -3.01426 D16 0.11553 -0.00092 0.01781 -0.00124 0.01683 0.13236 D17 0.90189 -0.00233 -0.01494 -0.02488 -0.03944 0.86245 D18 3.00161 -0.00104 -0.02752 -0.02080 -0.04778 2.95383 D19 -1.19580 0.00128 -0.03998 -0.01649 -0.05686 -1.25265 D20 -2.30049 -0.00183 -0.02386 -0.02310 -0.04686 -2.34736 D21 -0.20078 -0.00055 -0.03644 -0.01903 -0.05520 -0.25597 D22 1.88501 0.00177 -0.04890 -0.01471 -0.06428 1.82073 D23 -0.03388 0.00039 -0.00624 0.00222 -0.00410 -0.03797 D24 3.11052 0.00018 -0.00569 0.00188 -0.00381 3.10672 D25 3.10379 0.00048 -0.00544 0.00073 -0.00491 3.09888 D26 -0.03499 0.00027 -0.00489 0.00039 -0.00462 -0.03961 D27 -1.84036 0.00180 0.05969 0.06041 0.12205 -1.71831 D28 0.35110 -0.00029 0.07865 0.05596 0.13406 0.48516 D29 2.36387 -0.00074 0.06855 0.05201 0.11951 2.48338 D30 1.30535 0.00170 0.05882 0.06197 0.12285 1.42820 D31 -2.78637 -0.00038 0.07778 0.05751 0.13486 -2.65152 D32 -0.77360 -0.00083 0.06768 0.05356 0.12030 -0.65329 D33 -0.00363 -0.00005 -0.00118 -0.00156 -0.00274 -0.00638 D34 3.14032 -0.00015 -0.00043 -0.00127 -0.00167 3.13865 D35 3.13513 0.00016 -0.00175 -0.00122 -0.00304 3.13208 D36 -0.00411 0.00007 -0.00099 -0.00093 -0.00197 -0.00607 D37 -0.09659 0.00049 -0.02278 -0.01109 -0.03480 -0.13139 D38 1.92888 -0.00019 -0.02443 -0.01637 -0.04235 1.88654 D39 2.08783 -0.00087 -0.02423 -0.01472 -0.03903 2.04880 D40 -2.16988 -0.00155 -0.02587 -0.01999 -0.04658 -2.21646 D41 -2.23871 0.00085 -0.01865 -0.00790 -0.02650 -2.26521 D42 -0.21323 0.00018 -0.02029 -0.01317 -0.03405 -0.24728 D43 -0.70399 -0.00157 -0.14547 -0.09335 -0.23497 -0.93896 D44 1.50161 -0.00212 -0.13635 -0.09620 -0.23237 1.26923 D45 -2.79576 -0.00178 -0.13851 -0.09301 -0.22880 -3.02456 D46 0.54472 0.00205 0.11061 0.06832 0.17383 0.71854 D47 -1.38944 0.00184 0.11774 0.07155 0.18812 -1.20131 Item Value Threshold Converged? Maximum Force 0.014584 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.281888 0.001800 NO RMS Displacement 0.060860 0.001200 NO Predicted change in Energy=-1.099636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130331 -1.183219 -0.106698 2 6 0 -1.746350 -1.208873 -0.097153 3 6 0 -0.986827 -0.014798 -0.010954 4 6 0 -1.668289 1.212039 0.020286 5 6 0 -3.079950 1.225848 0.037460 6 6 0 -3.806593 0.047758 -0.021067 7 1 0 0.932932 -0.831011 -0.612235 8 1 0 -3.703800 -2.108263 -0.173176 9 1 0 -1.213412 -2.160015 -0.145592 10 6 0 0.484585 -0.146654 0.125427 11 6 0 -0.965029 2.544399 0.030570 12 1 0 -3.597324 2.185164 0.095029 13 1 0 -4.896127 0.064075 -0.004734 14 1 0 -0.899232 2.948554 1.068234 15 16 0 1.472632 1.453431 -0.081648 16 8 0 0.312301 2.568327 -0.586859 17 8 0 1.923665 1.749570 1.289951 18 1 0 -1.528453 3.289202 -0.591462 19 1 0 0.754781 -0.516856 1.135111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384251 0.000000 3 C 2.443150 1.417787 0.000000 4 C 2.809084 2.425015 1.403743 0.000000 5 C 2.413903 2.779294 2.433662 1.411833 0.000000 6 C 1.407113 2.414437 2.820478 2.435078 1.385400 7 H 4.109711 2.754386 2.170995 3.367564 4.555875 8 H 1.090409 2.155526 3.433782 3.899377 3.398508 9 H 2.151794 1.091349 2.161348 3.406637 3.870600 10 C 3.767754 2.480912 1.483590 2.547934 3.820656 11 C 4.313063 3.835860 2.559626 1.506607 2.492291 12 H 3.406580 3.870726 3.415518 2.161882 1.091456 13 H 2.164296 3.398534 3.910101 3.425987 2.156386 14 H 4.840436 4.399992 3.154960 2.169131 2.964075 15 S 5.304698 4.177313 2.865246 3.151833 4.559823 16 O 5.114329 4.329560 2.948208 2.476061 3.701269 17 O 6.007891 4.913802 3.643667 3.847483 5.184513 18 H 4.775307 4.530397 3.398053 2.169884 2.657087 19 H 4.132823 2.872807 2.144464 3.178551 4.352818 6 7 8 9 10 6 C 0.000000 7 H 4.856420 0.000000 8 H 2.163823 4.829434 0.000000 9 H 3.407984 2.567256 2.491078 0.000000 10 C 4.298077 1.101592 4.634614 2.647692 0.000000 11 C 3.782905 3.925410 5.402744 4.714259 3.058128 12 H 2.150762 5.488238 4.303114 4.962007 4.701094 13 H 1.089779 5.928589 2.483761 4.304510 5.386410 14 H 4.248993 4.523926 5.914229 5.260186 3.519111 15 S 5.463497 2.406547 6.284067 4.502879 1.891927 16 O 4.861962 3.455622 6.178244 4.987959 2.812144 17 O 6.119705 3.355482 6.977964 5.214105 2.650043 18 H 4.002778 4.799479 5.834357 5.476497 4.046154 19 H 4.739375 1.784279 4.911532 2.866001 1.108836 11 12 13 14 15 11 C 0.000000 12 H 2.657477 0.000000 13 H 4.648311 2.489149 0.000000 14 H 1.115535 2.968096 5.044468 0.000000 15 S 2.673013 5.125535 6.518997 3.030406 0.000000 16 O 1.418930 3.987099 5.808431 2.086077 1.686594 17 O 3.249976 5.665589 7.143295 3.074974 1.473911 18 H 1.122097 2.443440 4.699673 1.807361 3.554783 19 H 3.680902 5.227189 5.793919 3.840481 2.424426 16 17 18 19 16 O 0.000000 17 O 2.605623 0.000000 18 H 1.976881 4.222239 0.000000 19 H 3.560803 2.554789 4.762383 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052065 -0.870665 -0.019557 2 6 0 -1.801872 -1.454791 -0.128941 3 6 0 -0.617026 -0.678367 -0.070417 4 6 0 -0.734327 0.714619 0.057354 5 6 0 -2.012819 1.297448 0.195337 6 6 0 -3.159399 0.520543 0.162066 7 1 0 0.758281 -2.161764 -0.858632 8 1 0 -3.956348 -1.478218 -0.065870 9 1 0 -1.708308 -2.535077 -0.252512 10 6 0 0.677652 -1.402806 -0.064285 11 6 0 0.450834 1.644778 0.049419 12 1 0 -2.088281 2.378312 0.326929 13 1 0 -4.143641 0.975343 0.271807 14 1 0 0.743399 1.921012 1.089860 15 16 0 2.217294 -0.329888 -0.304573 16 8 0 1.583343 1.188816 -0.673687 17 8 0 2.838228 -0.329283 1.032159 18 1 0 0.201565 2.591701 -0.498581 19 1 0 0.838204 -1.913919 0.906541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3033910 0.6850732 0.5654092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9543202632 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008399 -0.000410 0.002437 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747976483652E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.005089702 0.001926973 0.000000404 2 6 0.008604479 0.000354552 -0.000017496 3 6 -0.003312813 0.000280798 0.002283944 4 6 0.004931419 -0.002230736 -0.001716575 5 6 0.003696034 0.004802523 -0.001059787 6 6 -0.001468509 -0.004991595 -0.000252212 7 1 -0.002662859 -0.002585472 0.000175411 8 1 0.000794602 0.000413699 0.000116247 9 1 -0.001317619 0.000139209 0.000057160 10 6 0.010495034 0.021606929 -0.004005507 11 6 -0.011466233 0.005952758 0.003022309 12 1 -0.000410920 -0.000790139 -0.000199540 13 1 0.000742921 0.000399470 -0.000011713 14 1 0.002936687 -0.001727890 -0.002441396 15 16 -0.006265577 -0.007703809 0.008227187 16 8 0.003685145 -0.011023217 0.002623608 17 8 -0.003942331 -0.001033983 -0.008845278 18 1 0.002037786 -0.001470773 0.001989265 19 1 -0.001987542 -0.002319297 0.000053970 ------------------------------------------------------------------- Cartesian Forces: Max 0.021606929 RMS 0.005034250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016789268 RMS 0.002598317 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.43D-03 DEPred=-1.10D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 2.9003D+00 1.7911D+00 Trust test= 1.30D+00 RLast= 5.97D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01822 0.01841 0.01961 0.02022 Eigenvalues --- 0.02046 0.02127 0.02158 0.02208 0.02293 Eigenvalues --- 0.04147 0.05478 0.06819 0.07757 0.08377 Eigenvalues --- 0.10220 0.12200 0.12524 0.12863 0.13102 Eigenvalues --- 0.15999 0.16000 0.16020 0.16174 0.17073 Eigenvalues --- 0.21343 0.22002 0.22267 0.23021 0.24222 Eigenvalues --- 0.24716 0.31853 0.33654 0.33685 0.33721 Eigenvalues --- 0.33791 0.37231 0.37238 0.37951 0.39161 Eigenvalues --- 0.39408 0.39818 0.40689 0.42635 0.44470 Eigenvalues --- 0.46107 0.48119 0.48465 0.57613 0.65554 Eigenvalues --- 1.14990 RFO step: Lambda=-2.15883762D-03 EMin= 2.35577133D-03 Quartic linear search produced a step of 0.48176. Iteration 1 RMS(Cart)= 0.04645672 RMS(Int)= 0.00259655 Iteration 2 RMS(Cart)= 0.00251000 RMS(Int)= 0.00137188 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00137186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61586 0.00347 -0.00087 0.00536 0.00477 2.62063 R2 2.65906 -0.00207 0.00041 -0.00517 -0.00436 2.65470 R3 2.06058 -0.00078 -0.00013 -0.00159 -0.00172 2.05886 R4 2.67923 -0.00284 -0.00032 -0.00594 -0.00637 2.67286 R5 2.06235 -0.00077 0.00024 -0.00216 -0.00192 2.06043 R6 2.65269 -0.00386 0.00041 -0.00113 -0.00083 2.65186 R7 2.80358 -0.00273 0.00268 0.00304 0.00681 2.81039 R8 2.66798 -0.00172 -0.00079 -0.00464 -0.00571 2.66227 R9 2.84707 -0.00439 0.00139 -0.00166 -0.00115 2.84593 R10 2.61803 0.00312 -0.00079 0.00501 0.00434 2.62237 R11 2.06255 -0.00051 0.00002 -0.00169 -0.00167 2.06088 R12 2.05938 -0.00074 -0.00007 -0.00159 -0.00166 2.05772 R13 2.08171 0.00040 0.00006 0.00451 0.00457 2.08627 R14 3.57522 -0.01679 0.01014 -0.03501 -0.02383 3.55140 R15 2.09540 0.00034 0.00034 0.00484 0.00518 2.10057 R16 2.10806 -0.00272 -0.00041 -0.00640 -0.00680 2.10125 R17 2.68139 0.00130 0.00135 0.01075 0.01059 2.69198 R18 2.12046 -0.00310 0.00088 -0.00773 -0.00685 2.11360 R19 3.18720 -0.00592 -0.00097 -0.02246 -0.02376 3.16344 R20 2.78529 -0.00965 0.00243 -0.00663 -0.00420 2.78108 A1 2.09013 -0.00010 0.00032 0.00145 0.00198 2.09211 A2 2.10658 -0.00042 0.00118 -0.00293 -0.00185 2.10473 A3 2.08645 0.00052 -0.00150 0.00149 -0.00011 2.08634 A4 2.11814 -0.00119 -0.00053 -0.00446 -0.00531 2.11283 A5 2.09911 -0.00051 0.00173 -0.00395 -0.00206 2.09705 A6 2.06588 0.00171 -0.00120 0.00844 0.00739 2.07327 A7 2.06844 0.00173 -0.00019 0.00492 0.00455 2.07299 A8 2.05110 -0.00234 0.00308 -0.00328 0.00128 2.05238 A9 2.16169 0.00065 -0.00308 -0.00085 -0.00526 2.15643 A10 2.08773 0.00087 0.00069 -0.00008 0.00144 2.08917 A11 2.14891 -0.00033 -0.00806 -0.00508 -0.01664 2.13226 A12 2.04653 -0.00053 0.00737 0.00515 0.01517 2.06171 A13 2.11251 -0.00082 -0.00088 -0.00175 -0.00327 2.10924 A14 2.07511 0.00117 -0.00078 0.00398 0.00352 2.07863 A15 2.09557 -0.00035 0.00166 -0.00222 -0.00025 2.09532 A16 2.08795 -0.00045 0.00040 0.00053 0.00098 2.08894 A17 2.08806 0.00065 -0.00153 0.00153 -0.00003 2.08803 A18 2.10716 -0.00020 0.00113 -0.00206 -0.00095 2.10621 A19 1.97939 -0.00319 0.00176 -0.02213 -0.02022 1.95917 A20 2.01831 0.00227 -0.00603 0.00776 0.00036 2.01867 A21 1.93377 -0.00230 -0.00022 -0.01637 -0.01631 1.91746 A22 1.81272 0.00155 -0.00055 0.02181 0.02157 1.83428 A23 1.87881 0.00000 0.00566 -0.00898 -0.00403 1.87478 A24 1.82841 0.00215 0.00005 0.02177 0.02235 1.85076 A25 1.93294 0.00282 0.00381 0.01388 0.01856 1.95150 A26 2.01767 -0.00546 -0.01953 -0.02864 -0.05384 1.96383 A27 1.92712 0.00174 0.00504 0.01029 0.01693 1.94405 A28 1.92363 -0.00087 0.01331 -0.00840 0.00596 1.92959 A29 1.88051 0.00007 -0.00352 0.00325 -0.00096 1.87956 A30 1.77175 0.00191 0.00139 0.01121 0.01541 1.78716 A31 1.80551 -0.00185 -0.01084 -0.01271 -0.02767 1.77784 A32 1.80070 0.00147 -0.00167 0.00860 0.00661 1.80732 A33 1.93528 -0.00109 0.00107 -0.00936 -0.00759 1.92769 A34 2.06898 0.00457 -0.02779 0.01326 -0.02291 2.04606 D1 -0.00706 0.00010 0.00008 0.00316 0.00334 -0.00372 D2 3.12293 0.00042 -0.00006 0.00552 0.00576 3.12869 D3 -3.14140 -0.00012 -0.00028 0.00067 0.00033 -3.14107 D4 -0.01141 0.00021 -0.00042 0.00303 0.00275 -0.00867 D5 0.02881 -0.00031 0.00227 -0.00536 -0.00324 0.02557 D6 -3.11618 -0.00017 0.00176 -0.00482 -0.00318 -3.11936 D7 -3.11995 -0.00010 0.00263 -0.00292 -0.00026 -3.12021 D8 0.01825 0.00004 0.00212 -0.00238 -0.00020 0.01804 D9 -0.03675 0.00037 -0.00330 0.00560 0.00249 -0.03426 D10 3.04038 0.00101 -0.00679 0.01863 0.01247 3.05285 D11 3.11623 0.00007 -0.00318 0.00336 0.00017 3.11640 D12 -0.08982 0.00070 -0.00668 0.01639 0.01015 -0.07967 D13 0.05849 -0.00065 0.00423 -0.01208 -0.00827 0.05022 D14 -3.07807 -0.00077 0.00461 -0.00757 -0.00332 -3.08140 D15 -3.01426 -0.00122 0.00773 -0.02592 -0.01917 -3.03343 D16 0.13236 -0.00133 0.00811 -0.02141 -0.01422 0.11814 D17 0.86245 -0.00267 -0.01900 -0.03444 -0.05339 0.80906 D18 2.95383 -0.00138 -0.02302 -0.01667 -0.04022 2.91361 D19 -1.25265 0.00128 -0.02739 0.00489 -0.02310 -1.27575 D20 -2.34736 -0.00196 -0.02258 -0.02043 -0.04248 -2.38984 D21 -0.25597 -0.00067 -0.02659 -0.00266 -0.02931 -0.28529 D22 1.82073 0.00199 -0.03097 0.01890 -0.01219 1.80853 D23 -0.03797 0.00056 -0.00197 0.01034 0.00872 -0.02925 D24 3.10672 0.00027 -0.00183 0.00951 0.00784 3.11456 D25 3.09888 0.00067 -0.00237 0.00605 0.00389 3.10277 D26 -0.03961 0.00037 -0.00223 0.00522 0.00300 -0.03661 D27 -1.71831 0.00215 0.05880 0.05289 0.11209 -1.60622 D28 0.48516 -0.00108 0.06459 0.02988 0.09248 0.57764 D29 2.48338 -0.00086 0.05757 0.03336 0.08963 2.57301 D30 1.42820 0.00203 0.05918 0.05732 0.11700 1.54520 D31 -2.65152 -0.00120 0.06497 0.03431 0.09739 -2.55413 D32 -0.65329 -0.00097 0.05796 0.03779 0.09454 -0.55875 D33 -0.00638 -0.00006 -0.00132 -0.00135 -0.00276 -0.00914 D34 3.13865 -0.00019 -0.00080 -0.00189 -0.00282 3.13583 D35 3.13208 0.00024 -0.00147 -0.00050 -0.00186 3.13022 D36 -0.00607 0.00010 -0.00095 -0.00104 -0.00192 -0.00800 D37 -0.13139 0.00111 -0.01677 0.00349 -0.01273 -0.14412 D38 1.88654 -0.00022 -0.02040 -0.00826 -0.02880 1.85774 D39 2.04880 -0.00035 -0.01880 -0.00335 -0.02201 2.02679 D40 -2.21646 -0.00169 -0.02244 -0.01510 -0.03808 -2.25453 D41 -2.26521 0.00106 -0.01277 0.00350 -0.00871 -2.27392 D42 -0.24728 -0.00027 -0.01640 -0.00825 -0.02478 -0.27206 D43 -0.93896 -0.00057 -0.11320 -0.04135 -0.15312 -1.09208 D44 1.26923 -0.00189 -0.11195 -0.05285 -0.16553 1.10370 D45 -3.02456 -0.00120 -0.11023 -0.04688 -0.15649 3.10214 D46 0.71854 0.00151 0.08374 0.02653 0.10810 0.82664 D47 -1.20131 0.00118 0.09063 0.02666 0.11677 -1.08455 Item Value Threshold Converged? Maximum Force 0.016789 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.222609 0.001800 NO RMS Displacement 0.047215 0.001200 NO Predicted change in Energy=-1.615064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127264 -1.182241 -0.117590 2 6 0 -1.740934 -1.207014 -0.092577 3 6 0 -0.991409 -0.011414 0.003983 4 6 0 -1.674898 1.213855 0.032726 5 6 0 -3.083631 1.227613 0.026857 6 6 0 -3.806544 0.045082 -0.041845 7 1 0 0.913143 -0.853912 -0.576499 8 1 0 -3.697120 -2.107871 -0.191656 9 1 0 -1.209242 -2.157790 -0.138949 10 6 0 0.484457 -0.132811 0.141191 11 6 0 -0.952089 2.534828 0.057439 12 1 0 -3.604844 2.184354 0.075124 13 1 0 -4.895359 0.058698 -0.040812 14 1 0 -0.781432 2.893054 1.096164 15 16 0 1.459023 1.453149 -0.117244 16 8 0 0.273809 2.499601 -0.667288 17 8 0 1.881337 1.823912 1.242920 18 1 0 -1.528662 3.325422 -0.484320 19 1 0 0.740840 -0.487837 1.162868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386777 0.000000 3 C 2.438748 1.414415 0.000000 4 C 2.805929 2.425009 1.403306 0.000000 5 C 2.414574 2.782896 2.431688 1.408812 0.000000 6 C 1.404806 2.416002 2.816075 2.432181 1.387697 7 H 4.079618 2.720842 2.161962 3.368200 4.546536 8 H 1.089502 2.155929 3.428452 3.895330 3.398467 9 H 2.151967 1.090332 2.162132 3.407976 3.873214 10 C 3.769986 2.482120 1.487193 2.547173 3.820351 11 C 4.310293 3.827030 2.547107 1.505999 2.500644 12 H 3.405758 3.873456 3.414162 2.160638 1.090571 13 H 2.161478 3.399280 3.904837 3.422158 2.157151 14 H 4.856352 4.375421 3.110126 2.179195 3.035990 15 S 5.289547 4.161345 2.857316 3.146620 4.550532 16 O 5.042363 4.257755 2.890775 2.437340 3.656802 17 O 5.997835 4.908249 3.627128 3.805726 5.146386 18 H 4.796774 4.554283 3.414902 2.178861 2.660833 19 H 4.133280 2.872727 2.137915 3.163664 4.342796 6 7 8 9 10 6 C 0.000000 7 H 4.834200 0.000000 8 H 2.160931 4.793229 0.000000 9 H 3.407059 2.529044 2.488937 0.000000 10 C 4.298586 1.104009 4.636511 2.654738 0.000000 11 C 3.789012 3.919761 5.399250 4.703761 3.031003 12 H 2.151941 5.483418 4.301498 4.963764 4.700638 13 H 1.088901 5.904110 2.480434 4.302315 5.386299 14 H 4.307821 4.439498 5.930344 5.217236 3.416184 15 S 5.451104 2.414835 6.266755 4.489876 1.879318 16 O 4.802617 3.415120 6.101091 4.916287 2.761812 17 O 6.096462 3.379116 6.973960 5.226394 2.644588 18 H 4.018104 4.841254 5.857349 5.503356 4.050098 19 H 4.734347 1.785804 4.914747 2.878592 1.111576 11 12 13 14 15 11 C 0.000000 12 H 2.675865 0.000000 13 H 4.657280 2.489435 0.000000 14 H 1.111935 3.084871 5.123542 0.000000 15 S 2.648397 5.120001 6.506036 2.926658 0.000000 16 O 1.424534 3.961629 5.750720 2.092391 1.674020 17 O 3.152629 5.620662 7.119520 2.873142 1.471686 18 H 1.118471 2.434244 4.711988 1.800896 3.544914 19 H 3.636549 5.216202 5.789153 3.708394 2.433495 16 17 18 19 16 O 0.000000 17 O 2.586426 0.000000 18 H 1.991070 4.106822 0.000000 19 H 3.534456 2.579016 4.733373 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.045507 -0.861098 -0.026631 2 6 0 -1.794217 -1.452818 -0.112014 3 6 0 -0.613767 -0.676906 -0.040829 4 6 0 -0.727595 0.716811 0.076916 5 6 0 -2.002639 1.306554 0.182832 6 6 0 -3.151831 0.530009 0.137677 7 1 0 0.734579 -2.189808 -0.793938 8 1 0 -3.949894 -1.466116 -0.081877 9 1 0 -1.706138 -2.533436 -0.227468 10 6 0 0.685786 -1.399839 -0.024259 11 6 0 0.475985 1.622019 0.082209 12 1 0 -2.078618 2.388200 0.299518 13 1 0 -4.135751 0.988212 0.225174 14 1 0 0.841513 1.817363 1.114017 15 16 0 2.210477 -0.339871 -0.313431 16 8 0 1.531972 1.130443 -0.737876 17 8 0 2.829273 -0.255015 1.019142 18 1 0 0.245571 2.609669 -0.389422 19 1 0 0.833854 -1.887963 0.963370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3333822 0.6898098 0.5716227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8430804862 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007268 -0.000973 0.000312 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767577859786E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 -0.003722540 0.001197917 -0.000175495 2 6 0.005858624 0.000001309 -0.000104174 3 6 -0.000048587 -0.000226953 0.001761696 4 6 0.002712473 -0.000357856 -0.000455567 5 6 0.002497997 0.003781658 -0.000703251 6 6 -0.001296706 -0.003601206 -0.000136951 7 1 -0.001400575 -0.001059874 0.000864823 8 1 0.000581264 -0.000076736 0.000142344 9 1 -0.000977327 -0.000021531 0.000126467 10 6 0.006906143 0.015115378 -0.002895877 11 6 -0.009227010 0.003756319 0.000881916 12 1 -0.000482125 -0.000459962 -0.000170088 13 1 0.000278851 0.000524942 -0.000047129 14 1 0.002135203 -0.001573261 -0.001351402 15 16 -0.002966368 -0.010983873 0.005981186 16 8 0.000360633 -0.002533076 0.001992254 17 8 -0.002377813 -0.000780377 -0.005604772 18 1 0.002078969 -0.001682115 0.000922258 19 1 -0.000911104 -0.001020704 -0.001028237 ------------------------------------------------------------------- Cartesian Forces: Max 0.015115378 RMS 0.003554078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013574962 RMS 0.001812527 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.96D-03 DEPred=-1.62D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 3.0123D+00 1.2856D+00 Trust test= 1.21D+00 RLast= 4.29D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01776 0.01850 0.01907 0.02019 Eigenvalues --- 0.02037 0.02126 0.02157 0.02205 0.02292 Eigenvalues --- 0.04061 0.05573 0.06642 0.07079 0.08027 Eigenvalues --- 0.10194 0.11016 0.12144 0.12623 0.12867 Eigenvalues --- 0.15895 0.16000 0.16008 0.16030 0.16610 Eigenvalues --- 0.17935 0.21987 0.22049 0.22761 0.24175 Eigenvalues --- 0.24691 0.29544 0.33654 0.33685 0.33719 Eigenvalues --- 0.33764 0.37232 0.37281 0.37891 0.38993 Eigenvalues --- 0.39383 0.39802 0.40532 0.42501 0.44637 Eigenvalues --- 0.45124 0.46231 0.48454 0.54567 0.59847 Eigenvalues --- 1.14542 RFO step: Lambda=-1.37075038D-03 EMin= 4.48569753D-03 Quartic linear search produced a step of 0.64610. Iteration 1 RMS(Cart)= 0.02820261 RMS(Int)= 0.00070280 Iteration 2 RMS(Cart)= 0.00057312 RMS(Int)= 0.00054196 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00054196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 0.00293 0.00308 0.00687 0.01005 2.63068 R2 2.65470 -0.00083 -0.00282 -0.00496 -0.00765 2.64705 R3 2.05886 -0.00025 -0.00111 -0.00061 -0.00172 2.05714 R4 2.67286 -0.00127 -0.00412 -0.00393 -0.00809 2.66477 R5 2.06043 -0.00046 -0.00124 -0.00210 -0.00335 2.05708 R6 2.65186 -0.00104 -0.00053 0.00057 -0.00010 2.65176 R7 2.81039 -0.00207 0.00440 -0.00168 0.00292 2.81330 R8 2.66227 -0.00076 -0.00369 -0.00257 -0.00635 2.65592 R9 2.84593 -0.00337 -0.00074 -0.00476 -0.00574 2.84019 R10 2.62237 0.00258 0.00281 0.00612 0.00896 2.63133 R11 2.06088 -0.00018 -0.00108 -0.00096 -0.00205 2.05884 R12 2.05772 -0.00027 -0.00107 -0.00085 -0.00192 2.05580 R13 2.08627 -0.00041 0.00295 0.00300 0.00595 2.09223 R14 3.55140 -0.01357 -0.01539 -0.05023 -0.06531 3.48608 R15 2.10057 -0.00083 0.00335 0.00161 0.00495 2.10553 R16 2.10125 -0.00144 -0.00440 -0.00376 -0.00816 2.09309 R17 2.69198 0.00089 0.00684 0.00792 0.01435 2.70633 R18 2.11360 -0.00271 -0.00443 -0.01027 -0.01469 2.09891 R19 3.16344 0.00032 -0.01535 -0.01594 -0.03125 3.13219 R20 2.78108 -0.00606 -0.00272 -0.00844 -0.01115 2.76993 A1 2.09211 0.00006 0.00128 0.00093 0.00224 2.09435 A2 2.10473 -0.00058 -0.00120 -0.00571 -0.00692 2.09781 A3 2.08634 0.00052 -0.00007 0.00477 0.00468 2.09102 A4 2.11283 -0.00059 -0.00343 -0.00231 -0.00587 2.10696 A5 2.09705 -0.00058 -0.00133 -0.00727 -0.00854 2.08851 A6 2.07327 0.00118 0.00478 0.00958 0.01442 2.08770 A7 2.07299 0.00059 0.00294 0.00295 0.00581 2.07880 A8 2.05238 -0.00150 0.00082 -0.00678 -0.00545 2.04692 A9 2.15643 0.00094 -0.00340 0.00472 0.00061 2.15704 A10 2.08917 0.00087 0.00093 -0.00029 0.00086 2.09003 A11 2.13226 -0.00057 -0.01075 0.00789 -0.00399 2.12827 A12 2.06171 -0.00030 0.00980 -0.00762 0.00308 2.06478 A13 2.10924 -0.00060 -0.00211 -0.00027 -0.00263 2.10661 A14 2.07863 0.00097 0.00227 0.00585 0.00825 2.08687 A15 2.09532 -0.00037 -0.00016 -0.00558 -0.00561 2.08971 A16 2.08894 -0.00031 0.00063 -0.00029 0.00032 2.08926 A17 2.08803 0.00069 -0.00002 0.00525 0.00524 2.09327 A18 2.10621 -0.00039 -0.00061 -0.00496 -0.00556 2.10065 A19 1.95917 -0.00178 -0.01306 -0.01988 -0.03337 1.92580 A20 2.01867 0.00179 0.00023 0.01504 0.01461 2.03328 A21 1.91746 -0.00105 -0.01054 -0.01033 -0.02123 1.89623 A22 1.83428 0.00055 0.01394 0.01641 0.03064 1.86493 A23 1.87478 -0.00028 -0.00260 -0.01775 -0.02200 1.85278 A24 1.85076 0.00084 0.01444 0.01682 0.03149 1.88225 A25 1.95150 0.00101 0.01199 0.00153 0.01316 1.96466 A26 1.96383 -0.00311 -0.03479 0.00881 -0.02767 1.93615 A27 1.94405 0.00165 0.01094 0.00587 0.01708 1.96113 A28 1.92959 -0.00077 0.00385 -0.02713 -0.02335 1.90623 A29 1.87956 0.00053 -0.00062 0.01321 0.01201 1.89157 A30 1.78716 0.00080 0.00996 -0.00246 0.00883 1.79598 A31 1.77784 -0.00088 -0.01788 0.01123 -0.00790 1.76994 A32 1.80732 0.00074 0.00427 0.00816 0.01226 1.81957 A33 1.92769 -0.00100 -0.00490 -0.01142 -0.01618 1.91151 A34 2.04606 0.00242 -0.01480 0.05189 0.03407 2.08013 D1 -0.00372 0.00009 0.00216 0.00269 0.00494 0.00122 D2 3.12869 0.00027 0.00372 0.00272 0.00657 3.13526 D3 -3.14107 -0.00004 0.00021 0.00287 0.00308 -3.13799 D4 -0.00867 0.00015 0.00177 0.00289 0.00472 -0.00395 D5 0.02557 -0.00022 -0.00209 -0.00832 -0.01047 0.01511 D6 -3.11936 -0.00015 -0.00205 -0.00787 -0.00999 -3.12935 D7 -3.12021 -0.00010 -0.00017 -0.00851 -0.00865 -3.12886 D8 0.01804 -0.00003 -0.00013 -0.00806 -0.00817 0.00987 D9 -0.03426 0.00027 0.00161 0.00999 0.01165 -0.02261 D10 3.05285 0.00078 0.00806 0.02765 0.03603 3.08888 D11 3.11640 0.00010 0.00011 0.01005 0.01013 3.12653 D12 -0.07967 0.00060 0.00656 0.02772 0.03451 -0.04516 D13 0.05022 -0.00048 -0.00534 -0.01703 -0.02259 0.02763 D14 -3.08140 -0.00052 -0.00215 -0.01491 -0.01724 -3.09864 D15 -3.03343 -0.00094 -0.01239 -0.03543 -0.04842 -3.08185 D16 0.11814 -0.00098 -0.00919 -0.03331 -0.04307 0.07507 D17 0.80906 -0.00157 -0.03450 -0.00671 -0.04056 0.76849 D18 2.91361 -0.00090 -0.02599 0.01088 -0.01536 2.89825 D19 -1.27575 0.00064 -0.01493 0.03544 0.01975 -1.25601 D20 -2.38984 -0.00105 -0.02745 0.01179 -0.01483 -2.40467 D21 -0.28529 -0.00038 -0.01894 0.02937 0.01037 -0.27492 D22 1.80853 0.00115 -0.00788 0.05394 0.04548 1.85402 D23 -0.02925 0.00040 0.00564 0.01180 0.01758 -0.01167 D24 3.11456 0.00022 0.00507 0.01173 0.01686 3.13142 D25 3.10277 0.00044 0.00251 0.00986 0.01238 3.11515 D26 -0.03661 0.00026 0.00194 0.00978 0.01166 -0.02495 D27 -1.60622 0.00178 0.07242 -0.01501 0.05757 -1.54866 D28 0.57764 -0.00087 0.05975 -0.04314 0.01570 0.59333 D29 2.57301 -0.00074 0.05791 -0.03706 0.02005 2.59307 D30 1.54520 0.00174 0.07559 -0.01297 0.06285 1.60805 D31 -2.55413 -0.00092 0.06292 -0.04109 0.02098 -2.53314 D32 -0.55875 -0.00079 0.06108 -0.03501 0.02534 -0.53341 D33 -0.00914 -0.00004 -0.00178 0.00109 -0.00077 -0.00990 D34 3.13583 -0.00011 -0.00182 0.00061 -0.00126 3.13457 D35 3.13022 0.00014 -0.00120 0.00118 -0.00003 3.13020 D36 -0.00800 0.00007 -0.00124 0.00071 -0.00053 -0.00852 D37 -0.14412 0.00101 -0.00822 0.02691 0.01915 -0.12497 D38 1.85774 -0.00014 -0.01860 0.02139 0.00287 1.86061 D39 2.02679 0.00031 -0.01422 0.02374 0.00961 2.03641 D40 -2.25453 -0.00084 -0.02460 0.01821 -0.00666 -2.26120 D41 -2.27392 0.00059 -0.00563 0.01796 0.01269 -2.26123 D42 -0.27206 -0.00056 -0.01601 0.01244 -0.00359 -0.27565 D43 -1.09208 0.00067 -0.09893 0.09704 -0.00206 -1.09413 D44 1.10370 -0.00096 -0.10695 0.08456 -0.02238 1.08132 D45 3.10214 -0.00026 -0.10111 0.08724 -0.01392 3.08822 D46 0.82664 0.00025 0.06984 -0.07834 -0.00905 0.81758 D47 -1.08455 0.00019 0.07544 -0.08874 -0.01351 -1.09806 Item Value Threshold Converged? Maximum Force 0.013575 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.091904 0.001800 NO RMS Displacement 0.028161 0.001200 NO Predicted change in Energy=-1.111548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119446 -1.181143 -0.112082 2 6 0 -1.728147 -1.199528 -0.068827 3 6 0 -0.994396 0.001105 0.023766 4 6 0 -1.684333 1.222857 0.044447 5 6 0 -3.089253 1.231136 0.006697 6 6 0 -3.805510 0.039198 -0.065058 7 1 0 0.869818 -0.861940 -0.582738 8 1 0 -3.677472 -2.113343 -0.180203 9 1 0 -1.200734 -2.151287 -0.099744 10 6 0 0.486010 -0.110741 0.134334 11 6 0 -0.964815 2.541720 0.086829 12 1 0 -3.622184 2.181033 0.032522 13 1 0 -4.893093 0.051774 -0.087406 14 1 0 -0.755451 2.878656 1.120975 15 16 0 1.451402 1.436413 -0.143979 16 8 0 0.263903 2.478034 -0.646099 17 8 0 1.907939 1.822601 1.194286 18 1 0 -1.524569 3.345533 -0.436817 19 1 0 0.739508 -0.493400 1.149589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392093 0.000000 3 C 2.435570 1.410136 0.000000 4 C 2.804152 2.425428 1.403253 0.000000 5 C 2.415390 2.786834 2.429341 1.405452 0.000000 6 C 1.400760 2.418656 2.812775 2.431549 1.392440 7 H 4.029595 2.669736 2.141958 3.356102 4.516929 8 H 1.088591 2.155767 3.422191 3.892724 3.400952 9 H 2.150068 1.088561 2.165784 3.411672 3.875387 10 C 3.769057 2.475726 1.488736 2.548911 3.820920 11 C 4.306009 3.821497 2.541570 1.502965 2.497457 12 H 3.402628 3.876318 3.414298 2.161830 1.089489 13 H 2.160211 3.403378 3.900611 3.418327 2.157217 14 H 4.857043 4.358136 3.088893 2.182523 3.066361 15 S 5.267378 4.130783 2.840806 3.148642 4.547790 16 O 5.012166 4.222082 2.857834 2.418253 3.636558 17 O 6.000307 4.893857 3.620983 3.819194 5.170313 18 H 4.810393 4.564476 3.417370 2.182405 2.667511 19 H 4.117807 2.841210 2.125661 3.168893 4.351970 6 7 8 9 10 6 C 0.000000 7 H 4.789440 0.000000 8 H 2.159419 4.733486 0.000000 9 H 3.403570 2.486541 2.478335 0.000000 10 C 4.298765 1.107159 4.630759 2.657767 0.000000 11 C 3.788830 3.924168 5.394389 4.702636 3.023689 12 H 2.151879 5.460431 4.299997 4.964868 4.705300 13 H 1.087885 5.855883 2.484769 4.299668 5.386123 14 H 4.332673 4.419976 5.928855 5.195071 3.383959 15 S 5.439997 2.411052 6.237582 4.461768 1.844756 16 O 4.779713 3.395081 6.068957 4.886132 2.712962 17 O 6.116370 3.382642 6.969770 5.208661 2.623584 18 H 4.033949 4.843264 5.873685 5.516658 4.039117 19 H 4.734577 1.775883 4.888995 2.841472 1.114196 11 12 13 14 15 11 C 0.000000 12 H 2.682285 0.000000 13 H 4.654198 2.482607 0.000000 14 H 1.107618 3.144768 5.154757 0.000000 15 S 2.667036 5.130973 6.494077 2.924102 0.000000 16 O 1.432127 3.956060 5.726559 2.078973 1.657484 17 O 3.161694 5.662193 7.143710 2.866055 1.465783 18 H 1.110696 2.444653 4.724181 1.798953 3.547802 19 H 3.639523 5.236868 5.792544 3.688696 2.429874 16 17 18 19 16 O 0.000000 17 O 2.553324 0.000000 18 H 1.998746 4.094134 0.000000 19 H 3.504300 2.594434 4.730764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032572 -0.875901 -0.023100 2 6 0 -1.770312 -1.459673 -0.085036 3 6 0 -0.605969 -0.667227 -0.015640 4 6 0 -0.733920 0.726210 0.089635 5 6 0 -2.012399 1.305985 0.157811 6 6 0 -3.156053 0.513223 0.108104 7 1 0 0.704397 -2.177637 -0.783486 8 1 0 -3.925743 -1.496122 -0.074101 9 1 0 -1.680650 -2.540278 -0.181051 10 6 0 0.703141 -1.376135 -0.019684 11 6 0 0.462881 1.635062 0.113226 12 1 0 -2.108142 2.387412 0.249114 13 1 0 -4.142838 0.967287 0.167900 14 1 0 0.850908 1.800424 1.137388 15 16 0 2.198703 -0.341102 -0.328112 16 8 0 1.513782 1.118766 -0.711415 17 8 0 2.849534 -0.247894 0.981945 18 1 0 0.251322 2.624419 -0.345097 19 1 0 0.836204 -1.884119 0.963006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3564978 0.6932165 0.5730761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4058340953 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000801 -0.000779 -0.001924 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778165294382E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000408825 -0.000067131 -0.000079721 2 6 -0.000130402 -0.000119977 -0.000122957 3 6 0.001459689 -0.000124625 0.000303742 4 6 -0.000034705 0.000899077 -0.000000656 5 6 0.000072206 0.000704862 -0.000249313 6 6 -0.000325174 -0.000414451 0.000095983 7 1 0.000888665 0.000318356 0.000438216 8 1 0.000067995 -0.000355475 0.000041904 9 1 -0.000038687 -0.000173143 0.000095717 10 6 0.001136325 0.002709545 -0.000016044 11 6 -0.000112042 -0.000360134 -0.000047413 12 1 -0.000263371 0.000108918 -0.000036728 13 1 -0.000223698 0.000268077 -0.000073981 14 1 0.000477325 -0.000908842 0.000928547 15 16 0.001174371 -0.007812650 0.002271418 16 8 -0.005819939 0.005218068 -0.002962763 17 8 0.000573197 -0.000111984 0.000771714 18 1 0.000909481 -0.000190974 -0.000594370 19 1 0.000597588 0.000412482 -0.000763295 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812650 RMS 0.001659639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006196476 RMS 0.000884798 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 Update second derivatives using D2CorX and points 10 11 12 DE= -1.06D-03 DEPred=-1.11D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.0123D+00 5.9378D-01 Trust test= 9.52D-01 RLast= 1.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.01747 0.01855 0.01900 0.02018 Eigenvalues --- 0.02039 0.02123 0.02154 0.02204 0.02292 Eigenvalues --- 0.03998 0.05637 0.06980 0.07060 0.07985 Eigenvalues --- 0.10305 0.11607 0.12090 0.12480 0.13026 Eigenvalues --- 0.15855 0.16000 0.16004 0.16030 0.16768 Eigenvalues --- 0.19044 0.21991 0.22098 0.22764 0.24138 Eigenvalues --- 0.24732 0.28951 0.33654 0.33685 0.33721 Eigenvalues --- 0.33789 0.37232 0.37292 0.37926 0.38900 Eigenvalues --- 0.39402 0.39821 0.40554 0.42521 0.44539 Eigenvalues --- 0.45581 0.46311 0.48457 0.53695 0.60150 Eigenvalues --- 1.14646 RFO step: Lambda=-2.13136916D-04 EMin= 4.21140731D-03 Quartic linear search produced a step of -0.01713. Iteration 1 RMS(Cart)= 0.01563529 RMS(Int)= 0.00024415 Iteration 2 RMS(Cart)= 0.00026757 RMS(Int)= 0.00006613 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 0.00063 -0.00017 0.00180 0.00165 2.63232 R2 2.64705 0.00046 0.00013 0.00073 0.00089 2.64794 R3 2.05714 0.00027 0.00003 0.00062 0.00065 2.05779 R4 2.66477 0.00072 0.00014 0.00047 0.00060 2.66537 R5 2.05708 0.00013 0.00006 0.00017 0.00023 2.05731 R6 2.65176 0.00119 0.00000 0.00220 0.00218 2.65394 R7 2.81330 0.00045 -0.00005 0.00138 0.00139 2.81470 R8 2.65592 0.00046 0.00011 -0.00014 -0.00005 2.65587 R9 2.84019 -0.00066 0.00010 -0.00177 -0.00173 2.83846 R10 2.63133 0.00057 -0.00015 0.00164 0.00149 2.63282 R11 2.05884 0.00022 0.00004 0.00050 0.00053 2.05937 R12 2.05580 0.00023 0.00003 0.00050 0.00054 2.05634 R13 2.09223 -0.00019 -0.00010 -0.00005 -0.00016 2.09207 R14 3.48608 -0.00439 0.00112 -0.00466 -0.00348 3.48260 R15 2.10553 -0.00070 -0.00008 -0.00141 -0.00150 2.10403 R16 2.09309 0.00068 0.00014 0.00109 0.00123 2.09432 R17 2.70633 -0.00134 -0.00025 -0.00074 -0.00106 2.70527 R18 2.09891 -0.00032 0.00025 -0.00189 -0.00164 2.09727 R19 3.13219 0.00620 0.00054 0.00326 0.00378 3.13597 R20 2.76993 0.00085 0.00019 0.00120 0.00139 2.77132 A1 2.09435 0.00008 -0.00004 0.00056 0.00053 2.09488 A2 2.09781 -0.00029 0.00012 -0.00188 -0.00176 2.09605 A3 2.09102 0.00021 -0.00008 0.00132 0.00124 2.09226 A4 2.10696 0.00029 0.00010 0.00023 0.00031 2.10726 A5 2.08851 -0.00026 0.00015 -0.00115 -0.00099 2.08752 A6 2.08770 -0.00003 -0.00025 0.00091 0.00068 2.08837 A7 2.07880 -0.00064 -0.00010 -0.00166 -0.00176 2.07704 A8 2.04692 0.00035 0.00009 0.00337 0.00355 2.05047 A9 2.15704 0.00029 -0.00001 -0.00158 -0.00167 2.15536 A10 2.09003 0.00036 -0.00001 0.00219 0.00223 2.09226 A11 2.12827 -0.00018 0.00007 -0.00547 -0.00561 2.12266 A12 2.06478 -0.00019 -0.00005 0.00329 0.00340 2.06818 A13 2.10661 -0.00005 0.00005 -0.00113 -0.00112 2.10548 A14 2.08687 0.00021 -0.00014 0.00178 0.00166 2.08853 A15 2.08971 -0.00016 0.00010 -0.00065 -0.00053 2.08918 A16 2.08926 -0.00004 -0.00001 -0.00010 -0.00010 2.08916 A17 2.09327 0.00029 -0.00009 0.00177 0.00168 2.09495 A18 2.10065 -0.00025 0.00010 -0.00167 -0.00158 2.09907 A19 1.92580 0.00068 0.00057 0.00364 0.00423 1.93003 A20 2.03328 0.00015 -0.00025 -0.00285 -0.00314 2.03015 A21 1.89623 0.00060 0.00036 0.00451 0.00488 1.90111 A22 1.86493 -0.00061 -0.00052 -0.00230 -0.00280 1.86213 A23 1.85278 -0.00025 0.00038 -0.00188 -0.00150 1.85128 A24 1.88225 -0.00066 -0.00054 -0.00129 -0.00182 1.88043 A25 1.96466 -0.00088 -0.00023 -0.00262 -0.00281 1.96184 A26 1.93615 0.00023 0.00047 -0.01147 -0.01134 1.92481 A27 1.96113 0.00071 -0.00029 0.00920 0.00897 1.97010 A28 1.90623 0.00051 0.00040 0.00312 0.00358 1.90982 A29 1.89157 0.00070 -0.00021 0.00845 0.00821 1.89977 A30 1.79598 -0.00127 -0.00015 -0.00664 -0.00665 1.78934 A31 1.76994 0.00067 0.00014 -0.00242 -0.00245 1.76749 A32 1.81957 -0.00034 -0.00021 -0.00172 -0.00196 1.81761 A33 1.91151 0.00024 0.00028 0.00001 0.00032 1.91183 A34 2.08013 -0.00158 -0.00058 -0.01689 -0.01778 2.06235 D1 0.00122 -0.00001 -0.00008 0.00144 0.00136 0.00258 D2 3.13526 -0.00010 -0.00011 0.00027 0.00016 3.13542 D3 -3.13799 0.00005 -0.00005 0.00129 0.00124 -3.13675 D4 -0.00395 -0.00005 -0.00008 0.00011 0.00004 -0.00391 D5 0.01511 0.00001 0.00018 -0.00200 -0.00182 0.01328 D6 -3.12935 -0.00002 0.00017 -0.00278 -0.00261 -3.13196 D7 -3.12886 -0.00004 0.00015 -0.00185 -0.00171 -3.13057 D8 0.00987 -0.00007 0.00014 -0.00263 -0.00249 0.00737 D9 -0.02261 -0.00003 -0.00020 0.00178 0.00158 -0.02103 D10 3.08888 -0.00012 -0.00062 0.00649 0.00588 3.09476 D11 3.12653 0.00007 -0.00017 0.00297 0.00279 3.12932 D12 -0.04516 -0.00002 -0.00059 0.00767 0.00709 -0.03807 D13 0.02763 0.00006 0.00039 -0.00435 -0.00397 0.02366 D14 -3.09864 -0.00001 0.00030 -0.00556 -0.00526 -3.10389 D15 -3.08185 0.00016 0.00083 -0.00946 -0.00864 -3.09049 D16 0.07507 0.00009 0.00074 -0.01067 -0.00993 0.06514 D17 0.76849 0.00030 0.00069 -0.00916 -0.00847 0.76002 D18 2.89825 0.00015 0.00026 -0.01140 -0.01113 2.88712 D19 -1.25601 -0.00013 -0.00034 -0.01153 -0.01188 -1.26788 D20 -2.40467 0.00019 0.00025 -0.00422 -0.00396 -2.40862 D21 -0.27492 0.00004 -0.00018 -0.00646 -0.00661 -0.28153 D22 1.85402 -0.00025 -0.00078 -0.00659 -0.00736 1.84666 D23 -0.01167 -0.00007 -0.00030 0.00382 0.00353 -0.00814 D24 3.13142 -0.00002 -0.00029 0.00304 0.00276 3.13417 D25 3.11515 0.00000 -0.00021 0.00491 0.00470 3.11985 D26 -0.02495 0.00005 -0.00020 0.00413 0.00393 -0.02102 D27 -1.54866 0.00069 -0.00099 0.04312 0.04216 -1.50649 D28 0.59333 0.00090 -0.00027 0.03681 0.03651 0.62984 D29 2.59307 -0.00011 -0.00034 0.02697 0.02655 2.61962 D30 1.60805 0.00062 -0.00108 0.04194 0.04090 1.64895 D31 -2.53314 0.00082 -0.00036 0.03562 0.03525 -2.49790 D32 -0.53341 -0.00018 -0.00043 0.02578 0.02529 -0.50812 D33 -0.00990 0.00002 0.00001 -0.00063 -0.00062 -0.01052 D34 3.13457 0.00005 0.00002 0.00015 0.00017 3.13473 D35 3.13020 -0.00003 0.00000 0.00015 0.00016 3.13035 D36 -0.00852 0.00000 0.00001 0.00093 0.00094 -0.00758 D37 -0.12497 -0.00013 -0.00033 -0.00201 -0.00235 -0.12732 D38 1.86061 0.00026 -0.00005 -0.00346 -0.00354 1.85707 D39 2.03641 0.00039 -0.00016 -0.00105 -0.00121 2.03520 D40 -2.26120 0.00078 0.00011 -0.00250 -0.00240 -2.26360 D41 -2.26123 -0.00050 -0.00022 -0.00494 -0.00514 -2.26637 D42 -0.27565 -0.00011 0.00006 -0.00639 -0.00633 -0.28198 D43 -1.09413 0.00030 0.00004 -0.04397 -0.04382 -1.13795 D44 1.08132 -0.00029 0.00038 -0.05299 -0.05263 1.02869 D45 3.08822 0.00009 0.00024 -0.04534 -0.04508 3.04313 D46 0.81758 -0.00006 0.00016 0.02597 0.02598 0.84357 D47 -1.09806 -0.00006 0.00023 0.02897 0.02915 -1.06891 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.064972 0.001800 NO RMS Displacement 0.015730 0.001200 NO Predicted change in Energy=-1.075965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121704 -1.181091 -0.113934 2 6 0 -1.729744 -1.200577 -0.064781 3 6 0 -0.994852 -0.000369 0.029119 4 6 0 -1.686297 1.221901 0.046881 5 6 0 -3.090910 1.232419 0.000301 6 6 0 -3.807756 0.040026 -0.073288 7 1 0 0.875482 -0.862854 -0.572147 8 1 0 -3.678787 -2.114272 -0.181855 9 1 0 -1.203925 -2.153498 -0.090988 10 6 0 0.486672 -0.108285 0.138536 11 6 0 -0.961037 2.536296 0.097083 12 1 0 -3.624142 2.182589 0.021287 13 1 0 -4.895429 0.054856 -0.102624 14 1 0 -0.721070 2.847033 1.133477 15 16 0 1.442693 1.439298 -0.156996 16 8 0 0.245310 2.467104 -0.670593 17 8 0 1.894934 1.841679 1.178759 18 1 0 -1.517872 3.355730 -0.403099 19 1 0 0.747612 -0.479309 1.155355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392964 0.000000 3 C 2.436816 1.410455 0.000000 4 C 2.803681 2.425440 1.404406 0.000000 5 C 2.416409 2.788634 2.431884 1.405425 0.000000 6 C 1.401230 2.420187 2.815058 2.431432 1.393229 7 H 4.035930 2.675571 2.145588 3.360373 4.522182 8 H 1.088935 2.155763 3.422952 3.892607 3.402810 9 H 2.150344 1.088682 2.166587 3.412478 3.877303 10 C 3.772934 2.479302 1.489473 2.549429 3.823047 11 C 4.304879 3.818551 2.537801 1.502051 2.499164 12 H 3.403685 3.878397 3.417387 2.163058 1.089770 13 H 2.161895 3.405746 3.903192 3.418022 2.157205 14 H 4.852306 4.340092 3.066311 2.180231 3.083376 15 S 5.263271 4.128172 2.837059 3.143152 4.541046 16 O 4.995596 4.209481 2.848863 2.407572 3.620071 17 O 5.997904 4.892852 3.614647 3.806637 5.159321 18 H 4.820647 4.573760 3.423998 2.187252 2.673131 19 H 4.132215 2.854163 2.129312 3.169659 4.358717 6 7 8 9 10 6 C 0.000000 7 H 4.795495 0.000000 8 H 2.160883 4.739171 0.000000 9 H 3.404672 2.494235 2.476840 0.000000 10 C 4.302206 1.107076 4.634402 2.663399 0.000000 11 C 3.790014 3.921083 5.393677 4.699844 3.015193 12 H 2.152496 5.465665 4.302007 4.967062 4.707509 13 H 1.088169 5.862256 2.488295 4.301646 5.389970 14 H 4.343180 4.384221 5.923912 5.170858 3.344018 15 S 5.434352 2.407069 6.233621 4.462861 1.842913 16 O 4.761809 3.390490 6.051975 4.877108 2.710271 17 O 6.110176 3.379267 6.969015 5.213120 2.620615 18 H 4.043048 4.853160 5.885526 5.526985 4.038683 19 H 4.746646 1.774181 4.904512 2.857407 1.113404 11 12 13 14 15 11 C 0.000000 12 H 2.687560 0.000000 13 H 4.655842 2.481687 0.000000 14 H 1.108266 3.179037 5.171989 0.000000 15 S 2.654407 5.124166 6.487790 2.885985 0.000000 16 O 1.431568 3.941104 5.706901 2.081563 1.659485 17 O 3.131946 5.649438 7.137485 2.802902 1.466517 18 H 1.109828 2.448006 4.732224 1.804088 3.535282 19 H 3.623989 5.242522 5.806182 3.636215 2.426202 16 17 18 19 16 O 0.000000 17 O 2.555878 0.000000 18 H 1.992491 4.054857 0.000000 19 H 3.502533 2.589185 4.718974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032539 -0.871733 -0.025322 2 6 0 -1.770851 -1.459548 -0.079783 3 6 0 -0.604129 -0.670338 -0.007048 4 6 0 -0.730839 0.724550 0.095862 5 6 0 -2.007580 1.309204 0.153574 6 6 0 -3.153532 0.518630 0.099969 7 1 0 0.710547 -2.185249 -0.768768 8 1 0 -3.926376 -1.491471 -0.077861 9 1 0 -1.684819 -2.540955 -0.171355 10 6 0 0.706162 -1.378615 -0.010521 11 6 0 0.471531 1.624199 0.128932 12 1 0 -2.101780 2.391417 0.240412 13 1 0 -4.139064 0.977080 0.151557 14 1 0 0.875541 1.751875 1.153007 15 16 0 2.194898 -0.341205 -0.332664 16 8 0 1.498113 1.112243 -0.727466 17 8 0 2.846498 -0.233195 0.976696 18 1 0 0.272993 2.625910 -0.305668 19 1 0 0.848361 -1.879803 0.973480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3609726 0.6946890 0.5747447 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5833892850 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000853 -0.000340 0.000204 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779483917892E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157720 0.000470419 -0.000017034 2 6 -0.000143552 0.000406619 0.000035048 3 6 0.000815283 -0.000575315 0.000026628 4 6 -0.000878553 0.000133819 0.000267788 5 6 0.000265431 0.000007385 -0.000136054 6 6 0.000234050 -0.000540917 -0.000002332 7 1 0.000398978 0.000058073 0.000357574 8 1 0.000062474 -0.000076956 0.000035276 9 1 -0.000011362 -0.000012089 0.000044261 10 6 0.000469822 0.002506947 -0.000172209 11 6 -0.000472227 0.000055039 -0.000442443 12 1 -0.000019679 -0.000033750 -0.000038362 13 1 -0.000009761 0.000082609 -0.000046705 14 1 0.000155789 -0.000346745 0.000575408 15 16 0.002608190 -0.007419686 0.001555914 16 8 -0.003747679 0.005045897 -0.002177455 17 8 0.000371715 0.000219167 0.000527056 18 1 -0.000147454 -0.000115294 -0.000002712 19 1 0.000206257 0.000134779 -0.000389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007419686 RMS 0.001449202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006255305 RMS 0.000738631 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 11 12 13 DE= -1.32D-04 DEPred=-1.08D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.0123D+00 3.9596D-01 Trust test= 1.23D+00 RLast= 1.32D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00559 0.01549 0.01857 0.01888 0.02017 Eigenvalues --- 0.02042 0.02124 0.02154 0.02202 0.02292 Eigenvalues --- 0.03729 0.05655 0.07052 0.07217 0.07919 Eigenvalues --- 0.10361 0.11139 0.12050 0.12292 0.13012 Eigenvalues --- 0.15798 0.15990 0.16001 0.16020 0.16548 Eigenvalues --- 0.18432 0.21992 0.22065 0.22806 0.24115 Eigenvalues --- 0.24731 0.28565 0.33655 0.33685 0.33721 Eigenvalues --- 0.33765 0.36921 0.37235 0.37882 0.38754 Eigenvalues --- 0.39383 0.39951 0.40785 0.42512 0.44164 Eigenvalues --- 0.45505 0.46955 0.48457 0.55726 0.60134 Eigenvalues --- 0.90362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.20998304D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28782 -0.28782 Iteration 1 RMS(Cart)= 0.01031089 RMS(Int)= 0.00005912 Iteration 2 RMS(Cart)= 0.00006251 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00012 0.00047 0.00075 0.00123 2.63355 R2 2.64794 -0.00051 0.00026 -0.00182 -0.00155 2.64639 R3 2.05779 0.00003 0.00019 0.00010 0.00028 2.05807 R4 2.66537 -0.00026 0.00017 -0.00119 -0.00102 2.66436 R5 2.05731 0.00000 0.00007 -0.00008 -0.00001 2.05730 R6 2.65394 0.00062 0.00063 0.00046 0.00107 2.65501 R7 2.81470 -0.00006 0.00040 -0.00178 -0.00136 2.81333 R8 2.65587 -0.00025 -0.00001 -0.00076 -0.00078 2.65509 R9 2.83846 0.00013 -0.00050 -0.00062 -0.00114 2.83732 R10 2.63282 -0.00001 0.00043 0.00108 0.00151 2.63433 R11 2.05937 -0.00002 0.00015 -0.00001 0.00014 2.05951 R12 2.05634 0.00001 0.00015 0.00000 0.00016 2.05650 R13 2.09207 -0.00013 -0.00004 0.00017 0.00012 2.09219 R14 3.48260 -0.00298 -0.00100 -0.00871 -0.00969 3.47291 R15 2.10403 -0.00035 -0.00043 -0.00096 -0.00139 2.10263 R16 2.09432 0.00047 0.00035 0.00157 0.00192 2.09624 R17 2.70527 0.00055 -0.00030 0.00174 0.00142 2.70669 R18 2.09727 -0.00001 -0.00047 -0.00113 -0.00160 2.09567 R19 3.13597 0.00626 0.00109 0.00730 0.00839 3.14436 R20 2.77132 0.00065 0.00040 0.00031 0.00071 2.77203 A1 2.09488 0.00007 0.00015 0.00008 0.00024 2.09512 A2 2.09605 -0.00013 -0.00051 -0.00156 -0.00207 2.09398 A3 2.09226 0.00006 0.00036 0.00147 0.00183 2.09408 A4 2.10726 0.00025 0.00009 0.00065 0.00072 2.10799 A5 2.08752 -0.00014 -0.00028 -0.00138 -0.00166 2.08586 A6 2.08837 -0.00011 0.00019 0.00074 0.00094 2.08931 A7 2.07704 -0.00039 -0.00051 -0.00076 -0.00127 2.07577 A8 2.05047 -0.00023 0.00102 -0.00001 0.00106 2.05153 A9 2.15536 0.00061 -0.00048 0.00086 0.00032 2.15568 A10 2.09226 0.00005 0.00064 0.00049 0.00115 2.09341 A11 2.12266 -0.00015 -0.00161 0.00021 -0.00149 2.12117 A12 2.06818 0.00011 0.00098 -0.00068 0.00037 2.06855 A13 2.10548 0.00002 -0.00032 -0.00009 -0.00043 2.10505 A14 2.08853 0.00003 0.00048 0.00118 0.00167 2.09020 A15 2.08918 -0.00005 -0.00015 -0.00110 -0.00124 2.08794 A16 2.08916 0.00000 -0.00003 -0.00023 -0.00026 2.08890 A17 2.09495 0.00008 0.00048 0.00153 0.00202 2.09697 A18 2.09907 -0.00008 -0.00045 -0.00130 -0.00176 2.09732 A19 1.93003 0.00011 0.00122 -0.00005 0.00118 1.93120 A20 2.03015 0.00071 -0.00090 0.00274 0.00180 2.03194 A21 1.90111 0.00005 0.00141 0.00258 0.00399 1.90511 A22 1.86213 -0.00044 -0.00081 -0.00109 -0.00188 1.86025 A23 1.85128 -0.00012 -0.00043 -0.00507 -0.00552 1.84577 A24 1.88043 -0.00039 -0.00052 0.00007 -0.00045 1.87997 A25 1.96184 -0.00061 -0.00081 -0.00559 -0.00640 1.95544 A26 1.92481 -0.00011 -0.00327 0.00310 -0.00030 1.92451 A27 1.97010 0.00021 0.00258 0.00128 0.00389 1.97399 A28 1.90982 0.00039 0.00103 -0.00275 -0.00172 1.90810 A29 1.89977 0.00027 0.00236 0.00623 0.00858 1.90836 A30 1.78934 -0.00008 -0.00191 -0.00196 -0.00381 1.78553 A31 1.76749 -0.00012 -0.00070 0.00447 0.00370 1.77120 A32 1.81761 0.00000 -0.00056 -0.00004 -0.00061 1.81701 A33 1.91183 0.00001 0.00009 -0.00195 -0.00185 1.90999 A34 2.06235 -0.00087 -0.00512 0.00235 -0.00290 2.05945 D1 0.00258 -0.00002 0.00039 0.00046 0.00085 0.00343 D2 3.13542 -0.00005 0.00005 0.00086 0.00091 3.13633 D3 -3.13675 0.00001 0.00036 0.00017 0.00053 -3.13623 D4 -0.00391 -0.00002 0.00001 0.00057 0.00059 -0.00332 D5 0.01328 -0.00001 -0.00052 -0.00362 -0.00414 0.00914 D6 -3.13196 -0.00001 -0.00075 -0.00335 -0.00410 -3.13606 D7 -3.13057 -0.00004 -0.00049 -0.00333 -0.00382 -3.13439 D8 0.00737 -0.00004 -0.00072 -0.00306 -0.00378 0.00359 D9 -0.02103 0.00003 0.00046 0.00475 0.00521 -0.01583 D10 3.09476 -0.00007 0.00169 0.00842 0.01012 3.10488 D11 3.12932 0.00006 0.00080 0.00436 0.00516 3.13448 D12 -0.03807 -0.00004 0.00204 0.00803 0.01007 -0.02800 D13 0.02366 0.00000 -0.00114 -0.00680 -0.00794 0.01572 D14 -3.10389 -0.00006 -0.00151 -0.00880 -0.01031 -3.11420 D15 -3.09049 0.00012 -0.00249 -0.01068 -0.01318 -3.10366 D16 0.06514 0.00006 -0.00286 -0.01269 -0.01554 0.04960 D17 0.76002 0.00000 -0.00244 -0.00047 -0.00291 0.75711 D18 2.88712 0.00002 -0.00320 0.00007 -0.00313 2.88398 D19 -1.26788 0.00005 -0.00342 0.00417 0.00075 -1.26713 D20 -2.40862 -0.00012 -0.00114 0.00335 0.00222 -2.40640 D21 -0.28153 -0.00010 -0.00190 0.00389 0.00200 -0.27953 D22 1.84666 -0.00007 -0.00212 0.00799 0.00588 1.85254 D23 -0.00814 -0.00004 0.00101 0.00372 0.00474 -0.00340 D24 3.13417 0.00000 0.00079 0.00403 0.00483 3.13900 D25 3.11985 0.00001 0.00135 0.00567 0.00702 3.12687 D26 -0.02102 0.00006 0.00113 0.00598 0.00711 -0.01392 D27 -1.50649 0.00037 0.01214 0.01110 0.02324 -1.48326 D28 0.62984 0.00036 0.01051 0.00589 0.01637 0.64622 D29 2.61962 0.00032 0.00764 0.00617 0.01378 2.63340 D30 1.64895 0.00031 0.01177 0.00912 0.02090 1.66985 D31 -2.49790 0.00030 0.01014 0.00390 0.01403 -2.48387 D32 -0.50812 0.00026 0.00728 0.00418 0.01144 -0.49669 D33 -0.01052 0.00005 -0.00018 0.00153 0.00136 -0.00916 D34 3.13473 0.00004 0.00005 0.00126 0.00131 3.13604 D35 3.13035 0.00000 0.00004 0.00122 0.00127 3.13162 D36 -0.00758 0.00000 0.00027 0.00095 0.00122 -0.00636 D37 -0.12732 0.00009 -0.00068 0.00927 0.00860 -0.11872 D38 1.85707 0.00006 -0.00102 0.00877 0.00775 1.86482 D39 2.03520 0.00038 -0.00035 0.01023 0.00989 2.04509 D40 -2.26360 0.00034 -0.00069 0.00974 0.00904 -2.25456 D41 -2.26637 -0.00015 -0.00148 0.00392 0.00245 -2.26392 D42 -0.28198 -0.00019 -0.00182 0.00342 0.00160 -0.28038 D43 -1.13795 0.00068 -0.01261 0.01357 0.00099 -1.13696 D44 1.02869 0.00011 -0.01515 0.00671 -0.00844 1.02025 D45 3.04313 0.00053 -0.01298 0.01169 -0.00128 3.04186 D46 0.84357 -0.00043 0.00748 -0.01851 -0.01107 0.83250 D47 -1.06891 -0.00038 0.00839 -0.01981 -0.01143 -1.08033 Item Value Threshold Converged? Maximum Force 0.006255 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.035675 0.001800 NO RMS Displacement 0.010308 0.001200 NO Predicted change in Energy=-7.263452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122358 -1.180690 -0.111008 2 6 0 -1.729966 -1.199321 -0.055704 3 6 0 -0.995344 0.000750 0.033876 4 6 0 -1.688625 1.222686 0.047383 5 6 0 -3.092479 1.233165 -0.008686 6 6 0 -3.808882 0.039553 -0.081981 7 1 0 0.873793 -0.861645 -0.572152 8 1 0 -3.676957 -2.115799 -0.175017 9 1 0 -1.205267 -2.153039 -0.073876 10 6 0 0.486065 -0.104963 0.136972 11 6 0 -0.963704 2.536228 0.106034 12 1 0 -3.627319 2.182656 0.004422 13 1 0 -4.896352 0.055876 -0.119875 14 1 0 -0.714783 2.828157 1.146861 15 16 0 1.439099 1.436547 -0.167863 16 8 0 0.238963 2.474231 -0.669393 17 8 0 1.905977 1.837463 1.163703 18 1 0 -1.518669 3.361760 -0.384221 19 1 0 0.755987 -0.474937 1.151017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393614 0.000000 3 C 2.437413 1.409917 0.000000 4 C 2.803015 2.424552 1.404972 0.000000 5 C 2.416207 2.788483 2.432824 1.405012 0.000000 6 C 1.400410 2.420204 2.816189 2.431466 1.394028 7 H 4.035303 2.675875 2.145850 3.360692 4.520734 8 H 1.089086 2.155213 3.422640 3.892096 3.403651 9 H 2.149903 1.088677 2.166676 3.412310 3.877137 10 C 3.773513 2.479020 1.488751 2.549501 3.823321 11 C 4.303763 3.816759 2.536702 1.501448 2.498564 12 H 3.402999 3.878316 3.418899 2.163775 1.089844 13 H 2.162458 3.406704 3.904425 3.417445 2.156926 14 H 4.842469 4.324042 3.051504 2.175950 3.087512 15 S 5.259283 4.123513 2.833501 3.142408 4.538932 16 O 4.996871 4.212871 2.852404 2.407432 3.615977 17 O 6.001524 4.891738 3.614925 3.813828 5.169549 18 H 4.824968 4.577776 3.427107 2.188791 2.673728 19 H 4.139125 2.856725 2.131066 3.174281 4.367289 6 7 8 9 10 6 C 0.000000 7 H 4.793732 0.000000 8 H 2.161389 4.737082 0.000000 9 H 3.403871 2.497692 2.474040 0.000000 10 C 4.302952 1.107140 4.633741 2.664522 0.000000 11 C 3.789957 3.921974 5.392782 4.698931 3.013085 12 H 2.152515 5.464450 4.302486 4.966963 4.708577 13 H 1.088253 5.860117 2.491212 4.301806 5.390942 14 H 4.342788 4.369579 5.913082 5.151998 3.326425 15 S 5.431415 2.400981 6.228423 4.459443 1.837784 16 O 4.760017 3.397136 6.053695 4.883857 2.713581 17 O 6.119135 3.371021 6.970625 5.209179 2.615978 18 H 4.046416 4.857607 5.891148 5.532408 4.038412 19 H 4.756365 1.769953 4.909358 2.857080 1.112666 11 12 13 14 15 11 C 0.000000 12 H 2.688900 0.000000 13 H 4.654987 2.479736 0.000000 14 H 1.109282 3.194480 5.174522 0.000000 15 S 2.656648 5.123959 6.484327 2.881715 0.000000 16 O 1.432319 3.935376 5.702795 2.081748 1.663925 17 O 3.137197 5.663961 7.147958 2.801810 1.466894 18 H 1.108981 2.446984 4.733655 1.809745 3.535767 19 H 3.621663 5.252699 5.817720 3.615744 2.420714 16 17 18 19 16 O 0.000000 17 O 2.558251 0.000000 18 H 1.989549 4.055582 0.000000 19 H 3.504111 2.582601 4.717124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031211 -0.874526 -0.025130 2 6 0 -1.767855 -1.460875 -0.072959 3 6 0 -0.602463 -0.670529 -0.001680 4 6 0 -0.732580 0.724746 0.099431 5 6 0 -2.009754 1.308366 0.147096 6 6 0 -3.155016 0.515567 0.090905 7 1 0 0.713176 -2.182080 -0.769128 8 1 0 -3.922747 -1.497954 -0.076208 9 1 0 -1.681656 -2.542776 -0.158275 10 6 0 0.708910 -1.375221 -0.011026 11 6 0 0.468756 1.624275 0.143997 12 1 0 -2.107196 2.390827 0.227984 13 1 0 -4.140692 0.974821 0.133595 14 1 0 0.872088 1.729445 1.171989 15 16 0 2.191401 -0.339712 -0.338735 16 8 0 1.496013 1.123251 -0.719286 17 8 0 2.853797 -0.240496 0.966319 18 1 0 0.274606 2.630809 -0.279127 19 1 0 0.858805 -1.880565 0.968864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3616859 0.6949487 0.5744725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5768257598 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001280 -0.000210 -0.000393 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780539406935E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.000197027 0.000127468 0.000004160 2 6 -0.000344741 0.000200342 0.000019250 3 6 0.000033926 -0.000560970 -0.000212430 4 6 -0.001099783 -0.000027464 0.000047673 5 6 0.000094089 -0.000460230 -0.000081668 6 6 0.000239438 0.000075324 0.000023887 7 1 0.000183613 -0.000249700 0.000032401 8 1 -0.000036316 0.000052740 0.000007130 9 1 0.000082389 0.000013846 -0.000001658 10 6 0.000300535 0.001511764 -0.000188578 11 6 0.000938099 -0.000104336 -0.000278030 12 1 0.000129392 -0.000031743 -0.000001259 13 1 0.000031533 -0.000066795 -0.000013797 14 1 -0.000153724 0.000207530 0.000080061 15 16 0.002638429 -0.004686878 0.000949791 16 8 -0.002883472 0.003644986 -0.001324130 17 8 0.000274849 0.000282394 0.000300905 18 1 -0.000572930 0.000112462 0.000350469 19 1 -0.000052353 -0.000040740 0.000285823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686878 RMS 0.001022919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660695 RMS 0.000520277 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 11 12 13 14 DE= -1.06D-04 DEPred=-7.26D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 3.0123D+00 1.8923D-01 Trust test= 1.45D+00 RLast= 6.31D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.01358 0.01854 0.01885 0.02017 Eigenvalues --- 0.02038 0.02124 0.02153 0.02200 0.02291 Eigenvalues --- 0.03218 0.05662 0.07119 0.07247 0.08618 Eigenvalues --- 0.10500 0.10579 0.12237 0.12453 0.13024 Eigenvalues --- 0.15933 0.15991 0.16001 0.16046 0.16422 Eigenvalues --- 0.18204 0.21999 0.22157 0.22876 0.24157 Eigenvalues --- 0.24787 0.30317 0.33658 0.33685 0.33720 Eigenvalues --- 0.33782 0.36801 0.37239 0.37898 0.39052 Eigenvalues --- 0.39546 0.39975 0.40821 0.42604 0.44573 Eigenvalues --- 0.45641 0.46887 0.48455 0.57250 0.59938 Eigenvalues --- 0.69257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.23266236D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87786 -0.94630 0.06843 Iteration 1 RMS(Cart)= 0.01090729 RMS(Int)= 0.00006455 Iteration 2 RMS(Cart)= 0.00007516 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00033 0.00097 -0.00030 0.00067 2.63422 R2 2.64639 -0.00028 -0.00142 0.00036 -0.00105 2.64534 R3 2.05807 -0.00003 0.00021 0.00003 0.00023 2.05831 R4 2.66436 -0.00018 -0.00093 0.00020 -0.00074 2.66362 R5 2.05730 0.00003 -0.00002 0.00028 0.00025 2.05755 R6 2.65501 0.00039 0.00079 0.00026 0.00102 2.65604 R7 2.81333 0.00020 -0.00129 -0.00015 -0.00145 2.81188 R8 2.65509 -0.00033 -0.00068 -0.00058 -0.00126 2.65383 R9 2.83732 0.00073 -0.00088 0.00145 0.00055 2.83788 R10 2.63433 -0.00026 0.00122 -0.00029 0.00094 2.63527 R11 2.05951 -0.00009 0.00009 -0.00016 -0.00008 2.05943 R12 2.05650 -0.00003 0.00010 0.00002 0.00012 2.05662 R13 2.09219 0.00021 0.00012 0.00061 0.00073 2.09292 R14 3.47291 -0.00109 -0.00827 0.00189 -0.00637 3.46654 R15 2.10263 0.00026 -0.00112 0.00072 -0.00040 2.10223 R16 2.09624 0.00010 0.00160 0.00003 0.00164 2.09787 R17 2.70669 0.00034 0.00132 -0.00077 0.00056 2.70725 R18 2.09567 0.00022 -0.00129 0.00062 -0.00068 2.09499 R19 3.14436 0.00466 0.00711 0.00697 0.01408 3.15845 R20 2.77203 0.00044 0.00053 0.00010 0.00063 2.77266 A1 2.09512 0.00000 0.00017 -0.00022 -0.00005 2.09507 A2 2.09398 0.00006 -0.00169 0.00060 -0.00109 2.09289 A3 2.09408 -0.00006 0.00152 -0.00038 0.00114 2.09523 A4 2.10799 0.00009 0.00061 -0.00013 0.00046 2.10845 A5 2.08586 0.00004 -0.00139 0.00073 -0.00065 2.08521 A6 2.08931 -0.00012 0.00078 -0.00060 0.00019 2.08950 A7 2.07577 -0.00009 -0.00100 0.00029 -0.00071 2.07506 A8 2.05153 -0.00022 0.00069 0.00083 0.00156 2.05309 A9 2.15568 0.00030 0.00040 -0.00115 -0.00080 2.15488 A10 2.09341 -0.00017 0.00085 -0.00034 0.00051 2.09392 A11 2.12117 -0.00004 -0.00093 -0.00150 -0.00247 2.11870 A12 2.06855 0.00021 0.00009 0.00186 0.00199 2.07054 A13 2.10505 0.00013 -0.00030 0.00024 -0.00008 2.10496 A14 2.09020 -0.00016 0.00135 -0.00085 0.00051 2.09071 A15 2.08794 0.00004 -0.00105 0.00062 -0.00043 2.08751 A16 2.08890 0.00005 -0.00022 0.00017 -0.00005 2.08884 A17 2.09697 -0.00009 0.00166 -0.00056 0.00110 2.09807 A18 2.09732 0.00004 -0.00144 0.00038 -0.00105 2.09627 A19 1.93120 -0.00012 0.00074 -0.00009 0.00066 1.93186 A20 2.03194 0.00061 0.00179 0.00065 0.00238 2.03432 A21 1.90511 -0.00024 0.00317 0.00031 0.00350 1.90860 A22 1.86025 -0.00021 -0.00146 -0.00091 -0.00235 1.85790 A23 1.84577 0.00002 -0.00474 0.00001 -0.00474 1.84103 A24 1.87997 -0.00011 -0.00027 -0.00003 -0.00032 1.87965 A25 1.95544 -0.00008 -0.00543 0.00061 -0.00482 1.95062 A26 1.92451 -0.00008 0.00052 -0.00006 0.00043 1.92495 A27 1.97399 -0.00018 0.00280 -0.00235 0.00047 1.97446 A28 1.90810 0.00026 -0.00175 0.00196 0.00019 1.90829 A29 1.90836 -0.00018 0.00697 -0.00298 0.00400 1.91235 A30 1.78553 0.00031 -0.00289 0.00313 0.00025 1.78578 A31 1.77120 -0.00034 0.00342 -0.00036 0.00303 1.77423 A32 1.81701 0.00027 -0.00040 0.00081 0.00043 1.81744 A33 1.90999 -0.00010 -0.00164 -0.00164 -0.00330 1.90669 A34 2.05945 -0.00052 -0.00133 -0.00529 -0.00667 2.05278 D1 0.00343 -0.00003 0.00065 -0.00028 0.00037 0.00380 D2 3.13633 -0.00005 0.00079 -0.00023 0.00055 3.13689 D3 -3.13623 0.00000 0.00038 -0.00003 0.00035 -3.13588 D4 -0.00332 -0.00002 0.00051 0.00002 0.00054 -0.00279 D5 0.00914 0.00002 -0.00351 0.00027 -0.00324 0.00590 D6 -3.13606 0.00002 -0.00342 0.00001 -0.00341 -3.13947 D7 -3.13439 -0.00002 -0.00324 0.00002 -0.00322 -3.13761 D8 0.00359 -0.00001 -0.00315 -0.00025 -0.00340 0.00020 D9 -0.01583 0.00001 0.00446 0.00033 0.00479 -0.01104 D10 3.10488 -0.00013 0.00848 -0.00130 0.00719 3.11207 D11 3.13448 0.00002 0.00434 0.00027 0.00460 3.13908 D12 -0.02800 -0.00011 0.00836 -0.00136 0.00700 -0.02100 D13 0.01572 0.00004 -0.00670 -0.00037 -0.00706 0.00866 D14 -3.11420 -0.00003 -0.00869 -0.00213 -0.01080 -3.12500 D15 -3.10366 0.00018 -0.01098 0.00134 -0.00964 -3.11331 D16 0.04960 0.00012 -0.01297 -0.00042 -0.01338 0.03622 D17 0.75711 -0.00009 -0.00198 -0.00320 -0.00516 0.75195 D18 2.88398 -0.00001 -0.00199 -0.00401 -0.00600 2.87799 D19 -1.26713 0.00009 0.00147 -0.00334 -0.00186 -1.26899 D20 -2.40640 -0.00023 0.00222 -0.00489 -0.00264 -2.40904 D21 -0.27953 -0.00016 0.00221 -0.00570 -0.00348 -0.28300 D22 1.85254 -0.00005 0.00567 -0.00503 0.00066 1.85320 D23 -0.00340 -0.00005 0.00392 0.00037 0.00429 0.00088 D24 3.13900 -0.00003 0.00405 -0.00034 0.00371 -3.14047 D25 3.12687 0.00000 0.00584 0.00205 0.00790 3.13476 D26 -0.01392 0.00003 0.00597 0.00135 0.00732 -0.00660 D27 -1.48326 0.00005 0.01751 0.00627 0.02378 -1.45948 D28 0.64622 0.00027 0.01188 0.00916 0.02102 0.66724 D29 2.63340 0.00049 0.01028 0.01161 0.02188 2.65527 D30 1.66985 -0.00001 0.01555 0.00455 0.02009 1.68994 D31 -2.48387 0.00021 0.00991 0.00744 0.01734 -2.46653 D32 -0.49669 0.00043 0.00831 0.00988 0.01820 -0.47849 D33 -0.00916 0.00003 0.00123 -0.00032 0.00092 -0.00824 D34 3.13604 0.00003 0.00113 -0.00005 0.00109 3.13713 D35 3.13162 0.00000 0.00111 0.00039 0.00149 3.13312 D36 -0.00636 0.00000 0.00101 0.00065 0.00166 -0.00470 D37 -0.11872 0.00014 0.00771 0.00459 0.01233 -0.10639 D38 1.86482 0.00001 0.00704 0.00295 0.01001 1.87483 D39 2.04509 0.00024 0.00877 0.00419 0.01297 2.05805 D40 -2.25456 0.00010 0.00810 0.00255 0.01064 -2.24392 D41 -2.26392 0.00011 0.00250 0.00375 0.00629 -2.25763 D42 -0.28038 -0.00002 0.00184 0.00212 0.00396 -0.27642 D43 -1.13696 0.00030 0.00387 -0.00710 -0.00322 -1.14018 D44 1.02025 0.00032 -0.00381 -0.00505 -0.00886 1.01138 D45 3.04186 0.00038 0.00196 -0.00608 -0.00411 3.03774 D46 0.83250 -0.00021 -0.01150 0.00002 -0.01146 0.82104 D47 -1.08033 -0.00033 -0.01203 -0.00016 -0.01217 -1.09250 Item Value Threshold Converged? Maximum Force 0.004661 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.047936 0.001800 NO RMS Displacement 0.010906 0.001200 NO Predicted change in Energy=-5.370334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123411 -1.180816 -0.109565 2 6 0 -1.730902 -1.198876 -0.048435 3 6 0 -0.996494 0.001149 0.037275 4 6 0 -1.690919 1.223095 0.046801 5 6 0 -3.093735 1.233378 -0.017874 6 6 0 -3.809889 0.039014 -0.090780 7 1 0 0.872440 -0.863149 -0.567007 8 1 0 -3.676648 -2.117104 -0.170154 9 1 0 -1.206525 -2.153036 -0.059218 10 6 0 0.484534 -0.101768 0.137580 11 6 0 -0.964035 2.535422 0.115111 12 1 0 -3.629087 2.182603 -0.011344 13 1 0 -4.897111 0.056300 -0.136383 14 1 0 -0.705052 2.808611 1.159487 15 16 0 1.436800 1.433482 -0.180638 16 8 0 0.231904 2.482496 -0.671858 17 8 0 1.918793 1.837318 1.145013 18 1 0 -1.522393 3.367670 -0.358854 19 1 0 0.760907 -0.467112 1.151334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393967 0.000000 3 C 2.437699 1.409525 0.000000 4 C 2.802726 2.424172 1.405514 0.000000 5 C 2.416116 2.788208 2.433073 1.404344 0.000000 6 C 1.399854 2.419990 2.816562 2.431257 1.394524 7 H 4.034475 2.675634 2.145945 3.361544 4.519680 8 H 1.089210 2.154968 3.422462 3.891930 3.404219 9 H 2.149930 1.088811 2.166550 3.412351 3.876992 10 C 3.773949 2.479194 1.487984 2.548745 3.822406 11 C 4.303929 3.815732 2.535675 1.501741 2.499725 12 H 3.402637 3.877999 3.419305 2.163454 1.089804 13 H 2.162680 3.407063 3.904870 3.416816 2.156785 14 H 4.834717 4.309454 3.037457 2.173446 3.094083 15 S 5.256912 4.120815 2.831957 3.143026 4.537872 16 O 4.999417 4.218265 2.858132 2.408279 3.612183 17 O 6.008903 4.895208 3.619046 3.822742 5.180973 18 H 4.828470 4.581831 3.430299 2.189099 2.672187 19 H 4.145741 2.860775 2.132804 3.176199 4.372296 6 7 8 9 10 6 C 0.000000 7 H 4.792170 0.000000 8 H 2.161689 4.735408 0.000000 9 H 3.403467 2.498750 2.472874 0.000000 10 C 4.302794 1.107526 4.633758 2.665728 0.000000 11 C 3.791217 3.922780 5.393111 4.697960 3.008924 12 H 2.152666 5.463434 4.302901 4.966776 4.707697 13 H 1.088315 5.858202 2.492861 4.302040 5.390931 14 H 4.344405 4.353284 5.904321 5.133679 3.306013 15 S 5.429582 2.396308 6.225280 4.457019 1.834411 16 O 4.758608 3.408023 6.056799 4.892092 2.719823 17 O 6.130161 3.364281 6.976824 5.209674 2.613824 18 H 4.047771 4.866043 5.895690 5.537847 4.038713 19 H 4.763527 1.766913 4.915353 2.859819 1.112454 11 12 13 14 15 11 C 0.000000 12 H 2.691278 0.000000 13 H 4.656005 2.478847 0.000000 14 H 1.110147 3.211342 5.179561 0.000000 15 S 2.658147 5.123773 6.482053 2.876534 0.000000 16 O 1.432617 3.928545 5.699119 2.082802 1.671377 17 O 3.139863 5.677618 7.160345 2.797888 1.467226 18 H 1.108623 2.441988 4.733221 1.812720 3.539727 19 H 3.614469 5.257838 5.826263 3.588797 2.417278 16 17 18 19 16 O 0.000000 17 O 2.561810 0.000000 18 H 1.989740 4.055287 0.000000 19 H 3.507714 2.578980 4.711654 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031217 -0.876258 -0.025818 2 6 0 -1.766886 -1.461855 -0.066889 3 6 0 -0.602365 -0.670844 0.003493 4 6 0 -0.734487 0.724924 0.102709 5 6 0 -2.011578 1.307823 0.140748 6 6 0 -3.156472 0.513807 0.081981 7 1 0 0.714187 -2.182380 -0.762688 8 1 0 -3.921464 -1.501821 -0.075907 9 1 0 -1.680172 -2.544292 -0.146395 10 6 0 0.709975 -1.372084 -0.007693 11 6 0 0.468197 1.622425 0.159891 12 1 0 -2.110536 2.390467 0.216656 13 1 0 -4.142200 0.973800 0.116269 14 1 0 0.871662 1.704779 1.190842 15 16 0 2.188519 -0.340030 -0.345090 16 8 0 1.493904 1.134883 -0.713389 17 8 0 2.863602 -0.245694 0.954185 18 1 0 0.274758 2.636078 -0.245244 19 1 0 0.866405 -1.877275 0.971013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3624301 0.6946872 0.5738857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5222758609 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001071 -0.000268 -0.000219 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781271758696E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 0.000337398 -0.000078258 0.000037534 2 6 -0.000225040 0.000020407 -0.000049699 3 6 -0.000634439 -0.000397402 -0.000297321 4 6 -0.000591663 -0.000092844 0.000037850 5 6 -0.000124712 -0.000570987 -0.000009897 6 6 0.000164937 0.000381392 -0.000025552 7 1 -0.000015194 -0.000395408 -0.000126509 8 1 -0.000077585 0.000143648 -0.000017503 9 1 0.000071077 0.000066701 -0.000041165 10 6 0.000536235 0.000714874 -0.000227701 11 6 0.001370893 -0.000303262 -0.000235301 12 1 0.000132217 0.000003983 0.000009389 13 1 0.000054255 -0.000144559 0.000024691 14 1 -0.000296305 0.000526714 -0.000345353 15 16 0.001664647 -0.001867315 0.000203809 16 8 -0.001591080 0.001600607 -0.000053561 17 8 0.000092746 0.000231070 -0.000029334 18 1 -0.000551533 0.000234136 0.000490235 19 1 -0.000316853 -0.000073497 0.000655387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867315 RMS 0.000560491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190880 RMS 0.000296252 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 11 12 13 14 15 DE= -7.32D-05 DEPred=-5.37D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.0123D+00 2.0756D-01 Trust test= 1.36D+00 RLast= 6.92D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.01295 0.01851 0.01883 0.02017 Eigenvalues --- 0.02034 0.02124 0.02153 0.02198 0.02291 Eigenvalues --- 0.02756 0.05692 0.06972 0.07194 0.08428 Eigenvalues --- 0.10410 0.11439 0.12233 0.12689 0.13334 Eigenvalues --- 0.15840 0.16001 0.16008 0.16106 0.16201 Eigenvalues --- 0.18961 0.21999 0.22161 0.22815 0.24173 Eigenvalues --- 0.24838 0.30789 0.33657 0.33686 0.33721 Eigenvalues --- 0.33848 0.37060 0.37275 0.38008 0.39123 Eigenvalues --- 0.39808 0.40300 0.40457 0.42340 0.44853 Eigenvalues --- 0.46535 0.46986 0.48450 0.55612 0.56956 Eigenvalues --- 0.61055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.64551719D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23046 -1.98729 0.62296 0.13386 Iteration 1 RMS(Cart)= 0.00728839 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00003755 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 -0.00034 -0.00033 0.00011 -0.00022 2.63399 R2 2.64534 -0.00010 -0.00024 -0.00004 -0.00029 2.64505 R3 2.05831 -0.00008 -0.00001 -0.00014 -0.00015 2.05816 R4 2.66362 -0.00017 -0.00022 -0.00037 -0.00059 2.66303 R5 2.05755 -0.00002 0.00029 -0.00028 0.00001 2.05756 R6 2.65604 0.00008 0.00016 0.00016 0.00034 2.65638 R7 2.81188 0.00038 -0.00094 0.00108 0.00013 2.81202 R8 2.65383 -0.00015 -0.00096 0.00034 -0.00061 2.65321 R9 2.83788 0.00068 0.00178 -0.00019 0.00161 2.83949 R10 2.63527 -0.00033 -0.00019 0.00002 -0.00017 2.63510 R11 2.05943 -0.00006 -0.00027 0.00020 -0.00007 2.05936 R12 2.05662 -0.00006 -0.00005 -0.00003 -0.00007 2.05655 R13 2.09292 0.00035 0.00083 0.00065 0.00148 2.09440 R14 3.46654 0.00004 -0.00004 -0.00248 -0.00255 3.46398 R15 2.10223 0.00054 0.00076 0.00070 0.00146 2.10369 R16 2.09787 -0.00026 0.00040 -0.00075 -0.00035 2.09752 R17 2.70725 -0.00010 -0.00024 -0.00122 -0.00144 2.70581 R18 2.09499 0.00024 0.00060 -0.00026 0.00034 2.09534 R19 3.15845 0.00219 0.01047 0.00133 0.01180 3.17024 R20 2.77266 0.00007 0.00005 -0.00012 -0.00007 2.77259 A1 2.09507 -0.00001 -0.00032 0.00027 -0.00004 2.09502 A2 2.09289 0.00015 0.00046 0.00010 0.00056 2.09345 A3 2.09523 -0.00014 -0.00014 -0.00038 -0.00052 2.09471 A4 2.10845 -0.00005 -0.00002 -0.00034 -0.00035 2.10810 A5 2.08521 0.00012 0.00059 -0.00001 0.00057 2.08578 A6 2.08950 -0.00007 -0.00057 0.00036 -0.00022 2.08928 A7 2.07506 0.00013 0.00033 0.00033 0.00066 2.07572 A8 2.05309 -0.00018 0.00064 0.00029 0.00090 2.05398 A9 2.15488 0.00004 -0.00101 -0.00059 -0.00156 2.15332 A10 2.09392 -0.00024 -0.00054 -0.00007 -0.00061 2.09330 A11 2.11870 0.00005 -0.00116 -0.00058 -0.00167 2.11704 A12 2.07054 0.00019 0.00171 0.00063 0.00228 2.07282 A13 2.10496 0.00010 0.00038 -0.00023 0.00017 2.10513 A14 2.09071 -0.00017 -0.00086 0.00029 -0.00058 2.09013 A15 2.08751 0.00007 0.00048 -0.00006 0.00041 2.08792 A16 2.08884 0.00006 0.00015 0.00004 0.00019 2.08904 A17 2.09807 -0.00017 -0.00040 -0.00023 -0.00062 2.09745 A18 2.09627 0.00012 0.00025 0.00018 0.00043 2.09670 A19 1.93186 -0.00024 -0.00065 -0.00095 -0.00160 1.93026 A20 2.03432 0.00033 0.00199 0.00006 0.00206 2.03638 A21 1.90860 -0.00040 0.00063 -0.00150 -0.00087 1.90773 A22 1.85790 0.00002 -0.00109 0.00069 -0.00040 1.85750 A23 1.84103 0.00012 -0.00146 0.00002 -0.00142 1.83960 A24 1.87965 0.00018 0.00019 0.00177 0.00198 1.88163 A25 1.95062 0.00033 -0.00071 0.00194 0.00123 1.95185 A26 1.92495 -0.00012 0.00227 -0.00097 0.00141 1.92636 A27 1.97446 -0.00026 -0.00357 0.00085 -0.00276 1.97170 A28 1.90829 0.00008 0.00106 0.00006 0.00112 1.90941 A29 1.91235 -0.00045 -0.00268 -0.00214 -0.00482 1.90753 A30 1.78578 0.00043 0.00408 0.00004 0.00408 1.78986 A31 1.77423 -0.00038 0.00126 -0.00013 0.00112 1.77535 A32 1.81744 0.00038 0.00125 0.00097 0.00224 1.81968 A33 1.90669 -0.00022 -0.00270 -0.00214 -0.00485 1.90184 A34 2.05278 0.00002 -0.00363 0.00015 -0.00343 2.04935 D1 0.00380 -0.00002 -0.00037 0.00046 0.00009 0.00389 D2 3.13689 -0.00002 -0.00003 0.00096 0.00094 3.13782 D3 -3.13588 -0.00001 -0.00014 -0.00018 -0.00031 -3.13619 D4 -0.00279 -0.00001 0.00021 0.00033 0.00054 -0.00225 D5 0.00590 0.00002 -0.00061 -0.00047 -0.00108 0.00482 D6 -3.13947 0.00003 -0.00075 -0.00018 -0.00093 -3.14040 D7 -3.13761 0.00001 -0.00084 0.00017 -0.00068 -3.13829 D8 0.00020 0.00001 -0.00098 0.00045 -0.00053 -0.00033 D9 -0.01104 -0.00001 0.00174 -0.00028 0.00146 -0.00958 D10 3.11207 -0.00009 0.00040 0.00091 0.00130 3.11338 D11 3.13908 -0.00001 0.00139 -0.00078 0.00061 3.13968 D12 -0.02100 -0.00010 0.00004 0.00041 0.00045 -0.02055 D13 0.00866 0.00004 -0.00215 0.00012 -0.00203 0.00663 D14 -3.12500 0.00002 -0.00479 0.00268 -0.00212 -3.12712 D15 -3.11331 0.00013 -0.00074 -0.00115 -0.00189 -3.11520 D16 0.03622 0.00011 -0.00337 0.00140 -0.00198 0.03424 D17 0.75195 -0.00017 -0.00302 -0.00668 -0.00969 0.74226 D18 2.87799 -0.00009 -0.00352 -0.00648 -0.00999 2.86800 D19 -1.26899 0.00005 -0.00126 -0.00528 -0.00654 -1.27553 D20 -2.40904 -0.00026 -0.00441 -0.00541 -0.00982 -2.41887 D21 -0.28300 -0.00018 -0.00490 -0.00521 -0.01012 -0.29313 D22 1.85320 -0.00003 -0.00265 -0.00402 -0.00668 1.84653 D23 0.00088 -0.00004 0.00122 -0.00014 0.00107 0.00196 D24 -3.14047 -0.00002 0.00055 0.00110 0.00164 -3.13883 D25 3.13476 -0.00003 0.00378 -0.00263 0.00114 3.13591 D26 -0.00660 -0.00001 0.00310 -0.00139 0.00171 -0.00488 D27 -1.45948 -0.00016 0.00602 0.00145 0.00749 -1.45199 D28 0.66724 0.00008 0.00858 0.00217 0.01076 0.67799 D29 2.65527 0.00038 0.01294 0.00212 0.01507 2.67035 D30 1.68994 -0.00017 0.00343 0.00397 0.00741 1.69735 D31 -2.46653 0.00006 0.00599 0.00469 0.01068 -2.45585 D32 -0.47849 0.00037 0.01035 0.00464 0.01499 -0.46350 D33 -0.00824 0.00001 0.00019 0.00031 0.00050 -0.00775 D34 3.13713 0.00001 0.00033 0.00003 0.00035 3.13748 D35 3.13312 -0.00001 0.00086 -0.00092 -0.00007 3.13305 D36 -0.00470 -0.00001 0.00100 -0.00121 -0.00022 -0.00492 D37 -0.10639 0.00023 0.00898 0.00500 0.01398 -0.09240 D38 1.87483 -0.00002 0.00692 0.00295 0.00989 1.88472 D39 2.05805 0.00015 0.00863 0.00435 0.01299 2.07104 D40 -2.24392 -0.00010 0.00658 0.00230 0.00889 -2.23503 D41 -2.25763 0.00038 0.00657 0.00550 0.01207 -2.24556 D42 -0.27642 0.00013 0.00452 0.00346 0.00797 -0.26845 D43 -1.14018 0.00001 0.00115 -0.00186 -0.00073 -1.14091 D44 1.01138 0.00039 0.00253 -0.00002 0.00251 1.01390 D45 3.03774 0.00012 0.00194 -0.00241 -0.00047 3.03727 D46 0.82104 -0.00003 -0.00920 -0.00146 -0.01063 0.81040 D47 -1.09250 -0.00021 -0.01023 -0.00174 -0.01195 -1.10445 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.032459 0.001800 NO RMS Displacement 0.007288 0.001200 NO Predicted change in Energy=-1.486416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123772 -1.181315 -0.111622 2 6 0 -1.731523 -1.199298 -0.047303 3 6 0 -0.997918 0.000796 0.039203 4 6 0 -1.692193 1.223040 0.048096 5 6 0 -3.094502 1.232832 -0.020500 6 6 0 -3.810187 0.038413 -0.095379 7 1 0 0.870629 -0.868956 -0.556633 8 1 0 -3.677322 -2.117266 -0.173108 9 1 0 -1.206517 -2.153129 -0.056974 10 6 0 0.483193 -0.100127 0.141323 11 6 0 -0.962626 2.534656 0.120052 12 1 0 -3.629607 2.182166 -0.016004 13 1 0 -4.897233 0.055043 -0.144374 14 1 0 -0.698805 2.803523 1.164141 15 16 0 1.437132 1.429486 -0.190936 16 8 0 0.227831 2.487083 -0.674147 17 8 0 1.931432 1.840769 1.127837 18 1 0 -1.527202 3.369751 -0.341810 19 1 0 0.758369 -0.458791 1.158630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393850 0.000000 3 C 2.437086 1.409214 0.000000 4 C 2.802829 2.424535 1.405694 0.000000 5 C 2.416044 2.788133 2.432517 1.404019 0.000000 6 C 1.399702 2.419728 2.815738 2.431013 1.394435 7 H 4.031233 2.672029 2.145451 3.363065 4.519648 8 H 1.089129 2.155140 3.422056 3.891955 3.403840 9 H 2.150180 1.088815 2.166139 3.412542 3.876925 10 C 3.774009 2.479662 1.488055 2.547896 3.821370 11 C 4.304958 3.815969 2.535395 1.502591 2.501878 12 H 3.402648 3.877886 3.418656 2.162777 1.089767 13 H 2.162132 3.406539 3.904010 3.416656 2.156936 14 H 4.836007 4.307746 3.034836 2.174925 3.099968 15 S 5.255894 4.119649 2.832594 3.145224 4.539100 16 O 5.000682 4.221541 2.862333 2.409551 3.610858 17 O 6.018665 4.903080 3.626529 3.831200 5.191173 18 H 4.828480 4.583087 3.431496 2.188062 2.669474 19 H 4.148083 2.863946 2.132811 3.172869 4.369960 6 7 8 9 10 6 C 0.000000 7 H 4.790210 0.000000 8 H 2.161168 4.731726 0.000000 9 H 3.403443 2.492649 2.473793 0.000000 10 C 4.302131 1.108307 4.634394 2.666319 0.000000 11 C 3.792919 3.924704 5.394061 4.697462 3.005483 12 H 2.152809 5.463859 4.302566 4.966672 4.706245 13 H 1.088277 5.855934 2.491572 4.301749 5.390240 14 H 4.348898 4.348710 5.905417 5.130038 3.297645 15 S 5.429417 2.395307 6.223939 4.454431 1.833061 16 O 4.757788 3.419063 6.058159 4.895899 2.724676 17 O 6.140922 3.362342 6.986889 5.215527 2.614896 18 H 4.046055 4.874667 5.895662 5.539510 4.039203 19 H 4.763554 1.767191 4.919291 2.865179 1.113227 11 12 13 14 15 11 C 0.000000 12 H 2.693612 0.000000 13 H 4.658275 2.479517 0.000000 14 H 1.109961 3.220004 5.185860 0.000000 15 S 2.660255 5.125327 6.481932 2.878618 0.000000 16 O 1.431854 3.925043 5.697522 2.082809 1.677621 17 O 3.142083 5.687714 7.172029 2.801136 1.467191 18 H 1.108804 2.436518 4.731108 1.809625 3.546078 19 H 3.605717 5.254403 5.826463 3.572965 2.418189 16 17 18 19 16 O 0.000000 17 O 2.562640 0.000000 18 H 1.992409 4.057068 0.000000 19 H 3.509803 2.581666 4.704560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031811 -0.877106 -0.028295 2 6 0 -1.767317 -1.462399 -0.064402 3 6 0 -0.603752 -0.670725 0.008065 4 6 0 -0.736134 0.725286 0.106070 5 6 0 -2.013365 1.307444 0.138368 6 6 0 -3.157677 0.512989 0.076394 7 1 0 0.712013 -2.187458 -0.747741 8 1 0 -3.922027 -1.502427 -0.080180 9 1 0 -1.679458 -2.544857 -0.142405 10 6 0 0.709768 -1.369950 0.000604 11 6 0 0.468589 1.621165 0.167919 12 1 0 -2.112535 2.390203 0.211790 13 1 0 -4.143852 0.972266 0.105890 14 1 0 0.873361 1.698038 1.198581 15 16 0 2.186957 -0.342609 -0.349536 16 8 0 1.492338 1.141160 -0.710568 17 8 0 2.874279 -0.245516 0.943062 18 1 0 0.271530 2.639057 -0.225156 19 1 0 0.866922 -1.868441 0.983500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3636802 0.6940003 0.5731284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4468484703 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000260 -0.000089 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781742818276E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.000208362 -0.000151729 0.000016395 2 6 -0.000054066 -0.000098746 -0.000123394 3 6 -0.000459004 0.000045261 -0.000265570 4 6 0.000091256 -0.000027848 0.000118987 5 6 -0.000116323 -0.000238008 -0.000025820 6 6 0.000022615 0.000319208 -0.000005282 7 1 -0.000015520 -0.000188545 0.000045623 8 1 -0.000051578 0.000065594 -0.000015647 9 1 0.000019023 0.000033616 -0.000025592 10 6 0.000528368 0.000013997 -0.000094565 11 6 0.000697633 -0.000372778 -0.000126474 12 1 0.000052901 0.000018804 0.000030687 13 1 0.000014776 -0.000079568 0.000029936 14 1 -0.000180955 0.000289607 -0.000231689 15 16 0.000220035 -0.000102233 -0.000232688 16 8 -0.000483513 0.000099316 0.000457172 17 8 0.000052704 0.000007470 -0.000129707 18 1 -0.000204250 0.000219958 0.000195982 19 1 -0.000342463 0.000146622 0.000381648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697633 RMS 0.000218917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366039 RMS 0.000114611 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 11 12 13 14 15 16 DE= -4.71D-05 DEPred=-1.49D-05 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.0123D+00 1.5288D-01 Trust test= 3.17D+00 RLast= 5.10D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.01179 0.01774 0.01870 0.01967 Eigenvalues --- 0.02024 0.02117 0.02133 0.02153 0.02210 Eigenvalues --- 0.02300 0.05727 0.06708 0.07182 0.07913 Eigenvalues --- 0.10459 0.11821 0.12187 0.12412 0.13051 Eigenvalues --- 0.15656 0.16000 0.16004 0.16029 0.16384 Eigenvalues --- 0.19280 0.21996 0.22100 0.22798 0.24066 Eigenvalues --- 0.24765 0.28726 0.33659 0.33685 0.33721 Eigenvalues --- 0.33800 0.37209 0.37222 0.37953 0.38655 Eigenvalues --- 0.39251 0.39932 0.40898 0.42144 0.43983 Eigenvalues --- 0.45593 0.47255 0.48456 0.55965 0.60281 Eigenvalues --- 0.61750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.99329063D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22939 -1.90690 0.92439 -0.13133 -0.11555 Iteration 1 RMS(Cart)= 0.00811453 RMS(Int)= 0.00004391 Iteration 2 RMS(Cart)= 0.00004886 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 -0.00013 -0.00023 0.00002 -0.00021 2.63378 R2 2.64505 0.00010 0.00008 0.00027 0.00036 2.64541 R3 2.05816 -0.00003 -0.00020 0.00010 -0.00010 2.05806 R4 2.66303 0.00001 -0.00040 0.00022 -0.00019 2.66284 R5 2.05756 -0.00002 -0.00014 0.00004 -0.00010 2.05746 R6 2.65638 -0.00013 0.00024 -0.00044 -0.00022 2.65616 R7 2.81202 0.00021 0.00097 -0.00006 0.00091 2.81292 R8 2.65321 -0.00001 -0.00010 -0.00025 -0.00035 2.65286 R9 2.83949 0.00008 0.00112 -0.00059 0.00052 2.84001 R10 2.63510 -0.00016 -0.00030 -0.00004 -0.00033 2.63477 R11 2.05936 -0.00001 0.00006 -0.00005 0.00001 2.05937 R12 2.05655 -0.00002 -0.00007 0.00004 -0.00003 2.05652 R13 2.09440 0.00010 0.00133 -0.00030 0.00103 2.09543 R14 3.46398 0.00012 -0.00161 -0.00089 -0.00249 3.46149 R15 2.10369 0.00022 0.00155 -0.00027 0.00128 2.10497 R16 2.09752 -0.00019 -0.00092 0.00016 -0.00076 2.09676 R17 2.70581 -0.00032 -0.00193 -0.00010 -0.00203 2.70378 R18 2.09534 0.00019 0.00029 0.00052 0.00082 2.09615 R19 3.17024 0.00022 0.00747 0.00054 0.00802 3.17826 R20 2.77259 -0.00010 -0.00017 0.00002 -0.00016 2.77243 A1 2.09502 -0.00002 0.00010 -0.00010 0.00001 2.09503 A2 2.09345 0.00009 0.00072 0.00005 0.00077 2.09422 A3 2.09471 -0.00007 -0.00082 0.00004 -0.00078 2.09393 A4 2.10810 -0.00007 -0.00053 -0.00016 -0.00070 2.10740 A5 2.08578 0.00007 0.00062 -0.00002 0.00061 2.08639 A6 2.08928 0.00000 -0.00009 0.00017 0.00009 2.08937 A7 2.07572 0.00012 0.00078 0.00015 0.00093 2.07665 A8 2.05398 -0.00007 0.00072 0.00009 0.00086 2.05484 A9 2.15332 -0.00006 -0.00149 -0.00026 -0.00182 2.15151 A10 2.09330 -0.00009 -0.00056 0.00009 -0.00046 2.09285 A11 2.11704 0.00009 -0.00139 -0.00008 -0.00154 2.11549 A12 2.07282 0.00000 0.00194 -0.00002 0.00198 2.07480 A13 2.10513 0.00003 0.00002 -0.00002 -0.00002 2.10511 A14 2.09013 -0.00008 -0.00045 -0.00015 -0.00059 2.08954 A15 2.08792 0.00004 0.00043 0.00017 0.00061 2.08853 A16 2.08904 0.00002 0.00020 0.00003 0.00023 2.08926 A17 2.09745 -0.00009 -0.00082 -0.00005 -0.00088 2.09657 A18 2.09670 0.00007 0.00063 0.00002 0.00065 2.09735 A19 1.93026 -0.00009 -0.00163 0.00011 -0.00150 1.92876 A20 2.03638 0.00000 0.00100 -0.00048 0.00046 2.03685 A21 1.90773 -0.00023 -0.00189 -0.00048 -0.00236 1.90537 A22 1.85750 0.00006 0.00032 0.00033 0.00066 1.85816 A23 1.83960 0.00011 -0.00008 0.00054 0.00045 1.84005 A24 1.88163 0.00018 0.00233 0.00010 0.00244 1.88407 A25 1.95185 0.00023 0.00287 -0.00025 0.00261 1.95446 A26 1.92636 -0.00011 0.00006 -0.00073 -0.00076 1.92560 A27 1.97170 -0.00006 -0.00171 0.00039 -0.00129 1.97042 A28 1.90941 0.00003 0.00124 0.00072 0.00196 1.91137 A29 1.90753 -0.00027 -0.00557 -0.00037 -0.00594 1.90159 A30 1.78986 0.00017 0.00314 0.00031 0.00349 1.79335 A31 1.77535 -0.00014 -0.00005 0.00010 0.00000 1.77535 A32 1.81968 0.00015 0.00208 -0.00022 0.00186 1.82153 A33 1.90184 -0.00013 -0.00414 -0.00088 -0.00500 1.89684 A34 2.04935 0.00018 -0.00247 -0.00007 -0.00259 2.04676 D1 0.00389 -0.00001 0.00023 -0.00013 0.00009 0.00398 D2 3.13782 -0.00001 0.00102 -0.00128 -0.00027 3.13755 D3 -3.13619 0.00000 -0.00034 0.00082 0.00047 -3.13572 D4 -0.00225 0.00000 0.00045 -0.00034 0.00011 -0.00214 D5 0.00482 0.00002 -0.00036 0.00127 0.00090 0.00573 D6 -3.14040 0.00002 -0.00014 0.00103 0.00088 -3.13952 D7 -3.13829 0.00001 0.00021 0.00032 0.00053 -3.13776 D8 -0.00033 0.00002 0.00043 0.00008 0.00051 0.00018 D9 -0.00958 -0.00001 0.00002 -0.00109 -0.00107 -0.01065 D10 3.11338 -0.00005 -0.00009 -0.00261 -0.00269 3.11068 D11 3.13968 -0.00001 -0.00078 0.00007 -0.00071 3.13897 D12 -0.02055 -0.00005 -0.00088 -0.00145 -0.00234 -0.02288 D13 0.00663 0.00002 -0.00012 0.00118 0.00105 0.00769 D14 -3.12712 0.00002 0.00157 0.00157 0.00313 -3.12399 D15 -3.11520 0.00006 -0.00004 0.00278 0.00274 -3.11246 D16 0.03424 0.00007 0.00164 0.00318 0.00482 0.03905 D17 0.74226 -0.00013 -0.01011 -0.00461 -0.01472 0.72754 D18 2.86800 -0.00012 -0.01028 -0.00443 -0.01471 2.85329 D19 -1.27553 -0.00007 -0.00797 -0.00504 -0.01303 -1.28856 D20 -2.41887 -0.00017 -0.01019 -0.00619 -0.01638 -2.43525 D21 -0.29313 -0.00016 -0.01036 -0.00602 -0.01637 -0.30950 D22 1.84653 -0.00011 -0.00805 -0.00663 -0.01469 1.83184 D23 0.00196 -0.00001 -0.00001 -0.00006 -0.00006 0.00189 D24 -3.13883 -0.00002 0.00101 -0.00162 -0.00060 -3.13944 D25 3.13591 -0.00001 -0.00167 -0.00044 -0.00211 3.13380 D26 -0.00488 -0.00002 -0.00065 -0.00200 -0.00265 -0.00753 D27 -1.45199 -0.00011 0.00371 0.00029 0.00399 -1.44800 D28 0.67799 0.00001 0.00725 0.00052 0.00777 0.68576 D29 2.67035 0.00011 0.01018 0.00068 0.01084 2.68119 D30 1.69735 -0.00011 0.00538 0.00068 0.00606 1.70341 D31 -2.45585 0.00001 0.00892 0.00091 0.00983 -2.44602 D32 -0.46350 0.00011 0.01185 0.00106 0.01290 -0.45059 D33 -0.00775 -0.00001 0.00025 -0.00117 -0.00092 -0.00867 D34 3.13748 -0.00001 0.00004 -0.00094 -0.00090 3.13658 D35 3.13305 0.00000 -0.00077 0.00038 -0.00038 3.13266 D36 -0.00492 0.00000 -0.00098 0.00062 -0.00036 -0.00528 D37 -0.09240 0.00020 0.01069 0.00473 0.01541 -0.07699 D38 1.88472 0.00005 0.00688 0.00374 0.01060 1.89532 D39 2.07104 0.00013 0.00948 0.00481 0.01428 2.08533 D40 -2.23503 -0.00001 0.00567 0.00382 0.00948 -2.22555 D41 -2.24556 0.00037 0.01059 0.00563 0.01622 -2.22934 D42 -0.26845 0.00022 0.00678 0.00464 0.01141 -0.25703 D43 -1.14091 -0.00008 -0.00353 -0.00085 -0.00435 -1.14526 D44 1.01390 0.00015 0.00093 -0.00117 -0.00024 1.01366 D45 3.03727 -0.00006 -0.00332 -0.00113 -0.00445 3.03282 D46 0.81040 0.00002 -0.00504 -0.00157 -0.00664 0.80376 D47 -1.10445 -0.00004 -0.00590 -0.00107 -0.00699 -1.11144 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.034225 0.001800 NO RMS Displacement 0.008117 0.001200 NO Predicted change in Energy=-1.328600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123794 -1.181749 -0.116773 2 6 0 -1.731743 -1.199980 -0.050671 3 6 0 -0.999105 0.000255 0.040337 4 6 0 -1.692938 1.222608 0.050642 5 6 0 -3.094968 1.232347 -0.019793 6 6 0 -3.810281 0.038117 -0.097936 7 1 0 0.870409 -0.877397 -0.539785 8 1 0 -3.678014 -2.117034 -0.181333 9 1 0 -1.206223 -2.153448 -0.062091 10 6 0 0.482233 -0.098860 0.147787 11 6 0 -0.960770 2.533042 0.123450 12 1 0 -3.629677 2.181899 -0.013617 13 1 0 -4.897299 0.053941 -0.147528 14 1 0 -0.691161 2.800805 1.165913 15 16 0 1.436651 1.425039 -0.201634 16 8 0 0.222654 2.486493 -0.679336 17 8 0 1.940962 1.847426 1.109726 18 1 0 -1.530081 3.371159 -0.328048 19 1 0 0.752325 -0.445986 1.171181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393738 0.000000 3 C 2.436415 1.409115 0.000000 4 C 2.802911 2.425015 1.405581 0.000000 5 C 2.416215 2.788467 2.431935 1.403832 0.000000 6 C 1.399891 2.419801 2.814829 2.430686 1.394261 7 H 4.028054 2.667300 2.145203 3.365912 4.521684 8 H 1.089076 2.155466 3.421784 3.891985 3.403585 9 H 2.150411 1.088762 2.166062 3.412821 3.877209 10 C 3.774397 2.480634 1.488534 2.546975 3.820545 11 C 4.305352 3.815779 2.534441 1.502867 2.503424 12 H 3.403041 3.878225 3.417951 2.162251 1.089771 13 H 2.161758 3.406235 3.903087 3.416575 2.157163 14 H 4.839806 4.309196 3.033947 2.176716 3.105519 15 S 5.253590 4.117310 2.832220 3.146260 4.539358 16 O 4.997118 4.219593 2.862167 2.408270 3.607561 17 O 6.027599 4.911412 3.633129 3.836311 5.197570 18 H 4.828408 4.583984 3.432293 2.187738 2.668035 19 H 4.150237 2.869150 2.132005 3.165300 4.363128 6 7 8 9 10 6 C 0.000000 7 H 4.789807 0.000000 8 H 2.160816 4.727932 0.000000 9 H 3.403728 2.483726 2.474934 0.000000 10 C 4.301723 1.108853 4.635624 2.667633 0.000000 11 C 3.793861 3.927364 5.394397 4.696580 3.001626 12 H 2.153027 5.466892 4.302475 4.966962 4.704861 13 H 1.088263 5.855570 2.490167 4.301617 5.389798 14 H 4.354155 4.344776 5.909442 5.130098 3.289604 15 S 5.428131 2.395034 6.221455 4.450823 1.831742 16 O 4.753644 3.428529 6.054393 4.894050 2.726822 17 O 6.148890 3.360302 6.996904 5.223496 2.615577 18 H 4.044926 4.884404 5.895371 5.540477 4.039413 19 H 4.760503 1.768464 4.924388 2.876160 1.113904 11 12 13 14 15 11 C 0.000000 12 H 2.695395 0.000000 13 H 4.660004 2.480525 0.000000 14 H 1.109556 3.226331 5.192493 0.000000 15 S 2.661011 5.126000 6.480877 2.879324 0.000000 16 O 1.430777 3.921277 5.693333 2.082977 1.681865 17 O 3.140518 5.692608 7.180466 2.800029 1.467108 18 H 1.109236 2.433415 4.730188 1.805827 3.550332 19 H 3.592638 5.245138 5.822986 3.553215 2.419434 16 17 18 19 16 O 0.000000 17 O 2.561587 0.000000 18 H 1.994522 4.054269 0.000000 19 H 3.507762 2.583868 4.693363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031918 -0.877288 -0.032566 2 6 0 -1.767506 -1.462743 -0.064376 3 6 0 -0.604715 -0.670572 0.012986 4 6 0 -0.736855 0.725408 0.110124 5 6 0 -2.014051 1.307417 0.138043 6 6 0 -3.157946 0.512955 0.072490 7 1 0 0.710644 -2.196780 -0.723503 8 1 0 -3.922493 -1.501727 -0.087675 9 1 0 -1.678901 -2.545084 -0.142424 10 6 0 0.710105 -1.368411 0.013627 11 6 0 0.469622 1.619327 0.172838 12 1 0 -2.112897 2.390215 0.211381 13 1 0 -4.144542 0.971455 0.099398 14 1 0 0.877786 1.694513 1.201849 15 16 0 2.184865 -0.345856 -0.353446 16 8 0 1.488134 1.142409 -0.711642 17 8 0 2.883780 -0.240278 0.932157 18 1 0 0.270411 2.640698 -0.211246 19 1 0 0.866428 -1.853185 1.004252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3662552 0.6936850 0.5728325 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4295288584 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000529 -0.000291 -0.000073 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781996306123E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.000059796 -0.000048651 0.000031307 2 6 -0.000010205 -0.000067328 -0.000095281 3 6 -0.000039416 0.000139217 -0.000232612 4 6 0.000327381 -0.000012654 0.000159138 5 6 -0.000168623 -0.000000103 0.000034536 6 6 -0.000012612 0.000089540 -0.000026387 7 1 0.000061731 -0.000007406 0.000251638 8 1 -0.000001674 0.000008891 -0.000025719 9 1 -0.000007332 0.000010381 -0.000028226 10 6 0.000105991 -0.000616314 0.000032326 11 6 -0.000091008 -0.000101299 0.000015289 12 1 -0.000010686 0.000005314 0.000007754 13 1 0.000001283 -0.000008817 0.000015198 14 1 -0.000002623 0.000014257 -0.000009535 15 16 -0.000720782 0.001115901 -0.000567226 16 8 0.000563385 -0.000693042 0.000516689 17 8 0.000133622 -0.000185209 -0.000086125 18 1 0.000061667 0.000071721 -0.000072291 19 1 -0.000249894 0.000285601 0.000079526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115901 RMS 0.000268939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971357 RMS 0.000125445 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= -2.53D-05 DEPred=-1.33D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 3.0123D+00 1.7222D-01 Trust test= 1.91D+00 RLast= 5.74D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00418 0.00764 0.01499 0.01857 0.01944 Eigenvalues --- 0.02026 0.02079 0.02127 0.02154 0.02201 Eigenvalues --- 0.02297 0.05564 0.06985 0.07201 0.08138 Eigenvalues --- 0.10694 0.11049 0.12171 0.12280 0.12870 Eigenvalues --- 0.15799 0.15991 0.16001 0.16022 0.16686 Eigenvalues --- 0.18575 0.21998 0.22160 0.22889 0.24173 Eigenvalues --- 0.24748 0.28834 0.33659 0.33685 0.33721 Eigenvalues --- 0.33774 0.36837 0.37244 0.37954 0.38992 Eigenvalues --- 0.39471 0.39948 0.40842 0.42606 0.44328 Eigenvalues --- 0.45493 0.47173 0.48460 0.56624 0.60173 Eigenvalues --- 0.72731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.30197926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78951 -0.83816 -0.20109 0.41492 -0.16517 Iteration 1 RMS(Cart)= 0.00796698 RMS(Int)= 0.00003890 Iteration 2 RMS(Cart)= 0.00004589 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00002 -0.00012 -0.00015 -0.00027 2.63351 R2 2.64541 0.00007 0.00030 0.00003 0.00034 2.64575 R3 2.05806 -0.00001 -0.00008 -0.00001 -0.00009 2.05796 R4 2.66284 0.00004 -0.00010 0.00006 -0.00005 2.66279 R5 2.05746 -0.00001 -0.00014 0.00002 -0.00012 2.05734 R6 2.65616 -0.00010 -0.00027 -0.00003 -0.00030 2.65586 R7 2.81292 -0.00002 0.00084 -0.00014 0.00070 2.81362 R8 2.65286 0.00015 -0.00006 0.00033 0.00026 2.65312 R9 2.84001 -0.00013 0.00001 0.00010 0.00012 2.84012 R10 2.63477 -0.00004 -0.00024 -0.00014 -0.00037 2.63440 R11 2.05937 0.00001 0.00005 -0.00003 0.00002 2.05939 R12 2.05652 0.00000 -0.00002 -0.00001 -0.00003 2.05649 R13 2.09543 -0.00013 0.00058 -0.00033 0.00025 2.09568 R14 3.46149 0.00033 -0.00185 0.00003 -0.00183 3.45966 R15 2.10497 -0.00008 0.00081 -0.00018 0.00063 2.10561 R16 2.09676 -0.00001 -0.00068 0.00027 -0.00041 2.09635 R17 2.70378 -0.00010 -0.00144 0.00005 -0.00138 2.70239 R18 2.09615 0.00005 0.00053 0.00024 0.00077 2.09692 R19 3.17826 -0.00097 0.00363 0.00048 0.00411 3.18238 R20 2.77243 -0.00008 -0.00016 0.00000 -0.00016 2.77227 A1 2.09503 0.00001 0.00006 0.00005 0.00011 2.09515 A2 2.09422 0.00000 0.00051 -0.00001 0.00050 2.09472 A3 2.09393 -0.00001 -0.00057 -0.00004 -0.00061 2.09332 A4 2.10740 -0.00002 -0.00053 0.00001 -0.00053 2.10687 A5 2.08639 0.00001 0.00034 0.00009 0.00043 2.08682 A6 2.08937 0.00001 0.00019 -0.00009 0.00010 2.08947 A7 2.07665 0.00003 0.00067 0.00000 0.00067 2.07732 A8 2.05484 0.00002 0.00042 0.00020 0.00065 2.05549 A9 2.15151 -0.00006 -0.00110 -0.00022 -0.00137 2.15014 A10 2.09285 0.00000 -0.00027 -0.00004 -0.00031 2.09254 A11 2.11549 0.00003 -0.00077 -0.00016 -0.00095 2.11454 A12 2.07480 -0.00003 0.00102 0.00019 0.00123 2.07603 A13 2.10511 -0.00003 -0.00007 -0.00006 -0.00014 2.10498 A14 2.08954 0.00002 -0.00029 0.00000 -0.00028 2.08926 A15 2.08853 0.00001 0.00036 0.00006 0.00042 2.08895 A16 2.08926 0.00000 0.00014 0.00003 0.00017 2.08943 A17 2.09657 -0.00001 -0.00060 -0.00005 -0.00066 2.09591 A18 2.09735 0.00001 0.00046 0.00002 0.00048 2.09783 A19 1.92876 0.00007 -0.00108 0.00067 -0.00039 1.92837 A20 2.03685 -0.00017 -0.00003 -0.00053 -0.00062 2.03623 A21 1.90537 -0.00004 -0.00203 -0.00020 -0.00222 1.90316 A22 1.85816 0.00004 0.00082 0.00019 0.00102 1.85918 A23 1.84005 0.00004 0.00069 0.00029 0.00097 1.84102 A24 1.88407 0.00009 0.00184 -0.00035 0.00150 1.88558 A25 1.95446 0.00005 0.00215 -0.00003 0.00212 1.95658 A26 1.92560 -0.00004 -0.00083 -0.00009 -0.00093 1.92467 A27 1.97042 0.00005 -0.00036 0.00004 -0.00031 1.97011 A28 1.91137 -0.00001 0.00116 0.00025 0.00140 1.91277 A29 1.90159 -0.00001 -0.00404 0.00027 -0.00376 1.89783 A30 1.79335 -0.00005 0.00186 -0.00046 0.00141 1.79476 A31 1.77535 0.00006 -0.00020 0.00046 0.00022 1.77557 A32 1.82153 -0.00009 0.00115 -0.00048 0.00067 1.82220 A33 1.89684 0.00003 -0.00320 -0.00004 -0.00322 1.89362 A34 2.04676 0.00018 -0.00069 0.00012 -0.00059 2.04617 D1 0.00398 -0.00001 0.00012 -0.00046 -0.00035 0.00363 D2 3.13755 0.00001 -0.00025 0.00029 0.00005 3.13760 D3 -3.13572 -0.00002 0.00039 -0.00097 -0.00058 -3.13630 D4 -0.00214 0.00000 0.00002 -0.00021 -0.00019 -0.00233 D5 0.00573 0.00000 0.00089 0.00039 0.00128 0.00701 D6 -3.13952 0.00001 0.00092 0.00019 0.00111 -3.13841 D7 -3.13776 0.00001 0.00062 0.00090 0.00152 -3.13625 D8 0.00018 0.00002 0.00065 0.00070 0.00135 0.00152 D9 -0.01065 0.00000 -0.00125 -0.00032 -0.00157 -0.01222 D10 3.11068 0.00000 -0.00231 -0.00161 -0.00392 3.10676 D11 3.13897 -0.00001 -0.00089 -0.00107 -0.00196 3.13701 D12 -0.02288 -0.00002 -0.00195 -0.00237 -0.00432 -0.02720 D13 0.00769 0.00000 0.00138 0.00116 0.00254 0.01023 D14 -3.12399 0.00001 0.00357 0.00200 0.00557 -3.11842 D15 -3.11246 0.00001 0.00249 0.00253 0.00501 -3.10745 D16 0.03905 0.00001 0.00467 0.00337 0.00803 0.04708 D17 0.72754 -0.00008 -0.01034 -0.00515 -0.01548 0.71206 D18 2.85329 -0.00010 -0.01015 -0.00474 -0.01489 2.83839 D19 -1.28856 -0.00015 -0.00938 -0.00576 -0.01515 -1.30371 D20 -2.43525 -0.00009 -0.01143 -0.00650 -0.01792 -2.45316 D21 -0.30950 -0.00011 -0.01124 -0.00609 -0.01733 -0.32683 D22 1.83184 -0.00015 -0.01047 -0.00711 -0.01759 1.81425 D23 0.00189 0.00000 -0.00039 -0.00125 -0.00164 0.00026 D24 -3.13944 0.00000 -0.00069 -0.00020 -0.00088 -3.14032 D25 3.13380 -0.00001 -0.00253 -0.00207 -0.00460 3.12920 D26 -0.00753 -0.00001 -0.00283 -0.00103 -0.00385 -0.01138 D27 -1.44800 -0.00002 0.00069 -0.00031 0.00038 -1.44762 D28 0.68576 -0.00003 0.00306 -0.00006 0.00299 0.68875 D29 2.68119 -0.00008 0.00464 -0.00067 0.00397 2.68515 D30 1.70341 -0.00001 0.00286 0.00053 0.00338 1.70679 D31 -2.44602 -0.00002 0.00523 0.00077 0.00599 -2.44002 D32 -0.45059 -0.00007 0.00680 0.00017 0.00697 -0.44362 D33 -0.00867 0.00000 -0.00076 0.00047 -0.00029 -0.00896 D34 3.13658 0.00000 -0.00078 0.00066 -0.00012 3.13646 D35 3.13266 0.00000 -0.00046 -0.00058 -0.00104 3.13162 D36 -0.00528 0.00000 -0.00049 -0.00038 -0.00087 -0.00615 D37 -0.07699 0.00014 0.00982 0.00519 0.01501 -0.06198 D38 1.89532 0.00016 0.00667 0.00515 0.01182 1.90713 D39 2.08533 0.00014 0.00904 0.00585 0.01488 2.10021 D40 -2.22555 0.00016 0.00588 0.00582 0.01169 -2.21386 D41 -2.22934 0.00024 0.01105 0.00612 0.01718 -2.21217 D42 -0.25703 0.00026 0.00790 0.00608 0.01398 -0.24305 D43 -1.14526 -0.00006 -0.00243 0.00039 -0.00204 -1.14730 D44 1.01366 -0.00004 0.00051 0.00047 0.00097 1.01463 D45 3.03282 -0.00008 -0.00267 0.00065 -0.00202 3.03080 D46 0.80376 -0.00003 -0.00369 -0.00274 -0.00645 0.79731 D47 -1.11144 0.00004 -0.00379 -0.00240 -0.00619 -1.11763 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.034761 0.001800 NO RMS Displacement 0.007969 0.001200 NO Predicted change in Energy=-8.802655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123639 -1.181985 -0.122508 2 6 0 -1.731785 -1.200407 -0.055354 3 6 0 -0.999945 -0.000141 0.041114 4 6 0 -1.693497 1.222163 0.053915 5 6 0 -3.095671 1.231845 -0.016435 6 6 0 -3.810458 0.037817 -0.098862 7 1 0 0.871237 -0.886010 -0.521390 8 1 0 -3.678167 -2.116687 -0.191874 9 1 0 -1.205803 -2.153492 -0.070561 10 6 0 0.481393 -0.098052 0.154624 11 6 0 -0.959677 2.531814 0.125456 12 1 0 -3.630292 2.181438 -0.007486 13 1 0 -4.897478 0.052899 -0.148269 14 1 0 -0.685651 2.800452 1.166311 15 16 0 1.435691 1.420871 -0.211326 16 8 0 0.218520 2.484547 -0.683648 17 8 0 1.950044 1.851889 1.093210 18 1 0 -1.531477 3.371650 -0.320671 19 1 0 0.745834 -0.431934 1.184246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393595 0.000000 3 C 2.435900 1.409090 0.000000 4 C 2.802920 2.425335 1.405420 0.000000 5 C 2.416322 2.788826 2.431701 1.403971 0.000000 6 C 1.400070 2.419912 2.814253 2.430544 1.394066 7 H 4.025636 2.663036 2.145344 3.369456 4.525113 8 H 1.089027 2.155600 3.421539 3.891947 3.403344 9 H 2.150493 1.088697 2.166049 3.412973 3.877504 10 C 3.774648 2.481418 1.488903 2.546224 3.820114 11 C 4.305407 3.815536 2.533679 1.502929 2.504500 12 H 3.403314 3.878594 3.417656 2.162211 1.089783 13 H 2.161506 3.406027 3.902492 3.416658 2.157268 14 H 4.844032 4.312045 3.034496 2.178112 3.109278 15 S 5.250737 4.114405 2.831134 3.146689 4.539488 16 O 4.992831 4.216316 2.860700 2.406952 3.605314 17 O 6.035282 4.918493 3.638593 3.840844 5.203365 18 H 4.828027 4.584126 3.432548 2.187889 2.667962 19 H 4.152470 2.875023 2.130948 3.156584 4.355107 6 7 8 9 10 6 C 0.000000 7 H 4.790643 0.000000 8 H 2.160565 4.724429 0.000000 9 H 3.403948 2.474642 2.475613 0.000000 10 C 4.301476 1.108987 4.636474 2.668739 0.000000 11 C 3.794377 3.930927 5.394391 4.695859 2.998955 12 H 2.153119 5.471481 4.302345 4.967267 4.704074 13 H 1.088247 5.856522 2.489122 4.301473 5.389507 14 H 4.358582 4.343068 5.914226 5.132442 3.284330 15 S 5.426561 2.395088 6.218218 4.446726 1.830773 16 O 4.749855 3.437008 6.049576 4.890396 2.727933 17 O 6.155914 3.356613 7.005555 5.230374 2.615368 18 H 4.044428 4.892953 5.894634 5.540379 4.039354 19 H 4.756767 1.769493 4.929897 2.889150 1.114239 11 12 13 14 15 11 C 0.000000 12 H 2.696780 0.000000 13 H 4.661140 2.481181 0.000000 14 H 1.109341 3.229844 5.197755 0.000000 15 S 2.661842 5.126812 6.479534 2.881184 0.000000 16 O 1.430046 3.919493 5.689726 2.083187 1.684043 17 O 3.140911 5.697393 7.187921 2.802143 1.467021 18 H 1.109643 2.433046 4.730095 1.803553 3.552686 19 H 3.579610 5.234541 5.818731 3.535221 2.420002 16 17 18 19 16 O 0.000000 17 O 2.560402 0.000000 18 H 1.995292 4.053359 0.000000 19 H 3.503277 2.583459 4.681684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031521 -0.877801 -0.037452 2 6 0 -1.767087 -1.463054 -0.065598 3 6 0 -0.605091 -0.670319 0.017298 4 6 0 -0.737441 0.725491 0.114259 5 6 0 -2.015009 1.307136 0.139653 6 6 0 -3.158217 0.512395 0.069791 7 1 0 0.710712 -2.206557 -0.697639 8 1 0 -3.922107 -1.501703 -0.097310 9 1 0 -1.677647 -2.545131 -0.145408 10 6 0 0.710744 -1.366967 0.026889 11 6 0 0.469791 1.618597 0.175480 12 1 0 -2.114060 2.389879 0.213704 13 1 0 -4.145289 0.969937 0.094825 14 1 0 0.880958 1.694838 1.202985 15 16 0 2.182665 -0.348163 -0.356798 16 8 0 1.484182 1.142254 -0.712855 17 8 0 2.892291 -0.235896 0.922256 18 1 0 0.269428 2.641500 -0.205088 19 1 0 0.866562 -1.835898 1.025564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3687453 0.6934886 0.5726580 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4254442987 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000562 -0.000259 -0.000133 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782173266155E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054689 0.000006407 0.000006179 2 6 0.000011040 -0.000027734 -0.000107238 3 6 0.000265523 0.000136289 -0.000159979 4 6 0.000217506 0.000027463 0.000128680 5 6 -0.000023180 0.000155186 -0.000012723 6 6 -0.000033063 -0.000063945 -0.000002700 7 1 0.000149695 0.000066545 0.000363146 8 1 0.000022700 -0.000039276 -0.000008209 9 1 -0.000014311 -0.000016777 -0.000000469 10 6 -0.000361196 -0.000928447 0.000116417 11 6 -0.000571897 0.000154090 0.000177451 12 1 -0.000025247 -0.000010449 0.000015011 13 1 -0.000014239 0.000038695 0.000008032 14 1 0.000112019 -0.000184806 0.000093261 15 16 -0.001164919 0.001852311 -0.000792344 16 8 0.001204179 -0.001085184 0.000439423 17 8 0.000234870 -0.000290336 -0.000002967 18 1 0.000179028 -0.000084211 -0.000188325 19 1 -0.000133818 0.000294180 -0.000072645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852311 RMS 0.000427005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576676 RMS 0.000193026 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.77D-05 DEPred=-8.80D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 3.0123D+00 1.7332D-01 Trust test= 2.01D+00 RLast= 5.78D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00591 0.01338 0.01855 0.01940 Eigenvalues --- 0.02025 0.02072 0.02133 0.02155 0.02200 Eigenvalues --- 0.02296 0.05463 0.07062 0.07220 0.08568 Eigenvalues --- 0.10255 0.11294 0.12212 0.12351 0.12859 Eigenvalues --- 0.15860 0.15985 0.16001 0.16020 0.16879 Eigenvalues --- 0.18552 0.21999 0.22151 0.22850 0.24265 Eigenvalues --- 0.24783 0.29657 0.33660 0.33685 0.33721 Eigenvalues --- 0.33774 0.36751 0.37275 0.37945 0.39100 Eigenvalues --- 0.39678 0.40049 0.40698 0.42557 0.44779 Eigenvalues --- 0.45808 0.46917 0.48457 0.57598 0.59814 Eigenvalues --- 0.79618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.01153025D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86006 -1.92191 -0.24586 0.37418 -0.06647 Iteration 1 RMS(Cart)= 0.01724102 RMS(Int)= 0.00018219 Iteration 2 RMS(Cart)= 0.00021808 RMS(Int)= 0.00004239 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 0.00006 -0.00038 -0.00003 -0.00040 2.63311 R2 2.64575 0.00005 0.00063 0.00010 0.00075 2.64650 R3 2.05796 0.00002 -0.00010 0.00003 -0.00007 2.05789 R4 2.66279 0.00007 0.00006 0.00007 0.00012 2.66291 R5 2.05734 0.00001 -0.00021 0.00004 -0.00017 2.05717 R6 2.65586 -0.00004 -0.00059 -0.00002 -0.00065 2.65521 R7 2.81362 -0.00018 0.00111 -0.00010 0.00096 2.81458 R8 2.65312 0.00006 0.00061 -0.00030 0.00030 2.65342 R9 2.84012 -0.00022 -0.00027 0.00003 -0.00022 2.83990 R10 2.63440 0.00006 -0.00055 -0.00003 -0.00057 2.63383 R11 2.05939 0.00000 0.00006 -0.00010 -0.00004 2.05935 R12 2.05649 0.00001 -0.00003 0.00001 -0.00001 2.05648 R13 2.09568 -0.00022 0.00000 -0.00021 -0.00021 2.09547 R14 3.45966 0.00057 -0.00289 0.00021 -0.00270 3.45696 R15 2.10561 -0.00019 0.00062 0.00019 0.00081 2.10641 R16 2.09635 0.00007 -0.00049 -0.00002 -0.00051 2.09584 R17 2.70239 0.00014 -0.00196 0.00037 -0.00156 2.70083 R18 2.09692 -0.00008 0.00123 -0.00010 0.00113 2.09805 R19 3.18238 -0.00158 0.00446 0.00031 0.00481 3.18719 R20 2.77227 -0.00001 -0.00023 0.00012 -0.00011 2.77215 A1 2.09515 0.00000 0.00022 -0.00003 0.00019 2.09533 A2 2.09472 -0.00004 0.00063 0.00001 0.00064 2.09536 A3 2.09332 0.00004 -0.00085 0.00002 -0.00083 2.09249 A4 2.10687 0.00001 -0.00081 -0.00009 -0.00094 2.10593 A5 2.08682 -0.00002 0.00055 0.00012 0.00069 2.08751 A6 2.08947 0.00002 0.00027 -0.00004 0.00025 2.08972 A7 2.07732 -0.00003 0.00094 0.00000 0.00097 2.07829 A8 2.05549 0.00009 0.00098 0.00058 0.00169 2.05717 A9 2.15014 -0.00006 -0.00200 -0.00061 -0.00278 2.14736 A10 2.09254 0.00007 -0.00032 0.00011 -0.00021 2.09234 A11 2.11454 -0.00001 -0.00132 -0.00052 -0.00195 2.11260 A12 2.07603 -0.00006 0.00159 0.00040 0.00207 2.07810 A13 2.10498 -0.00004 -0.00031 -0.00007 -0.00040 2.10458 A14 2.08926 0.00004 -0.00028 -0.00014 -0.00041 2.08885 A15 2.08895 -0.00001 0.00059 0.00021 0.00081 2.08976 A16 2.08943 -0.00001 0.00024 0.00006 0.00030 2.08974 A17 2.09591 0.00004 -0.00090 -0.00002 -0.00092 2.09499 A18 2.09783 -0.00004 0.00066 -0.00003 0.00062 2.09845 A19 1.92837 0.00016 -0.00010 0.00082 0.00079 1.92916 A20 2.03623 -0.00022 -0.00165 -0.00049 -0.00237 2.03386 A21 1.90316 0.00010 -0.00348 -0.00023 -0.00365 1.89951 A22 1.85918 0.00000 0.00183 0.00034 0.00223 1.86141 A23 1.84102 -0.00004 0.00191 -0.00031 0.00158 1.84260 A24 1.88558 0.00001 0.00202 -0.00013 0.00194 1.88752 A25 1.95658 -0.00007 0.00309 0.00026 0.00335 1.95994 A26 1.92467 0.00003 -0.00208 -0.00055 -0.00267 1.92200 A27 1.97011 0.00006 0.00038 -0.00049 -0.00009 1.97001 A28 1.91277 -0.00004 0.00216 0.00019 0.00235 1.91512 A29 1.89783 0.00016 -0.00488 0.00064 -0.00425 1.89358 A30 1.79476 -0.00014 0.00117 -0.00004 0.00115 1.79590 A31 1.77557 0.00015 0.00026 0.00033 0.00042 1.77600 A32 1.82220 -0.00023 0.00047 -0.00071 -0.00023 1.82198 A33 1.89362 0.00016 -0.00442 0.00029 -0.00409 1.88953 A34 2.04617 0.00015 -0.00033 0.00047 0.00010 2.04627 D1 0.00363 0.00000 -0.00065 0.00014 -0.00052 0.00312 D2 3.13760 0.00001 -0.00015 -0.00096 -0.00111 3.13649 D3 -3.13630 0.00000 -0.00099 0.00075 -0.00024 -3.13654 D4 -0.00233 0.00000 -0.00049 -0.00034 -0.00083 -0.00316 D5 0.00701 0.00000 0.00244 0.00088 0.00332 0.01033 D6 -3.13841 0.00000 0.00207 0.00094 0.00301 -3.13539 D7 -3.13625 0.00000 0.00278 0.00027 0.00305 -3.13320 D8 0.00152 0.00001 0.00241 0.00032 0.00274 0.00426 D9 -0.01222 0.00001 -0.00298 -0.00117 -0.00415 -0.01637 D10 3.10676 0.00002 -0.00705 -0.00247 -0.00953 3.09723 D11 3.13701 0.00000 -0.00349 -0.00007 -0.00356 3.13345 D12 -0.02720 0.00001 -0.00756 -0.00137 -0.00893 -0.03613 D13 0.01023 -0.00002 0.00482 0.00118 0.00600 0.01623 D14 -3.11842 -0.00002 0.01009 0.00196 0.01204 -3.10639 D15 -3.10745 -0.00003 0.00908 0.00254 0.01161 -3.09585 D16 0.04708 -0.00003 0.01436 0.00332 0.01765 0.06473 D17 0.71206 -0.00005 -0.02525 -0.00883 -0.03407 0.67799 D18 2.83839 -0.00009 -0.02412 -0.00807 -0.03219 2.80620 D19 -1.30371 -0.00016 -0.02549 -0.00878 -0.03430 -1.33801 D20 -2.45316 -0.00004 -0.02947 -0.01018 -0.03962 -2.49278 D21 -0.32683 -0.00008 -0.02833 -0.00942 -0.03775 -0.36458 D22 1.81425 -0.00015 -0.02970 -0.01013 -0.03985 1.77440 D23 0.00026 0.00002 -0.00308 -0.00018 -0.00326 -0.00300 D24 -3.14032 0.00000 -0.00186 -0.00133 -0.00318 3.13968 D25 3.12920 0.00002 -0.00826 -0.00094 -0.00921 3.11999 D26 -0.01138 0.00000 -0.00704 -0.00209 -0.00913 -0.02051 D27 -1.44762 0.00005 -0.00027 0.00189 0.00162 -1.44600 D28 0.68875 -0.00003 0.00316 0.00192 0.00506 0.69381 D29 2.68515 -0.00015 0.00352 0.00123 0.00474 2.68989 D30 1.70679 0.00005 0.00497 0.00266 0.00763 1.71442 D31 -2.44002 -0.00003 0.00840 0.00269 0.01107 -2.42896 D32 -0.44362 -0.00015 0.00876 0.00199 0.01075 -0.43287 D33 -0.00896 -0.00001 -0.00058 -0.00087 -0.00144 -0.01040 D34 3.13646 -0.00001 -0.00020 -0.00092 -0.00112 3.13534 D35 3.13162 0.00001 -0.00180 0.00028 -0.00151 3.13010 D36 -0.00615 0.00001 -0.00142 0.00023 -0.00120 -0.00735 D37 -0.06198 0.00010 0.02348 0.00920 0.03266 -0.02932 D38 1.90713 0.00025 0.01895 0.00939 0.02831 1.93544 D39 2.10021 0.00016 0.02367 0.01021 0.03385 2.13406 D40 -2.21386 0.00030 0.01913 0.01040 0.02950 -2.18436 D41 -2.21217 0.00012 0.02765 0.00995 0.03763 -2.17453 D42 -0.24305 0.00027 0.02312 0.01015 0.03328 -0.20977 D43 -1.14730 -0.00006 -0.00351 -0.00031 -0.00380 -1.15110 D44 1.01463 -0.00016 0.00046 -0.00022 0.00024 1.01487 D45 3.03080 -0.00006 -0.00361 0.00056 -0.00304 3.02776 D46 0.79731 -0.00008 -0.00908 -0.00497 -0.01410 0.78321 D47 -1.11763 0.00006 -0.00821 -0.00442 -0.01264 -1.13027 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.078521 0.001800 NO RMS Displacement 0.017257 0.001200 NO Predicted change in Energy=-1.553542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123402 -1.182317 -0.135312 2 6 0 -1.731844 -1.201004 -0.066555 3 6 0 -1.001550 -0.000770 0.042143 4 6 0 -1.694924 1.221170 0.060493 5 6 0 -3.097286 1.230870 -0.009281 6 6 0 -3.811039 0.037211 -0.100446 7 1 0 0.874363 -0.903527 -0.479838 8 1 0 -3.678154 -2.116066 -0.214423 9 1 0 -1.205001 -2.153356 -0.089449 10 6 0 0.479358 -0.095993 0.169362 11 6 0 -0.958300 2.529239 0.129675 12 1 0 -3.631845 2.180376 0.007002 13 1 0 -4.898137 0.051110 -0.148343 14 1 0 -0.674870 2.798148 1.167648 15 16 0 1.432699 1.412818 -0.232041 16 8 0 0.210050 2.479652 -0.692008 17 8 0 1.970293 1.858427 1.058075 18 1 0 -1.533442 3.372061 -0.307930 19 1 0 0.732210 -0.399370 1.211719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393381 0.000000 3 C 2.435119 1.409151 0.000000 4 C 2.802791 2.425784 1.405076 0.000000 5 C 2.416617 2.789574 2.431397 1.404130 0.000000 6 C 1.400468 2.420202 2.813361 2.430144 1.393763 7 H 4.022257 2.655487 2.146272 3.377504 4.533329 8 H 1.088988 2.155766 3.421187 3.891777 3.403156 9 H 2.150647 1.088606 2.166181 3.413200 3.878164 10 C 3.775289 2.483167 1.489409 2.544459 3.819013 11 C 4.305059 3.814654 2.531891 1.502812 2.506059 12 H 3.403891 3.879323 3.417175 2.162083 1.089762 13 H 2.161295 3.405861 3.901585 3.416610 2.157368 14 H 4.851507 4.316673 3.034373 2.180175 3.116027 15 S 5.244249 4.107771 2.828246 3.147115 4.539107 16 O 4.983155 4.208250 2.856474 2.403947 3.600562 17 O 6.051118 4.932619 3.649737 3.851633 5.216650 18 H 4.827021 4.583726 3.432411 2.188183 2.668238 19 H 4.158515 2.889319 2.129017 3.137267 4.337460 6 7 8 9 10 6 C 0.000000 7 H 4.793946 0.000000 8 H 2.160383 4.718698 0.000000 9 H 3.404429 2.457281 2.476590 0.000000 10 C 4.300935 1.108875 4.638200 2.671478 0.000000 11 C 3.794901 3.938787 5.393966 4.694206 2.993372 12 H 2.153325 5.482097 4.302393 4.967908 4.702149 13 H 1.088241 5.860288 2.487846 4.301440 5.388880 14 H 4.366508 4.337826 5.922782 5.136023 3.271829 15 S 5.422766 2.395538 6.210810 4.437949 1.829342 16 O 4.741795 3.454306 6.038779 4.881620 2.729181 17 O 6.171126 3.345838 7.022877 5.243444 2.613896 18 H 4.043725 4.909963 5.893053 5.539480 4.038139 19 H 4.749051 1.770805 4.942898 2.919296 1.114666 11 12 13 14 15 11 C 0.000000 12 H 2.698999 0.000000 13 H 4.662695 2.482217 0.000000 14 H 1.109069 3.236115 5.207114 0.000000 15 S 2.663477 5.127952 6.476167 2.884461 0.000000 16 O 1.429218 3.916419 5.682162 2.083949 1.686586 17 O 3.144610 5.708971 7.203969 2.809265 1.466961 18 H 1.110241 2.433637 4.730259 1.801070 3.555613 19 H 3.550408 5.210701 5.809776 3.493700 2.420569 16 17 18 19 16 O 0.000000 17 O 2.558743 0.000000 18 H 1.995915 4.053791 0.000000 19 H 3.490787 2.579555 4.654697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030280 -0.879478 -0.048277 2 6 0 -1.765529 -1.463834 -0.069345 3 6 0 -0.605346 -0.669723 0.025904 4 6 0 -0.738987 0.725621 0.122822 5 6 0 -2.017301 1.306204 0.143314 6 6 0 -3.158892 0.510490 0.064681 7 1 0 0.713101 -2.226790 -0.640225 8 1 0 -3.920395 -1.502982 -0.117796 9 1 0 -1.674142 -2.545398 -0.152582 10 6 0 0.712464 -1.363157 0.055291 11 6 0 0.469041 1.617640 0.181262 12 1 0 -2.117197 2.388638 0.220372 13 1 0 -4.146938 0.966055 0.086922 14 1 0 0.886016 1.694695 1.206069 15 16 0 2.177754 -0.351405 -0.363965 16 8 0 1.475668 1.141471 -0.714634 17 8 0 2.910408 -0.229042 0.901034 18 1 0 0.267275 2.642564 -0.194843 19 1 0 0.868587 -1.796327 1.070411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3743914 0.6931195 0.5723700 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4284484547 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001015 -0.000542 -0.000372 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782513246013E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 -0.000242395 0.000153178 -0.000012455 2 6 0.000066712 0.000095266 -0.000037161 3 6 0.000720466 -0.000125174 -0.000044635 4 6 -0.000046307 0.000122379 0.000025982 5 6 0.000140087 0.000321141 -0.000021720 6 6 -0.000041797 -0.000355919 -0.000001575 7 1 0.000290446 0.000119712 0.000471807 8 1 0.000056379 -0.000083456 0.000006247 9 1 -0.000021072 -0.000039494 0.000015044 10 6 -0.001209879 -0.001293696 0.000279035 11 6 -0.001100459 0.000565853 0.000395153 12 1 -0.000060028 -0.000023104 -0.000016929 13 1 -0.000024851 0.000093849 -0.000017376 14 1 0.000264571 -0.000432080 0.000157574 15 16 -0.001600890 0.002875611 -0.001111533 16 8 0.002058423 -0.001494878 0.000331631 17 8 0.000391274 -0.000412486 0.000088710 18 1 0.000295426 -0.000302999 -0.000263595 19 1 0.000063893 0.000216297 -0.000244205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875611 RMS 0.000672452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293563 RMS 0.000299224 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -3.40D-05 DEPred=-1.55D-05 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.0123D+00 3.8312D-01 Trust test= 2.19D+00 RLast= 1.28D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00569 0.01310 0.01857 0.01940 Eigenvalues --- 0.02024 0.02072 0.02135 0.02155 0.02199 Eigenvalues --- 0.02296 0.05414 0.07003 0.07223 0.08502 Eigenvalues --- 0.09929 0.11839 0.12210 0.12491 0.12970 Eigenvalues --- 0.15867 0.15981 0.16001 0.16017 0.16918 Eigenvalues --- 0.19175 0.21998 0.22129 0.22791 0.24347 Eigenvalues --- 0.24806 0.29982 0.33660 0.33685 0.33721 Eigenvalues --- 0.33786 0.36725 0.37300 0.37987 0.39088 Eigenvalues --- 0.39756 0.40145 0.40265 0.42324 0.44878 Eigenvalues --- 0.46021 0.46725 0.48457 0.56316 0.59696 Eigenvalues --- 0.87048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.18500358D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42706 -1.22643 -0.75379 0.63853 -0.08537 Iteration 1 RMS(Cart)= 0.03014726 RMS(Int)= 0.00056783 Iteration 2 RMS(Cart)= 0.00067557 RMS(Int)= 0.00014381 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 0.00017 -0.00053 0.00014 -0.00037 2.63274 R2 2.64650 -0.00007 0.00092 -0.00003 0.00095 2.64745 R3 2.05789 0.00004 -0.00008 0.00000 -0.00008 2.05781 R4 2.66291 0.00002 0.00021 -0.00023 -0.00006 2.66285 R5 2.05717 0.00002 -0.00021 -0.00003 -0.00025 2.05692 R6 2.65521 0.00015 -0.00084 0.00021 -0.00074 2.65447 R7 2.81458 -0.00043 0.00101 -0.00020 0.00067 2.81524 R8 2.65342 0.00001 0.00063 -0.00023 0.00037 2.65379 R9 2.83990 -0.00018 -0.00044 0.00005 -0.00029 2.83961 R10 2.63383 0.00021 -0.00072 0.00014 -0.00055 2.63329 R11 2.05935 0.00001 -0.00006 -0.00002 -0.00009 2.05927 R12 2.05648 0.00003 -0.00001 0.00001 -0.00001 2.05647 R13 2.09547 -0.00026 -0.00070 -0.00011 -0.00081 2.09466 R14 3.45696 0.00109 -0.00306 0.00000 -0.00316 3.45379 R15 2.10641 -0.00027 0.00070 0.00041 0.00111 2.10752 R16 2.09584 0.00011 -0.00042 -0.00043 -0.00085 2.09499 R17 2.70083 0.00050 -0.00151 0.00031 -0.00108 2.69975 R18 2.09805 -0.00028 0.00135 -0.00023 0.00111 2.09916 R19 3.18719 -0.00229 0.00426 0.00016 0.00451 3.19170 R20 2.77215 0.00010 -0.00012 -0.00010 -0.00022 2.77194 A1 2.09533 0.00002 0.00028 0.00011 0.00039 2.09572 A2 2.09536 -0.00010 0.00064 -0.00004 0.00060 2.09597 A3 2.09249 0.00008 -0.00092 -0.00007 -0.00099 2.09150 A4 2.10593 0.00006 -0.00108 -0.00023 -0.00142 2.10451 A5 2.08751 -0.00007 0.00078 0.00012 0.00095 2.08846 A6 2.08972 0.00001 0.00030 0.00011 0.00047 2.09019 A7 2.07829 -0.00012 0.00106 0.00012 0.00129 2.07958 A8 2.05717 0.00020 0.00214 0.00119 0.00373 2.06090 A9 2.14736 -0.00008 -0.00337 -0.00134 -0.00526 2.14210 A10 2.09234 0.00011 -0.00015 0.00012 -0.00004 2.09230 A11 2.11260 -0.00009 -0.00226 -0.00125 -0.00382 2.10878 A12 2.07810 -0.00002 0.00230 0.00110 0.00366 2.08176 A13 2.10458 -0.00005 -0.00057 -0.00022 -0.00086 2.10371 A14 2.08885 0.00009 -0.00037 0.00008 -0.00025 2.08859 A15 2.08976 -0.00004 0.00094 0.00014 0.00112 2.09087 A16 2.08974 -0.00002 0.00036 0.00009 0.00047 2.09021 A17 2.09499 0.00010 -0.00102 -0.00006 -0.00108 2.09391 A18 2.09845 -0.00009 0.00066 -0.00004 0.00061 2.09906 A19 1.92916 0.00025 0.00175 0.00093 0.00293 1.93208 A20 2.03386 -0.00024 -0.00358 -0.00085 -0.00519 2.02867 A21 1.89951 0.00029 -0.00442 -0.00032 -0.00457 1.89494 A22 1.86141 -0.00005 0.00298 0.00062 0.00385 1.86526 A23 1.84260 -0.00015 0.00208 -0.00084 0.00116 1.84376 A24 1.88752 -0.00010 0.00189 0.00044 0.00251 1.89003 A25 1.95994 -0.00022 0.00387 0.00078 0.00464 1.96458 A26 1.92200 0.00014 -0.00345 -0.00158 -0.00515 1.91686 A27 1.97001 0.00003 0.00028 -0.00005 0.00029 1.97030 A28 1.91512 -0.00010 0.00265 0.00022 0.00288 1.91801 A29 1.89358 0.00036 -0.00394 0.00048 -0.00347 1.89011 A30 1.79590 -0.00022 0.00034 0.00012 0.00053 1.79643 A31 1.77600 0.00023 0.00074 0.00028 0.00041 1.77641 A32 1.82198 -0.00038 -0.00103 -0.00099 -0.00199 1.81999 A33 1.88953 0.00033 -0.00412 0.00023 -0.00374 1.88579 A34 2.04627 0.00013 0.00117 0.00073 0.00174 2.04802 D1 0.00312 0.00001 -0.00085 -0.00021 -0.00106 0.00206 D2 3.13649 0.00002 -0.00135 0.00004 -0.00131 3.13518 D3 -3.13654 -0.00001 -0.00075 -0.00023 -0.00098 -3.13752 D4 -0.00316 0.00001 -0.00124 0.00002 -0.00123 -0.00439 D5 0.01033 -0.00002 0.00441 0.00062 0.00502 0.01536 D6 -3.13539 -0.00002 0.00395 0.00038 0.00433 -3.13107 D7 -3.13320 -0.00001 0.00431 0.00064 0.00495 -3.12825 D8 0.00426 -0.00001 0.00385 0.00040 0.00425 0.00851 D9 -0.01637 0.00003 -0.00551 -0.00058 -0.00609 -0.02246 D10 3.09723 0.00007 -0.01278 -0.00163 -0.01442 3.08281 D11 3.13345 0.00001 -0.00502 -0.00083 -0.00584 3.12761 D12 -0.03613 0.00005 -0.01229 -0.00188 -0.01417 -0.05031 D13 0.01623 -0.00005 0.00831 0.00096 0.00927 0.02550 D14 -3.10639 -0.00006 0.01638 0.00242 0.01877 -3.08762 D15 -3.09585 -0.00010 0.01589 0.00202 0.01785 -3.07800 D16 0.06473 -0.00011 0.02396 0.00348 0.02735 0.09207 D17 0.67799 -0.00001 -0.04441 -0.01532 -0.05968 0.61831 D18 2.80620 -0.00006 -0.04165 -0.01436 -0.05601 2.75019 D19 -1.33801 -0.00013 -0.04533 -0.01465 -0.06006 -1.39807 D20 -2.49278 0.00003 -0.05191 -0.01639 -0.06821 -2.56099 D21 -0.36458 -0.00002 -0.04915 -0.01543 -0.06454 -0.42912 D22 1.77440 -0.00009 -0.05284 -0.01571 -0.06859 1.70581 D23 -0.00300 0.00003 -0.00485 -0.00056 -0.00540 -0.00840 D24 3.13968 0.00002 -0.00425 -0.00023 -0.00446 3.13522 D25 3.11999 0.00004 -0.01280 -0.00201 -0.01483 3.10516 D26 -0.02051 0.00003 -0.01220 -0.00168 -0.01389 -0.03441 D27 -1.44600 0.00016 0.00082 0.00588 0.00670 -1.43930 D28 0.69381 -0.00001 0.00444 0.00556 0.00992 0.70373 D29 2.68989 -0.00017 0.00285 0.00468 0.00751 2.69741 D30 1.71442 0.00015 0.00884 0.00733 0.01618 1.73060 D31 -2.42896 -0.00003 0.01247 0.00702 0.01940 -2.40956 D32 -0.43287 -0.00019 0.01088 0.00614 0.01699 -0.41588 D33 -0.01040 0.00000 -0.00156 -0.00023 -0.00179 -0.01219 D34 3.13534 0.00000 -0.00110 0.00001 -0.00109 3.13424 D35 3.13010 0.00001 -0.00216 -0.00056 -0.00273 3.12737 D36 -0.00735 0.00001 -0.00170 -0.00033 -0.00203 -0.00938 D37 -0.02932 0.00007 0.04230 0.01610 0.05836 0.02904 D38 1.93544 0.00039 0.03775 0.01613 0.05380 1.98924 D39 2.13406 0.00019 0.04450 0.01723 0.06167 2.19573 D40 -2.18436 0.00050 0.03996 0.01726 0.05711 -2.12725 D41 -2.17453 -0.00006 0.04921 0.01678 0.06607 -2.10847 D42 -0.20977 0.00026 0.04466 0.01680 0.06151 -0.14826 D43 -1.15110 -0.00004 -0.00348 -0.00188 -0.00527 -1.15637 D44 1.01487 -0.00029 0.00088 -0.00182 -0.00094 1.01393 D45 3.02776 -0.00003 -0.00233 -0.00112 -0.00342 3.02433 D46 0.78321 -0.00018 -0.01865 -0.00838 -0.02722 0.75599 D47 -1.13027 0.00003 -0.01644 -0.00748 -0.02393 -1.15421 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.140266 0.001800 NO RMS Displacement 0.030207 0.001200 NO Predicted change in Energy=-2.528369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123058 -1.182697 -0.156873 2 6 0 -1.731903 -1.201569 -0.084102 3 6 0 -1.004463 -0.001651 0.044934 4 6 0 -1.698144 1.219501 0.072116 5 6 0 -3.100689 1.229100 0.002059 6 6 0 -3.812386 0.035825 -0.104497 7 1 0 0.879527 -0.930662 -0.405613 8 1 0 -3.677442 -2.115048 -0.252700 9 1 0 -1.203539 -2.152550 -0.119405 10 6 0 0.475053 -0.091169 0.194646 11 6 0 -0.956785 2.524838 0.138921 12 1 0 -3.635623 2.178088 0.029440 13 1 0 -4.899537 0.047897 -0.151597 14 1 0 -0.656028 2.790797 1.172287 15 16 0 1.425701 1.399175 -0.269590 16 8 0 0.195312 2.471503 -0.704200 17 8 0 2.008770 1.864323 0.993465 18 1 0 -1.535852 3.372786 -0.284882 19 1 0 0.710265 -0.339809 1.256080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393185 0.000000 3 C 2.433936 1.409122 0.000000 4 C 2.802388 2.426340 1.404687 0.000000 5 C 2.417132 2.790905 2.431203 1.404327 0.000000 6 C 1.400969 2.420737 2.812146 2.429465 1.393474 7 H 4.018219 2.645058 2.148365 3.390548 4.546745 8 H 1.088946 2.155920 3.420505 3.891317 3.403068 9 H 2.150947 1.088476 2.166335 3.413509 3.879367 10 C 3.776427 2.486231 1.489763 2.540798 3.816560 11 C 4.304190 3.812696 2.528685 1.502657 2.508783 12 H 3.404748 3.880608 3.416797 2.162067 1.089716 13 H 2.161081 3.405822 3.900344 3.416376 2.157476 14 H 4.862259 4.321459 3.031517 2.182969 3.128051 15 S 5.231633 4.094966 2.822576 3.147611 4.537723 16 O 4.966319 4.194060 2.849061 2.399031 3.592491 17 O 6.078097 4.955147 3.668942 3.873743 5.243374 18 H 4.825768 4.582954 3.431905 2.188703 2.669539 19 H 4.171482 2.915974 2.126386 3.103813 4.307832 6 7 8 9 10 6 C 0.000000 7 H 4.799877 0.000000 8 H 2.160192 4.710852 0.000000 9 H 3.405186 2.431890 2.477776 0.000000 10 C 4.299738 1.108449 4.641058 2.676861 0.000000 11 C 3.795905 3.950828 5.392948 4.691010 2.982744 12 H 2.153712 5.499107 4.302600 4.969065 4.698348 13 H 1.088238 5.866830 2.486377 4.301559 5.387527 14 H 4.379800 4.323998 5.935222 5.138571 3.246669 15 S 5.415121 2.396863 6.196138 4.421562 1.827669 16 O 4.727982 3.483106 6.019845 4.866275 2.730104 17 O 6.199579 3.323334 7.051336 5.262383 2.610431 18 H 4.043569 4.936425 5.890990 5.537792 4.033940 19 H 4.737789 1.771716 4.967884 2.973320 1.115252 11 12 13 14 15 11 C 0.000000 12 H 2.703404 0.000000 13 H 4.665290 2.483539 0.000000 14 H 1.108619 3.249538 5.223365 0.000000 15 S 2.666503 5.129632 6.469043 2.889501 0.000000 16 O 1.428645 3.911570 5.668926 2.085170 1.688973 17 O 3.156112 5.734715 7.234313 2.826921 1.466846 18 H 1.110830 2.436214 4.731493 1.798929 3.558956 19 H 3.497614 5.170222 5.796702 3.416793 2.421484 16 17 18 19 16 O 0.000000 17 O 2.557218 0.000000 18 H 1.996263 4.058815 0.000000 19 H 3.465740 2.571630 4.604668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027187 -0.883717 -0.067379 2 6 0 -1.761385 -1.465656 -0.074820 3 6 0 -0.605231 -0.668549 0.041594 4 6 0 -0.742521 0.726070 0.138196 5 6 0 -2.022368 1.304009 0.148771 6 6 0 -3.160498 0.505598 0.054054 7 1 0 0.719462 -2.257291 -0.538546 8 1 0 -3.915441 -1.507657 -0.154029 9 1 0 -1.665886 -2.546304 -0.163479 10 6 0 0.715888 -1.354203 0.104167 11 6 0 0.466432 1.616724 0.194274 12 1 0 -2.125011 2.385846 0.229850 13 1 0 -4.150360 0.957479 0.069553 14 1 0 0.892757 1.691420 1.214912 15 16 0 2.168409 -0.354797 -0.377234 16 8 0 1.461079 1.141399 -0.714446 17 8 0 2.943026 -0.222443 0.861349 18 1 0 0.263376 2.644550 -0.174896 19 1 0 0.874953 -1.724592 1.144022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3845021 0.6924808 0.5718917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4352775245 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001303 -0.000942 -0.000794 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783044418035E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468548 0.000340159 -0.000047612 2 6 0.000127459 0.000254388 0.000027570 3 6 0.001231414 -0.000592346 0.000141567 4 6 -0.000538447 0.000348395 -0.000115038 5 6 0.000426367 0.000477876 -0.000105639 6 6 -0.000026381 -0.000693859 0.000008128 7 1 0.000457445 0.000165236 0.000536569 8 1 0.000086302 -0.000134360 0.000041115 9 1 -0.000027935 -0.000068447 0.000055725 10 6 -0.002304807 -0.001728532 0.000591670 11 6 -0.001554416 0.000942124 0.000564515 12 1 -0.000087592 -0.000040462 -0.000042181 13 1 -0.000036762 0.000151568 -0.000043776 14 1 0.000405487 -0.000676806 0.000193384 15 16 -0.001932775 0.004010409 -0.001534154 16 8 0.002942937 -0.001816651 0.000220975 17 8 0.000612988 -0.000484596 0.000208127 18 1 0.000357252 -0.000520047 -0.000267422 19 1 0.000330013 0.000065949 -0.000433522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010409 RMS 0.000962196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976091 RMS 0.000428696 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -5.31D-05 DEPred=-2.53D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.0123D+00 6.7526D-01 Trust test= 2.10D+00 RLast= 2.25D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00571 0.01382 0.01862 0.01941 Eigenvalues --- 0.02024 0.02074 0.02136 0.02156 0.02199 Eigenvalues --- 0.02297 0.05385 0.06951 0.07268 0.08290 Eigenvalues --- 0.09815 0.11989 0.12188 0.12581 0.13250 Eigenvalues --- 0.15859 0.15981 0.16001 0.16018 0.16880 Eigenvalues --- 0.19680 0.21998 0.22126 0.22770 0.24425 Eigenvalues --- 0.24817 0.30038 0.33661 0.33686 0.33721 Eigenvalues --- 0.33795 0.36656 0.37323 0.38019 0.39082 Eigenvalues --- 0.39529 0.39888 0.40177 0.42037 0.44749 Eigenvalues --- 0.45905 0.46615 0.48457 0.55253 0.59715 Eigenvalues --- 0.91944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.22760358D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.98641 -6.07528 3.25100 0.21232 -0.37445 Iteration 1 RMS(Cart)= 0.05262187 RMS(Int)= 0.00173237 Iteration 2 RMS(Cart)= 0.00211602 RMS(Int)= 0.00023978 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00023978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00029 0.00001 0.00009 0.00014 2.63288 R2 2.64745 -0.00023 0.00070 0.00012 0.00092 2.64837 R3 2.05781 0.00007 -0.00006 0.00005 -0.00001 2.05780 R4 2.66285 -0.00006 -0.00060 -0.00004 -0.00070 2.66215 R5 2.05692 0.00004 -0.00026 -0.00003 -0.00029 2.05663 R6 2.65447 0.00047 -0.00032 0.00051 0.00007 2.65454 R7 2.81524 -0.00069 -0.00050 -0.00006 -0.00074 2.81450 R8 2.65379 -0.00017 0.00009 -0.00047 -0.00042 2.65338 R9 2.83961 -0.00009 0.00002 -0.00042 -0.00023 2.83938 R10 2.63329 0.00036 -0.00004 -0.00004 -0.00002 2.63326 R11 2.05927 0.00001 -0.00012 -0.00006 -0.00018 2.05908 R12 2.05647 0.00004 0.00000 0.00003 0.00003 2.05650 R13 2.09466 -0.00025 -0.00132 -0.00032 -0.00164 2.09303 R14 3.45379 0.00188 -0.00232 0.00088 -0.00163 3.45216 R15 2.10752 -0.00036 0.00140 0.00005 0.00145 2.10897 R16 2.09499 0.00013 -0.00130 -0.00038 -0.00169 2.09330 R17 2.69975 0.00088 0.00061 -0.00042 0.00037 2.70012 R18 2.09916 -0.00048 0.00026 0.00027 0.00054 2.09970 R19 3.19170 -0.00298 0.00229 -0.00013 0.00224 3.19393 R20 2.77194 0.00027 -0.00038 -0.00015 -0.00053 2.77141 A1 2.09572 0.00003 0.00060 0.00011 0.00073 2.09645 A2 2.09597 -0.00016 0.00018 0.00004 0.00021 2.09618 A3 2.09150 0.00013 -0.00079 -0.00015 -0.00094 2.09055 A4 2.10451 0.00011 -0.00171 -0.00042 -0.00227 2.10224 A5 2.08846 -0.00011 0.00102 0.00019 0.00129 2.08975 A6 2.09019 0.00000 0.00069 0.00021 0.00097 2.09116 A7 2.07958 -0.00023 0.00130 0.00018 0.00167 2.08124 A8 2.06090 0.00034 0.00636 0.00187 0.00883 2.06973 A9 2.14210 -0.00011 -0.00802 -0.00209 -0.01087 2.13123 A10 2.09230 0.00014 0.00030 0.00008 0.00041 2.09271 A11 2.10878 -0.00017 -0.00613 -0.00098 -0.00756 2.10122 A12 2.08176 0.00004 0.00549 0.00085 0.00676 2.08852 A13 2.10371 -0.00004 -0.00138 -0.00023 -0.00171 2.10200 A14 2.08859 0.00012 0.00026 0.00000 0.00030 2.08890 A15 2.09087 -0.00008 0.00112 0.00024 0.00141 2.09228 A16 2.09021 -0.00001 0.00058 0.00022 0.00084 2.09105 A17 2.09391 0.00016 -0.00082 -0.00018 -0.00102 2.09288 A18 2.09906 -0.00015 0.00023 -0.00004 0.00017 2.09923 A19 1.93208 0.00032 0.00567 0.00158 0.00763 1.93971 A20 2.02867 -0.00025 -0.00812 -0.00205 -0.01135 2.01731 A21 1.89494 0.00054 -0.00361 0.00014 -0.00317 1.89177 A22 1.86526 -0.00011 0.00502 0.00072 0.00619 1.87145 A23 1.84376 -0.00029 -0.00107 -0.00041 -0.00159 1.84217 A24 1.89003 -0.00024 0.00267 0.00013 0.00308 1.89311 A25 1.96458 -0.00038 0.00483 0.00091 0.00569 1.97027 A26 1.91686 0.00030 -0.00755 -0.00066 -0.00840 1.90845 A27 1.97030 -0.00003 0.00061 0.00006 0.00078 1.97108 A28 1.91801 -0.00016 0.00231 0.00059 0.00293 1.92093 A29 1.89011 0.00054 -0.00009 -0.00060 -0.00071 1.88940 A30 1.79643 -0.00027 -0.00043 -0.00040 -0.00074 1.79569 A31 1.77641 0.00029 -0.00005 0.00117 -0.00014 1.77627 A32 1.81999 -0.00048 -0.00443 -0.00097 -0.00527 1.81472 A33 1.88579 0.00050 -0.00093 0.00036 -0.00030 1.88549 A34 2.04802 0.00014 0.00382 0.00329 0.00665 2.05467 D1 0.00206 0.00002 -0.00159 0.00076 -0.00082 0.00123 D2 3.13518 0.00003 -0.00057 -0.00126 -0.00183 3.13336 D3 -3.13752 0.00001 -0.00211 0.00163 -0.00047 -3.13799 D4 -0.00439 0.00002 -0.00108 -0.00039 -0.00148 -0.00587 D5 0.01536 -0.00004 0.00527 0.00114 0.00642 0.02177 D6 -3.13107 -0.00004 0.00414 0.00148 0.00561 -3.12546 D7 -3.12825 -0.00003 0.00579 0.00027 0.00607 -3.12218 D8 0.00851 -0.00003 0.00466 0.00061 0.00526 0.01377 D9 -0.02246 0.00004 -0.00603 -0.00209 -0.00813 -0.03059 D10 3.08281 0.00013 -0.01528 -0.00311 -0.01840 3.06442 D11 3.12761 0.00004 -0.00706 -0.00007 -0.00713 3.12048 D12 -0.05031 0.00012 -0.01631 -0.00108 -0.01739 -0.06770 D13 0.02550 -0.00008 0.00996 0.00155 0.01152 0.03702 D14 -3.08762 -0.00011 0.02094 0.00348 0.02441 -3.06321 D15 -3.07800 -0.00018 0.01929 0.00253 0.02172 -3.05627 D16 0.09207 -0.00021 0.03027 0.00445 0.03461 0.12668 D17 0.61831 0.00006 -0.08103 -0.02148 -0.10238 0.51593 D18 2.75019 -0.00001 -0.07576 -0.02077 -0.09644 2.65374 D19 -1.39807 -0.00007 -0.08077 -0.02194 -0.10283 -1.50090 D20 -2.56099 0.00015 -0.09037 -0.02248 -0.11266 -2.67365 D21 -0.42912 0.00008 -0.08509 -0.02177 -0.10672 -0.53584 D22 1.70581 0.00001 -0.09011 -0.02294 -0.11311 1.59270 D23 -0.00840 0.00006 -0.00635 0.00033 -0.00601 -0.01441 D24 3.13522 0.00004 -0.00386 -0.00203 -0.00587 3.12935 D25 3.10516 0.00009 -0.01738 -0.00160 -0.01904 3.08613 D26 -0.03441 0.00007 -0.01490 -0.00395 -0.01889 -0.05330 D27 -1.43930 0.00028 0.01656 0.00465 0.02125 -1.41805 D28 0.70373 0.00003 0.01739 0.00557 0.02285 0.72658 D29 2.69741 -0.00013 0.01249 0.00470 0.01716 2.71457 D30 1.73060 0.00025 0.02758 0.00658 0.03420 1.76480 D31 -2.40956 0.00000 0.02841 0.00749 0.03580 -2.37376 D32 -0.41588 -0.00016 0.02351 0.00662 0.03011 -0.38577 D33 -0.01219 0.00000 -0.00130 -0.00168 -0.00299 -0.01518 D34 3.13424 0.00000 -0.00015 -0.00202 -0.00217 3.13207 D35 3.12737 0.00002 -0.00379 0.00068 -0.00313 3.12425 D36 -0.00938 0.00002 -0.00264 0.00034 -0.00231 -0.01169 D37 0.02904 0.00008 0.08158 0.02570 0.10726 0.13630 D38 1.98924 0.00056 0.07909 0.02619 0.10515 2.09439 D39 2.19573 0.00024 0.08737 0.02692 0.11425 2.30998 D40 -2.12725 0.00072 0.08488 0.02741 0.11214 -2.01511 D41 -2.10847 -0.00027 0.08992 0.02686 0.11694 -1.99152 D42 -0.14826 0.00021 0.08743 0.02735 0.11483 -0.03343 D43 -1.15637 -0.00002 -0.00596 0.00328 -0.00245 -1.15882 D44 1.01393 -0.00040 -0.00347 0.00439 0.00098 1.01491 D45 3.02433 0.00002 -0.00282 0.00375 0.00103 3.02536 D46 0.75599 -0.00032 -0.04126 -0.01764 -0.05915 0.69683 D47 -1.15421 -0.00008 -0.03604 -0.01718 -0.05318 -1.20739 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.247172 0.001800 NO RMS Displacement 0.052859 0.001200 NO Predicted change in Energy=-1.277084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122658 -1.183284 -0.191676 2 6 0 -1.732012 -1.202185 -0.108505 3 6 0 -1.010093 -0.003261 0.052710 4 6 0 -1.705483 1.216644 0.091596 5 6 0 -3.107469 1.225954 0.015026 6 6 0 -3.815152 0.032824 -0.116759 7 1 0 0.887028 -0.966757 -0.274815 8 1 0 -3.675232 -2.113743 -0.312903 9 1 0 -1.201056 -2.150820 -0.159676 10 6 0 0.465868 -0.079401 0.237005 11 6 0 -0.955922 2.516994 0.161316 12 1 0 -3.643906 2.173446 0.057062 13 1 0 -4.902205 0.042328 -0.166963 14 1 0 -0.625559 2.769336 1.188080 15 16 0 1.408832 1.375461 -0.338677 16 8 0 0.170309 2.461795 -0.716260 17 8 0 2.084981 1.859909 0.869195 18 1 0 -1.538923 3.374731 -0.237396 19 1 0 0.677829 -0.231294 1.322130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.432100 1.408750 0.000000 4 C 2.801479 2.427237 1.404723 0.000000 5 C 2.418136 2.793385 2.431332 1.404107 0.000000 6 C 1.401457 2.421733 2.810406 2.428075 1.393463 7 H 4.016389 2.634854 2.152828 3.409196 4.565961 8 H 1.088939 2.156112 3.419178 3.890374 3.403449 9 H 2.151675 1.088320 2.166469 3.414294 3.881692 10 C 3.778868 2.492127 1.489370 2.532911 3.810770 11 C 4.302489 3.808860 2.523175 1.502535 2.513433 12 H 3.406054 3.882993 3.416876 2.161977 1.089620 13 H 2.160908 3.406223 3.898573 3.415392 2.157583 14 H 4.874673 4.321846 3.020633 2.186175 3.149280 15 S 5.206073 4.069661 2.811629 3.147906 4.532597 16 O 4.940185 4.172882 2.839219 2.391992 3.578535 17 O 6.124212 4.990165 3.703718 3.922507 5.300287 18 H 4.825537 4.582800 3.431421 2.189364 2.672321 19 H 4.200190 2.965920 2.124266 3.048100 4.261523 6 7 8 9 10 6 C 0.000000 7 H 4.809849 0.000000 8 H 2.160046 4.704386 0.000000 9 H 3.406413 2.403197 2.479194 0.000000 10 C 4.297078 1.107582 4.646467 2.688265 0.000000 11 C 3.797845 3.965249 5.391035 4.685255 2.961162 12 H 2.154484 5.522715 4.303236 4.971294 4.690196 13 H 1.088252 5.877508 2.485035 4.302145 5.384628 14 H 4.400523 4.287934 5.949615 5.133769 3.195475 15 S 5.398327 2.400489 6.166273 4.390697 1.826804 16 O 4.705657 3.530373 5.990529 4.844239 2.730155 17 O 6.254751 3.276262 7.096993 5.286072 2.604249 18 H 4.045258 4.973445 5.890064 5.536416 4.021848 19 H 4.725150 1.770566 5.016581 3.067660 1.116018 11 12 13 14 15 11 C 0.000000 12 H 2.711854 0.000000 13 H 4.669571 2.484988 0.000000 14 H 1.107727 3.277911 5.249992 0.000000 15 S 2.673042 5.130648 6.452590 2.900452 0.000000 16 O 1.428840 3.902488 5.646764 2.086744 1.690157 17 O 3.190602 5.794653 7.293695 2.876765 1.466567 18 H 1.111114 2.441464 4.735138 1.797975 3.563228 19 H 3.401429 5.104955 5.781785 3.274229 2.423698 16 17 18 19 16 O 0.000000 17 O 2.557714 0.000000 18 H 1.996055 4.080675 0.000000 19 H 3.415457 2.560929 4.511045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019724 -0.894554 -0.100136 2 6 0 -1.751218 -1.470461 -0.080272 3 6 0 -0.604421 -0.666431 0.071289 4 6 0 -0.751029 0.727466 0.165121 5 6 0 -2.033540 1.298882 0.152177 6 6 0 -3.163989 0.493419 0.029479 7 1 0 0.735510 -2.295259 -0.360184 8 1 0 -3.902554 -1.521757 -0.214223 9 1 0 -1.646889 -2.549733 -0.173702 10 6 0 0.722670 -1.332476 0.187194 11 6 0 0.458633 1.616635 0.226009 12 1 0 -2.143652 2.379623 0.236709 13 1 0 -4.157179 0.938240 0.028642 14 1 0 0.896796 1.679039 1.241478 15 16 0 2.149588 -0.355940 -0.402295 16 8 0 1.438144 1.147513 -0.702467 17 8 0 3.003451 -0.225562 0.782922 18 1 0 0.255081 2.649540 -0.129305 19 1 0 0.892423 -1.595143 1.258495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4015113 0.6912844 0.5709221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4179368468 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001053 -0.001608 -0.001685 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261925349E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.000686689 0.000583509 -0.000082172 2 6 0.000216461 0.000484882 0.000186580 3 6 0.001578404 -0.001201760 0.000352310 4 6 -0.001016212 0.000622358 -0.000306189 5 6 0.000685264 0.000548792 -0.000135526 6 6 0.000029823 -0.001056694 -0.000006534 7 1 0.000544707 0.000227331 0.000465195 8 1 0.000108508 -0.000166842 0.000072280 9 1 -0.000031553 -0.000079063 0.000086433 10 6 -0.003308733 -0.002108268 0.001143315 11 6 -0.001712269 0.001064624 0.000502240 12 1 -0.000112094 -0.000051388 -0.000106709 13 1 -0.000043629 0.000190683 -0.000086366 14 1 0.000492211 -0.000826493 0.000219384 15 16 -0.002003629 0.004831465 -0.001879059 16 8 0.003536901 -0.001880061 0.000116992 17 8 0.000827615 -0.000435099 0.000259029 18 1 0.000306679 -0.000611409 -0.000151153 19 1 0.000588234 -0.000136568 -0.000650049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831465 RMS 0.001188164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356863 RMS 0.000538806 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -1.22D-04 DEPred=-1.28D-05 R= 9.53D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 3.0123D+00 1.1930D+00 Trust test= 9.53D+00 RLast= 3.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00028 0.00578 0.01527 0.01875 0.01944 Eigenvalues --- 0.02024 0.02078 0.02138 0.02157 0.02200 Eigenvalues --- 0.02297 0.05414 0.06891 0.07363 0.07899 Eigenvalues --- 0.09386 0.11567 0.12140 0.12478 0.13061 Eigenvalues --- 0.14560 0.15965 0.16001 0.16014 0.16053 Eigenvalues --- 0.18868 0.21997 0.22134 0.22783 0.23904 Eigenvalues --- 0.24747 0.30127 0.33661 0.33686 0.33721 Eigenvalues --- 0.33777 0.35530 0.37332 0.37797 0.38362 Eigenvalues --- 0.39073 0.39801 0.40181 0.41488 0.43171 Eigenvalues --- 0.45478 0.46455 0.48372 0.48704 0.57079 Eigenvalues --- 0.60500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.85381560D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.86340 0.00000 -4.92800 0.00000 3.06460 Iteration 1 RMS(Cart)= 0.10830227 RMS(Int)= 0.03454200 Iteration 2 RMS(Cart)= 0.04373234 RMS(Int)= 0.00288715 Iteration 3 RMS(Cart)= 0.00150340 RMS(Int)= 0.00259482 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00259482 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00259482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00037 0.00164 0.00111 0.00317 2.63605 R2 2.64837 -0.00048 0.00014 -0.00082 0.00039 2.64875 R3 2.05780 0.00008 0.00033 0.00002 0.00035 2.05815 R4 2.66215 -0.00026 -0.00162 -0.00281 -0.00507 2.65708 R5 2.05663 0.00005 -0.00010 -0.00029 -0.00039 2.05623 R6 2.65454 0.00078 0.00168 0.00269 0.00312 2.65766 R7 2.81450 -0.00089 -0.00521 -0.00241 -0.00929 2.80521 R8 2.65338 -0.00033 -0.00181 -0.00200 -0.00422 2.64915 R9 2.83938 0.00003 -0.00066 0.00066 0.00171 2.84109 R10 2.63326 0.00049 0.00183 0.00111 0.00358 2.63685 R11 2.05908 0.00001 -0.00044 -0.00005 -0.00049 2.05859 R12 2.05650 0.00005 0.00017 0.00007 0.00024 2.05674 R13 2.09303 -0.00019 -0.00468 -0.00013 -0.00481 2.08822 R14 3.45216 0.00274 0.00496 -0.00002 0.00281 3.45497 R15 2.10897 -0.00050 0.00035 0.00119 0.00154 2.11051 R16 2.09330 0.00016 -0.00190 -0.00208 -0.00398 2.08932 R17 2.70012 0.00114 0.00769 -0.00092 0.00888 2.70900 R18 2.09970 -0.00058 -0.00275 0.00027 -0.00247 2.09723 R19 3.19393 -0.00336 -0.01477 0.00929 -0.00485 3.18908 R20 2.77141 0.00045 -0.00053 -0.00113 -0.00166 2.76975 A1 2.09645 0.00005 0.00116 0.00095 0.00232 2.09877 A2 2.09618 -0.00021 -0.00197 -0.00030 -0.00237 2.09381 A3 2.09055 0.00016 0.00081 -0.00066 0.00005 2.09060 A4 2.10224 0.00017 -0.00237 -0.00229 -0.00620 2.09604 A5 2.08975 -0.00014 0.00075 0.00122 0.00274 2.09249 A6 2.09116 -0.00003 0.00161 0.00108 0.00346 2.09461 A7 2.08124 -0.00030 0.00047 0.00185 0.00408 2.08532 A8 2.06973 0.00043 0.01625 0.01271 0.03513 2.10486 A9 2.13123 -0.00012 -0.01736 -0.01460 -0.03969 2.09154 A10 2.09271 0.00011 0.00226 0.00013 0.00277 2.09548 A11 2.10122 -0.00025 -0.01233 -0.01020 -0.02751 2.07371 A12 2.08852 0.00014 0.00932 0.00980 0.02374 2.11226 A13 2.10200 -0.00002 -0.00317 -0.00176 -0.00601 2.09599 A14 2.08890 0.00015 0.00223 0.00103 0.00381 2.09271 A15 2.09228 -0.00012 0.00094 0.00072 0.00220 2.09448 A16 2.09105 -0.00001 0.00099 0.00108 0.00248 2.09354 A17 2.09288 0.00019 0.00092 -0.00069 0.00002 2.09291 A18 2.09923 -0.00018 -0.00192 -0.00039 -0.00252 2.09671 A19 1.93971 0.00030 0.01845 0.00759 0.03012 1.96983 A20 2.01731 -0.00024 -0.02168 -0.01216 -0.04562 1.97170 A21 1.89177 0.00080 0.00357 0.00313 0.00923 1.90100 A22 1.87145 -0.00013 0.00875 0.00432 0.01835 1.88980 A23 1.84217 -0.00039 -0.00862 -0.00660 -0.01649 1.82568 A24 1.89311 -0.00038 -0.00015 0.00398 0.00606 1.89917 A25 1.97027 -0.00053 0.00248 0.00332 0.00496 1.97523 A26 1.90845 0.00047 -0.01423 -0.00521 -0.02154 1.88692 A27 1.97108 -0.00008 0.00323 0.00038 0.00508 1.97616 A28 1.92093 -0.00019 -0.00068 0.00238 0.00197 1.92290 A29 1.88940 0.00061 0.01675 -0.00269 0.01380 1.90320 A30 1.79569 -0.00026 -0.00824 0.00176 -0.00543 1.79025 A31 1.77627 0.00028 -0.00147 0.00188 -0.01380 1.76246 A32 1.81472 -0.00045 -0.01488 -0.00339 -0.01622 1.79850 A33 1.88549 0.00057 0.01488 0.00025 0.01818 1.90367 A34 2.05467 0.00017 0.01714 0.00909 0.02029 2.07496 D1 0.00123 0.00003 -0.00086 -0.00003 -0.00071 0.00052 D2 3.13336 0.00005 -0.00258 0.00177 -0.00076 3.13260 D3 -3.13799 0.00001 -0.00019 -0.00084 -0.00091 -3.13890 D4 -0.00587 0.00003 -0.00191 0.00096 -0.00095 -0.00682 D5 0.02177 -0.00007 0.00720 0.00063 0.00792 0.02969 D6 -3.12546 -0.00008 0.00588 0.00001 0.00580 -3.11966 D7 -3.12218 -0.00005 0.00653 0.00144 0.00812 -3.11407 D8 0.01377 -0.00006 0.00521 0.00082 0.00599 0.01977 D9 -0.03059 0.00007 -0.00898 -0.00072 -0.01001 -0.04060 D10 3.06442 0.00021 -0.01993 -0.00184 -0.02166 3.04275 D11 3.12048 0.00005 -0.00726 -0.00252 -0.00996 3.11052 D12 -0.06770 0.00019 -0.01821 -0.00364 -0.02161 -0.08931 D13 0.03702 -0.00012 0.01257 0.00091 0.01377 0.05079 D14 -3.06321 -0.00017 0.02650 0.00832 0.03514 -3.02807 D15 -3.05627 -0.00028 0.02283 0.00130 0.02326 -3.03302 D16 0.12668 -0.00033 0.03676 0.00871 0.04463 0.17131 D17 0.51593 0.00018 -0.15014 -0.11514 -0.26372 0.25221 D18 2.65374 0.00007 -0.13978 -0.11243 -0.25030 2.40345 D19 -1.50090 0.00002 -0.15200 -0.11321 -0.26637 -1.76728 D20 -2.67365 0.00032 -0.16072 -0.11581 -0.27418 -2.94783 D21 -0.53584 0.00021 -0.15035 -0.11309 -0.26075 -0.79659 D22 1.59270 0.00016 -0.16257 -0.11388 -0.27683 1.31587 D23 -0.01441 0.00007 -0.00627 -0.00027 -0.00652 -0.02093 D24 3.12935 0.00008 -0.00680 0.00164 -0.00501 3.12434 D25 3.08613 0.00011 -0.02078 -0.00810 -0.02961 3.05652 D26 -0.05330 0.00012 -0.02131 -0.00619 -0.02809 -0.08139 D27 -1.41805 0.00037 0.04596 0.04732 0.09357 -1.32448 D28 0.72658 0.00010 0.03639 0.04888 0.08389 0.81047 D29 2.71457 0.00003 0.01929 0.04803 0.06691 2.78148 D30 1.76480 0.00032 0.06015 0.05495 0.11567 1.88047 D31 -2.37376 0.00006 0.05058 0.05650 0.10599 -2.26777 D32 -0.38577 -0.00002 0.03348 0.05565 0.08901 -0.29676 D33 -0.01518 0.00002 -0.00360 -0.00045 -0.00423 -0.01941 D34 3.13207 0.00003 -0.00228 0.00017 -0.00211 3.12996 D35 3.12425 0.00001 -0.00307 -0.00237 -0.00575 3.11849 D36 -0.01169 0.00002 -0.00175 -0.00175 -0.00363 -0.01532 D37 0.13630 0.00013 0.16251 0.14132 0.30283 0.43913 D38 2.09439 0.00070 0.17321 0.14115 0.31252 2.40691 D39 2.30998 0.00026 0.17846 0.14614 0.32409 2.63407 D40 -2.01511 0.00083 0.18916 0.14597 0.33378 -1.68133 D41 -1.99152 -0.00045 0.17305 0.14257 0.31715 -1.67437 D42 -0.03343 0.00013 0.18376 0.14240 0.32684 0.29341 D43 -1.15882 0.00003 0.00350 0.01036 0.01690 -1.14191 D44 1.01491 -0.00044 -0.00363 0.01259 0.00987 1.02478 D45 3.02536 0.00005 0.01107 0.01142 0.02375 3.04911 D46 0.69683 -0.00049 -0.09796 -0.09800 -0.19775 0.49908 D47 -1.20739 -0.00030 -0.08598 -0.09513 -0.17994 -1.38733 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.730612 0.001800 NO RMS Displacement 0.147024 0.001200 NO Predicted change in Energy=-5.084255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118416 -1.184600 -0.274593 2 6 0 -1.729265 -1.202788 -0.148979 3 6 0 -1.026862 -0.007554 0.085685 4 6 0 -1.730443 1.208815 0.143203 5 6 0 -3.127566 1.218058 0.028290 6 6 0 -3.821272 0.023446 -0.168435 7 1 0 0.903620 -0.993757 0.082347 8 1 0 -3.660629 -2.112000 -0.453835 9 1 0 -1.190295 -2.145055 -0.224033 10 6 0 0.434533 -0.028442 0.345463 11 6 0 -0.952968 2.491461 0.246541 12 1 0 -3.671286 2.160048 0.089347 13 1 0 -4.906807 0.028544 -0.246900 14 1 0 -0.543598 2.671815 1.257624 15 16 0 1.333512 1.302776 -0.527658 16 8 0 0.108421 2.448033 -0.716064 17 8 0 2.282806 1.778715 0.482571 18 1 0 -1.533050 3.381848 -0.073432 19 1 0 0.608745 0.079315 1.443350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394938 0.000000 3 C 2.426899 1.406066 0.000000 4 C 2.798117 2.429238 1.406374 0.000000 5 C 2.421692 2.801279 2.432771 1.401871 0.000000 6 C 1.401661 2.424979 2.806112 2.423589 1.395359 7 H 4.042351 2.651281 2.167803 3.434140 4.598425 8 H 1.089124 2.156333 3.414162 3.887143 3.406741 9 H 2.154688 1.088112 2.165997 3.416879 3.889372 10 C 3.787430 2.511092 1.484452 2.501766 3.787204 11 C 4.298159 3.795596 2.505277 1.503438 2.529439 12 H 3.409515 3.890619 3.419283 2.162087 1.089360 13 H 2.161210 3.409185 3.894341 3.410940 2.157863 14 H 4.883576 4.289159 2.964119 2.188813 3.209604 15 S 5.105952 3.975154 2.768487 3.137945 4.496384 16 O 4.878873 4.126399 2.821627 2.378113 3.540976 17 O 6.207071 5.038346 3.781822 4.067692 5.458281 18 H 4.838005 4.589454 3.430684 2.192707 2.689760 19 H 4.294245 3.105735 2.127442 2.904815 4.154414 6 7 8 9 10 6 C 0.000000 7 H 4.839649 0.000000 8 H 2.160414 4.729728 0.000000 9 H 3.409916 2.409115 2.481220 0.000000 10 C 4.287034 1.105037 4.663737 2.728451 0.000000 11 C 3.806635 3.952293 5.386446 4.666373 2.878342 12 H 2.157317 5.556645 4.306455 4.978698 4.659704 13 H 1.088379 5.908855 2.485500 4.305521 5.374389 14 H 4.448668 4.112437 5.960693 5.080921 3.013331 15 S 5.323300 2.414742 6.050420 4.283611 1.828290 16 O 4.649839 3.621564 5.921858 4.798459 2.714059 17 O 6.384712 3.122328 7.165119 5.287503 2.588576 18 H 4.064953 5.010743 5.903698 5.539568 3.959411 19 H 4.714448 1.758057 5.160303 3.311273 1.116833 11 12 13 14 15 11 C 0.000000 12 H 2.742954 0.000000 13 H 4.684259 2.486540 0.000000 14 H 1.105622 3.377752 5.318652 0.000000 15 S 2.690789 5.115038 6.375270 2.930025 0.000000 16 O 1.433541 3.875281 5.588072 2.090611 1.687590 17 O 3.321739 5.979235 7.435439 3.063804 1.465688 18 H 1.109805 2.468065 4.759934 1.804127 3.570160 19 H 3.112836 4.947873 5.768955 2.843140 2.430436 16 17 18 19 16 O 0.000000 17 O 2.571510 0.000000 18 H 1.994847 4.176115 0.000000 19 H 3.244105 2.571679 4.218369 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 -2.982162 -0.938332 -0.184117 2 6 0 -1.705598 -1.489474 -0.072408 3 6 0 -0.596556 -0.657595 0.162163 4 6 0 -0.778847 0.735080 0.233681 5 6 0 -2.066130 1.280925 0.132700 6 6 0 -3.166640 0.445935 -0.064017 7 1 0 0.807330 -2.309163 0.133968 8 1 0 -3.840086 -1.584897 -0.363315 9 1 0 -1.570196 -2.565711 -0.158245 10 6 0 0.746610 -1.240186 0.407294 11 6 0 0.432157 1.620057 0.336694 12 1 0 -2.206122 2.358858 0.204587 13 1 0 -4.167557 0.868023 -0.131669 14 1 0 0.886416 1.620219 1.344686 15 16 0 2.081662 -0.348073 -0.467015 16 8 0 1.388825 1.181360 -0.636637 17 8 0 3.147928 -0.282213 0.536469 18 1 0 0.236130 2.667781 0.027638 19 1 0 0.956470 -1.217590 1.504000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4301413 0.6916463 0.5717537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5065042998 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001245 -0.003641 -0.005445 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785552502489E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707693 0.001038483 -0.000146841 2 6 0.000201745 0.000585992 0.000399952 3 6 0.000431150 -0.002444648 0.001366176 4 6 -0.001707753 0.001874765 -0.000559578 5 6 0.000807980 0.000095227 -0.000315156 6 6 0.000495719 -0.001153240 -0.000021839 7 1 0.000029730 0.000003629 -0.000470445 8 1 0.000048358 -0.000062628 0.000140859 9 1 -0.000029778 -0.000003346 0.000194786 10 6 -0.002426181 -0.003047440 0.002224777 11 6 -0.001018471 0.000079601 -0.001393795 12 1 -0.000042562 -0.000082716 -0.000155619 13 1 0.000013461 0.000093667 -0.000113131 14 1 0.000222490 -0.000263125 0.000084175 15 16 -0.000227223 0.004083360 -0.001272999 16 8 0.002498903 -0.000378459 0.000807127 17 8 0.000794098 0.000427351 -0.000360342 18 1 -0.000087837 -0.000313611 0.000522982 19 1 0.000703865 -0.000532861 -0.000931090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083360 RMS 0.001117532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004235232 RMS 0.000619616 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.29D-04 DEPred=-5.08D-05 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 3.0123D+00 3.2572D+00 Trust test= 2.54D+00 RLast= 1.09D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00098 0.00599 0.01443 0.01895 0.01967 Eigenvalues --- 0.02024 0.02115 0.02144 0.02157 0.02201 Eigenvalues --- 0.02301 0.05597 0.06591 0.07244 0.07802 Eigenvalues --- 0.08902 0.10475 0.11998 0.12075 0.12684 Eigenvalues --- 0.14042 0.15913 0.16000 0.16000 0.16026 Eigenvalues --- 0.18353 0.21966 0.22009 0.22718 0.23158 Eigenvalues --- 0.24669 0.30466 0.33619 0.33662 0.33687 Eigenvalues --- 0.33721 0.34153 0.37098 0.37363 0.38291 Eigenvalues --- 0.39074 0.39694 0.40175 0.40414 0.42458 Eigenvalues --- 0.45067 0.46165 0.46882 0.48472 0.56140 Eigenvalues --- 0.60178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.64693739D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30040 2.26916 -7.72594 7.79768 -1.64129 Iteration 1 RMS(Cart)= 0.11420458 RMS(Int)= 0.05079450 Iteration 2 RMS(Cart)= 0.06330643 RMS(Int)= 0.00405540 Iteration 3 RMS(Cart)= 0.00348038 RMS(Int)= 0.00271068 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00271067 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00271067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63605 0.00014 -0.00037 -0.00033 -0.00112 2.63493 R2 2.64875 -0.00104 -0.00342 -0.00028 -0.00485 2.64391 R3 2.05815 0.00001 0.00011 -0.00009 0.00001 2.05816 R4 2.65708 -0.00067 0.00298 -0.00042 0.00328 2.66036 R5 2.05623 -0.00003 0.00104 -0.00017 0.00087 2.05710 R6 2.65766 0.00186 0.00140 -0.00011 0.00278 2.66044 R7 2.80521 0.00019 0.00278 0.00050 0.00563 2.81084 R8 2.64915 -0.00070 0.00051 0.00113 0.00205 2.65120 R9 2.84109 0.00013 -0.00011 -0.00061 -0.00276 2.83832 R10 2.63685 0.00016 -0.00012 -0.00031 -0.00116 2.63568 R11 2.05859 -0.00006 0.00052 0.00006 0.00057 2.05917 R12 2.05674 0.00000 -0.00011 0.00000 -0.00011 2.05663 R13 2.08822 0.00012 0.00540 -0.00075 0.00465 2.09287 R14 3.45497 0.00424 0.01050 0.00137 0.01401 3.46898 R15 2.11051 -0.00086 -0.00431 -0.00116 -0.00546 2.10505 R16 2.08932 0.00012 0.00453 0.00029 0.00482 2.09414 R17 2.70900 0.00043 -0.00153 -0.00121 -0.00487 2.70413 R18 2.09723 -0.00036 -0.00242 0.00082 -0.00160 2.09563 R19 3.18908 -0.00168 -0.01298 -0.00305 -0.01710 3.17199 R20 2.76975 0.00040 0.00148 -0.00066 0.00082 2.77057 A1 2.09877 0.00017 -0.00256 0.00014 -0.00254 2.09623 A2 2.09381 -0.00016 -0.00065 0.00018 -0.00042 2.09339 A3 2.09060 -0.00001 0.00321 -0.00031 0.00296 2.09356 A4 2.09604 0.00010 0.00799 0.00001 0.00979 2.10584 A5 2.09249 -0.00005 -0.00463 0.00025 -0.00528 2.08722 A6 2.09461 -0.00006 -0.00337 -0.00023 -0.00450 2.09012 A7 2.08532 -0.00029 -0.00657 0.00036 -0.00824 2.07708 A8 2.10486 0.00023 -0.03091 -0.00063 -0.03865 2.06621 A9 2.09154 0.00008 0.03851 0.00036 0.04814 2.13968 A10 2.09548 -0.00024 -0.00141 -0.00062 -0.00204 2.09343 A11 2.07371 -0.00003 0.02771 0.00153 0.03435 2.10806 A12 2.11226 0.00026 -0.02516 -0.00096 -0.03074 2.08152 A13 2.09599 0.00006 0.00619 0.00003 0.00736 2.10335 A14 2.09271 0.00007 -0.00131 0.00012 -0.00176 2.09095 A15 2.09448 -0.00013 -0.00487 -0.00017 -0.00560 2.08888 A16 2.09354 0.00019 -0.00281 0.00002 -0.00323 2.09031 A17 2.09291 -0.00002 0.00354 -0.00034 0.00342 2.09633 A18 2.09671 -0.00018 -0.00071 0.00031 -0.00017 2.09654 A19 1.96983 -0.00005 -0.02582 0.00040 -0.03000 1.93983 A20 1.97170 -0.00047 0.04216 -0.00256 0.05348 2.02518 A21 1.90100 0.00085 0.01070 -0.00091 0.00654 1.90754 A22 1.88980 0.00044 -0.02315 0.00172 -0.02637 1.86342 A23 1.82568 -0.00020 0.00445 0.00243 0.00829 1.83397 A24 1.89917 -0.00059 -0.01170 -0.00075 -0.01570 1.88347 A25 1.97523 -0.00045 -0.01761 0.00027 -0.01696 1.95827 A26 1.88692 0.00060 0.02917 0.00238 0.03352 1.92043 A27 1.97616 -0.00008 -0.00424 0.00050 -0.00494 1.97122 A28 1.92290 -0.00024 -0.01067 -0.00052 -0.01149 1.91141 A29 1.90320 0.00010 0.00364 -0.00167 0.00216 1.90537 A30 1.79025 0.00013 0.00127 -0.00105 -0.00083 1.78942 A31 1.76246 0.00010 0.00761 0.00107 0.02218 1.78465 A32 1.79850 0.00079 0.01494 0.00135 0.01493 1.81343 A33 1.90367 0.00016 0.00311 0.00111 0.00116 1.90483 A34 2.07496 0.00074 -0.01431 0.00562 -0.00422 2.07074 D1 0.00052 0.00007 0.00489 -0.00217 0.00268 0.00321 D2 3.13260 0.00006 0.00388 0.00185 0.00577 3.13837 D3 -3.13890 0.00006 0.00554 -0.00356 0.00195 -3.13695 D4 -0.00682 0.00005 0.00453 0.00046 0.00504 -0.00178 D5 0.02969 -0.00006 -0.02093 0.00060 -0.02037 0.00933 D6 -3.11966 -0.00010 -0.01696 -0.00040 -0.01733 -3.13698 D7 -3.11407 -0.00005 -0.02159 0.00199 -0.01964 -3.13371 D8 0.01977 -0.00009 -0.01762 0.00098 -0.01660 0.00317 D9 -0.04060 0.00001 0.02492 0.00059 0.02555 -0.01505 D10 3.04275 0.00043 0.05941 0.00248 0.06207 3.10482 D11 3.11052 0.00002 0.02593 -0.00344 0.02247 3.13299 D12 -0.08931 0.00044 0.06042 -0.00154 0.05898 -0.03033 D13 0.05079 -0.00009 -0.03877 0.00252 -0.03633 0.01445 D14 -3.02807 -0.00007 -0.08206 0.00335 -0.07851 -3.10658 D15 -3.03302 -0.00051 -0.07300 0.00068 -0.07143 -3.10445 D16 0.17131 -0.00049 -0.11630 0.00151 -0.11361 0.05771 D17 0.25221 0.00046 0.33532 -0.00578 0.32822 0.58043 D18 2.40345 0.00065 0.31573 -0.00516 0.31008 2.71353 D19 -1.76728 0.00019 0.33845 -0.00843 0.33140 -1.43588 D20 -2.94783 0.00087 0.36989 -0.00387 0.36411 -2.58372 D21 -0.79659 0.00105 0.35030 -0.00326 0.34597 -0.45062 D22 1.31587 0.00060 0.37302 -0.00653 0.36729 1.68316 D23 -0.02093 0.00008 0.02300 -0.00409 0.01879 -0.00214 D24 3.12434 0.00012 0.01653 0.00131 0.01764 -3.14120 D25 3.05652 0.00004 0.06702 -0.00485 0.06268 3.11920 D26 -0.08139 0.00009 0.06054 0.00055 0.06153 -0.01986 D27 -1.32448 0.00014 -0.07071 -0.00686 -0.07782 -1.40230 D28 0.81047 -0.00002 -0.07561 -0.00565 -0.08000 0.73047 D29 2.78148 0.00045 -0.05835 -0.00522 -0.06321 2.71827 D30 1.88047 0.00019 -0.11434 -0.00604 -0.12076 1.75971 D31 -2.26777 0.00002 -0.11925 -0.00483 -0.12294 -2.39070 D32 -0.29676 0.00049 -0.10199 -0.00439 -0.10614 -0.40290 D33 -0.01941 0.00000 0.00695 0.00254 0.00956 -0.00985 D34 3.12996 0.00004 0.00296 0.00355 0.00650 3.13646 D35 3.11849 -0.00004 0.01343 -0.00287 0.01072 3.12921 D36 -0.01532 0.00000 0.00944 -0.00186 0.00766 -0.00766 D37 0.43913 -0.00017 -0.34916 0.00864 -0.34008 0.09905 D38 2.40691 0.00028 -0.33832 0.01060 -0.32623 2.08068 D39 2.63407 -0.00023 -0.37152 0.00864 -0.36205 2.27202 D40 -1.68133 0.00021 -0.36068 0.01061 -0.34820 -2.02953 D41 -1.67437 -0.00053 -0.38331 0.01199 -0.37302 -2.04739 D42 0.29341 -0.00008 -0.37246 0.01396 -0.35917 -0.06576 D43 -1.14191 0.00036 0.01053 0.01255 0.02087 -1.12104 D44 1.02478 0.00005 0.00080 0.01414 0.01446 1.03924 D45 3.04911 0.00012 0.00109 0.01145 0.01165 3.06076 D46 0.49908 -0.00050 0.18993 -0.01302 0.17997 0.67905 D47 -1.38733 -0.00146 0.16902 -0.01532 0.15333 -1.23400 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.855662 0.001800 NO RMS Displacement 0.173800 0.001200 NO Predicted change in Energy=-1.551268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126295 -1.183879 -0.162586 2 6 0 -1.735073 -1.201584 -0.070974 3 6 0 -1.009054 -0.002612 0.060452 4 6 0 -1.707323 1.219709 0.079842 5 6 0 -3.107143 1.228120 -0.013502 6 6 0 -3.816412 0.032688 -0.128339 7 1 0 0.879546 -0.937995 -0.370449 8 1 0 -3.676643 -2.118711 -0.259602 9 1 0 -1.206858 -2.153098 -0.095463 10 6 0 0.469448 -0.083118 0.201874 11 6 0 -0.969895 2.524852 0.173290 12 1 0 -3.645231 2.175541 0.001369 13 1 0 -4.902572 0.046334 -0.195515 14 1 0 -0.664160 2.759595 1.212266 15 16 0 1.410895 1.403889 -0.319953 16 8 0 0.185679 2.496441 -0.670211 17 8 0 2.100762 1.830566 0.901336 18 1 0 -1.546984 3.377842 -0.238009 19 1 0 0.726490 -0.295903 1.264663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394347 0.000000 3 C 2.434717 1.407804 0.000000 4 C 2.801694 2.426144 1.407844 0.000000 5 C 2.416678 2.790939 2.433546 1.402954 0.000000 6 C 1.399097 2.420473 2.813920 2.429118 1.394743 7 H 4.018760 2.644882 2.151146 3.398579 4.551171 8 H 1.089131 2.155550 3.419992 3.890822 3.403847 9 H 2.151308 1.088572 2.165185 3.414238 3.879489 10 C 3.778078 2.487032 1.487431 2.539799 3.815460 11 C 4.303204 3.812019 2.530285 1.501976 2.506837 12 H 3.403217 3.880581 3.420127 2.162236 1.089664 13 H 2.160942 3.406737 3.902230 3.415004 2.157154 14 H 4.848021 4.299360 3.012543 2.177572 3.133063 15 S 5.225649 4.092383 2.824732 3.149134 4.531829 16 O 4.977108 4.209960 2.864702 2.403347 3.589230 17 O 6.127065 4.985273 3.706559 3.943286 5.321854 18 H 4.827961 4.586330 3.435974 2.187298 2.665671 19 H 4.203509 2.943379 2.132664 3.102309 4.318922 6 7 8 9 10 6 C 0.000000 7 H 4.801340 0.000000 8 H 2.159927 4.707997 0.000000 9 H 3.404191 2.430057 2.475472 0.000000 10 C 4.300122 1.107497 4.641839 2.680155 0.000000 11 C 3.795329 3.963256 5.392269 4.691652 2.978932 12 H 2.153589 5.505086 4.302290 4.969120 4.698120 13 H 1.088321 5.867913 2.488861 4.301838 5.388254 14 H 4.378348 4.308154 5.919402 5.112653 3.222883 15 S 5.407555 2.401938 6.188328 4.422125 1.835706 16 O 4.730796 3.516626 6.032061 4.887505 2.737733 17 O 6.269413 3.282337 7.093868 5.272906 2.610099 18 H 4.043808 4.952983 5.894744 5.543221 4.029607 19 H 4.763023 1.763321 5.003358 3.006152 1.113943 11 12 13 14 15 11 C 0.000000 12 H 2.703516 0.000000 13 H 4.663156 2.480563 0.000000 14 H 1.108174 3.270195 5.225683 0.000000 15 S 2.677314 5.124755 6.458971 2.914016 0.000000 16 O 1.430962 3.902546 5.667332 2.082114 1.678543 17 O 3.231256 5.826266 7.309805 2.933354 1.466123 18 H 1.108959 2.430117 4.728713 1.806905 3.557001 19 H 3.467777 5.178407 5.825426 3.357487 2.422542 16 17 18 19 16 O 0.000000 17 O 2.565286 0.000000 18 H 1.991428 4.122889 0.000000 19 H 3.439970 2.557830 4.574178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027490 -0.896003 -0.079187 2 6 0 -1.758064 -1.472518 -0.059464 3 6 0 -0.607528 -0.670941 0.065650 4 6 0 -0.755161 0.726445 0.152490 5 6 0 -2.036251 1.297966 0.131237 6 6 0 -3.169430 0.492198 0.021919 7 1 0 0.729599 -2.263324 -0.485566 8 1 0 -3.909966 -1.527517 -0.172096 9 1 0 -1.657531 -2.553757 -0.135657 10 6 0 0.718383 -1.342056 0.129000 11 6 0 0.447048 1.622345 0.241858 12 1 0 -2.147814 2.379832 0.198228 13 1 0 -4.160414 0.941943 0.010856 14 1 0 0.859036 1.668982 1.269545 15 16 0 2.157831 -0.333968 -0.401627 16 8 0 1.462358 1.171677 -0.660193 17 8 0 3.005070 -0.273276 0.793370 18 1 0 0.246316 2.652232 -0.117068 19 1 0 0.907026 -1.686726 1.171346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3955918 0.6887342 0.5674406 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0895544427 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006570 0.004211 0.005724 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785095218887E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-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 0.000155490 -0.000442491 0.000065429 2 6 0.000129915 -0.000037580 -0.000119743 3 6 -0.000015590 0.001265117 -0.000879088 4 6 0.000549101 -0.001136389 0.000122347 5 6 0.000107558 -0.000023980 -0.000092876 6 6 -0.000342111 0.000269617 0.000040650 7 1 0.000177757 0.000116838 -0.000019998 8 1 -0.000004448 -0.000047181 0.000005891 9 1 -0.000019745 -0.000087773 0.000054364 10 6 -0.000616719 0.000286483 0.000972403 11 6 0.000723038 -0.000372574 0.000280470 12 1 0.000005516 0.000044554 0.000020833 13 1 -0.000038033 0.000001348 -0.000002791 14 1 -0.000023631 0.000116378 0.000133167 15 16 -0.000586252 0.000776295 -0.001045614 16 8 0.000406003 -0.000846793 -0.000164570 17 8 -0.000074280 -0.000307539 0.000193261 18 1 -0.000210020 0.000348448 0.000221514 19 1 -0.000323549 0.000077224 0.000214351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265117 RMS 0.000421998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341956 RMS 0.000249271 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= 4.57D-05 DEPred=-1.55D-04 R=-2.95D-01 Trust test=-2.95D-01 RLast= 1.27D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00043 0.00787 0.00815 0.01859 0.01988 Eigenvalues --- 0.02023 0.02116 0.02155 0.02198 0.02225 Eigenvalues --- 0.02307 0.05568 0.06132 0.07372 0.07939 Eigenvalues --- 0.08734 0.10679 0.12161 0.12411 0.12783 Eigenvalues --- 0.13956 0.15929 0.16000 0.16012 0.16027 Eigenvalues --- 0.18641 0.21998 0.22164 0.22818 0.23349 Eigenvalues --- 0.24944 0.29428 0.30868 0.33663 0.33685 Eigenvalues --- 0.33721 0.33840 0.37076 0.37345 0.38252 Eigenvalues --- 0.39649 0.39905 0.40103 0.41188 0.42961 Eigenvalues --- 0.44908 0.45692 0.47309 0.48560 0.56171 Eigenvalues --- 0.60472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.41858922D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62032 0.52827 -1.46754 1.16784 0.15111 Iteration 1 RMS(Cart)= 0.01275632 RMS(Int)= 0.00198489 Iteration 2 RMS(Cart)= 0.00012520 RMS(Int)= 0.00198238 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00198238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00001 0.00077 -0.00025 0.00020 2.63513 R2 2.64391 0.00039 0.00054 0.00043 0.00013 2.64404 R3 2.05816 0.00004 0.00008 0.00003 0.00010 2.05826 R4 2.66036 0.00018 -0.00107 0.00039 -0.00016 2.66020 R5 2.05710 0.00007 0.00004 0.00006 0.00009 2.05720 R6 2.66044 -0.00134 -0.00057 -0.00087 -0.00039 2.66004 R7 2.81084 -0.00073 -0.00264 0.00021 -0.00089 2.80994 R8 2.65120 0.00010 -0.00091 0.00015 -0.00045 2.65074 R9 2.83832 0.00018 0.00165 -0.00028 0.00001 2.83833 R10 2.63568 0.00017 0.00108 -0.00024 0.00032 2.63600 R11 2.05917 0.00004 -0.00004 0.00000 -0.00004 2.05913 R12 2.05663 0.00004 0.00004 0.00003 0.00007 2.05670 R13 2.09287 -0.00001 -0.00020 -0.00040 -0.00059 2.09227 R14 3.46898 -0.00012 -0.00227 0.00262 0.00184 3.47082 R15 2.10505 0.00012 0.00023 -0.00055 -0.00033 2.10472 R16 2.09414 0.00014 -0.00007 0.00021 0.00014 2.09428 R17 2.70413 0.00007 0.00285 -0.00078 0.00055 2.70468 R18 2.09563 0.00030 -0.00064 0.00077 0.00013 2.09576 R19 3.17199 -0.00105 0.00214 -0.00207 -0.00059 3.17139 R20 2.77057 0.00004 0.00017 -0.00022 -0.00005 2.77052 A1 2.09623 -0.00022 0.00029 -0.00019 -0.00002 2.09621 A2 2.09339 0.00009 -0.00057 0.00032 -0.00019 2.09320 A3 2.09356 0.00013 0.00028 -0.00013 0.00021 2.09377 A4 2.10584 -0.00001 -0.00143 -0.00017 -0.00034 2.10549 A5 2.08722 -0.00005 0.00057 0.00008 0.00002 2.08723 A6 2.09012 0.00006 0.00087 0.00007 0.00031 2.09042 A7 2.07708 0.00029 0.00134 0.00045 0.00034 2.07742 A8 2.06621 -0.00021 0.00769 -0.00070 0.00189 2.06810 A9 2.13968 -0.00009 -0.00904 0.00023 -0.00226 2.13742 A10 2.09343 0.00004 0.00065 -0.00030 0.00020 2.09364 A11 2.10806 -0.00009 -0.00659 0.00043 -0.00235 2.10571 A12 2.08152 0.00005 0.00573 -0.00013 0.00212 2.08364 A13 2.10335 0.00008 -0.00130 0.00020 -0.00027 2.10308 A14 2.09095 -0.00007 0.00087 -0.00033 0.00013 2.09108 A15 2.08888 -0.00001 0.00043 0.00013 0.00014 2.08903 A16 2.09031 -0.00018 0.00041 0.00000 0.00008 2.09039 A17 2.09633 0.00009 0.00022 -0.00027 0.00011 2.09643 A18 2.09654 0.00009 -0.00063 0.00028 -0.00019 2.09635 A19 1.93983 0.00003 0.00536 0.00038 0.00257 1.94240 A20 2.02518 0.00018 -0.01132 -0.00130 -0.00277 2.02241 A21 1.90754 -0.00022 0.00376 -0.00095 0.00038 1.90792 A22 1.86342 -0.00039 0.00399 -0.00045 -0.00017 1.86326 A23 1.83397 0.00012 -0.00367 0.00268 0.00006 1.83403 A24 1.88347 0.00029 0.00243 0.00006 0.00012 1.88359 A25 1.95827 0.00010 -0.00104 0.00061 -0.00004 1.95824 A26 1.92043 -0.00001 -0.00406 0.00053 -0.00191 1.91853 A27 1.97122 -0.00005 0.00156 0.00019 0.00074 1.97196 A28 1.91141 0.00012 0.00036 0.00035 0.00048 1.91189 A29 1.90537 -0.00018 0.00269 -0.00265 0.00021 1.90558 A30 1.78942 0.00001 0.00041 0.00099 0.00057 1.78999 A31 1.78465 -0.00012 -0.01035 0.00037 0.00014 1.78479 A32 1.81343 -0.00049 -0.00083 0.00001 -0.00202 1.81142 A33 1.90483 0.00005 0.00323 0.00052 0.00167 1.90650 A34 2.07074 -0.00027 -0.00442 0.00142 0.00086 2.07160 D1 0.00321 0.00000 0.00012 0.00094 0.00101 0.00421 D2 3.13837 -0.00009 0.00031 -0.00180 -0.00147 3.13690 D3 -3.13695 0.00002 -0.00011 0.00151 0.00136 -3.13558 D4 -0.00178 -0.00006 0.00008 -0.00122 -0.00111 -0.00290 D5 0.00933 -0.00001 -0.00031 0.00014 -0.00021 0.00912 D6 -3.13698 0.00001 -0.00061 0.00073 0.00016 -3.13682 D7 -3.13371 -0.00004 -0.00009 -0.00043 -0.00057 -3.13428 D8 0.00317 -0.00002 -0.00039 0.00016 -0.00019 0.00297 D9 -0.01505 0.00002 0.00045 -0.00105 -0.00051 -0.01556 D10 3.10482 -0.00022 -0.00034 -0.00200 -0.00224 3.10258 D11 3.13299 0.00010 0.00027 0.00169 0.00197 3.13496 D12 -0.03033 -0.00014 -0.00053 0.00074 0.00024 -0.03009 D13 0.01445 -0.00002 -0.00076 0.00009 -0.00077 0.01369 D14 -3.10658 -0.00009 0.00000 0.00029 0.00038 -3.10620 D15 -3.10445 0.00022 -0.00077 0.00109 0.00098 -3.10347 D16 0.05771 0.00015 -0.00001 0.00129 0.00212 0.05983 D17 0.58043 0.00009 -0.01975 0.00036 -0.02047 0.55996 D18 2.71353 -0.00028 -0.01926 -0.00093 -0.02071 2.69281 D19 -1.43588 0.00006 -0.02071 -0.00255 -0.02225 -1.45812 D20 -2.58372 -0.00015 -0.02008 -0.00062 -0.02223 -2.60594 D21 -0.45062 -0.00052 -0.01959 -0.00192 -0.02247 -0.47309 D22 1.68316 -0.00018 -0.02104 -0.00353 -0.02400 1.65916 D23 -0.00214 0.00001 0.00064 0.00099 0.00157 -0.00057 D24 -3.14120 -0.00002 0.00098 -0.00115 -0.00031 -3.14151 D25 3.11920 0.00008 -0.00085 0.00080 0.00039 3.11959 D26 -0.01986 0.00005 -0.00052 -0.00134 -0.00149 -0.02135 D27 -1.40230 0.00005 0.01442 -0.00250 0.01169 -1.39061 D28 0.73047 0.00027 0.01121 -0.00126 0.01092 0.74139 D29 2.71827 0.00025 0.01017 0.00041 0.01086 2.72913 D30 1.75971 -0.00002 0.01548 -0.00230 0.01285 1.77256 D31 -2.39070 0.00020 0.01228 -0.00106 0.01208 -2.37862 D32 -0.40290 0.00018 0.01124 0.00061 0.01202 -0.39088 D33 -0.00985 0.00001 -0.00005 -0.00111 -0.00108 -0.01093 D34 3.13646 -0.00002 0.00025 -0.00170 -0.00145 3.13500 D35 3.12921 0.00004 -0.00039 0.00103 0.00080 3.13001 D36 -0.00766 0.00002 -0.00009 0.00043 0.00042 -0.00724 D37 0.09905 0.00033 0.02383 0.00260 0.02658 0.12563 D38 2.08068 0.00017 0.02348 0.00330 0.02775 2.10844 D39 2.27202 0.00018 0.02561 0.00182 0.02788 2.29990 D40 -2.02953 0.00003 0.02526 0.00252 0.02905 -2.00048 D41 -2.04739 0.00026 0.02453 0.00471 0.02792 -2.01947 D42 -0.06576 0.00011 0.02418 0.00541 0.02909 -0.03666 D43 -1.12104 -0.00025 -0.00138 0.00220 -0.00108 -1.12212 D44 1.03924 -0.00005 -0.00517 0.00356 -0.00207 1.03716 D45 3.06076 -0.00020 -0.00174 0.00118 -0.00135 3.05941 D46 0.67905 -0.00010 -0.01558 -0.00282 -0.01651 0.66255 D47 -1.23400 0.00049 -0.01120 -0.00318 -0.01491 -1.24891 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.062422 0.001800 NO RMS Displacement 0.012791 0.001200 NO Predicted change in Energy=-5.531803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126664 -1.184383 -0.168919 2 6 0 -1.735563 -1.201781 -0.073890 3 6 0 -1.010816 -0.002704 0.062598 4 6 0 -1.709481 1.219133 0.082963 5 6 0 -3.108719 1.227611 -0.015350 6 6 0 -3.817290 0.031964 -0.134272 7 1 0 0.881640 -0.944277 -0.343037 8 1 0 -3.676326 -2.119405 -0.268576 9 1 0 -1.207021 -2.153196 -0.097330 10 6 0 0.466754 -0.079826 0.210539 11 6 0 -0.969716 2.522594 0.181385 12 1 0 -3.647132 2.174807 0.000585 13 1 0 -4.903333 0.045488 -0.203951 14 1 0 -0.655739 2.748471 1.219945 15 16 0 1.405594 1.400348 -0.338146 16 8 0 0.179496 2.496760 -0.671335 17 8 0 2.120775 1.827469 0.868304 18 1 0 -1.547948 3.380025 -0.219124 19 1 0 0.720668 -0.270419 1.278099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394452 0.000000 3 C 2.434498 1.407719 0.000000 4 C 2.801561 2.426131 1.407635 0.000000 5 C 2.416945 2.791224 2.433300 1.402714 0.000000 6 C 1.399166 2.420611 2.813584 2.428872 1.394914 7 H 4.019263 2.643578 2.152322 3.402313 4.554937 8 H 1.089185 2.155573 3.419801 3.890745 3.404234 9 H 2.151454 1.088621 2.165338 3.414320 3.879824 10 C 3.778450 2.487947 1.486958 2.537630 3.813715 11 C 4.303117 3.810861 2.528425 1.501981 2.508191 12 H 3.403495 3.880849 3.419878 2.162080 1.089644 13 H 2.161102 3.406957 3.901930 3.414740 2.157225 14 H 4.847861 4.294709 3.005744 2.177608 3.139440 15 S 5.220234 4.087515 2.822798 3.148629 4.529135 16 O 4.973322 4.207564 2.864057 2.401984 3.585166 17 O 6.138624 4.993539 3.715583 3.956981 5.337442 18 H 4.829978 4.587945 3.436675 2.187876 2.666536 19 H 4.210838 2.954383 2.132405 3.090751 4.310605 6 7 8 9 10 6 C 0.000000 7 H 4.803808 0.000000 8 H 2.160161 4.707603 0.000000 9 H 3.404378 2.425771 2.475467 0.000000 10 C 4.299351 1.107183 4.642687 2.682382 0.000000 11 C 3.796254 3.965065 5.392249 4.690097 2.972690 12 H 2.153814 5.509677 4.302738 4.969441 4.695903 13 H 1.088360 5.870681 2.489273 4.302127 5.387516 14 H 4.382775 4.294513 5.919110 5.105435 3.205956 15 S 5.403013 2.402461 6.182185 4.417174 1.836679 16 O 4.726303 3.527254 6.028146 4.886103 2.738432 17 O 6.284076 3.268849 7.104695 5.277535 2.608872 18 H 4.045568 4.961637 5.897132 5.545052 4.026686 19 H 4.762278 1.762974 5.014430 3.025333 1.113769 11 12 13 14 15 11 C 0.000000 12 H 2.705956 0.000000 13 H 4.664534 2.480701 0.000000 14 H 1.108247 3.280909 5.232175 0.000000 15 S 2.677957 5.122946 6.454163 2.914478 0.000000 16 O 1.431253 3.898488 5.662360 2.082766 1.678229 17 O 3.241327 5.843144 7.325522 2.946342 1.466097 18 H 1.109029 2.430513 4.730536 1.807157 3.557626 19 H 3.443996 5.166126 5.824573 3.318370 2.423393 16 17 18 19 16 O 0.000000 17 O 2.566516 0.000000 18 H 1.992163 4.129463 0.000000 19 H 3.427891 2.555262 4.551268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026298 -0.898658 -0.085740 2 6 0 -1.756230 -1.473722 -0.058815 3 6 0 -0.607720 -0.670457 0.072951 4 6 0 -0.757438 0.726580 0.158434 5 6 0 -2.038642 1.296861 0.128397 6 6 0 -3.170364 0.489530 0.013473 7 1 0 0.734154 -2.270606 -0.447996 8 1 0 -3.907478 -1.531500 -0.182477 9 1 0 -1.654093 -2.555054 -0.132198 10 6 0 0.719418 -1.336992 0.146985 11 6 0 0.445323 1.621095 0.254131 12 1 0 -2.151765 2.378589 0.194657 13 1 0 -4.161785 0.938239 -0.003045 14 1 0 0.858854 1.658206 1.281664 15 16 0 2.153071 -0.332323 -0.408595 16 8 0 1.458060 1.175429 -0.653741 17 8 0 3.020316 -0.278159 0.772249 18 1 0 0.245526 2.654334 -0.095788 19 1 0 0.912156 -1.658623 1.195740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3999580 0.6883337 0.5670716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0759173503 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000369 -0.000355 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785694519031E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.000174687 -0.000379312 0.000037651 2 6 0.000083168 -0.000074845 0.000029512 3 6 0.000008487 0.000864992 -0.000907666 4 6 0.000505738 -0.000862139 0.000054654 5 6 -0.000054488 -0.000077048 0.000036365 6 6 -0.000280926 0.000292097 0.000021098 7 1 0.000144724 0.000027565 -0.000031576 8 1 -0.000005786 -0.000004946 -0.000011636 9 1 -0.000016078 -0.000041344 -0.000025368 10 6 -0.000458829 0.000545933 0.000924127 11 6 0.000683136 -0.000317672 0.000290911 12 1 0.000000081 0.000048037 -0.000030537 13 1 -0.000009600 -0.000011057 -0.000020708 14 1 -0.000038612 0.000148397 0.000027637 15 16 -0.000508563 0.000574213 -0.001017905 16 8 0.000308693 -0.000770392 -0.000036701 17 8 -0.000117214 -0.000249916 0.000144511 18 1 -0.000150285 0.000271640 0.000245911 19 1 -0.000268334 0.000015797 0.000269719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017905 RMS 0.000368027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030679 RMS 0.000214863 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 DE= -5.99D-05 DEPred=-5.53D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 2.5227D+00 2.8550D-01 Trust test= 1.08D+00 RLast= 9.52D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00005 0.00639 0.00812 0.01852 0.01960 Eigenvalues --- 0.02023 0.02081 0.02154 0.02198 0.02292 Eigenvalues --- 0.02718 0.05394 0.06029 0.06819 0.07876 Eigenvalues --- 0.08790 0.10501 0.12200 0.12250 0.12719 Eigenvalues --- 0.13740 0.15932 0.15997 0.16003 0.16051 Eigenvalues --- 0.18995 0.22001 0.22194 0.22833 0.23388 Eigenvalues --- 0.24676 0.29435 0.30961 0.33677 0.33686 Eigenvalues --- 0.33726 0.33891 0.36995 0.37218 0.38355 Eigenvalues --- 0.39379 0.39906 0.40699 0.41417 0.43300 Eigenvalues --- 0.44857 0.45204 0.48008 0.49798 0.56315 Eigenvalues --- 0.60616 Eigenvalue 1 is 5.45D-05 Eigenvector: D40 D42 D39 D41 D38 1 0.30552 0.30352 0.29605 0.29405 0.29213 D37 D22 D20 D19 D21 1 0.28266 -0.24921 -0.23884 -0.23734 -0.23674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.55112665D-05. DidBck=T Rises=F En-DIIS coefs: 0.50345 0.00000 0.49655 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10716868 RMS(Int)= 0.01632940 Iteration 2 RMS(Cart)= 0.01954906 RMS(Int)= 0.00051096 Iteration 3 RMS(Cart)= 0.00031723 RMS(Int)= 0.00041878 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00041878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 -0.00001 0.00046 0.00166 0.00217 2.63730 R2 2.64404 0.00034 0.00234 -0.00183 0.00058 2.64462 R3 2.05826 0.00001 -0.00006 0.00033 0.00028 2.05854 R4 2.66020 0.00013 -0.00155 -0.00201 -0.00357 2.65663 R5 2.05720 0.00003 -0.00048 0.00035 -0.00012 2.05707 R6 2.66004 -0.00103 -0.00118 0.00189 0.00089 2.66094 R7 2.80994 -0.00058 -0.00235 -0.00435 -0.00632 2.80362 R8 2.65074 0.00018 -0.00079 -0.00265 -0.00349 2.64725 R9 2.83833 0.00016 0.00137 -0.00057 0.00072 2.83905 R10 2.63600 0.00008 0.00042 0.00206 0.00249 2.63849 R11 2.05913 0.00004 -0.00027 -0.00001 -0.00028 2.05885 R12 2.05670 0.00001 0.00002 0.00018 0.00020 2.05690 R13 2.09227 0.00005 -0.00201 -0.00129 -0.00331 2.08896 R14 3.47082 -0.00017 -0.00787 0.01449 0.00631 3.47713 R15 2.10472 0.00019 0.00288 -0.00282 0.00005 2.10477 R16 2.09428 0.00005 -0.00246 0.00068 -0.00178 2.09250 R17 2.70468 0.00000 0.00215 0.00215 0.00458 2.70926 R18 2.09576 0.00020 0.00073 -0.00132 -0.00059 2.09517 R19 3.17139 -0.00094 0.00878 -0.00959 -0.00119 3.17021 R20 2.77052 -0.00001 -0.00038 -0.00097 -0.00136 2.76917 A1 2.09621 -0.00014 0.00127 0.00020 0.00156 2.09777 A2 2.09320 0.00007 0.00030 -0.00181 -0.00155 2.09165 A3 2.09377 0.00007 -0.00157 0.00161 -0.00001 2.09376 A4 2.10549 -0.00003 -0.00469 -0.00024 -0.00493 2.10056 A5 2.08723 -0.00002 0.00261 -0.00075 0.00186 2.08909 A6 2.09042 0.00005 0.00208 0.00098 0.00306 2.09349 A7 2.07742 0.00024 0.00392 -0.00011 0.00381 2.08123 A8 2.06810 -0.00012 0.01826 0.00655 0.02492 2.09302 A9 2.13742 -0.00012 -0.02278 -0.00626 -0.02894 2.10848 A10 2.09364 0.00002 0.00091 0.00080 0.00193 2.09557 A11 2.10571 -0.00009 -0.01589 -0.00730 -0.02356 2.08216 A12 2.08364 0.00006 0.01421 0.00662 0.02125 2.10488 A13 2.10308 0.00004 -0.00352 -0.00067 -0.00426 2.09882 A14 2.09108 -0.00004 0.00081 0.00163 0.00247 2.09355 A15 2.08903 0.00000 0.00271 -0.00096 0.00179 2.09081 A16 2.09039 -0.00014 0.00156 0.00023 0.00184 2.09223 A17 2.09643 0.00006 -0.00175 0.00156 -0.00021 2.09622 A18 2.09635 0.00008 0.00018 -0.00179 -0.00163 2.09472 A19 1.94240 -0.00003 0.01362 0.00743 0.02079 1.96319 A20 2.02241 0.00015 -0.02518 -0.00788 -0.03351 1.98890 A21 1.90792 -0.00018 -0.00344 0.00978 0.00671 1.91464 A22 1.86326 -0.00034 0.01318 -0.00544 0.00838 1.87164 A23 1.83403 0.00009 -0.00415 -0.00283 -0.00704 1.82699 A24 1.88359 0.00031 0.00774 -0.00114 0.00654 1.89013 A25 1.95824 0.00016 0.00844 -0.00439 0.00392 1.96216 A26 1.91853 -0.00006 -0.01569 -0.00213 -0.01873 1.89980 A27 1.97196 -0.00005 0.00209 0.00344 0.00607 1.97803 A28 1.91189 0.00011 0.00547 -0.00180 0.00409 1.91598 A29 1.90558 -0.00020 -0.00118 0.00334 0.00211 1.90769 A30 1.78999 0.00002 0.00013 0.00200 0.00226 1.79224 A31 1.78479 -0.00011 -0.01109 0.00483 -0.00871 1.77608 A32 1.81142 -0.00042 -0.00641 -0.00695 -0.01267 1.79875 A33 1.90650 -0.00002 -0.00141 0.01230 0.01112 1.91763 A34 2.07160 -0.00017 0.00167 0.01017 0.01040 2.08200 D1 0.00421 -0.00003 -0.00183 0.00208 0.00033 0.00454 D2 3.13690 -0.00004 -0.00213 0.00104 -0.00109 3.13580 D3 -3.13558 -0.00002 -0.00165 0.00163 0.00006 -3.13552 D4 -0.00290 -0.00003 -0.00195 0.00059 -0.00136 -0.00426 D5 0.00912 -0.00001 0.01022 -0.00818 0.00212 0.01123 D6 -3.13682 0.00000 0.00852 -0.00780 0.00072 -3.13610 D7 -3.13428 -0.00002 0.01003 -0.00773 0.00238 -3.13189 D8 0.00297 -0.00001 0.00834 -0.00735 0.00098 0.00396 D9 -0.01556 0.00004 -0.01243 0.01052 -0.00216 -0.01772 D10 3.10258 -0.00017 -0.02971 0.01859 -0.01104 3.09154 D11 3.13496 0.00005 -0.01213 0.01158 -0.00072 3.13423 D12 -0.03009 -0.00016 -0.02941 0.01964 -0.00960 -0.03969 D13 0.01369 -0.00002 0.01842 -0.01705 0.00159 0.01528 D14 -3.10620 -0.00008 0.03879 -0.02324 0.01610 -3.09009 D15 -3.10347 0.00020 0.03498 -0.02563 0.00978 -3.09369 D16 0.05983 0.00014 0.05536 -0.03182 0.02430 0.08413 D17 0.55996 0.00005 -0.15281 -0.05023 -0.20255 0.35741 D18 2.69281 -0.00031 -0.14369 -0.05752 -0.20033 2.49248 D19 -1.45812 0.00007 -0.15351 -0.05693 -0.21028 -1.66840 D20 -2.60594 -0.00016 -0.16976 -0.04178 -0.21109 -2.81703 D21 -0.47309 -0.00052 -0.16064 -0.04907 -0.20887 -0.68196 D22 1.65916 -0.00014 -0.17046 -0.04848 -0.21882 1.44034 D23 -0.00057 -0.00002 -0.01011 0.01117 0.00089 0.00031 D24 -3.14151 0.00000 -0.00861 0.01026 0.00157 -3.13994 D25 3.11959 0.00004 -0.03132 0.01711 -0.01438 3.10521 D26 -0.02135 0.00006 -0.02982 0.01621 -0.01370 -0.03505 D27 -1.39061 0.00004 0.03284 0.06069 0.09372 -1.29689 D28 0.74139 0.00025 0.03430 0.05387 0.08838 0.82977 D29 2.72913 0.00022 0.02599 0.05701 0.08297 2.81210 D30 1.77256 -0.00002 0.05358 0.05461 0.10856 1.88112 D31 -2.37862 0.00019 0.05504 0.04778 0.10321 -2.27541 D32 -0.39088 0.00016 0.04674 0.05093 0.09781 -0.29307 D33 -0.01093 0.00003 -0.00421 0.00155 -0.00271 -0.01364 D34 3.13500 0.00002 -0.00251 0.00116 -0.00132 3.13369 D35 3.13001 0.00001 -0.00572 0.00246 -0.00339 3.12662 D36 -0.00724 0.00000 -0.00401 0.00207 -0.00199 -0.00924 D37 0.12563 0.00039 0.15567 0.09454 0.25072 0.37636 D38 2.10844 0.00018 0.14821 0.10726 0.25540 2.36384 D39 2.29990 0.00019 0.16593 0.09446 0.26104 2.56094 D40 -2.00048 -0.00002 0.15847 0.10717 0.26572 -1.73476 D41 -2.01947 0.00027 0.17136 0.08811 0.26001 -1.75946 D42 -0.03666 0.00006 0.16390 0.10082 0.26469 0.22802 D43 -1.12212 -0.00025 -0.00983 0.01392 0.00480 -1.11732 D44 1.03716 -0.00001 -0.00615 0.00578 -0.00001 1.03715 D45 3.05941 -0.00019 -0.00512 0.00983 0.00528 3.06469 D46 0.66255 -0.00009 -0.08117 -0.08087 -0.16194 0.50060 D47 -1.24891 0.00044 -0.06873 -0.07963 -0.14775 -1.39666 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.620417 0.001800 NO RMS Displacement 0.121194 0.001200 NO Predicted change in Energy=-4.714992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125634 -1.186910 -0.232037 2 6 0 -1.736699 -1.204355 -0.096919 3 6 0 -1.026235 -0.006103 0.092255 4 6 0 -1.729665 1.213344 0.122244 5 6 0 -3.123561 1.223150 -0.016975 6 6 0 -3.822121 0.026050 -0.185578 7 1 0 0.898464 -0.979412 -0.067695 8 1 0 -3.668363 -2.120895 -0.372604 9 1 0 -1.203646 -2.152926 -0.128869 10 6 0 0.442561 -0.041287 0.298438 11 6 0 -0.965500 2.499771 0.257347 12 1 0 -3.665775 2.167885 0.004964 13 1 0 -4.905884 0.037499 -0.285995 14 1 0 -0.580429 2.656526 1.283636 15 16 0 1.342697 1.350477 -0.500569 16 8 0 0.124643 2.490960 -0.673751 17 8 0 2.281520 1.778468 0.539993 18 1 0 -1.546359 3.390581 -0.056199 19 1 0 0.669166 -0.024146 1.388804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395601 0.000000 3 C 2.430420 1.405828 0.000000 4 C 2.799189 2.427622 1.408106 0.000000 5 C 2.419637 2.796884 2.433468 1.400865 0.000000 6 C 1.399473 2.422962 2.809840 2.425447 1.396231 7 H 4.032794 2.644908 2.162726 3.428020 4.585907 8 H 1.089331 2.155777 3.416033 3.888518 3.406746 9 H 2.153571 1.088555 2.165461 3.416362 3.885419 10 C 3.784953 2.501641 1.483614 2.514699 3.796777 11 C 4.300847 3.800105 2.512040 1.502363 2.522348 12 H 3.406254 3.886350 3.420674 2.161810 1.089496 13 H 2.161338 3.409060 3.898288 3.411398 2.157501 14 H 4.852559 4.260198 2.950885 2.179988 3.195885 15 S 5.145524 4.021539 2.793490 3.137851 4.494167 16 O 4.928097 4.177641 2.854226 2.388382 3.548173 17 O 6.215047 5.044697 3.785024 4.072283 5.462005 18 H 4.845457 4.599057 3.439481 2.192214 2.680833 19 H 4.287150 3.064058 2.134421 2.981602 4.232817 6 7 8 9 10 6 C 0.000000 7 H 4.827916 0.000000 8 H 2.160554 4.717188 0.000000 9 H 3.406988 2.408265 2.476947 0.000000 10 C 4.292589 1.105432 4.655616 2.711385 0.000000 11 C 3.804702 3.960395 5.390070 4.674768 2.905391 12 H 2.155970 5.544640 4.305368 4.974877 4.673862 13 H 1.088465 5.896797 2.489503 4.304558 5.380858 14 H 4.425670 4.151297 5.924712 5.051177 3.048822 15 S 5.341223 2.411038 6.097337 4.346936 1.840017 16 O 4.678786 3.606880 5.978862 4.860753 2.731024 17 O 6.391546 3.144524 7.172097 5.296189 2.598389 18 H 4.063976 5.007408 5.914337 5.554566 3.982372 19 H 4.759502 1.756844 5.129628 3.215970 1.113797 11 12 13 14 15 11 C 0.000000 12 H 2.732275 0.000000 13 H 4.678100 2.482150 0.000000 14 H 1.107304 3.375372 5.294582 0.000000 15 S 2.687580 5.099853 6.388639 2.930454 0.000000 16 O 1.433678 3.864234 5.610350 2.087080 1.677601 17 O 3.338159 5.983997 7.441237 3.084597 1.465379 18 H 1.108716 2.447580 4.752091 1.807489 3.564566 19 H 3.212862 5.050913 5.821506 2.959484 2.431658 16 17 18 19 16 O 0.000000 17 O 2.575449 0.000000 18 H 1.995730 4.196071 0.000000 19 H 3.297938 2.563119 4.319369 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002098 -0.928065 -0.153061 2 6 0 -1.728150 -1.487800 -0.046039 3 6 0 -0.605012 -0.665332 0.150078 4 6 0 -0.777627 0.730614 0.215680 5 6 0 -2.059167 1.285342 0.104523 6 6 0 -3.170655 0.458809 -0.071249 7 1 0 0.786730 -2.306665 -0.065474 8 1 0 -3.867283 -1.573606 -0.299264 9 1 0 -1.606986 -2.567961 -0.105406 10 6 0 0.736397 -1.274186 0.326231 11 6 0 0.428685 1.614687 0.358234 12 1 0 -2.190376 2.365776 0.153997 13 1 0 -4.165481 0.893448 -0.149783 14 1 0 0.856185 1.584509 1.379240 15 16 0 2.098207 -0.323527 -0.465845 16 8 0 1.418544 1.204826 -0.594460 17 8 0 3.141496 -0.319729 0.563170 18 1 0 0.237023 2.668575 0.072160 19 1 0 0.964320 -1.372817 1.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258908 0.6881538 0.5671504 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1230637752 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000213 -0.003053 -0.003765 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789491075185E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151830 -0.000006076 -0.000013768 2 6 -0.000055060 -0.000068088 0.000076967 3 6 -0.000079697 -0.000554239 -0.000338837 4 6 -0.000006739 0.000326972 0.000113086 5 6 -0.000215892 -0.000214883 -0.000015159 6 6 0.000071410 0.000180953 -0.000012803 7 1 -0.000111642 -0.000227476 -0.000239840 8 1 -0.000042213 0.000087665 0.000012166 9 1 -0.000009058 0.000093829 -0.000052383 10 6 0.000008637 0.000114466 0.000941783 11 6 0.000293089 -0.000331301 -0.000481026 12 1 0.000036812 0.000017480 -0.000018197 13 1 0.000040022 -0.000071406 -0.000011847 14 1 -0.000069979 0.000319084 -0.000203717 15 16 0.000262729 -0.000169028 -0.000560031 16 8 0.000004441 0.000310942 0.000574417 17 8 -0.000136439 0.000309173 -0.000103892 18 1 -0.000065757 0.000011954 0.000337400 19 1 -0.000076494 -0.000130023 -0.000004320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941783 RMS 0.000245919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566130 RMS 0.000129813 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 DE= -3.80D-04 DEPred=-4.71D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 2.5227D+00 2.6436D+00 Trust test= 8.05D-01 RLast= 8.81D-01 DXMaxT set to 2.52D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00052 0.00186 0.00720 0.01864 0.01974 Eigenvalues --- 0.02022 0.02114 0.02154 0.02197 0.02299 Eigenvalues --- 0.02760 0.05076 0.05559 0.06114 0.07638 Eigenvalues --- 0.08666 0.10372 0.12074 0.12164 0.12710 Eigenvalues --- 0.13769 0.15906 0.15996 0.16002 0.16041 Eigenvalues --- 0.18388 0.22000 0.22112 0.22653 0.22838 Eigenvalues --- 0.24639 0.28677 0.30841 0.33675 0.33686 Eigenvalues --- 0.33728 0.33872 0.36833 0.37227 0.38324 Eigenvalues --- 0.39363 0.39925 0.40558 0.41182 0.43722 Eigenvalues --- 0.44945 0.45212 0.47945 0.49506 0.56518 Eigenvalues --- 0.60686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.30763065D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16618 -1.32236 1.15427 -0.00548 0.00740 Iteration 1 RMS(Cart)= 0.00814101 RMS(Int)= 0.00017453 Iteration 2 RMS(Cart)= 0.00005602 RMS(Int)= 0.00016883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00011 0.00011 -0.00021 -0.00014 2.63717 R2 2.64462 -0.00003 -0.00005 0.00022 0.00009 2.64471 R3 2.05854 -0.00006 -0.00008 0.00001 -0.00006 2.05847 R4 2.65663 -0.00009 -0.00038 0.00005 -0.00028 2.65635 R5 2.05707 -0.00008 -0.00013 -0.00007 -0.00019 2.05688 R6 2.66094 0.00032 0.00058 -0.00004 0.00065 2.66158 R7 2.80362 0.00010 0.00004 -0.00044 -0.00030 2.80333 R8 2.64725 0.00008 -0.00003 0.00000 0.00001 2.64726 R9 2.83905 0.00009 0.00010 0.00007 0.00010 2.83915 R10 2.63849 -0.00017 0.00002 -0.00016 -0.00019 2.63831 R11 2.05885 0.00000 0.00000 0.00002 0.00002 2.05887 R12 2.05690 -0.00004 -0.00005 0.00004 -0.00001 2.05689 R13 2.08896 0.00023 0.00016 0.00027 0.00043 2.08939 R14 3.47713 0.00057 -0.00113 0.00215 0.00114 3.47827 R15 2.10477 -0.00002 0.00039 -0.00067 -0.00028 2.10449 R16 2.09250 -0.00017 -0.00043 0.00004 -0.00040 2.09210 R17 2.70926 -0.00028 0.00007 -0.00116 -0.00125 2.70801 R18 2.09517 -0.00005 -0.00023 0.00037 0.00014 2.09531 R19 3.17021 0.00005 0.00056 0.00135 0.00185 3.17206 R20 2.76917 -0.00007 -0.00016 -0.00017 -0.00033 2.76884 A1 2.09777 0.00007 0.00027 -0.00006 0.00019 2.09796 A2 2.09165 0.00005 -0.00002 0.00041 0.00039 2.09204 A3 2.09376 -0.00012 -0.00025 -0.00034 -0.00058 2.09318 A4 2.10056 -0.00005 -0.00040 -0.00022 -0.00051 2.10005 A5 2.08909 0.00006 0.00028 0.00026 0.00049 2.08958 A6 2.09349 0.00000 0.00014 -0.00007 0.00001 2.09350 A7 2.08123 0.00004 0.00023 0.00045 0.00057 2.08179 A8 2.09302 0.00008 0.00177 0.00068 0.00203 2.09505 A9 2.10848 -0.00012 -0.00200 -0.00116 -0.00261 2.10587 A10 2.09557 -0.00012 0.00007 -0.00039 -0.00037 2.09520 A11 2.08216 0.00013 -0.00107 0.00011 -0.00057 2.08159 A12 2.10488 -0.00001 0.00096 0.00024 0.00086 2.10574 A13 2.09882 0.00000 -0.00037 0.00013 -0.00016 2.09867 A14 2.09355 -0.00004 0.00024 -0.00042 -0.00022 2.09333 A15 2.09081 0.00004 0.00012 0.00029 0.00037 2.09119 A16 2.09223 0.00006 0.00020 0.00010 0.00027 2.09250 A17 2.09622 -0.00010 -0.00016 -0.00043 -0.00058 2.09564 A18 2.09472 0.00004 -0.00003 0.00034 0.00031 2.09503 A19 1.96319 -0.00016 0.00032 -0.00011 -0.00001 1.96318 A20 1.98890 -0.00018 -0.00213 -0.00242 -0.00381 1.98509 A21 1.91464 0.00003 0.00059 0.00105 0.00148 1.91612 A22 1.87164 0.00009 0.00150 -0.00111 0.00004 1.87168 A23 1.82699 0.00003 -0.00113 0.00133 0.00028 1.82727 A24 1.89013 0.00022 0.00093 0.00161 0.00243 1.89256 A25 1.96216 0.00024 0.00069 0.00070 0.00142 1.96358 A26 1.89980 -0.00007 -0.00081 0.00152 0.00092 1.90072 A27 1.97803 -0.00003 0.00013 -0.00032 -0.00032 1.97771 A28 1.91598 -0.00003 0.00013 -0.00047 -0.00039 1.91560 A29 1.90769 -0.00026 0.00000 -0.00294 -0.00292 1.90477 A30 1.79224 0.00014 -0.00024 0.00161 0.00128 1.79352 A31 1.77608 0.00000 -0.00155 0.00096 0.00028 1.77636 A32 1.79875 0.00028 0.00032 0.00078 0.00096 1.79970 A33 1.91763 -0.00034 -0.00022 -0.00143 -0.00183 1.91580 A34 2.08200 0.00012 0.00059 -0.00007 0.00088 2.08287 D1 0.00454 -0.00002 -0.00111 0.00152 0.00040 0.00495 D2 3.13580 0.00001 0.00151 -0.00137 0.00016 3.13596 D3 -3.13552 -0.00001 -0.00156 0.00225 0.00068 -3.13484 D4 -0.00426 0.00002 0.00106 -0.00063 0.00044 -0.00382 D5 0.01123 0.00001 0.00057 -0.00063 -0.00007 0.01116 D6 -3.13610 0.00000 -0.00008 0.00018 0.00010 -3.13600 D7 -3.13189 0.00000 0.00103 -0.00137 -0.00035 -3.13224 D8 0.00396 -0.00001 0.00037 -0.00056 -0.00018 0.00378 D9 -0.01772 0.00000 0.00026 -0.00065 -0.00036 -0.01808 D10 3.09154 -0.00003 0.00080 -0.00160 -0.00078 3.09077 D11 3.13423 -0.00002 -0.00237 0.00224 -0.00012 3.13412 D12 -0.03969 -0.00006 -0.00183 0.00129 -0.00053 -0.04022 D13 0.01528 0.00002 0.00112 -0.00109 -0.00001 0.01527 D14 -3.09009 0.00005 0.00213 0.00022 0.00229 -3.08780 D15 -3.09369 0.00006 0.00046 -0.00017 0.00032 -3.09337 D16 0.08413 0.00009 0.00147 0.00114 0.00262 0.08674 D17 0.35741 0.00005 -0.00867 -0.00234 -0.01114 0.34627 D18 2.49248 -0.00010 -0.00808 -0.00579 -0.01402 2.47846 D19 -1.66840 0.00009 -0.00789 -0.00460 -0.01243 -1.68083 D20 -2.81703 0.00001 -0.00805 -0.00328 -0.01150 -2.82853 D21 -0.68196 -0.00013 -0.00747 -0.00672 -0.01438 -0.69634 D22 1.44034 0.00005 -0.00727 -0.00553 -0.01279 1.42756 D23 0.00031 -0.00003 -0.00166 0.00199 0.00034 0.00066 D24 -3.13994 0.00001 0.00062 -0.00055 0.00006 -3.13988 D25 3.10521 -0.00006 -0.00274 0.00065 -0.00202 3.10319 D26 -0.03505 -0.00002 -0.00047 -0.00189 -0.00230 -0.03735 D27 -1.29689 -0.00003 0.00152 0.00095 0.00245 -1.29445 D28 0.82977 0.00004 0.00159 0.00188 0.00353 0.83330 D29 2.81210 0.00015 0.00086 0.00461 0.00550 2.81760 D30 1.88112 0.00001 0.00256 0.00229 0.00479 1.88590 D31 -2.27541 0.00008 0.00263 0.00321 0.00588 -2.26953 D32 -0.29307 0.00019 0.00190 0.00594 0.00784 -0.28523 D33 -0.01364 0.00002 0.00081 -0.00112 -0.00030 -0.01394 D34 3.13369 0.00003 0.00147 -0.00193 -0.00047 3.13322 D35 3.12662 -0.00003 -0.00146 0.00142 -0.00001 3.12660 D36 -0.00924 -0.00002 -0.00081 0.00061 -0.00018 -0.00942 D37 0.37636 0.00023 0.00934 0.01036 0.01974 0.39610 D38 2.36384 -0.00004 0.00867 0.00941 0.01818 2.38202 D39 2.56094 -0.00003 0.00944 0.00769 0.01713 2.57807 D40 -1.73476 -0.00030 0.00876 0.00674 0.01557 -1.71919 D41 -1.75946 0.00015 0.00929 0.00945 0.01862 -1.74083 D42 0.22802 -0.00012 0.00862 0.00850 0.01707 0.24509 D43 -1.11732 0.00000 0.00188 0.00524 0.00692 -1.11040 D44 1.03715 0.00024 0.00230 0.00680 0.00904 1.04619 D45 3.06469 0.00000 0.00224 0.00406 0.00619 3.07088 D46 0.50060 -0.00007 -0.00671 -0.01023 -0.01684 0.48376 D47 -1.39666 -0.00027 -0.00628 -0.01105 -0.01741 -1.41407 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.048111 0.001800 NO RMS Displacement 0.008153 0.001200 NO Predicted change in Energy=-8.781950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125162 -1.187092 -0.236312 2 6 0 -1.736605 -1.205058 -0.098160 3 6 0 -1.027048 -0.007086 0.095039 4 6 0 -1.730386 1.212794 0.125597 5 6 0 -3.123924 1.222746 -0.017174 6 6 0 -3.821752 0.025848 -0.189387 7 1 0 0.898661 -0.980779 -0.050158 8 1 0 -3.668152 -2.120503 -0.379402 9 1 0 -1.203251 -2.153326 -0.130602 10 6 0 0.441027 -0.039270 0.305673 11 6 0 -0.965240 2.498548 0.262133 12 1 0 -3.666070 2.167524 0.005131 13 1 0 -4.905290 0.036852 -0.292166 14 1 0 -0.577883 2.654307 1.287486 15 16 0 1.337246 1.345579 -0.510950 16 8 0 0.122415 2.492853 -0.670881 17 8 0 2.291890 1.774377 0.514534 18 1 0 -1.547456 3.390502 -0.045850 19 1 0 0.666158 -0.010139 1.395939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395529 0.000000 3 C 2.429875 1.405679 0.000000 4 C 2.799256 2.428191 1.408448 0.000000 5 C 2.419782 2.797400 2.433510 1.400869 0.000000 6 C 1.399523 2.423074 2.809333 2.425256 1.396132 7 H 4.033407 2.645228 2.162757 3.428489 4.586699 8 H 1.089297 2.155925 3.415707 3.888551 3.406568 9 H 2.153723 1.088453 2.165249 3.416763 3.885835 10 C 3.785360 2.502843 1.483458 2.512991 3.795497 11 C 4.300890 3.800199 2.511960 1.502416 2.523014 12 H 3.406512 3.886877 3.420738 2.161688 1.089507 13 H 2.161021 3.408891 3.897771 3.411361 2.157598 14 H 4.854580 4.261144 2.950711 2.180874 3.199036 15 S 5.138379 4.015558 2.790486 3.135791 4.490094 16 O 4.927231 4.178338 2.856150 2.388681 3.546720 17 O 6.219206 5.047890 3.790110 4.079871 5.469739 18 H 4.845596 4.599749 3.440100 2.192093 2.680530 19 H 4.292269 3.071389 2.135250 2.975358 4.228666 6 7 8 9 10 6 C 0.000000 7 H 4.828559 0.000000 8 H 2.160214 4.718385 0.000000 9 H 3.407169 2.408189 2.477643 0.000000 10 C 4.291924 1.105660 4.656846 2.713525 0.000000 11 C 3.804967 3.959466 5.390077 4.674486 2.901724 12 H 2.156119 5.545416 4.305235 4.975303 4.672099 13 H 1.088457 5.897456 2.488433 4.304424 5.380178 14 H 4.428615 4.145278 5.926811 5.051277 3.042613 15 S 5.334824 2.411769 6.089748 4.340636 1.840622 16 O 4.677007 3.613029 5.977994 4.861715 2.732548 17 O 6.397614 3.138606 7.175744 5.297080 2.599737 18 H 4.063732 5.009153 5.914371 5.555150 3.980072 19 H 4.759820 1.757099 5.137286 3.227734 1.113648 11 12 13 14 15 11 C 0.000000 12 H 2.733150 0.000000 13 H 4.678802 2.482703 0.000000 14 H 1.107093 3.379096 5.298380 0.000000 15 S 2.688575 5.096577 6.381997 2.935108 0.000000 16 O 1.433018 3.862052 5.608313 2.086070 1.678580 17 O 3.346195 5.992607 7.447761 3.099569 1.465206 18 H 1.108789 2.446793 4.752125 1.805503 3.566446 19 H 3.200076 5.044280 5.821764 2.942563 2.434041 16 17 18 19 16 O 0.000000 17 O 2.574498 0.000000 18 H 1.996223 4.203150 0.000000 19 H 3.291257 2.569898 4.306182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000031 -0.929814 -0.157790 2 6 0 -1.726399 -1.488900 -0.044719 3 6 0 -0.605060 -0.665343 0.155997 4 6 0 -0.778483 0.730936 0.219660 5 6 0 -2.059865 1.284679 0.101925 6 6 0 -3.169773 0.457084 -0.078001 7 1 0 0.789094 -2.307135 -0.039893 8 1 0 -3.864567 -1.575497 -0.306915 9 1 0 -1.604004 -2.568897 -0.102654 10 6 0 0.737017 -1.270047 0.339871 11 6 0 0.427637 1.615035 0.364221 12 1 0 -2.191817 2.365105 0.149824 13 1 0 -4.164754 0.890466 -0.161262 14 1 0 0.855162 1.584994 1.384993 15 16 0 2.093024 -0.324164 -0.469103 16 8 0 1.418266 1.208219 -0.587985 17 8 0 3.149330 -0.323071 0.546302 18 1 0 0.234978 2.669789 0.081753 19 1 0 0.966496 -1.355171 1.426290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254827 0.6883581 0.5672175 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1088622630 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000178 -0.000155 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789621086469E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000029709 0.000017786 -0.000023256 2 6 0.000033403 0.000006056 0.000128045 3 6 -0.000159428 -0.000199784 -0.000131063 4 6 0.000042472 0.000103999 -0.000057647 5 6 -0.000081451 -0.000085104 0.000049748 6 6 0.000024651 0.000058283 -0.000002767 7 1 -0.000094267 -0.000120911 -0.000135107 8 1 -0.000013667 0.000040988 -0.000008688 9 1 -0.000002627 0.000045135 -0.000054224 10 6 0.000079971 0.000042516 0.000578416 11 6 0.000017542 -0.000188304 -0.000168100 12 1 0.000013167 0.000002776 -0.000031888 13 1 0.000022799 -0.000027606 -0.000018016 14 1 -0.000032150 0.000150433 -0.000054031 15 16 0.000142368 -0.000065024 -0.000313070 16 8 0.000165097 0.000070303 0.000265950 17 8 -0.000105589 0.000216209 -0.000085008 18 1 -0.000029111 -0.000003531 0.000167738 19 1 -0.000052888 -0.000064223 -0.000107032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578416 RMS 0.000129838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321756 RMS 0.000072581 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 DE= -1.30D-05 DEPred=-8.78D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 4.2426D+00 1.8689D-01 Trust test= 1.48D+00 RLast= 6.23D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00594 0.00836 0.01878 0.01903 Eigenvalues --- 0.02013 0.02040 0.02154 0.02195 0.02269 Eigenvalues --- 0.02539 0.03664 0.05511 0.06124 0.07608 Eigenvalues --- 0.08635 0.10428 0.11990 0.12182 0.12583 Eigenvalues --- 0.13761 0.15833 0.15996 0.16003 0.16023 Eigenvalues --- 0.18044 0.21692 0.22005 0.22697 0.22853 Eigenvalues --- 0.24497 0.26880 0.30747 0.33665 0.33685 Eigenvalues --- 0.33725 0.33823 0.36734 0.36874 0.38150 Eigenvalues --- 0.39359 0.39932 0.40134 0.40814 0.41909 Eigenvalues --- 0.44422 0.45072 0.47783 0.48694 0.55948 Eigenvalues --- 0.60495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.88036113D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81451 -0.73815 -0.70964 0.66710 -0.03382 Iteration 1 RMS(Cart)= 0.00328022 RMS(Int)= 0.00019138 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00019121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00002 -0.00011 0.00015 0.00001 2.63717 R2 2.64471 -0.00004 -0.00013 0.00007 -0.00014 2.64458 R3 2.05847 -0.00003 -0.00010 0.00003 -0.00007 2.05841 R4 2.65635 -0.00009 -0.00029 -0.00011 -0.00035 2.65600 R5 2.05688 -0.00004 -0.00020 0.00002 -0.00017 2.05671 R6 2.66158 0.00006 0.00094 -0.00079 0.00026 2.66185 R7 2.80333 0.00010 0.00003 0.00034 0.00049 2.80382 R8 2.64726 0.00003 0.00009 -0.00007 0.00006 2.64732 R9 2.83915 -0.00001 0.00004 -0.00028 -0.00034 2.83881 R10 2.63831 -0.00008 -0.00021 0.00009 -0.00016 2.63814 R11 2.05887 0.00000 0.00004 -0.00002 0.00002 2.05889 R12 2.05689 -0.00002 -0.00005 0.00002 -0.00003 2.05686 R13 2.08939 0.00011 0.00063 0.00007 0.00070 2.09009 R14 3.47827 0.00032 0.00072 0.00011 0.00098 3.47925 R15 2.10449 -0.00012 -0.00020 -0.00066 -0.00086 2.10363 R16 2.09210 -0.00004 -0.00038 0.00031 -0.00008 2.09203 R17 2.70801 -0.00003 -0.00118 0.00027 -0.00108 2.70693 R18 2.09531 -0.00003 -0.00007 0.00011 0.00004 2.09534 R19 3.17206 -0.00007 0.00121 0.00013 0.00129 3.17334 R20 2.76884 -0.00007 -0.00031 -0.00010 -0.00041 2.76843 A1 2.09796 0.00003 0.00020 -0.00009 0.00009 2.09805 A2 2.09204 0.00002 0.00031 0.00001 0.00033 2.09237 A3 2.09318 -0.00005 -0.00051 0.00008 -0.00042 2.09277 A4 2.10005 -0.00002 -0.00024 0.00001 -0.00012 2.09993 A5 2.08958 0.00002 0.00035 -0.00009 0.00021 2.08979 A6 2.09350 0.00000 -0.00010 0.00009 -0.00007 2.09343 A7 2.08179 0.00002 0.00026 0.00008 0.00021 2.08201 A8 2.09505 0.00001 0.00106 -0.00029 0.00029 2.09534 A9 2.10587 -0.00003 -0.00128 0.00022 -0.00045 2.10542 A10 2.09520 -0.00004 -0.00035 0.00014 -0.00025 2.09496 A11 2.08159 0.00005 0.00039 -0.00037 0.00042 2.08201 A12 2.10574 -0.00001 -0.00006 0.00026 -0.00017 2.10557 A13 2.09867 0.00000 -0.00003 0.00001 0.00006 2.09873 A14 2.09333 -0.00001 -0.00013 0.00002 -0.00015 2.09318 A15 2.09119 0.00001 0.00016 -0.00003 0.00009 2.09128 A16 2.09250 0.00001 0.00020 -0.00014 0.00002 2.09252 A17 2.09564 -0.00003 -0.00044 0.00008 -0.00035 2.09529 A18 2.09503 0.00003 0.00024 0.00007 0.00032 2.09536 A19 1.96318 -0.00010 -0.00106 -0.00074 -0.00207 1.96111 A20 1.98509 -0.00010 -0.00210 -0.00014 -0.00139 1.98370 A21 1.91612 0.00001 0.00170 -0.00010 0.00140 1.91751 A22 1.87168 0.00005 -0.00011 -0.00003 -0.00054 1.87113 A23 1.82727 0.00002 -0.00006 0.00072 0.00075 1.82802 A24 1.89256 0.00012 0.00187 0.00040 0.00212 1.89468 A25 1.96358 0.00012 0.00091 0.00012 0.00107 1.96465 A26 1.90072 -0.00005 0.00166 -0.00057 0.00129 1.90201 A27 1.97771 -0.00002 -0.00043 0.00011 -0.00046 1.97724 A28 1.91560 0.00000 -0.00070 0.00056 -0.00018 1.91541 A29 1.90477 -0.00013 -0.00228 -0.00064 -0.00290 1.90187 A30 1.79352 0.00008 0.00083 0.00047 0.00121 1.79474 A31 1.77636 -0.00005 0.00022 -0.00031 0.00091 1.77727 A32 1.79970 0.00020 0.00160 0.00085 0.00228 1.80198 A33 1.91580 -0.00021 -0.00166 -0.00139 -0.00324 1.91256 A34 2.08287 0.00011 0.00082 -0.00036 0.00087 2.08374 D1 0.00495 -0.00003 -0.00019 -0.00056 -0.00076 0.00418 D2 3.13596 0.00002 0.00117 0.00035 0.00153 3.13749 D3 -3.13484 -0.00003 -0.00024 -0.00074 -0.00099 -3.13583 D4 -0.00382 0.00002 0.00113 0.00017 0.00131 -0.00252 D5 0.01116 0.00000 -0.00045 0.00021 -0.00026 0.01090 D6 -3.13600 -0.00001 -0.00055 -0.00012 -0.00067 -3.13667 D7 -3.13224 0.00001 -0.00041 0.00039 -0.00003 -3.13227 D8 0.00378 0.00000 -0.00051 0.00006 -0.00044 0.00334 D9 -0.01808 0.00002 0.00073 0.00047 0.00124 -0.01684 D10 3.09077 0.00002 0.00204 0.00095 0.00301 3.09377 D11 3.13412 -0.00003 -0.00064 -0.00044 -0.00107 3.13305 D12 -0.04022 -0.00003 0.00068 0.00003 0.00070 -0.03952 D13 0.01527 0.00000 -0.00063 -0.00004 -0.00070 0.01457 D14 -3.08780 0.00000 0.00020 -0.00087 -0.00073 -3.08853 D15 -3.09337 0.00001 -0.00203 -0.00050 -0.00249 -3.09586 D16 0.08674 0.00000 -0.00120 -0.00134 -0.00252 0.08422 D17 0.34627 0.00000 -0.00047 0.00046 -0.00016 0.34611 D18 2.47846 -0.00008 -0.00311 -0.00027 -0.00354 2.47492 D19 -1.68083 0.00002 -0.00088 0.00008 -0.00073 -1.68156 D20 -2.82853 0.00000 0.00091 0.00094 0.00165 -2.82688 D21 -0.69634 -0.00008 -0.00173 0.00021 -0.00173 -0.69807 D22 1.42756 0.00002 0.00050 0.00056 0.00108 1.42863 D23 0.00066 -0.00003 -0.00001 -0.00031 -0.00031 0.00035 D24 -3.13988 0.00001 0.00096 0.00003 0.00098 -3.13891 D25 3.10319 -0.00002 -0.00087 0.00052 -0.00027 3.10292 D26 -0.03735 0.00002 0.00010 0.00087 0.00102 -0.03633 D27 -1.29445 -0.00001 -0.00089 0.00153 0.00063 -1.29382 D28 0.83330 0.00004 0.00000 0.00192 0.00201 0.83531 D29 2.81760 0.00008 0.00180 0.00221 0.00404 2.82164 D30 1.88590 -0.00001 -0.00004 0.00069 0.00060 1.88650 D31 -2.26953 0.00003 0.00086 0.00108 0.00198 -2.26755 D32 -0.28523 0.00008 0.00265 0.00137 0.00401 -0.28122 D33 -0.01394 0.00002 0.00056 0.00023 0.00080 -0.01314 D34 3.13322 0.00003 0.00066 0.00055 0.00121 3.13443 D35 3.12660 -0.00002 -0.00041 -0.00011 -0.00049 3.12611 D36 -0.00942 -0.00001 -0.00031 0.00021 -0.00008 -0.00950 D37 0.39610 0.00013 0.00689 0.00003 0.00696 0.40306 D38 2.38202 -0.00005 0.00570 -0.00130 0.00453 2.38655 D39 2.57807 -0.00003 0.00398 -0.00105 0.00294 2.58101 D40 -1.71919 -0.00021 0.00280 -0.00237 0.00051 -1.71868 D41 -1.74083 0.00009 0.00472 -0.00004 0.00455 -1.73628 D42 0.24509 -0.00009 0.00354 -0.00137 0.00212 0.24721 D43 -1.11040 -0.00002 0.00739 -0.00151 0.00566 -1.10475 D44 1.04619 0.00010 0.00917 -0.00138 0.00772 1.05392 D45 3.07088 -0.00001 0.00669 -0.00163 0.00494 3.07582 D46 0.48376 -0.00006 -0.00954 0.00042 -0.00901 0.47475 D47 -1.41407 -0.00019 -0.01083 0.00009 -0.01085 -1.42492 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.020486 0.001800 NO RMS Displacement 0.003283 0.001200 NO Predicted change in Energy=-4.287235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125060 -1.187079 -0.236645 2 6 0 -1.736809 -1.205509 -0.095479 3 6 0 -1.027365 -0.007704 0.097826 4 6 0 -1.730350 1.212575 0.126977 5 6 0 -3.123670 1.222698 -0.018196 6 6 0 -3.821365 0.026016 -0.191733 7 1 0 0.896974 -0.981784 -0.048979 8 1 0 -3.668355 -2.120113 -0.380758 9 1 0 -1.203442 -2.153669 -0.127787 10 6 0 0.441055 -0.039420 0.307937 11 6 0 -0.965574 2.498221 0.264592 12 1 0 -3.665484 2.167724 0.002093 13 1 0 -4.904597 0.036966 -0.297531 14 1 0 -0.579009 2.654905 1.290060 15 16 0 1.335133 1.343976 -0.514645 16 8 0 0.122191 2.495211 -0.667427 17 8 0 2.295950 1.775261 0.503694 18 1 0 -1.549076 3.390233 -0.040849 19 1 0 0.668032 -0.009832 1.397342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395532 0.000000 3 C 2.429634 1.405493 0.000000 4 C 2.799246 2.428304 1.408588 0.000000 5 C 2.419659 2.797418 2.433484 1.400899 0.000000 6 C 1.399449 2.423075 2.809166 2.425251 1.396045 7 H 4.031641 2.643677 2.161820 3.427683 4.585441 8 H 1.089261 2.156098 3.415573 3.888505 3.406247 9 H 2.153779 1.088362 2.164964 3.416744 3.885761 10 C 3.785614 2.503118 1.483716 2.513014 3.795599 11 C 4.300704 3.800272 2.512228 1.502233 2.522758 12 H 3.406429 3.886902 3.420719 2.161631 1.089517 13 H 2.160728 3.408732 3.897592 3.411467 2.157704 14 H 4.855311 4.261808 2.951599 2.181436 3.199695 15 S 5.135840 4.014025 2.789903 3.134666 4.487995 16 O 4.928436 4.180710 2.858615 2.389172 3.546323 17 O 6.221809 5.050459 3.793167 4.082845 5.472657 18 H 4.844982 4.599899 3.440551 2.191624 2.679192 19 H 4.294575 3.072688 2.136146 2.976633 4.230826 6 7 8 9 10 6 C 0.000000 7 H 4.826879 0.000000 8 H 2.159864 4.716790 0.000000 9 H 3.407145 2.406506 2.478088 0.000000 10 C 4.292107 1.106030 4.657343 2.713720 0.000000 11 C 3.804678 3.959526 5.389853 4.674464 2.901741 12 H 2.156103 5.544189 4.304896 4.975234 4.672118 13 H 1.088442 5.895580 2.487612 4.304213 5.380374 14 H 4.429406 4.146934 5.927604 5.051989 3.043761 15 S 5.332050 2.412050 6.087096 4.339071 1.841141 16 O 4.677055 3.615558 5.979268 4.864216 2.734477 17 O 6.400392 3.140681 7.178379 5.299150 2.602310 18 H 4.062514 5.009766 5.913611 5.555346 3.980552 19 H 4.762471 1.757540 5.139959 3.228694 1.113192 11 12 13 14 15 11 C 0.000000 12 H 2.732700 0.000000 13 H 4.678639 2.483003 0.000000 14 H 1.107053 3.379723 5.299506 0.000000 15 S 2.689376 5.094286 6.378843 2.939292 0.000000 16 O 1.432445 3.860309 5.607886 2.085411 1.679260 17 O 3.349235 5.995358 7.450604 3.107657 1.464988 18 H 1.108808 2.444494 4.750769 1.803623 3.567957 19 H 3.200331 5.046566 5.824859 2.944053 2.435880 16 17 18 19 16 O 0.000000 17 O 2.571980 0.000000 18 H 1.996696 4.205816 0.000000 19 H 3.291877 2.575904 4.306322 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 -2.999758 -0.929711 -0.159138 2 6 0 -1.726662 -1.489183 -0.041961 3 6 0 -0.605601 -0.665711 0.159358 4 6 0 -0.778546 0.730860 0.220998 5 6 0 -2.059577 1.284737 0.099762 6 6 0 -3.169197 0.457298 -0.081977 7 1 0 0.787198 -2.307416 -0.036557 8 1 0 -3.864359 -1.574924 -0.309654 9 1 0 -1.604214 -2.569114 -0.099291 10 6 0 0.736817 -1.270094 0.343872 11 6 0 0.427135 1.614981 0.367178 12 1 0 -2.191136 2.365329 0.145168 13 1 0 -4.163868 0.890589 -0.169115 14 1 0 0.853569 1.586443 1.388406 15 16 0 2.090840 -0.324928 -0.470427 16 8 0 1.419573 1.210198 -0.583146 17 8 0 3.153019 -0.323466 0.538515 18 1 0 0.233577 2.670139 0.086765 19 1 0 0.967398 -1.355121 1.429598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250294 0.6883810 0.5671048 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0878443256 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000059 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789663434724E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011751 -0.000041560 0.000015392 2 6 0.000005810 -0.000023074 -0.000037897 3 6 0.000008753 0.000149657 -0.000046000 4 6 0.000031641 -0.000116810 -0.000011088 5 6 -0.000011827 0.000017568 -0.000009992 6 6 -0.000030580 0.000019525 -0.000001712 7 1 -0.000018505 0.000020678 -0.000004056 8 1 0.000010977 -0.000005724 -0.000001891 9 1 -0.000006216 -0.000019451 0.000011090 10 6 0.000002044 -0.000017393 0.000167751 11 6 -0.000074395 0.000004108 0.000115687 12 1 -0.000004025 -0.000002136 0.000002651 13 1 0.000002249 0.000007890 0.000003942 14 1 0.000023860 -0.000020589 0.000021289 15 16 -0.000083016 0.000050821 -0.000132224 16 8 0.000181696 -0.000099723 -0.000039396 17 8 -0.000023338 0.000025753 0.000023293 18 1 0.000010333 0.000024718 -0.000008969 19 1 -0.000037213 0.000025741 -0.000067870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181696 RMS 0.000055634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159083 RMS 0.000029735 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 DE= -4.23D-06 DEPred=-4.29D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 4.2426D+00 7.1406D-02 Trust test= 9.88D-01 RLast= 2.38D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00610 0.00810 0.01874 0.01954 Eigenvalues --- 0.02019 0.02071 0.02155 0.02196 0.02285 Eigenvalues --- 0.02637 0.04095 0.05563 0.06128 0.07575 Eigenvalues --- 0.08622 0.10446 0.11932 0.12215 0.12657 Eigenvalues --- 0.13800 0.15882 0.15999 0.16003 0.16025 Eigenvalues --- 0.18055 0.21091 0.22004 0.22561 0.22844 Eigenvalues --- 0.24539 0.26427 0.30916 0.33673 0.33685 Eigenvalues --- 0.33730 0.33834 0.36665 0.36920 0.38186 Eigenvalues --- 0.39376 0.39945 0.40615 0.40837 0.42272 Eigenvalues --- 0.44600 0.45086 0.47819 0.48758 0.55836 Eigenvalues --- 0.60479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.23194263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27110 -0.25734 0.12225 -0.05366 -0.08235 Iteration 1 RMS(Cart)= 0.01900690 RMS(Int)= 0.00045299 Iteration 2 RMS(Cart)= 0.00027396 RMS(Int)= 0.00039962 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00039962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 0.00000 0.00031 -0.00001 0.00037 2.63755 R2 2.64458 0.00005 0.00005 -0.00002 0.00020 2.64478 R3 2.05841 0.00000 0.00003 -0.00002 0.00001 2.05842 R4 2.65600 0.00004 -0.00060 0.00005 -0.00065 2.65535 R5 2.05671 0.00001 -0.00006 0.00002 -0.00004 2.05667 R6 2.66185 -0.00010 0.00017 0.00015 0.00010 2.66195 R7 2.80382 -0.00004 -0.00080 0.00003 -0.00103 2.80279 R8 2.64732 0.00003 -0.00050 -0.00001 -0.00057 2.64675 R9 2.83881 0.00003 0.00001 0.00005 0.00028 2.83909 R10 2.63814 0.00002 0.00032 0.00002 0.00044 2.63858 R11 2.05889 0.00000 -0.00004 -0.00002 -0.00005 2.05884 R12 2.05686 0.00000 0.00002 -0.00002 0.00000 2.05686 R13 2.09009 -0.00002 -0.00030 -0.00005 -0.00036 2.08974 R14 3.47925 0.00001 0.00129 0.00009 0.00107 3.48032 R15 2.10363 -0.00007 -0.00026 -0.00024 -0.00050 2.10313 R16 2.09203 0.00003 -0.00026 -0.00001 -0.00026 2.09176 R17 2.70693 0.00011 0.00036 0.00026 0.00097 2.70789 R18 2.09534 0.00002 -0.00006 -0.00008 -0.00014 2.09521 R19 3.17334 -0.00016 0.00016 -0.00032 -0.00004 3.17330 R20 2.76843 0.00001 -0.00030 -0.00001 -0.00032 2.76811 A1 2.09805 -0.00001 0.00024 0.00004 0.00030 2.09835 A2 2.09237 -0.00001 -0.00013 -0.00011 -0.00026 2.09211 A3 2.09277 0.00002 -0.00010 0.00007 -0.00005 2.09272 A4 2.09993 -0.00001 -0.00074 -0.00004 -0.00101 2.09892 A5 2.08979 -0.00001 0.00032 -0.00006 0.00038 2.09017 A6 2.09343 0.00002 0.00042 0.00009 0.00063 2.09406 A7 2.08201 0.00002 0.00061 -0.00003 0.00084 2.08285 A8 2.09534 -0.00003 0.00365 0.00002 0.00464 2.09998 A9 2.10542 0.00001 -0.00428 0.00002 -0.00549 2.09992 A10 2.09496 0.00001 0.00021 0.00004 0.00032 2.09527 A11 2.08201 -0.00004 -0.00329 -0.00012 -0.00423 2.07778 A12 2.10557 0.00002 0.00303 0.00008 0.00385 2.10942 A13 2.09873 -0.00001 -0.00059 -0.00007 -0.00083 2.09790 A14 2.09318 0.00001 0.00030 0.00009 0.00048 2.09366 A15 2.09128 0.00000 0.00028 -0.00002 0.00035 2.09163 A16 2.09252 -0.00001 0.00027 0.00005 0.00038 2.09290 A17 2.09529 0.00001 -0.00012 0.00005 -0.00010 2.09519 A18 2.09536 0.00000 -0.00015 -0.00010 -0.00028 2.09508 A19 1.96111 -0.00001 0.00248 -0.00014 0.00290 1.96401 A20 1.98370 0.00000 -0.00521 -0.00019 -0.00720 1.97651 A21 1.91751 -0.00001 0.00134 0.00025 0.00203 1.91954 A22 1.87113 -0.00002 0.00098 0.00017 0.00195 1.87308 A23 1.82802 0.00002 -0.00074 0.00000 -0.00097 1.82706 A24 1.89468 0.00002 0.00151 -0.00008 0.00177 1.89644 A25 1.96465 0.00000 0.00084 -0.00011 0.00063 1.96527 A26 1.90201 -0.00001 -0.00234 -0.00003 -0.00275 1.89926 A27 1.97724 0.00002 0.00076 0.00028 0.00131 1.97855 A28 1.91541 0.00000 0.00054 -0.00030 0.00030 1.91571 A29 1.90187 0.00001 -0.00052 0.00047 -0.00008 1.90179 A30 1.79474 -0.00002 0.00070 -0.00033 0.00056 1.79529 A31 1.77727 -0.00001 -0.00092 0.00001 -0.00304 1.77423 A32 1.80198 -0.00002 -0.00126 0.00011 -0.00080 1.80118 A33 1.91256 -0.00004 0.00075 -0.00024 0.00093 1.91349 A34 2.08374 0.00000 0.00173 0.00038 0.00116 2.08490 D1 0.00418 0.00000 -0.00007 0.00042 0.00038 0.00456 D2 3.13749 -0.00001 0.00015 -0.00033 -0.00018 3.13731 D3 -3.13583 0.00000 -0.00014 0.00042 0.00030 -3.13552 D4 -0.00252 -0.00001 0.00008 -0.00033 -0.00025 -0.00277 D5 0.01090 0.00000 0.00020 -0.00020 0.00002 0.01092 D6 -3.13667 0.00000 -0.00007 0.00005 -0.00004 -3.13671 D7 -3.13227 0.00000 0.00026 -0.00020 0.00009 -3.13218 D8 0.00334 0.00000 0.00000 0.00005 0.00004 0.00337 D9 -0.01684 0.00000 -0.00001 -0.00030 -0.00037 -0.01721 D10 3.09377 -0.00001 -0.00088 0.00000 -0.00088 3.09289 D11 3.13305 0.00001 -0.00023 0.00045 0.00019 3.13324 D12 -0.03952 0.00000 -0.00110 0.00075 -0.00032 -0.03984 D13 0.01457 -0.00001 -0.00004 -0.00004 -0.00002 0.01455 D14 -3.08853 -0.00002 0.00206 -0.00025 0.00188 -3.08665 D15 -3.09586 0.00001 0.00074 -0.00034 0.00030 -3.09556 D16 0.08422 0.00000 0.00283 -0.00055 0.00221 0.08643 D17 0.34611 0.00000 -0.02943 -0.00064 -0.02982 0.31630 D18 2.47492 -0.00004 -0.03010 -0.00066 -0.03045 2.44447 D19 -1.68156 -0.00001 -0.03080 -0.00071 -0.03168 -1.71324 D20 -2.82688 -0.00002 -0.03025 -0.00034 -0.03021 -2.85709 D21 -0.69807 -0.00006 -0.03093 -0.00036 -0.03085 -0.72892 D22 1.42863 -0.00003 -0.03162 -0.00041 -0.03207 1.39656 D23 0.00035 0.00000 0.00017 0.00026 0.00042 0.00077 D24 -3.13891 0.00000 0.00045 -0.00020 0.00028 -3.13863 D25 3.10292 0.00002 -0.00202 0.00047 -0.00170 3.10122 D26 -0.03633 0.00001 -0.00174 0.00001 -0.00184 -0.03817 D27 -1.29382 0.00002 0.01391 0.00084 0.01479 -1.27904 D28 0.83531 0.00002 0.01351 0.00036 0.01365 0.84896 D29 2.82164 0.00000 0.01335 0.00008 0.01336 2.83500 D30 1.88650 0.00001 0.01605 0.00063 0.01679 1.90329 D31 -2.26755 0.00001 0.01565 0.00015 0.01565 -2.25190 D32 -0.28122 -0.00001 0.01549 -0.00013 0.01536 -0.26586 D33 -0.01314 0.00000 -0.00025 -0.00014 -0.00042 -0.01356 D34 3.13443 -0.00001 0.00002 -0.00039 -0.00036 3.13407 D35 3.12611 0.00001 -0.00053 0.00032 -0.00027 3.12584 D36 -0.00950 0.00000 -0.00026 0.00007 -0.00022 -0.00972 D37 0.40306 0.00005 0.03845 0.00117 0.03950 0.44256 D38 2.38655 -0.00001 0.03850 0.00095 0.03918 2.42573 D39 2.58101 0.00002 0.03883 0.00100 0.03978 2.62079 D40 -1.71868 -0.00004 0.03888 0.00078 0.03947 -1.67922 D41 -1.73628 0.00004 0.03915 0.00104 0.04047 -1.69581 D42 0.24721 -0.00002 0.03920 0.00082 0.04016 0.28737 D43 -1.10475 -0.00002 0.00219 0.00067 0.00332 -1.10142 D44 1.05392 -0.00002 0.00205 0.00031 0.00248 1.05640 D45 3.07582 -0.00002 0.00203 0.00054 0.00280 3.07862 D46 0.47475 -0.00003 -0.02606 -0.00133 -0.02759 0.44716 D47 -1.42492 0.00001 -0.02450 -0.00137 -0.02565 -1.45057 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.102910 0.001800 NO RMS Displacement 0.019055 0.001200 NO Predicted change in Energy=-7.659237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124170 -1.187433 -0.245917 2 6 0 -1.736421 -1.205978 -0.098046 3 6 0 -1.029711 -0.008264 0.103168 4 6 0 -1.733406 1.211652 0.133070 5 6 0 -3.125654 1.222149 -0.019275 6 6 0 -3.821451 0.025199 -0.200282 7 1 0 0.899024 -0.981736 -0.005913 8 1 0 -3.666247 -2.120251 -0.395931 9 1 0 -1.202305 -2.153678 -0.130792 10 6 0 0.437030 -0.032056 0.322041 11 6 0 -0.964218 2.494135 0.277060 12 1 0 -3.668098 2.166775 0.001322 13 1 0 -4.904155 0.035782 -0.311385 14 1 0 -0.567500 2.639692 1.300138 15 16 0 1.322621 1.334366 -0.538483 16 8 0 0.114984 2.494231 -0.665641 17 8 0 2.315460 1.763761 0.449236 18 1 0 -1.546746 3.391309 -0.014544 19 1 0 0.660143 0.029023 1.410665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.428798 1.405150 0.000000 4 C 2.798833 2.428654 1.408643 0.000000 5 C 2.420218 2.798567 2.433492 1.400598 0.000000 6 C 1.399556 2.423551 2.808382 2.424608 1.396276 7 H 4.035593 2.646572 2.163231 3.429279 4.588608 8 H 1.089266 2.156121 3.414808 3.888097 3.406722 9 H 2.154170 1.088341 2.165024 3.417183 3.886891 10 C 3.786769 2.505684 1.483173 2.508647 3.792393 11 C 4.300331 3.798400 2.509288 1.502380 2.525385 12 H 3.407007 3.888023 3.420856 2.161632 1.089490 13 H 2.160761 3.409109 3.896808 3.410845 2.157744 14 H 4.855279 4.255640 2.942456 2.181898 3.208493 15 S 5.120451 4.000634 2.783493 3.131348 4.479880 16 O 4.921681 4.176292 2.857249 2.387361 3.540864 17 O 6.227549 5.053376 3.801316 4.098549 5.488039 18 H 4.848369 4.601956 3.440679 2.192609 2.682951 19 H 4.306397 3.089491 2.136948 2.959719 4.219068 6 7 8 9 10 6 C 0.000000 7 H 4.830588 0.000000 8 H 2.159936 4.721232 0.000000 9 H 3.407676 2.409280 2.478391 0.000000 10 C 4.290776 1.105841 4.659713 2.719146 0.000000 11 C 3.806216 3.953913 5.389475 4.671745 2.889146 12 H 2.156504 5.547232 4.305393 4.976335 4.667954 13 H 1.088442 5.899623 2.487578 4.304654 5.379042 14 H 4.435654 4.119612 5.927558 5.042513 3.017282 15 S 5.318813 2.413999 6.069885 4.325265 1.841707 16 O 4.669925 3.623853 5.971926 4.860491 2.731549 17 O 6.411408 3.122692 7.181969 5.296927 2.601853 18 H 4.066875 5.010528 5.917350 5.556891 3.970905 19 H 4.762336 1.756529 5.157598 3.257144 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.737547 0.000000 13 H 4.681119 2.483295 0.000000 14 H 1.106914 3.394743 5.308854 0.000000 15 S 2.690689 5.088376 6.364796 2.942271 0.000000 16 O 1.432956 3.855357 5.600110 2.085960 1.679239 17 O 3.364429 6.013819 7.462393 3.130934 1.464820 18 H 1.108735 2.449463 4.756035 1.803396 3.569145 19 H 3.162339 5.028907 5.824682 2.887026 2.437617 16 17 18 19 16 O 0.000000 17 O 2.572670 0.000000 18 H 1.997505 4.216710 0.000000 19 H 3.268868 2.583358 4.266913 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 -2.994123 -0.934871 -0.169115 2 6 0 -1.720877 -1.491515 -0.038541 3 6 0 -0.604672 -0.664367 0.172074 4 6 0 -0.781316 0.731996 0.229013 5 6 0 -2.061849 1.283043 0.093900 6 6 0 -3.167586 0.452002 -0.096635 7 1 0 0.796491 -2.305888 0.024697 8 1 0 -3.855740 -1.582427 -0.326555 9 1 0 -1.595278 -2.571256 -0.092135 10 6 0 0.739767 -1.257729 0.372591 11 6 0 0.424989 1.614199 0.382931 12 1 0 -2.196383 2.363398 0.135402 13 1 0 -4.162437 0.882627 -0.194303 14 1 0 0.852690 1.575851 1.403157 15 16 0 2.080417 -0.324412 -0.477972 16 8 0 1.415006 1.214444 -0.572802 17 8 0 3.167431 -0.330990 0.503891 18 1 0 0.233432 2.672136 0.112066 19 1 0 0.975057 -1.308036 1.459200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260941 0.6889780 0.5677466 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1253435846 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 -0.000397 -0.000548 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789615325129E-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 -0.000010695 0.000063177 -0.000005789 2 6 -0.000027034 -0.000008681 0.000011814 3 6 -0.000047490 -0.000069329 0.000147126 4 6 -0.000072557 0.000136807 0.000009043 5 6 -0.000017003 -0.000007008 0.000006976 6 6 0.000057951 -0.000031371 -0.000002428 7 1 -0.000055068 0.000016053 -0.000033463 8 1 0.000000547 0.000002924 -0.000003060 9 1 0.000001467 0.000006729 0.000001159 10 6 0.000188028 -0.000278278 -0.000067403 11 6 -0.000139923 0.000039641 -0.000089287 12 1 0.000005216 -0.000008972 -0.000000744 13 1 0.000002467 -0.000000384 0.000001657 14 1 0.000011489 -0.000009059 0.000006571 15 16 0.000107691 -0.000113174 0.000129500 16 8 -0.000030874 0.000203314 0.000034594 17 8 0.000002394 0.000086590 -0.000027088 18 1 0.000020362 -0.000040987 -0.000047108 19 1 0.000003031 0.000012009 -0.000072070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278278 RMS 0.000074511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191398 RMS 0.000046205 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 DE= 4.81D-06 DEPred=-7.66D-07 R=-6.28D+00 Trust test=-6.28D+00 RLast= 1.35D-01 DXMaxT set to 1.26D+00 ITU= -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00640 0.00820 0.01868 0.01877 Eigenvalues --- 0.02011 0.02032 0.02155 0.02195 0.02258 Eigenvalues --- 0.02507 0.03101 0.05569 0.06130 0.07614 Eigenvalues --- 0.08613 0.10400 0.11930 0.12180 0.12613 Eigenvalues --- 0.14014 0.15847 0.15996 0.16002 0.16022 Eigenvalues --- 0.17940 0.21238 0.22004 0.22604 0.22857 Eigenvalues --- 0.24514 0.26359 0.30986 0.33669 0.33685 Eigenvalues --- 0.33729 0.33818 0.36669 0.36788 0.38161 Eigenvalues --- 0.39405 0.39946 0.40316 0.40917 0.42025 Eigenvalues --- 0.44418 0.45081 0.47796 0.48724 0.55856 Eigenvalues --- 0.60489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.28868948D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45065 0.54887 -0.08875 0.03356 0.05567 Iteration 1 RMS(Cart)= 0.01823943 RMS(Int)= 0.00024493 Iteration 2 RMS(Cart)= 0.00024805 RMS(Int)= 0.00015068 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 -0.00002 -0.00031 -0.00005 -0.00039 2.63716 R2 2.64478 -0.00006 -0.00015 0.00006 -0.00016 2.64462 R3 2.05842 0.00000 -0.00001 -0.00001 -0.00002 2.05839 R4 2.65535 -0.00001 0.00058 0.00008 0.00070 2.65605 R5 2.05667 -0.00001 0.00005 0.00002 0.00006 2.05673 R6 2.66195 0.00018 -0.00016 -0.00007 -0.00016 2.66179 R7 2.80279 0.00013 0.00094 0.00003 0.00106 2.80385 R8 2.64675 -0.00002 0.00051 0.00005 0.00059 2.64733 R9 2.83909 -0.00001 -0.00020 0.00004 -0.00024 2.83885 R10 2.63858 -0.00003 -0.00036 -0.00003 -0.00043 2.63815 R11 2.05884 -0.00001 0.00004 -0.00001 0.00004 2.05887 R12 2.05686 0.00000 -0.00001 -0.00001 -0.00002 2.05684 R13 2.08974 -0.00003 0.00034 -0.00006 0.00028 2.09001 R14 3.48032 0.00008 -0.00104 0.00012 -0.00081 3.47951 R15 2.10313 -0.00007 0.00030 -0.00014 0.00015 2.10329 R16 2.09176 0.00001 0.00028 0.00004 0.00032 2.09209 R17 2.70789 0.00000 -0.00067 0.00010 -0.00071 2.70719 R18 2.09521 -0.00003 0.00010 0.00003 0.00012 2.09533 R19 3.17330 0.00019 -0.00008 -0.00009 -0.00021 3.17309 R20 2.76811 0.00001 0.00028 0.00002 0.00030 2.76841 A1 2.09835 0.00003 -0.00027 0.00000 -0.00028 2.09807 A2 2.09211 -0.00001 0.00019 -0.00002 0.00018 2.09229 A3 2.09272 -0.00001 0.00008 0.00002 0.00010 2.09282 A4 2.09892 0.00000 0.00088 -0.00002 0.00095 2.09987 A5 2.09017 0.00000 -0.00036 -0.00002 -0.00043 2.08975 A6 2.09406 -0.00001 -0.00052 0.00004 -0.00052 2.09354 A7 2.08285 -0.00004 -0.00073 0.00002 -0.00080 2.08205 A8 2.09998 -0.00001 -0.00412 -0.00015 -0.00463 2.09535 A9 2.09992 0.00005 0.00486 0.00012 0.00545 2.10537 A10 2.09527 -0.00002 -0.00025 0.00000 -0.00027 2.09500 A11 2.07778 0.00003 0.00369 -0.00003 0.00397 2.08174 A12 2.10942 -0.00002 -0.00337 0.00003 -0.00362 2.10580 A13 2.09790 0.00000 0.00071 -0.00001 0.00077 2.09866 A14 2.09366 0.00000 -0.00038 0.00000 -0.00042 2.09324 A15 2.09163 0.00000 -0.00033 0.00001 -0.00035 2.09128 A16 2.09290 0.00003 -0.00034 0.00001 -0.00035 2.09256 A17 2.09519 -0.00001 0.00012 0.00000 0.00013 2.09532 A18 2.09508 -0.00001 0.00021 -0.00001 0.00021 2.09530 A19 1.96401 0.00002 -0.00275 -0.00005 -0.00301 1.96100 A20 1.97651 -0.00006 0.00616 -0.00012 0.00673 1.98323 A21 1.91954 0.00000 -0.00162 -0.00013 -0.00192 1.91762 A22 1.87308 0.00008 -0.00154 0.00000 -0.00184 1.87124 A23 1.82706 0.00001 0.00090 0.00033 0.00131 1.82837 A24 1.89644 -0.00004 -0.00155 0.00001 -0.00168 1.89476 A25 1.96527 -0.00003 -0.00069 0.00001 -0.00064 1.96463 A26 1.89926 0.00002 0.00247 -0.00003 0.00259 1.90185 A27 1.97855 0.00001 -0.00103 0.00012 -0.00101 1.97755 A28 1.91571 -0.00002 -0.00036 -0.00007 -0.00045 1.91525 A29 1.90179 0.00003 0.00019 0.00002 0.00022 1.90201 A30 1.79529 -0.00001 -0.00055 -0.00007 -0.00068 1.79461 A31 1.77423 0.00006 0.00213 0.00007 0.00300 1.77723 A32 1.80118 0.00009 0.00106 0.00001 0.00094 1.80212 A33 1.91349 -0.00003 -0.00097 -0.00032 -0.00145 1.91204 A34 2.08490 0.00001 -0.00129 -0.00009 -0.00102 2.08388 D1 0.00456 0.00000 -0.00026 0.00006 -0.00021 0.00435 D2 3.13731 0.00001 0.00014 -0.00014 0.00000 3.13731 D3 -3.13552 0.00000 -0.00023 0.00001 -0.00023 -3.13575 D4 -0.00277 0.00000 0.00018 -0.00019 -0.00002 -0.00279 D5 0.01092 0.00000 -0.00012 -0.00003 -0.00016 0.01077 D6 -3.13671 0.00000 -0.00003 0.00003 0.00001 -3.13670 D7 -3.13218 0.00001 -0.00015 0.00002 -0.00014 -3.13232 D8 0.00337 0.00000 -0.00006 0.00008 0.00002 0.00340 D9 -0.01721 -0.00001 0.00036 -0.00006 0.00032 -0.01690 D10 3.09289 0.00003 0.00117 -0.00026 0.00091 3.09380 D11 3.13324 -0.00001 -0.00005 0.00014 0.00010 3.13334 D12 -0.03984 0.00002 0.00076 -0.00005 0.00070 -0.03914 D13 0.01455 0.00001 -0.00008 0.00003 -0.00006 0.01448 D14 -3.08665 0.00002 -0.00214 0.00009 -0.00208 -3.08873 D15 -3.09556 -0.00003 -0.00074 0.00023 -0.00047 -3.09603 D16 0.08643 -0.00001 -0.00280 0.00028 -0.00249 0.08394 D17 0.31630 0.00001 0.02865 0.00031 0.02886 0.34516 D18 2.44447 0.00008 0.02913 0.00018 0.02920 2.47366 D19 -1.71324 -0.00002 0.03022 0.00001 0.03029 -1.68295 D20 -2.85709 0.00004 0.02937 0.00011 0.02934 -2.82775 D21 -0.72892 0.00011 0.02986 -0.00002 0.02968 -0.69924 D22 1.39656 0.00001 0.03094 -0.00019 0.03077 1.42733 D23 0.00077 0.00000 -0.00031 0.00000 -0.00031 0.00046 D24 -3.13863 0.00000 -0.00025 -0.00002 -0.00028 -3.13890 D25 3.10122 -0.00002 0.00191 -0.00005 0.00191 3.10314 D26 -0.03817 -0.00001 0.00198 -0.00007 0.00195 -0.03623 D27 -1.27904 -0.00001 -0.01356 -0.00005 -0.01362 -1.29266 D28 0.84896 -0.00005 -0.01273 -0.00015 -0.01280 0.83615 D29 2.83500 -0.00004 -0.01245 -0.00018 -0.01260 2.82240 D30 1.90329 0.00001 -0.01569 0.00000 -0.01573 1.88756 D31 -2.25190 -0.00003 -0.01487 -0.00010 -0.01491 -2.26681 D32 -0.26586 -0.00002 -0.01458 -0.00013 -0.01471 -0.28057 D33 -0.01356 0.00000 0.00041 0.00000 0.00041 -0.01315 D34 3.13407 0.00000 0.00031 -0.00006 0.00025 3.13432 D35 3.12584 -0.00001 0.00034 0.00002 0.00038 3.12622 D36 -0.00972 0.00000 0.00025 -0.00004 0.00022 -0.00950 D37 0.44256 -0.00010 -0.03742 -0.00030 -0.03768 0.40487 D38 2.42573 -0.00008 -0.03737 -0.00062 -0.03789 2.38784 D39 2.62079 -0.00006 -0.03792 -0.00044 -0.03834 2.58245 D40 -1.67922 -0.00004 -0.03786 -0.00076 -0.03855 -1.71777 D41 -1.69581 -0.00002 -0.03837 -0.00006 -0.03854 -1.73435 D42 0.28737 -0.00001 -0.03832 -0.00038 -0.03874 0.24862 D43 -1.10142 0.00006 -0.00271 -0.00020 -0.00308 -1.10450 D44 1.05640 0.00002 -0.00217 -0.00025 -0.00247 1.05393 D45 3.07862 0.00004 -0.00238 -0.00029 -0.00276 3.07586 D46 0.44716 0.00001 0.02568 0.00035 0.02611 0.47327 D47 -1.45057 -0.00011 0.02388 0.00042 0.02421 -1.42636 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098094 0.001800 NO RMS Displacement 0.018236 0.001200 NO Predicted change in Energy=-5.701966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125001 -1.187126 -0.236942 2 6 0 -1.736790 -1.205528 -0.095459 3 6 0 -1.027491 -0.007651 0.098124 4 6 0 -1.730528 1.212568 0.127159 5 6 0 -3.123806 1.222700 -0.018501 6 6 0 -3.821368 0.025970 -0.192277 7 1 0 0.896745 -0.981913 -0.047507 8 1 0 -3.668168 -2.120205 -0.381194 9 1 0 -1.203459 -2.153734 -0.127420 10 6 0 0.440907 -0.039232 0.308546 11 6 0 -0.965520 2.498037 0.265339 12 1 0 -3.665686 2.167681 0.001692 13 1 0 -4.904562 0.036909 -0.298350 14 1 0 -0.578354 2.653871 1.290745 15 16 0 1.334552 1.343573 -0.515809 16 8 0 0.122016 2.495233 -0.667158 17 8 0 2.296616 1.775316 0.501145 18 1 0 -1.548689 3.390498 -0.039397 19 1 0 0.667765 -0.008289 1.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395524 0.000000 3 C 2.429605 1.405521 0.000000 4 C 2.799224 2.428330 1.408559 0.000000 5 C 2.419706 2.797505 2.433496 1.400908 0.000000 6 C 1.399472 2.423102 2.809129 2.425214 1.396049 7 H 4.031431 2.643446 2.161730 3.427655 4.585411 8 H 1.089254 2.156037 3.415524 3.888476 3.406301 9 H 2.153753 1.088374 2.165065 3.416812 3.885860 10 C 3.785620 2.503164 1.483735 2.512973 3.795605 11 C 4.300706 3.800188 2.512026 1.502252 2.522945 12 H 3.406466 3.886981 3.420737 2.161670 1.089509 13 H 2.160757 3.408753 3.897545 3.411411 2.157662 14 H 4.855151 4.261279 2.950892 2.181465 3.200266 15 S 5.135155 4.013446 2.789618 3.134531 4.487637 16 O 4.928283 4.180626 2.858575 2.389160 3.546189 17 O 6.222119 5.050716 3.793558 4.083435 5.473244 18 H 4.845454 4.600216 3.440636 2.191845 2.679698 19 H 4.294993 3.073264 2.136101 2.976023 4.230499 6 7 8 9 10 6 C 0.000000 7 H 4.826735 0.000000 8 H 2.159913 4.716511 0.000000 9 H 3.407163 2.406327 2.477965 0.000000 10 C 4.292093 1.105988 4.657326 2.713877 0.000000 11 C 3.804786 3.959286 5.389848 4.674382 2.901316 12 H 2.156104 5.544198 4.304947 4.975325 4.672123 13 H 1.088431 5.895429 2.487705 4.304219 5.380350 14 H 4.429713 4.145571 5.927405 5.051239 3.042435 15 S 5.331440 2.412232 6.086303 4.338606 1.841280 16 O 4.676863 3.615897 5.979091 4.864268 2.734448 17 O 6.400841 3.140536 7.178597 5.299345 2.602563 18 H 4.063064 5.009809 5.914124 5.555668 3.980277 19 H 4.762529 1.757598 5.140540 3.229639 1.113011 11 12 13 14 15 11 C 0.000000 12 H 2.733047 0.000000 13 H 4.678777 2.482947 0.000000 14 H 1.107085 3.380778 5.299980 0.000000 15 S 2.689481 5.094050 6.378182 2.939341 0.000000 16 O 1.432582 3.860225 5.607661 2.085441 1.679128 17 O 3.349546 5.996036 7.451055 3.108179 1.464980 18 H 1.108800 2.445127 4.751368 1.803731 3.567906 19 H 3.198695 5.046051 5.824916 2.941319 2.435951 16 17 18 19 16 O 0.000000 17 O 2.571400 0.000000 18 H 1.996707 4.205636 0.000000 19 H 3.290794 2.576491 4.304628 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 -2.999573 -0.929826 -0.159462 2 6 0 -1.726512 -1.489224 -0.041659 3 6 0 -0.605602 -0.665585 0.160001 4 6 0 -0.778653 0.730960 0.221272 5 6 0 -2.059635 1.284800 0.099241 6 6 0 -3.169108 0.457222 -0.082796 7 1 0 0.787102 -2.307450 -0.034242 8 1 0 -3.864038 -1.575166 -0.310165 9 1 0 -1.604085 -2.569198 -0.098450 10 6 0 0.736830 -1.269789 0.345155 11 6 0 0.427138 1.614860 0.368075 12 1 0 -2.191299 2.365382 0.144355 13 1 0 -4.163744 0.890464 -0.170450 14 1 0 0.853621 1.585476 1.389294 15 16 0 2.090331 -0.325068 -0.470840 16 8 0 1.419610 1.210230 -0.582485 17 8 0 3.153652 -0.323459 0.536886 18 1 0 0.234099 2.670239 0.088168 19 1 0 0.967641 -1.353339 1.430760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251351 0.6884034 0.5671283 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0893840037 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 0.000381 0.000545 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668028089E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000009331 -0.000027835 0.000001379 2 6 0.000002954 -0.000005528 -0.000009047 3 6 0.000011479 0.000088394 -0.000051764 4 6 0.000034265 -0.000070629 -0.000001950 5 6 0.000002476 0.000005080 -0.000003647 6 6 -0.000020501 0.000017428 0.000003612 7 1 0.000004439 0.000013021 0.000005226 8 1 0.000000470 -0.000004577 -0.000001066 9 1 -0.000000236 -0.000005575 0.000001503 10 6 -0.000033927 0.000030774 0.000069710 11 6 -0.000014793 -0.000004476 0.000077495 12 1 0.000000415 0.000001770 0.000000697 13 1 -0.000003061 0.000002124 0.000000177 14 1 0.000007444 -0.000016047 0.000005371 15 16 -0.000059008 0.000022418 -0.000086900 16 8 0.000073023 -0.000066857 -0.000032606 17 8 -0.000003334 -0.000002558 0.000027572 18 1 0.000000736 0.000005985 -0.000001987 19 1 -0.000012174 0.000017088 -0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088394 RMS 0.000031363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090166 RMS 0.000018886 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 29 DE= -5.27D-06 DEPred=-5.70D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.1213D+00 3.8851D-01 Trust test= 9.24D-01 RLast= 1.30D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00122 0.00659 0.00812 0.01870 0.01965 Eigenvalues --- 0.02018 0.02095 0.02155 0.02191 0.02288 Eigenvalues --- 0.02658 0.03873 0.05576 0.05888 0.06432 Eigenvalues --- 0.07705 0.10526 0.11760 0.12130 0.12489 Eigenvalues --- 0.14124 0.15860 0.15997 0.16004 0.16023 Eigenvalues --- 0.18055 0.19595 0.21994 0.22254 0.22840 Eigenvalues --- 0.24451 0.26618 0.30826 0.33657 0.33685 Eigenvalues --- 0.33735 0.33846 0.36583 0.36834 0.38228 Eigenvalues --- 0.38944 0.39776 0.39992 0.40987 0.41780 Eigenvalues --- 0.44248 0.45277 0.47911 0.48778 0.55249 Eigenvalues --- 0.60554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.38769117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17149 0.25640 -0.43095 -0.00759 0.01064 Iteration 1 RMS(Cart)= 0.00492942 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00000 0.00009 -0.00001 0.00009 2.63724 R2 2.64462 0.00003 0.00006 0.00001 0.00007 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65605 0.00002 -0.00015 0.00001 -0.00014 2.65591 R5 2.05673 0.00000 0.00000 0.00000 -0.00001 2.05672 R6 2.66179 -0.00009 0.00001 -0.00004 -0.00002 2.66177 R7 2.80385 -0.00004 -0.00026 0.00002 -0.00023 2.80362 R8 2.64733 0.00001 -0.00014 0.00000 -0.00015 2.64719 R9 2.83885 -0.00001 0.00008 -0.00004 0.00003 2.83888 R10 2.63815 0.00001 0.00012 -0.00002 0.00010 2.63825 R11 2.05887 0.00000 -0.00002 0.00000 -0.00002 2.05885 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05684 R13 2.09001 -0.00001 -0.00011 -0.00003 -0.00014 2.08988 R14 3.47951 -0.00002 0.00030 0.00001 0.00032 3.47983 R15 2.10329 -0.00001 -0.00018 0.00001 -0.00017 2.10311 R16 2.09209 0.00001 -0.00005 -0.00001 -0.00006 2.09203 R17 2.70719 0.00005 0.00031 0.00002 0.00032 2.70751 R18 2.09533 0.00000 -0.00004 -0.00001 -0.00005 2.09528 R19 3.17309 -0.00009 -0.00008 0.00009 0.00001 3.17310 R20 2.76841 0.00002 -0.00008 0.00004 -0.00004 2.76837 A1 2.09807 -0.00001 0.00008 -0.00001 0.00007 2.09814 A2 2.09229 0.00000 -0.00008 0.00003 -0.00006 2.09223 A3 2.09282 0.00001 0.00001 -0.00002 -0.00002 2.09281 A4 2.09987 0.00000 -0.00027 0.00001 -0.00025 2.09962 A5 2.08975 0.00000 0.00008 0.00003 0.00011 2.08985 A6 2.09354 0.00000 0.00018 -0.00003 0.00015 2.09368 A7 2.08205 0.00001 0.00022 -0.00001 0.00020 2.08224 A8 2.09535 -0.00001 0.00117 0.00000 0.00115 2.09650 A9 2.10537 0.00000 -0.00139 0.00001 -0.00135 2.10402 A10 2.09500 0.00001 0.00009 0.00001 0.00010 2.09510 A11 2.08174 -0.00002 -0.00113 0.00000 -0.00111 2.08064 A12 2.10580 0.00001 0.00102 -0.00002 0.00098 2.10678 A13 2.09866 0.00000 -0.00022 0.00001 -0.00022 2.09844 A14 2.09324 0.00000 0.00014 -0.00003 0.00010 2.09334 A15 2.09128 0.00000 0.00009 0.00003 0.00011 2.09140 A16 2.09256 -0.00001 0.00010 -0.00001 0.00009 2.09265 A17 2.09532 0.00001 -0.00001 -0.00001 -0.00003 2.09529 A18 2.09530 0.00000 -0.00009 0.00002 -0.00006 2.09523 A19 1.96100 0.00000 0.00073 0.00004 0.00076 1.96176 A20 1.98323 0.00001 -0.00188 -0.00005 -0.00190 1.98134 A21 1.91762 0.00000 0.00052 -0.00002 0.00049 1.91811 A22 1.87124 -0.00003 0.00052 0.00000 0.00050 1.87175 A23 1.82837 0.00001 -0.00019 0.00010 -0.00008 1.82829 A24 1.89476 0.00001 0.00044 -0.00006 0.00037 1.89513 A25 1.96463 0.00000 0.00014 -0.00002 0.00012 1.96476 A26 1.90185 0.00000 -0.00075 0.00000 -0.00074 1.90111 A27 1.97755 0.00000 0.00039 -0.00005 0.00033 1.97788 A28 1.91525 0.00001 0.00005 0.00002 0.00007 1.91533 A29 1.90201 0.00001 0.00004 0.00009 0.00013 1.90214 A30 1.79461 -0.00001 0.00010 -0.00003 0.00007 1.79468 A31 1.77723 -0.00002 -0.00079 0.00001 -0.00074 1.77649 A32 1.80212 -0.00003 -0.00020 0.00000 -0.00020 1.80192 A33 1.91204 -0.00001 0.00018 -0.00014 0.00003 1.91208 A34 2.08388 -0.00001 0.00031 -0.00008 0.00025 2.08413 D1 0.00435 0.00000 0.00012 -0.00012 0.00000 0.00435 D2 3.13731 0.00000 -0.00008 0.00001 -0.00007 3.13724 D3 -3.13575 0.00000 0.00009 -0.00008 0.00001 -3.13575 D4 -0.00279 0.00000 -0.00012 0.00005 -0.00007 -0.00285 D5 0.01077 0.00000 -0.00002 0.00012 0.00011 0.01087 D6 -3.13670 0.00000 -0.00001 0.00007 0.00005 -3.13665 D7 -3.13232 0.00000 0.00002 0.00008 0.00010 -3.13222 D8 0.00340 0.00000 0.00002 0.00002 0.00005 0.00344 D9 -0.01690 0.00000 -0.00010 0.00002 -0.00008 -0.01698 D10 3.09380 -0.00001 -0.00022 -0.00001 -0.00023 3.09357 D11 3.13334 0.00001 0.00010 -0.00012 -0.00001 3.13333 D12 -0.03914 -0.00001 -0.00001 -0.00015 -0.00016 -0.03931 D13 0.01448 0.00000 -0.00002 0.00008 0.00006 0.01455 D14 -3.08873 -0.00001 0.00043 0.00017 0.00060 -3.08813 D15 -3.09603 0.00001 0.00005 0.00012 0.00017 -3.09586 D16 0.08394 0.00000 0.00050 0.00020 0.00070 0.08464 D17 0.34516 0.00000 -0.00769 -0.00009 -0.00778 0.33737 D18 2.47366 -0.00003 -0.00786 -0.00010 -0.00797 2.46569 D19 -1.68295 -0.00001 -0.00823 -0.00023 -0.00845 -1.69140 D20 -2.82775 -0.00002 -0.00778 -0.00012 -0.00791 -2.83565 D21 -0.69924 -0.00005 -0.00795 -0.00013 -0.00809 -0.70733 D22 1.42733 -0.00002 -0.00831 -0.00026 -0.00858 1.41876 D23 0.00046 0.00000 0.00013 -0.00008 0.00004 0.00050 D24 -3.13890 0.00000 0.00007 -0.00003 0.00004 -3.13886 D25 3.10314 0.00001 -0.00038 -0.00017 -0.00055 3.10259 D26 -0.03623 0.00001 -0.00043 -0.00012 -0.00055 -0.03677 D27 -1.29266 0.00001 0.00396 -0.00007 0.00389 -1.28876 D28 0.83615 0.00002 0.00360 -0.00006 0.00355 0.83970 D29 2.82240 0.00001 0.00348 -0.00013 0.00336 2.82576 D30 1.88756 0.00000 0.00443 0.00002 0.00445 1.89201 D31 -2.26681 0.00001 0.00407 0.00003 0.00410 -2.26271 D32 -0.28057 0.00000 0.00395 -0.00004 0.00391 -0.27666 D33 -0.01315 0.00000 -0.00011 -0.00002 -0.00013 -0.01327 D34 3.13432 0.00000 -0.00011 0.00004 -0.00007 3.13425 D35 3.12622 0.00000 -0.00005 -0.00008 -0.00012 3.12609 D36 -0.00950 0.00000 -0.00005 -0.00002 -0.00007 -0.00957 D37 0.40487 0.00004 0.01021 -0.00005 0.01016 0.41503 D38 2.38784 0.00001 0.01006 -0.00020 0.00987 2.39771 D39 2.58245 0.00002 0.01026 -0.00004 0.01022 2.59266 D40 -1.71777 -0.00001 0.01011 -0.00019 0.00993 -1.70784 D41 -1.73435 0.00002 0.01050 0.00005 0.01054 -1.72381 D42 0.24862 -0.00001 0.01035 -0.00009 0.01026 0.25888 D43 -1.10450 -0.00002 0.00080 -0.00010 0.00069 -1.10381 D44 1.05393 -0.00002 0.00052 -0.00011 0.00041 1.05434 D45 3.07586 -0.00001 0.00064 -0.00002 0.00062 3.07648 D46 0.47327 -0.00002 -0.00712 0.00012 -0.00699 0.46628 D47 -1.42636 0.00003 -0.00661 0.00016 -0.00645 -1.43281 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.026393 0.001800 NO RMS Displacement 0.004933 0.001200 NO Predicted change in Energy=-9.130038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124782 -1.187203 -0.239419 2 6 0 -1.736708 -1.205641 -0.096160 3 6 0 -1.028095 -0.007786 0.099529 4 6 0 -1.731312 1.212311 0.128784 5 6 0 -3.124323 1.222555 -0.018673 6 6 0 -3.821405 0.025776 -0.194433 7 1 0 0.897253 -0.982084 -0.036272 8 1 0 -3.667639 -2.120213 -0.385311 9 1 0 -1.203170 -2.153719 -0.128313 10 6 0 0.439888 -0.037420 0.312260 11 6 0 -0.965158 2.496948 0.268526 12 1 0 -3.666333 2.167445 0.001655 13 1 0 -4.904472 0.036626 -0.301854 14 1 0 -0.575238 2.649858 1.293294 15 16 0 1.331371 1.341038 -0.522033 16 8 0 0.120102 2.494875 -0.666883 17 8 0 2.301567 1.772687 0.487178 18 1 0 -1.548073 3.390732 -0.032704 19 1 0 0.665705 0.001894 1.401320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429405 1.405448 0.000000 4 C 2.799106 2.428398 1.408547 0.000000 5 C 2.419847 2.797787 2.433492 1.400831 0.000000 6 C 1.399508 2.423223 2.808936 2.425041 1.396100 7 H 4.032383 2.644109 2.162097 3.428114 4.586264 8 H 1.089260 2.156049 3.415350 3.888363 3.406422 9 H 2.153855 1.088370 2.165085 3.416898 3.886139 10 C 3.785924 2.503820 1.483612 2.511892 3.794819 11 C 4.300575 3.799665 2.511217 1.502269 2.523600 12 H 3.406619 3.887253 3.420747 2.161654 1.089498 13 H 2.160775 3.408851 3.897356 3.411250 2.157672 14 H 4.855143 4.259633 2.948428 2.181544 3.202544 15 S 5.131195 4.009993 2.787963 3.133713 4.485601 16 O 4.926428 4.179388 2.858155 2.388680 3.544752 17 O 6.223676 5.051572 3.795655 4.087369 5.477117 18 H 4.846259 4.600680 3.440608 2.192071 2.680626 19 H 4.298112 3.077690 2.136284 2.971556 4.227375 6 7 8 9 10 6 C 0.000000 7 H 4.827684 0.000000 8 H 2.159941 4.717564 0.000000 9 H 3.407305 2.406861 2.478059 0.000000 10 C 4.291777 1.105915 4.657941 2.715229 0.000000 11 C 3.805151 3.957922 5.389720 4.673632 2.898118 12 H 2.156211 5.545024 4.305085 4.975593 4.671076 13 H 1.088435 5.896467 2.487705 4.304342 5.380037 14 H 4.431337 4.138476 5.927414 5.048725 3.035518 15 S 5.328070 2.412740 6.081862 4.335001 1.841448 16 O 4.674948 3.618132 5.977065 4.863182 2.733770 17 O 6.403677 3.136058 7.179646 5.298931 2.602485 18 H 4.064127 5.010105 5.915016 5.555992 3.977840 19 H 4.762474 1.757412 5.145217 3.237150 1.112920 11 12 13 14 15 11 C 0.000000 12 H 2.734253 0.000000 13 H 4.679393 2.483042 0.000000 14 H 1.107054 3.384660 5.302429 0.000000 15 S 2.689825 5.092567 6.374614 2.939997 0.000000 16 O 1.432754 3.858918 5.605585 2.085620 1.679135 17 O 3.353186 6.000617 7.454091 3.113721 1.464961 18 H 1.108773 2.446352 4.752672 1.803766 3.568177 19 H 3.188767 5.041352 5.824850 2.926316 2.436330 16 17 18 19 16 O 0.000000 17 O 2.571420 0.000000 18 H 1.996886 4.208096 0.000000 19 H 3.284828 2.578256 4.294352 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 -2.998140 -0.931096 -0.162118 2 6 0 -1.725052 -1.489793 -0.040807 3 6 0 -0.605357 -0.665233 0.163321 4 6 0 -0.779351 0.731235 0.223401 5 6 0 -2.060205 1.284385 0.097836 6 6 0 -3.168696 0.455922 -0.086531 7 1 0 0.789414 -2.307272 -0.018298 8 1 0 -3.861850 -1.577009 -0.314726 9 1 0 -1.601811 -2.569717 -0.096709 10 6 0 0.737577 -1.266719 0.352661 11 6 0 0.426617 1.614602 0.372115 12 1 0 -2.192586 2.364909 0.141996 13 1 0 -4.163382 0.888503 -0.176885 14 1 0 0.853521 1.582584 1.393044 15 16 0 2.087654 -0.325030 -0.472835 16 8 0 1.418369 1.211222 -0.579986 17 8 0 3.157392 -0.325091 0.528050 18 1 0 0.234118 2.670685 0.094603 19 1 0 0.969666 -1.341071 1.438569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254880 0.6885556 0.5672970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0998790360 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000105 -0.000139 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677993413E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002699 -0.000000308 0.000001239 2 6 -0.000002419 0.000001055 -0.000002348 3 6 0.000005714 -0.000000887 -0.000002917 4 6 0.000006857 -0.000000120 0.000002445 5 6 -0.000003831 -0.000001626 -0.000001944 6 6 0.000000179 0.000001027 -0.000000217 7 1 -0.000000687 0.000004847 0.000001358 8 1 -0.000000801 -0.000000278 -0.000000222 9 1 0.000000343 0.000001229 0.000000503 10 6 -0.000004255 -0.000004562 -0.000004601 11 6 -0.000007293 0.000008247 0.000011553 12 1 -0.000000179 0.000000903 0.000000401 13 1 -0.000001030 -0.000000304 0.000000036 14 1 0.000002574 -0.000004877 -0.000003545 15 16 -0.000004728 -0.000004682 -0.000005479 16 8 0.000004103 0.000001986 -0.000002748 17 8 -0.000001067 -0.000000228 0.000003271 18 1 0.000001869 -0.000005771 -0.000003180 19 1 0.000001954 0.000004351 0.000006394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011553 RMS 0.000003632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006807 RMS 0.000001911 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 29 30 DE= -9.97D-07 DEPred=-9.13D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.48D-02 DXMaxT set to 1.26D+00 ITU= 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00658 0.00798 0.01870 0.01966 Eigenvalues --- 0.02018 0.02092 0.02154 0.02189 0.02287 Eigenvalues --- 0.02672 0.03987 0.05601 0.05875 0.06322 Eigenvalues --- 0.07701 0.10572 0.11669 0.12068 0.12460 Eigenvalues --- 0.14133 0.15862 0.15997 0.16005 0.16022 Eigenvalues --- 0.18038 0.19775 0.21989 0.22197 0.22836 Eigenvalues --- 0.24445 0.26507 0.30826 0.33656 0.33685 Eigenvalues --- 0.33737 0.33843 0.36586 0.36743 0.38234 Eigenvalues --- 0.38895 0.39656 0.39974 0.40957 0.41763 Eigenvalues --- 0.44159 0.45341 0.47946 0.48788 0.55255 Eigenvalues --- 0.60545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.06938185D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14755 -0.17537 -0.01509 0.04144 0.00146 Iteration 1 RMS(Cart)= 0.00043597 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00001 0.00000 0.00000 2.63725 R2 2.64469 0.00000 0.00001 -0.00001 0.00000 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65591 0.00000 -0.00001 -0.00001 -0.00002 2.65589 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66177 0.00000 0.00000 0.00001 0.00001 2.66178 R7 2.80362 -0.00001 -0.00002 -0.00001 -0.00003 2.80359 R8 2.64719 0.00000 -0.00001 0.00001 0.00000 2.64718 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00001 0.00000 0.00001 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08988 0.00000 -0.00001 -0.00001 -0.00002 2.08985 R14 3.47983 0.00000 0.00002 -0.00001 0.00002 3.47985 R15 2.10311 0.00001 -0.00001 0.00002 0.00001 2.10312 R16 2.09203 0.00000 -0.00001 -0.00001 -0.00002 2.09201 R17 2.70751 0.00000 0.00003 0.00000 0.00003 2.70754 R18 2.09528 0.00000 0.00000 -0.00001 -0.00002 2.09526 R19 3.17310 0.00000 0.00001 0.00001 0.00002 3.17312 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76837 A1 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A2 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A3 2.09281 0.00000 0.00000 0.00000 -0.00001 2.09280 A4 2.09962 0.00000 -0.00002 0.00000 -0.00002 2.09960 A5 2.08985 0.00000 0.00001 0.00000 0.00002 2.08987 A6 2.09368 0.00000 0.00001 -0.00001 0.00000 2.09368 A7 2.08224 0.00000 0.00002 0.00000 0.00001 2.08226 A8 2.09650 0.00000 0.00010 0.00001 0.00011 2.09661 A9 2.10402 0.00000 -0.00011 -0.00001 -0.00012 2.10390 A10 2.09510 0.00000 0.00001 -0.00001 0.00000 2.09510 A11 2.08064 0.00000 -0.00009 0.00001 -0.00008 2.08056 A12 2.10678 0.00000 0.00008 -0.00001 0.00008 2.10686 A13 2.09844 0.00000 -0.00002 0.00000 -0.00002 2.09843 A14 2.09334 0.00000 0.00001 0.00000 0.00001 2.09335 A15 2.09140 0.00000 0.00001 0.00000 0.00001 2.09141 A16 2.09265 0.00000 0.00001 0.00000 0.00001 2.09266 A17 2.09529 0.00000 0.00000 0.00000 -0.00001 2.09529 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96176 0.00000 0.00007 0.00001 0.00008 1.96184 A20 1.98134 0.00000 -0.00016 -0.00002 -0.00018 1.98116 A21 1.91811 0.00000 0.00004 0.00001 0.00005 1.91816 A22 1.87175 0.00000 0.00004 0.00001 0.00005 1.87180 A23 1.82829 0.00000 -0.00001 0.00001 0.00000 1.82828 A24 1.89513 0.00000 0.00002 -0.00002 0.00000 1.89513 A25 1.96476 0.00000 0.00001 0.00000 0.00001 1.96476 A26 1.90111 0.00000 -0.00007 0.00001 -0.00006 1.90105 A27 1.97788 0.00000 0.00002 -0.00001 0.00001 1.97789 A28 1.91533 0.00000 0.00001 -0.00003 -0.00002 1.91531 A29 1.90214 0.00000 0.00002 0.00004 0.00006 1.90220 A30 1.79468 0.00000 0.00000 -0.00001 -0.00001 1.79467 A31 1.77649 0.00000 -0.00006 0.00002 -0.00005 1.77644 A32 1.80192 0.00000 -0.00002 -0.00001 -0.00003 1.80188 A33 1.91208 0.00000 0.00001 -0.00002 -0.00001 1.91207 A34 2.08413 0.00000 0.00001 0.00000 0.00002 2.08414 D1 0.00435 0.00000 -0.00001 0.00003 0.00002 0.00437 D2 3.13724 0.00000 -0.00001 0.00000 -0.00001 3.13724 D3 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13574 D4 -0.00285 0.00000 0.00000 -0.00002 -0.00002 -0.00287 D5 0.01087 0.00000 0.00002 -0.00002 0.00000 0.01087 D6 -3.13665 0.00000 0.00001 0.00000 0.00001 -3.13665 D7 -3.13222 0.00000 0.00001 0.00000 0.00001 -3.13221 D8 0.00344 0.00000 0.00001 0.00001 0.00002 0.00346 D9 -0.01698 0.00000 -0.00001 -0.00002 -0.00003 -0.01701 D10 3.09357 0.00000 -0.00003 0.00000 -0.00003 3.09354 D11 3.13333 0.00000 -0.00001 0.00001 0.00000 3.13333 D12 -0.03931 0.00000 -0.00003 0.00003 0.00000 -0.03931 D13 0.01455 0.00000 0.00001 0.00000 0.00001 0.01456 D14 -3.08813 0.00000 0.00007 0.00002 0.00008 -3.08805 D15 -3.09586 0.00000 0.00003 -0.00002 0.00001 -3.09585 D16 0.08464 0.00000 0.00008 0.00000 0.00008 0.08472 D17 0.33737 0.00000 -0.00067 -0.00005 -0.00072 0.33665 D18 2.46569 0.00000 -0.00068 -0.00004 -0.00072 2.46498 D19 -1.69140 0.00000 -0.00073 -0.00007 -0.00080 -1.69220 D20 -2.83565 0.00000 -0.00069 -0.00003 -0.00072 -2.83637 D21 -0.70733 0.00000 -0.00069 -0.00003 -0.00072 -0.70805 D22 1.41876 0.00000 -0.00075 -0.00005 -0.00080 1.41796 D23 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D24 -3.13886 0.00000 0.00000 -0.00001 -0.00001 -3.13887 D25 3.10259 0.00000 -0.00006 -0.00001 -0.00007 3.10252 D26 -0.03677 0.00000 -0.00006 -0.00002 -0.00008 -0.03685 D27 -1.28876 0.00000 0.00032 0.00003 0.00034 -1.28842 D28 0.83970 0.00000 0.00029 0.00000 0.00029 0.83999 D29 2.82576 0.00000 0.00027 -0.00002 0.00024 2.82600 D30 1.89201 0.00000 0.00037 0.00004 0.00042 1.89243 D31 -2.26271 0.00000 0.00035 0.00001 0.00036 -2.26235 D32 -0.27666 0.00000 0.00032 -0.00001 0.00032 -0.27634 D33 -0.01327 0.00000 -0.00001 0.00000 -0.00002 -0.01329 D34 3.13425 0.00000 0.00000 -0.00002 -0.00002 3.13423 D35 3.12609 0.00000 -0.00002 0.00002 0.00000 3.12609 D36 -0.00957 0.00000 -0.00001 0.00000 0.00000 -0.00958 D37 0.41503 0.00000 0.00084 0.00006 0.00091 0.41594 D38 2.39771 0.00000 0.00082 0.00005 0.00087 2.39859 D39 2.59266 0.00000 0.00086 0.00007 0.00093 2.59360 D40 -1.70784 0.00000 0.00084 0.00006 0.00090 -1.70694 D41 -1.72381 0.00000 0.00088 0.00007 0.00096 -1.72285 D42 0.25888 0.00000 0.00086 0.00006 0.00092 0.25980 D43 -1.10381 0.00000 0.00004 0.00007 0.00011 -1.10371 D44 1.05434 0.00000 0.00001 0.00006 0.00007 1.05440 D45 3.07648 0.00000 0.00004 0.00009 0.00013 3.07661 D46 0.46628 0.00000 -0.00056 -0.00008 -0.00064 0.46564 D47 -1.43281 0.00000 -0.00051 -0.00007 -0.00058 -1.43339 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-6.551578D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124761 -1.187205 -0.239644 2 6 0 -1.736700 -1.205649 -0.096241 3 6 0 -1.028142 -0.007806 0.099656 4 6 0 -1.731373 1.212287 0.128942 5 6 0 -3.124365 1.222540 -0.018678 6 6 0 -3.821406 0.025760 -0.194620 7 1 0 0.897309 -0.982101 -0.035259 8 1 0 -3.667597 -2.120206 -0.385689 9 1 0 -1.203141 -2.153712 -0.128417 10 6 0 0.439798 -0.037270 0.312589 11 6 0 -0.965132 2.496863 0.268806 12 1 0 -3.666388 2.167424 0.001680 13 1 0 -4.904464 0.036599 -0.302149 14 1 0 -0.574956 2.649518 1.293506 15 16 0 1.331076 1.340801 -0.522580 16 8 0 0.119936 2.494861 -0.666850 17 8 0 2.301984 1.772425 0.485956 18 1 0 -1.548035 3.390732 -0.032160 19 1 0 0.665536 0.002818 1.401642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395571 0.000000 3 C 2.429387 1.405439 0.000000 4 C 2.799098 2.428405 1.408553 0.000000 5 C 2.419855 2.797809 2.433497 1.400830 0.000000 6 C 1.399509 2.423230 2.808924 2.425032 1.396103 7 H 4.032480 2.644182 2.162132 3.428159 4.586348 8 H 1.089261 2.156051 3.415335 3.888357 3.406428 9 H 2.153864 1.088368 2.165076 3.416901 3.886158 10 C 3.785947 2.503877 1.483596 2.511793 3.794749 11 C 4.300567 3.799628 2.511165 1.502272 2.523655 12 H 3.406630 3.887274 3.420755 2.161657 1.089499 13 H 2.160774 3.408857 3.897345 3.411245 2.157676 14 H 4.855152 4.259502 2.948225 2.181545 3.202746 15 S 5.130824 4.009666 2.787800 3.133623 4.485406 16 O 4.926274 4.179290 2.858139 2.388645 3.544632 17 O 6.223783 5.051618 3.795812 4.087687 5.477435 18 H 4.846300 4.600697 3.440600 2.192073 2.680681 19 H 4.298410 3.078114 2.136311 2.971154 4.227102 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717674 0.000000 9 H 3.407314 2.406916 2.478074 0.000000 10 C 4.291748 1.105903 4.657994 2.715339 0.000000 11 C 3.805183 3.957820 5.389713 4.673573 2.897857 12 H 2.156221 5.545106 4.305093 4.975613 4.670985 13 H 1.088437 5.896571 2.487695 4.304351 5.380010 14 H 4.431485 4.137855 5.927427 5.048515 3.034923 15 S 5.327754 2.412780 6.081450 4.334656 1.841456 16 O 4.674788 3.618353 5.976897 4.863093 2.733733 17 O 6.403900 3.135632 7.179710 5.298859 2.602458 18 H 4.064190 5.010128 5.915062 5.555994 3.977628 19 H 4.762482 1.757404 5.145661 3.237848 1.112925 11 12 13 14 15 11 C 0.000000 12 H 2.734349 0.000000 13 H 4.679447 2.483055 0.000000 14 H 1.107046 3.384993 5.302650 0.000000 15 S 2.689860 5.092426 6.374284 2.940046 0.000000 16 O 1.432770 3.858808 5.605413 2.085615 1.679145 17 O 3.353508 6.001001 7.454334 3.114196 1.464959 18 H 1.108764 2.446435 4.752759 1.803793 3.568194 19 H 3.187893 5.040930 5.824856 2.924985 2.436344 16 17 18 19 16 O 0.000000 17 O 2.571422 0.000000 18 H 1.996884 4.208326 0.000000 19 H 3.284299 2.578362 4.293442 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 -2.998006 -0.931208 -0.162354 2 6 0 -1.724916 -1.489842 -0.040746 3 6 0 -0.605328 -0.665210 0.163618 4 6 0 -0.779403 0.731257 0.223600 5 6 0 -2.060251 1.284345 0.097718 6 6 0 -3.168654 0.455805 -0.086857 7 1 0 0.789633 -2.307259 -0.016865 8 1 0 -3.861652 -1.577168 -0.315136 9 1 0 -1.601597 -2.569758 -0.096572 10 6 0 0.737645 -1.266453 0.353325 11 6 0 0.426571 1.614596 0.372462 12 1 0 -2.192697 2.364864 0.141809 13 1 0 -4.163348 0.888323 -0.177440 14 1 0 0.853527 1.582348 1.393354 15 16 0 2.087404 -0.325030 -0.473013 16 8 0 1.418270 1.211326 -0.579766 17 8 0 3.157698 -0.325247 0.527275 18 1 0 0.234095 2.670715 0.095112 19 1 0 0.969873 -1.339962 1.439266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254968 0.6885738 0.5673144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009070775 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000009 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678060403E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000668 -0.000000102 -0.000000698 2 6 -0.000001276 -0.000000194 0.000000641 3 6 0.000000505 -0.000000216 0.000001252 4 6 0.000000536 0.000000948 -0.000000103 5 6 0.000000623 -0.000000924 0.000000373 6 6 0.000000343 0.000001053 0.000000288 7 1 -0.000000822 0.000001722 0.000000403 8 1 -0.000000334 -0.000000183 0.000000026 9 1 0.000000330 0.000000112 -0.000000196 10 6 -0.000000067 -0.000004040 -0.000004446 11 6 -0.000003750 0.000003119 0.000003141 12 1 0.000000220 0.000000185 -0.000000178 13 1 -0.000000203 -0.000000038 -0.000000193 14 1 0.000000576 -0.000001459 -0.000001343 15 16 0.000000538 -0.000002787 -0.000000623 16 8 0.000000639 0.000003039 -0.000000850 17 8 0.000000220 0.000000954 0.000001076 18 1 0.000000296 -0.000002491 -0.000001155 19 1 0.000000957 0.000001303 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004446 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002772 RMS 0.000000698 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 29 30 31 DE= -6.70D-09 DEPred=-6.55D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.15D-03 DXMaxT set to 1.26D+00 ITU= 0 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00655 0.00803 0.01870 0.01971 Eigenvalues --- 0.02017 0.02096 0.02154 0.02189 0.02288 Eigenvalues --- 0.02687 0.03966 0.05455 0.05790 0.06229 Eigenvalues --- 0.07723 0.10452 0.11611 0.12030 0.12466 Eigenvalues --- 0.14190 0.15854 0.15996 0.16003 0.16021 Eigenvalues --- 0.17997 0.19737 0.21981 0.22149 0.22833 Eigenvalues --- 0.24450 0.26460 0.30759 0.33656 0.33685 Eigenvalues --- 0.33737 0.33825 0.36489 0.36596 0.38164 Eigenvalues --- 0.38880 0.39677 0.40023 0.40934 0.41815 Eigenvalues --- 0.44084 0.45350 0.47974 0.48791 0.55280 Eigenvalues --- 0.60561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.10302275D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27264 -0.22830 -0.04906 -0.01811 0.02283 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65589 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 -0.00001 0.00000 -0.00001 2.08985 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.10312 0.00000 0.00001 0.00000 0.00001 2.10313 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.70754 0.00000 0.00000 0.00000 0.00001 2.70755 R18 2.09526 0.00000 0.00000 0.00000 -0.00001 2.09525 R19 3.17312 0.00000 0.00001 0.00000 0.00001 3.17313 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 -0.00001 0.00000 0.00000 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A9 2.10390 0.00000 0.00001 0.00000 0.00000 2.10390 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08056 0.00000 0.00001 0.00000 0.00001 2.08057 A12 2.10686 0.00000 -0.00001 0.00000 -0.00001 2.10685 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09335 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96184 0.00000 0.00000 0.00000 0.00000 1.96185 A20 1.98116 0.00000 0.00000 0.00000 0.00000 1.98116 A21 1.91816 0.00000 0.00000 0.00000 0.00000 1.91817 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82828 0.00000 0.00001 0.00000 0.00001 1.82829 A24 1.89513 0.00000 -0.00002 0.00000 -0.00002 1.89512 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A27 1.97789 0.00000 -0.00001 0.00000 -0.00001 1.97788 A28 1.91531 0.00000 -0.00001 0.00000 -0.00001 1.91530 A29 1.90220 0.00000 0.00002 0.00000 0.00003 1.90223 A30 1.79467 0.00000 -0.00001 0.00000 -0.00001 1.79466 A31 1.77644 0.00000 0.00001 0.00000 0.00001 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91207 0.00000 -0.00001 0.00000 -0.00002 1.91205 A34 2.08414 0.00000 -0.00001 0.00000 -0.00001 2.08414 D1 0.00437 0.00000 0.00000 -0.00001 -0.00001 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13574 0.00000 0.00000 0.00000 -0.00001 -3.13574 D4 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D5 0.01087 0.00000 0.00001 0.00000 0.00000 0.01088 D6 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13221 0.00000 0.00001 -0.00001 0.00000 -3.13221 D8 0.00346 0.00000 0.00001 -0.00001 0.00000 0.00345 D9 -0.01701 0.00000 0.00000 0.00001 0.00001 -0.01700 D10 3.09354 0.00000 0.00000 0.00002 0.00002 3.09356 D11 3.13333 0.00000 -0.00001 0.00000 0.00000 3.13333 D12 -0.03931 0.00000 0.00000 0.00001 0.00001 -0.03930 D13 0.01456 0.00000 0.00001 -0.00001 0.00000 0.01456 D14 -3.08805 0.00000 0.00002 -0.00001 0.00000 -3.08804 D15 -3.09585 0.00000 0.00001 -0.00002 -0.00001 -3.09587 D16 0.08472 0.00000 0.00001 -0.00002 -0.00001 0.08471 D17 0.33665 0.00000 0.00000 0.00000 0.00000 0.33665 D18 2.46498 0.00000 0.00001 0.00000 0.00001 2.46498 D19 -1.69220 0.00000 -0.00001 0.00000 -0.00002 -1.69222 D20 -2.83637 0.00000 0.00000 0.00001 0.00001 -2.83636 D21 -0.70805 0.00000 0.00001 0.00001 0.00002 -0.70803 D22 1.41796 0.00000 -0.00001 0.00001 0.00000 1.41795 D23 0.00051 0.00000 0.00000 0.00000 -0.00001 0.00051 D24 -3.13887 0.00000 0.00000 0.00001 0.00000 -3.13886 D25 3.10252 0.00000 -0.00001 0.00000 -0.00001 3.10252 D26 -0.03685 0.00000 -0.00001 0.00001 0.00000 -0.03685 D27 -1.28842 0.00000 -0.00001 0.00002 0.00001 -1.28841 D28 0.83999 0.00000 -0.00002 0.00002 0.00000 0.83999 D29 2.82600 0.00000 -0.00003 0.00002 -0.00001 2.82598 D30 1.89243 0.00000 0.00000 0.00001 0.00002 1.89244 D31 -2.26235 0.00000 -0.00001 0.00001 0.00000 -2.26235 D32 -0.27634 0.00000 -0.00002 0.00001 -0.00001 -0.27635 D33 -0.01329 0.00000 0.00000 0.00001 0.00000 -0.01329 D34 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D35 3.12609 0.00000 0.00000 0.00000 -0.00001 3.12609 D36 -0.00958 0.00000 0.00000 0.00000 0.00000 -0.00958 D37 0.41594 0.00000 -0.00003 0.00002 -0.00001 0.41593 D38 2.39859 0.00000 -0.00004 0.00001 -0.00003 2.39856 D39 2.59360 0.00000 -0.00002 0.00002 0.00000 2.59359 D40 -1.70694 0.00000 -0.00003 0.00001 -0.00002 -1.70696 D41 -1.72285 0.00000 -0.00001 0.00001 0.00000 -1.72285 D42 0.25980 0.00000 -0.00003 0.00001 -0.00002 0.25978 D43 -1.10371 0.00000 0.00000 0.00001 0.00001 -1.10369 D44 1.05440 0.00000 -0.00001 0.00001 0.00000 1.05441 D45 3.07661 0.00000 0.00001 0.00002 0.00003 3.07664 D46 0.46564 0.00000 0.00002 -0.00002 0.00000 0.46563 D47 -1.43339 0.00000 0.00003 -0.00002 0.00000 -1.43339 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.470034D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8762 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2982 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7406 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3046 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0406 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2071 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.714 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9399 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0478 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4053 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5122 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9027 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.753 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5831 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5727 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9221 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3246 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7393 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9882 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.8269 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7827 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5535 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4126 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2503 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7503 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.623 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7165 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1981 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9745 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2468 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5265 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2522 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8343 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.932 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3793 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8543 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2889 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2327 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9559 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5122 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5684 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.243 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0294 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8438 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7616 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1116 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.821 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1278 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9177 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4281 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6231 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8332 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7614 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5781 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1119 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8315 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4289 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.6022 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8004 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.712 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8854 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2376 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4128 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2766 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.679 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124761 -1.187205 -0.239644 2 6 0 -1.736700 -1.205649 -0.096241 3 6 0 -1.028142 -0.007806 0.099656 4 6 0 -1.731373 1.212287 0.128942 5 6 0 -3.124365 1.222540 -0.018678 6 6 0 -3.821406 0.025760 -0.194620 7 1 0 0.897309 -0.982101 -0.035259 8 1 0 -3.667597 -2.120206 -0.385689 9 1 0 -1.203141 -2.153712 -0.128417 10 6 0 0.439798 -0.037270 0.312589 11 6 0 -0.965132 2.496863 0.268806 12 1 0 -3.666388 2.167424 0.001680 13 1 0 -4.904464 0.036599 -0.302149 14 1 0 -0.574956 2.649518 1.293506 15 16 0 1.331076 1.340801 -0.522580 16 8 0 0.119936 2.494861 -0.666850 17 8 0 2.301984 1.772425 0.485956 18 1 0 -1.548035 3.390732 -0.032160 19 1 0 0.665536 0.002818 1.401642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395571 0.000000 3 C 2.429387 1.405439 0.000000 4 C 2.799098 2.428405 1.408553 0.000000 5 C 2.419855 2.797809 2.433497 1.400830 0.000000 6 C 1.399509 2.423230 2.808924 2.425032 1.396103 7 H 4.032480 2.644182 2.162132 3.428159 4.586348 8 H 1.089261 2.156051 3.415335 3.888357 3.406428 9 H 2.153864 1.088368 2.165076 3.416901 3.886158 10 C 3.785947 2.503877 1.483596 2.511793 3.794749 11 C 4.300567 3.799628 2.511165 1.502272 2.523655 12 H 3.406630 3.887274 3.420755 2.161657 1.089499 13 H 2.160774 3.408857 3.897345 3.411245 2.157676 14 H 4.855152 4.259502 2.948225 2.181545 3.202746 15 S 5.130824 4.009666 2.787800 3.133623 4.485406 16 O 4.926274 4.179290 2.858139 2.388645 3.544632 17 O 6.223783 5.051618 3.795812 4.087687 5.477435 18 H 4.846300 4.600697 3.440600 2.192073 2.680681 19 H 4.298410 3.078114 2.136311 2.971154 4.227102 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717674 0.000000 9 H 3.407314 2.406916 2.478074 0.000000 10 C 4.291748 1.105903 4.657994 2.715339 0.000000 11 C 3.805183 3.957820 5.389713 4.673573 2.897857 12 H 2.156221 5.545106 4.305093 4.975613 4.670985 13 H 1.088437 5.896571 2.487695 4.304351 5.380010 14 H 4.431485 4.137855 5.927427 5.048515 3.034923 15 S 5.327754 2.412780 6.081450 4.334656 1.841456 16 O 4.674788 3.618353 5.976897 4.863093 2.733733 17 O 6.403900 3.135632 7.179710 5.298859 2.602458 18 H 4.064190 5.010128 5.915062 5.555994 3.977628 19 H 4.762482 1.757404 5.145661 3.237848 1.112925 11 12 13 14 15 11 C 0.000000 12 H 2.734349 0.000000 13 H 4.679447 2.483055 0.000000 14 H 1.107046 3.384993 5.302650 0.000000 15 S 2.689860 5.092426 6.374284 2.940046 0.000000 16 O 1.432770 3.858808 5.605413 2.085615 1.679145 17 O 3.353508 6.001001 7.454334 3.114196 1.464959 18 H 1.108764 2.446435 4.752759 1.803793 3.568194 19 H 3.187893 5.040930 5.824856 2.924985 2.436344 16 17 18 19 16 O 0.000000 17 O 2.571422 0.000000 18 H 1.996884 4.208326 0.000000 19 H 3.284299 2.578362 4.293442 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 -2.998006 -0.931208 -0.162354 2 6 0 -1.724916 -1.489842 -0.040746 3 6 0 -0.605328 -0.665210 0.163618 4 6 0 -0.779403 0.731257 0.223600 5 6 0 -2.060251 1.284345 0.097718 6 6 0 -3.168654 0.455805 -0.086857 7 1 0 0.789633 -2.307259 -0.016865 8 1 0 -3.861652 -1.577168 -0.315136 9 1 0 -1.601597 -2.569758 -0.096572 10 6 0 0.737645 -1.266453 0.353325 11 6 0 0.426571 1.614596 0.372462 12 1 0 -2.192697 2.364864 0.141809 13 1 0 -4.163348 0.888323 -0.177440 14 1 0 0.853527 1.582348 1.393354 15 16 0 2.087404 -0.325030 -0.473013 16 8 0 1.418270 1.211326 -0.579766 17 8 0 3.157698 -0.325247 0.527275 18 1 0 0.234095 2.670715 0.095112 19 1 0 0.969873 -1.339962 1.439266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254968 0.6885738 0.5673144 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125089 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166731 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861601 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790848 Mulliken charges: 1 1 C -0.111164 2 C -0.207565 3 C 0.095701 4 C -0.100452 5 C -0.125089 6 C -0.166731 7 H 0.188638 8 H 0.145875 9 H 0.153590 10 C -0.611930 11 C -0.020731 12 H 0.148906 13 H 0.150859 14 H 0.138399 15 S 1.220339 16 O -0.558794 17 O -0.703584 18 H 0.154582 19 H 0.209152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053975 3 C 0.095701 4 C -0.100452 5 C 0.023816 6 C -0.015872 10 C -0.214140 11 C 0.272250 15 S 1.220339 16 O -0.558794 17 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9222 Z= -0.8325 Tot= 4.1607 N-N= 3.411009070775D+02 E-N=-6.104193558647D+02 KE=-3.436851067820D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1247611073,-1.187205211,-0.2396437728|C,-1.736 7001951,-1.2056490913,-0.0962408709|C,-1.0281416443,-0.007806407,0.099 6559548|C,-1.7313731384,1.2122874893,0.128942229|C,-3.1243654932,1.222 5401927,-0.0186777885|C,-3.8214061059,0.0257597693,-0.1946198338|H,0.8 973092997,-0.9821011831,-0.0352587091|H,-3.6675966753,-2.120205893,-0. 385688535|H,-1.2031411428,-2.1537119831,-0.1284171309|C,0.4397984466,- 0.0372697445,0.312588872|C,-0.9651322947,2.4968631077,0.2688057028|H,- 3.6663876899,2.1674236305,0.0016802197|H,-4.9044641642,0.0365986106,-0 .302149486|H,-0.5749564708,2.6495182129,1.2935059324|S,1.331076349,1.3 408006797,-0.5225795473|O,0.1199360453,2.4948606049,-0.6668504707|O,2. 3019840374,1.7724250079,0.4859557927|H,-1.5480351572,3.390731607,-0.03 21600236|H,0.6655362311,0.0028177907,1.4016423654||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789678|RMSD=4.356e-009|RMSF=1.481e-006|Dipole=- 1.2937668,-0.9462174,-0.3322265|PG=C01 [X(C8H8O2S1)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:58:56 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1247611073,-1.187205211,-0.2396437728 C,0,-1.7367001951,-1.2056490913,-0.0962408709 C,0,-1.0281416443,-0.007806407,0.0996559548 C,0,-1.7313731384,1.2122874893,0.128942229 C,0,-3.1243654932,1.2225401927,-0.0186777885 C,0,-3.8214061059,0.0257597693,-0.1946198338 H,0,0.8973092997,-0.9821011831,-0.0352587091 H,0,-3.6675966753,-2.120205893,-0.385688535 H,0,-1.2031411428,-2.1537119831,-0.1284171309 C,0,0.4397984466,-0.0372697445,0.312588872 C,0,-0.9651322947,2.4968631077,0.2688057028 H,0,-3.6663876899,2.1674236305,0.0016802197 H,0,-4.9044641642,0.0365986106,-0.302149486 H,0,-0.5749564708,2.6495182129,1.2935059324 S,0,1.331076349,1.3408006797,-0.5225795473 O,0,0.1199360453,2.4948606049,-0.6668504707 O,0,2.3019840374,1.7724250079,0.4859557927 H,0,-1.5480351572,3.390731607,-0.0321600236 H,0,0.6655362311,0.0028177907,1.4016423654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8762 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9086 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2982 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7406 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9593 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3046 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1267 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5445 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0406 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2071 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.714 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9399 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9003 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0478 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4053 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5122 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9027 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.246 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.753 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.5831 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5727 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9221 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3246 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7393 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9882 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.8269 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7827 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2403 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5535 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4126 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2503 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7503 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6644 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.623 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7165 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4624 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1981 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9745 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2468 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5265 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2522 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8343 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.932 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3793 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8543 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2889 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2327 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9559 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5122 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.5684 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.243 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0294 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8438 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7616 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1116 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.821 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1278 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9177 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4281 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6231 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8332 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7614 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5781 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1119 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5486 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 23.8315 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 137.4289 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 148.6022 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -97.8004 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -98.712 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 14.8854 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -63.2376 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 60.4128 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) 176.2766 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.679 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -82.1274 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 -3.124761 -1.187205 -0.239644 2 6 0 -1.736700 -1.205649 -0.096241 3 6 0 -1.028142 -0.007806 0.099656 4 6 0 -1.731373 1.212287 0.128942 5 6 0 -3.124365 1.222540 -0.018678 6 6 0 -3.821406 0.025760 -0.194620 7 1 0 0.897309 -0.982101 -0.035259 8 1 0 -3.667597 -2.120206 -0.385689 9 1 0 -1.203141 -2.153712 -0.128417 10 6 0 0.439798 -0.037270 0.312589 11 6 0 -0.965132 2.496863 0.268806 12 1 0 -3.666388 2.167424 0.001680 13 1 0 -4.904464 0.036599 -0.302149 14 1 0 -0.574956 2.649518 1.293506 15 16 0 1.331076 1.340801 -0.522580 16 8 0 0.119936 2.494861 -0.666850 17 8 0 2.301984 1.772425 0.485956 18 1 0 -1.548035 3.390732 -0.032160 19 1 0 0.665536 0.002818 1.401642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395571 0.000000 3 C 2.429387 1.405439 0.000000 4 C 2.799098 2.428405 1.408553 0.000000 5 C 2.419855 2.797809 2.433497 1.400830 0.000000 6 C 1.399509 2.423230 2.808924 2.425032 1.396103 7 H 4.032480 2.644182 2.162132 3.428159 4.586348 8 H 1.089261 2.156051 3.415335 3.888357 3.406428 9 H 2.153864 1.088368 2.165076 3.416901 3.886158 10 C 3.785947 2.503877 1.483596 2.511793 3.794749 11 C 4.300567 3.799628 2.511165 1.502272 2.523655 12 H 3.406630 3.887274 3.420755 2.161657 1.089499 13 H 2.160774 3.408857 3.897345 3.411245 2.157676 14 H 4.855152 4.259502 2.948225 2.181545 3.202746 15 S 5.130824 4.009666 2.787800 3.133623 4.485406 16 O 4.926274 4.179290 2.858139 2.388645 3.544632 17 O 6.223783 5.051618 3.795812 4.087687 5.477435 18 H 4.846300 4.600697 3.440600 2.192073 2.680681 19 H 4.298410 3.078114 2.136311 2.971154 4.227102 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717674 0.000000 9 H 3.407314 2.406916 2.478074 0.000000 10 C 4.291748 1.105903 4.657994 2.715339 0.000000 11 C 3.805183 3.957820 5.389713 4.673573 2.897857 12 H 2.156221 5.545106 4.305093 4.975613 4.670985 13 H 1.088437 5.896571 2.487695 4.304351 5.380010 14 H 4.431485 4.137855 5.927427 5.048515 3.034923 15 S 5.327754 2.412780 6.081450 4.334656 1.841456 16 O 4.674788 3.618353 5.976897 4.863093 2.733733 17 O 6.403900 3.135632 7.179710 5.298859 2.602458 18 H 4.064190 5.010128 5.915062 5.555994 3.977628 19 H 4.762482 1.757404 5.145661 3.237848 1.112925 11 12 13 14 15 11 C 0.000000 12 H 2.734349 0.000000 13 H 4.679447 2.483055 0.000000 14 H 1.107046 3.384993 5.302650 0.000000 15 S 2.689860 5.092426 6.374284 2.940046 0.000000 16 O 1.432770 3.858808 5.605413 2.085615 1.679145 17 O 3.353508 6.001001 7.454334 3.114196 1.464959 18 H 1.108764 2.446435 4.752759 1.803793 3.568194 19 H 3.187893 5.040930 5.824856 2.924985 2.436344 16 17 18 19 16 O 0.000000 17 O 2.571422 0.000000 18 H 1.996884 4.208326 0.000000 19 H 3.284299 2.578362 4.293442 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 -2.998006 -0.931208 -0.162354 2 6 0 -1.724916 -1.489842 -0.040746 3 6 0 -0.605328 -0.665210 0.163618 4 6 0 -0.779403 0.731257 0.223600 5 6 0 -2.060251 1.284345 0.097718 6 6 0 -3.168654 0.455805 -0.086857 7 1 0 0.789633 -2.307259 -0.016865 8 1 0 -3.861652 -1.577168 -0.315136 9 1 0 -1.601597 -2.569758 -0.096572 10 6 0 0.737645 -1.266453 0.353325 11 6 0 0.426571 1.614596 0.372462 12 1 0 -2.192697 2.364864 0.141809 13 1 0 -4.163348 0.888323 -0.177440 14 1 0 0.853527 1.582348 1.393354 15 16 0 2.087404 -0.325030 -0.473013 16 8 0 1.418270 1.211326 -0.579766 17 8 0 3.157698 -0.325247 0.527275 18 1 0 0.234095 2.670715 0.095112 19 1 0 0.969873 -1.339962 1.439266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254968 0.6885738 0.5673144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009070775 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\jjb215\downloads\Year 3\Elective Comp- Transition States\Method 3- Xylylene DA\xylylene_min_pm6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678060374E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125089 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861601 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790848 Mulliken charges: 1 1 C -0.111164 2 C -0.207565 3 C 0.095701 4 C -0.100452 5 C -0.125089 6 C -0.166732 7 H 0.188638 8 H 0.145875 9 H 0.153590 10 C -0.611930 11 C -0.020731 12 H 0.148906 13 H 0.150859 14 H 0.138399 15 S 1.220339 16 O -0.558794 17 O -0.703584 18 H 0.154582 19 H 0.209152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053975 3 C 0.095701 4 C -0.100452 5 C 0.023816 6 C -0.015872 10 C -0.214140 11 C 0.272250 15 S 1.220339 16 O -0.558794 17 O -0.703584 APT charges: 1 1 C -0.104366 2 C -0.271613 3 C 0.210349 4 C -0.146040 5 C -0.105648 6 C -0.263751 7 H 0.214069 8 H 0.181976 9 H 0.180916 10 C -0.820986 11 C 0.101584 12 H 0.173436 13 H 0.194150 14 H 0.108382 15 S 1.587647 16 O -0.760367 17 O -0.817156 18 H 0.129594 19 H 0.207802 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077610 2 C -0.090697 3 C 0.210349 4 C -0.146040 5 C 0.067788 6 C -0.069602 10 C -0.399115 11 C 0.339560 15 S 1.587647 16 O -0.760367 17 O -0.817156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9222 Z= -0.8325 Tot= 4.1607 N-N= 3.411009070775D+02 E-N=-6.104193558624D+02 KE=-3.436851067640D+01 Exact polarizability: 142.013 -3.484 102.856 8.203 -0.303 38.573 Approx polarizability: 106.386 -5.826 95.495 10.284 -0.279 30.852 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1618 -0.6925 -0.0744 0.6336 1.0169 1.1528 Low frequencies --- 46.1066 115.6913 147.1255 Diagonal vibrational polarizability: 36.8367312 35.4139911 54.2330473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1066 115.6913 147.1255 Red. masses -- 5.4267 4.9235 3.6118 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5100 3.4715 5.3373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6943 270.8180 296.5291 Red. masses -- 3.9001 4.8835 5.1600 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4646 3.1956 19.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1163 351.3928 431.1305 Red. masses -- 3.8788 4.5252 3.4633 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6006 13.1017 39.4197 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6611 468.6269 558.3093 Red. masses -- 3.0383 3.5948 4.0355 Frc consts -- 0.3555 0.4651 0.7411 IR Inten -- 9.9224 0.2464 5.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4882 643.4478 692.1980 Red. masses -- 5.4961 7.7068 4.5215 Frc consts -- 1.0837 1.8800 1.2764 IR Inten -- 5.6334 72.1963 23.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8494 798.4088 831.0033 Red. masses -- 4.8003 1.2224 5.2348 Frc consts -- 1.5607 0.4591 2.1299 IR Inten -- 26.7465 49.9954 8.1587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7665 881.2925 902.3487 Red. masses -- 1.7942 2.9492 1.4700 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.8225 5.0236 11.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1302 971.6026 984.8580 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7941 6.7443 0.6982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1816 1068.0043 1084.6777 Red. masses -- 1.8448 6.4770 2.4131 Frc consts -- 1.1942 4.3528 1.6728 IR Inten -- 78.9563 151.1411 78.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0162 1131.4033 1150.4757 Red. masses -- 2.5057 1.3014 1.4232 Frc consts -- 1.7994 0.9815 1.1099 IR Inten -- 7.1205 20.6094 8.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8470 1199.9499 1236.7655 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1025 54.9126 25.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9253 1265.1657 1268.5973 Red. masses -- 1.2916 1.2157 1.1292 Frc consts -- 1.1813 1.1465 1.0707 IR Inten -- 29.8632 18.2667 26.2072 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8695 1294.1344 1354.1112 Red. masses -- 1.8485 1.5701 4.1433 Frc consts -- 1.7645 1.5493 4.4762 IR Inten -- 24.4333 39.6036 5.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 -0.01 -0.15 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1799 1532.3148 1638.7734 Red. masses -- 4.9344 5.0437 10.4080 Frc consts -- 6.4560 6.9775 16.4686 IR Inten -- 14.7278 38.8916 4.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9103 2652.9740 2655.3167 Red. masses -- 10.9563 1.0843 1.0856 Frc consts -- 17.5725 4.4962 4.5098 IR Inten -- 16.7962 66.6190 88.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.03 0.32 46 47 48 A A A Frequencies -- 2719.9721 2734.2823 2747.4220 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5055 89.7910 13.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0932 2757.7812 2766.7510 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7256 213.2416 135.8828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.070742620.984533181.20091 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42550 0.68857 0.56731 Zero-point vibrational energy 356047.5 (Joules/Mol) 85.09739 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 166.45 211.68 340.55 389.65 (Kelvin) 426.64 490.79 505.58 620.30 641.21 674.25 803.28 832.31 925.78 995.92 1068.79 1148.73 1195.63 1241.33 1267.98 1298.28 1365.58 1397.92 1416.99 1508.10 1536.62 1560.61 1588.43 1627.84 1655.28 1664.44 1726.46 1779.43 1792.61 1820.29 1825.23 1831.37 1861.97 1948.26 2144.03 2204.66 2357.83 2373.85 3817.03 3820.40 3913.43 3934.02 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644603D-46 -46.190708 -106.358035 Total V=0 0.153475D+17 16.186039 37.269731 Vib (Bot) 0.844495D-60 -60.073403 -138.324122 Vib (Bot) 1 0.448521D+01 0.651783 1.500786 Vib (Bot) 2 0.176814D+01 0.247516 0.569926 Vib (Bot) 3 0.137934D+01 0.139671 0.321603 Vib (Bot) 4 0.829654D+00 -0.081103 -0.186746 Vib (Bot) 5 0.713323D+00 -0.146714 -0.337820 Vib (Bot) 6 0.642590D+00 -0.192066 -0.442248 Vib (Bot) 7 0.543961D+00 -0.264432 -0.608878 Vib (Bot) 8 0.524577D+00 -0.280191 -0.645163 Vib (Bot) 9 0.403787D+00 -0.393847 -0.906867 Vib (Bot) 10 0.386145D+00 -0.413250 -0.951543 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278839D+00 -0.554647 -1.277122 Vib (Bot) 13 0.263813D+00 -0.578703 -1.332514 Vib (V=0) 0.201068D+03 2.303343 5.303644 Vib (V=0) 1 0.501300D+01 0.700097 1.612034 Vib (V=0) 2 0.233747D+01 0.368747 0.849070 Vib (V=0) 3 0.196716D+01 0.293841 0.676593 Vib (V=0) 4 0.146867D+01 0.166925 0.384359 Vib (V=0) 5 0.137111D+01 0.137072 0.315620 Vib (V=0) 6 0.131420D+01 0.118662 0.273228 Vib (V=0) 7 0.123885D+01 0.093017 0.214180 Vib (V=0) 8 0.122469D+01 0.088028 0.202691 Vib (V=0) 9 0.114269D+01 0.057927 0.133381 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030395 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891623D+06 5.950181 13.700799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000664 -0.000000098 -0.000000698 2 6 -0.000001271 -0.000000192 0.000000641 3 6 0.000000505 -0.000000222 0.000001251 4 6 0.000000532 0.000000951 -0.000000104 5 6 0.000000627 -0.000000922 0.000000374 6 6 0.000000343 0.000001047 0.000000288 7 1 -0.000000822 0.000001722 0.000000403 8 1 -0.000000335 -0.000000183 0.000000027 9 1 0.000000330 0.000000112 -0.000000196 10 6 -0.000000066 -0.000004040 -0.000004447 11 6 -0.000003750 0.000003119 0.000003141 12 1 0.000000220 0.000000185 -0.000000178 13 1 -0.000000203 -0.000000038 -0.000000193 14 1 0.000000576 -0.000001459 -0.000001343 15 16 0.000000538 -0.000002788 -0.000000623 16 8 0.000000638 0.000003040 -0.000000850 17 8 0.000000220 0.000000954 0.000001076 18 1 0.000000296 -0.000002491 -0.000001155 19 1 0.000000957 0.000001303 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004447 RMS 0.000001480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002772 RMS 0.000000698 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38441 0.40295 Eigenvalues --- 0.48161 0.49196 0.52694 0.53117 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 68.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65589 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64718 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.10312 0.00000 0.00000 0.00001 0.00001 2.10314 R16 2.09201 0.00000 0.00000 -0.00001 -0.00001 2.09201 R17 2.70754 0.00000 0.00000 0.00001 0.00001 2.70755 R18 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 R19 3.17312 0.00000 0.00000 0.00001 0.00001 3.17314 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08056 0.00000 0.00000 0.00002 0.00002 2.08057 A12 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09335 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96184 0.00000 0.00000 0.00000 0.00000 1.96184 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82828 0.00000 0.00000 0.00001 0.00001 1.82830 A24 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A27 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97787 A28 1.91531 0.00000 0.00000 -0.00001 -0.00001 1.91530 A29 1.90220 0.00000 0.00000 0.00003 0.00003 1.90223 A30 1.79467 0.00000 0.00000 -0.00001 -0.00001 1.79466 A31 1.77644 0.00000 0.00000 0.00001 0.00001 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91207 0.00000 0.00000 -0.00002 -0.00002 1.91205 A34 2.08414 0.00000 0.00000 -0.00001 -0.00001 2.08414 D1 0.00437 0.00000 0.00000 -0.00001 -0.00001 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D4 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D5 0.01087 0.00000 0.00000 0.00000 0.00000 0.01087 D6 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D8 0.00346 0.00000 0.00000 -0.00001 -0.00001 0.00345 D9 -0.01701 0.00000 0.00000 0.00001 0.00001 -0.01700 D10 3.09354 0.00000 0.00000 0.00002 0.00002 3.09356 D11 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.03931 0.00000 0.00000 0.00001 0.00001 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08805 0.00000 0.00000 0.00000 0.00000 -3.08805 D15 -3.09585 0.00000 0.00000 -0.00002 -0.00002 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33665 0.00000 0.00000 0.00004 0.00004 0.33669 D18 2.46498 0.00000 0.00000 0.00005 0.00005 2.46502 D19 -1.69220 0.00000 0.00000 0.00002 0.00002 -1.69218 D20 -2.83637 0.00000 0.00000 0.00005 0.00005 -2.83632 D21 -0.70805 0.00000 0.00000 0.00006 0.00006 -0.70799 D22 1.41796 0.00000 0.00000 0.00004 0.00004 1.41800 D23 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D24 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 D25 3.10252 0.00000 0.00000 0.00000 0.00000 3.10252 D26 -0.03685 0.00000 0.00000 0.00001 0.00001 -0.03685 D27 -1.28842 0.00000 0.00000 0.00000 0.00000 -1.28842 D28 0.83999 0.00000 0.00000 -0.00002 -0.00002 0.83997 D29 2.82600 0.00000 0.00000 -0.00003 -0.00003 2.82597 D30 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 D31 -2.26235 0.00000 0.00000 -0.00002 -0.00002 -2.26237 D32 -0.27634 0.00000 0.00000 -0.00003 -0.00003 -0.27637 D33 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01328 D34 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D35 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D36 -0.00958 0.00000 0.00000 0.00000 0.00000 -0.00957 D37 0.41594 0.00000 0.00000 -0.00006 -0.00006 0.41587 D38 2.39859 0.00000 0.00000 -0.00008 -0.00008 2.39850 D39 2.59360 0.00000 0.00000 -0.00005 -0.00005 2.59354 D40 -1.70694 0.00000 0.00000 -0.00007 -0.00007 -1.70701 D41 -1.72285 0.00000 0.00000 -0.00005 -0.00005 -1.72290 D42 0.25980 0.00000 0.00000 -0.00007 -0.00007 0.25973 D43 -1.10371 0.00000 0.00000 0.00001 0.00001 -1.10369 D44 1.05440 0.00000 0.00000 0.00000 0.00000 1.05441 D45 3.07661 0.00000 0.00000 0.00003 0.00003 3.07664 D46 0.46564 0.00000 0.00000 0.00003 0.00003 0.46567 D47 -1.43339 0.00000 0.00000 0.00004 0.00004 -1.43336 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.887824D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8762 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2982 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7406 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3046 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0406 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2071 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.714 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9399 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0478 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4053 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5122 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9027 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.753 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5831 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5727 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9221 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3246 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7393 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9882 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.8269 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7827 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5535 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4126 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2503 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7503 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.623 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7165 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1981 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9745 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2468 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5265 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2522 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8343 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.932 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3793 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8543 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2889 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2327 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9559 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5122 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5684 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.243 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0294 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8438 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7616 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1116 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.821 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1278 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9177 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4281 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6231 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8332 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7614 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5781 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1119 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8315 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4289 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.6022 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8004 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.712 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8854 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2376 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4128 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2766 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.679 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.1247611073,-1.187205211,-0.2396437728|C,- 1.7367001951,-1.2056490913,-0.0962408709|C,-1.0281416443,-0.007806407, 0.0996559548|C,-1.7313731384,1.2122874893,0.128942229|C,-3.1243654932, 1.2225401927,-0.0186777885|C,-3.8214061059,0.0257597693,-0.1946198338| H,0.8973092997,-0.9821011831,-0.0352587091|H,-3.6675966753,-2.12020589 3,-0.385688535|H,-1.2031411428,-2.1537119831,-0.1284171309|C,0.4397984 466,-0.0372697445,0.312588872|C,-0.9651322947,2.4968631077,0.268805702 8|H,-3.6663876899,2.1674236305,0.0016802197|H,-4.9044641642,0.03659861 06,-0.302149486|H,-0.5749564708,2.6495182129,1.2935059324|S,1.33107634 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:59:01 2017.