Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7776. 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-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.97688 -1.13145 0.00033 C 1.65072 -1.55037 0.00028 C 0.58786 -0.61743 -0.00037 C 0.89312 0.75009 -0.00218 C 2.23956 1.16625 -0.00051 C 3.27581 0.23796 0.00056 H -0.92901 -1.8453 0.87294 H 3.78225 -1.86416 0.00032 H 1.42456 -2.61605 0.00065 C -0.78359 -1.17842 0.00031 C -0.1393 1.83634 -0.00916 H 2.47206 2.23088 -0.00043 H 4.31161 0.57069 0.00144 H -0.05454 2.46704 -0.91729 O -1.49572 1.38695 0.00085 S -2.24263 0.00054 0.01324 O -3.29752 -0.97124 -0.01766 H -0.05206 2.48139 0.88961 H -0.9333 -1.83664 -0.87847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.4012 estimate D2E/DX2 ! ! R7 R(3,10) 1.4817 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,11) 1.4986 estimate D2E/DX2 ! ! R10 R(5,6) 1.3912 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.1079 estimate D2E/DX2 ! ! R14 R(10,16) 1.8759 estimate D2E/DX2 ! ! R15 R(10,19) 1.1081 estimate D2E/DX2 ! ! R16 R(11,14) 1.1089 estimate D2E/DX2 ! ! R17 R(11,15) 1.429 estimate D2E/DX2 ! ! R18 R(11,18) 1.1097 estimate D2E/DX2 ! ! R19 R(15,16) 1.5749 estimate D2E/DX2 ! ! R20 R(16,17) 1.4346 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8447 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1741 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9812 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1938 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5121 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.2941 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6919 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4776 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8305 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.759 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.8718 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.369 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9702 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4947 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5351 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5403 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1222 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3375 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.4722 estimate D2E/DX2 ! ! A20 A(3,10,16) 118.8132 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.4614 estimate D2E/DX2 ! ! A22 A(7,10,16) 105.7113 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.4394 estimate D2E/DX2 ! ! A24 A(16,10,19) 105.8845 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3094 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.2111 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3091 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.9015 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0661 estimate D2E/DX2 ! ! A30 A(15,11,18) 104.5814 estimate D2E/DX2 ! ! A31 A(11,15,16) 136.6448 estimate D2E/DX2 ! ! A32 A(10,16,15) 100.6225 estimate D2E/DX2 ! ! A33 A(10,16,17) 98.3978 estimate D2E/DX2 ! ! A34 A(15,16,17) 160.8919 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0391 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9671 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.968 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0258 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0587 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.949 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9484 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0439 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0565 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9711 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9374 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.035 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1312 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.7183 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.8989 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.2516 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.1609 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.5211 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.8876 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.8686 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.5084 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.0829 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1139 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.909 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.7467 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.2304 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -118.5991 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.6585 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 119.4957 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 61.2551 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.4873 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -60.6501 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0175 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9749 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9946 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0022 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 0.72 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 178.8813 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 125.428 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -56.4106 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -124.1235 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 54.0379 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -0.2518 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.495 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.7652 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.3794 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -174.8152 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976880 -1.131453 0.000333 2 6 0 1.650715 -1.550372 0.000283 3 6 0 0.587857 -0.617432 -0.000370 4 6 0 0.893124 0.750086 -0.002184 5 6 0 2.239561 1.166247 -0.000510 6 6 0 3.275812 0.237962 0.000558 7 1 0 -0.929010 -1.845296 0.872937 8 1 0 3.782245 -1.864155 0.000315 9 1 0 1.424559 -2.616052 0.000653 10 6 0 -0.783585 -1.178416 0.000308 11 6 0 -0.139298 1.836342 -0.009156 12 1 0 2.472063 2.230883 -0.000425 13 1 0 4.311612 0.570685 0.001436 14 1 0 -0.054537 2.467035 -0.917285 15 8 0 -1.495717 1.386951 0.000848 16 16 0 -2.242631 0.000544 0.013237 17 8 0 -3.297516 -0.971242 -0.017664 18 1 0 -0.052060 2.481387 0.889607 19 1 0 -0.933301 -1.836637 -0.878467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390758 0.000000 3 C 2.443696 1.414229 0.000000 4 C 2.807532 2.421994 1.401177 0.000000 5 C 2.413103 2.779705 2.430974 1.409285 0.000000 6 C 1.401663 2.416419 2.820780 2.437105 1.391233 7 H 4.065340 2.739249 2.138037 3.289683 4.457818 8 H 1.088791 2.154502 3.429057 3.896317 3.400472 9 H 2.147961 1.089413 2.166692 3.407832 3.869110 10 C 3.760758 2.462553 1.481741 2.555480 3.825815 11 C 4.303308 3.830675 2.559265 1.498631 2.471451 12 H 3.400021 3.869432 3.415133 2.164673 1.089728 13 H 2.163050 3.402831 3.908705 3.423194 2.155944 14 H 4.793811 4.459750 3.281362 2.164113 2.792026 15 O 5.132883 4.304405 2.891165 2.472280 3.741793 16 S 5.340869 4.190901 2.897196 3.224129 4.631317 17 O 6.276467 4.982038 3.901487 4.530416 5.935350 18 H 4.797697 4.466030 3.286979 2.164733 2.788087 19 H 4.069286 2.744319 2.138092 3.285550 4.455915 6 7 8 9 10 6 C 0.000000 7 H 4.773001 0.000000 8 H 2.162260 4.791424 0.000000 9 H 3.401843 2.625687 2.474678 0.000000 10 C 4.299399 1.107862 4.617038 2.634900 0.000000 11 C 3.770662 3.867324 5.391870 4.719063 3.082850 12 H 2.148894 5.380083 4.299525 4.958835 4.714081 13 H 1.087928 5.836146 2.491722 4.300043 5.387057 14 H 4.111256 4.750347 5.858506 5.372905 3.829204 15 O 4.907919 3.395455 6.198917 4.955002 2.662375 16 S 5.523562 2.423182 6.306853 4.504999 1.875881 17 O 6.683648 2.677118 7.135869 5.000373 2.522517 18 H 4.110729 4.414692 5.863145 5.380941 3.836683 19 H 4.774231 1.751431 4.796810 2.634358 1.108113 11 12 13 14 15 11 C 0.000000 12 H 2.641012 0.000000 13 H 4.627375 2.477943 0.000000 14 H 1.108899 2.698167 4.848036 0.000000 15 O 1.428959 4.056538 5.864415 2.021522 0.000000 16 S 2.791893 5.215644 6.579005 3.425960 1.574852 17 O 4.225747 6.598632 7.763809 4.811235 2.967810 18 H 1.109715 2.688142 4.845747 1.806951 2.017877 19 H 3.857061 5.377005 5.837683 4.392644 3.388366 16 17 18 19 16 S 0.000000 17 O 1.434610 0.000000 18 H 3.423625 4.824601 0.000000 19 H 2.425843 2.660715 4.748474 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 -2.976880 -1.131453 -0.000228 2 6 0 -1.650715 -1.550372 -0.000103 3 6 0 -0.587857 -0.617432 0.000315 4 6 0 -0.893124 0.750086 0.001816 5 6 0 -2.239561 1.166247 0.000068 6 6 0 -3.275812 0.237962 -0.000767 7 1 0 0.928995 -1.845499 -0.872732 8 1 0 -3.782245 -1.864155 -0.000026 9 1 0 -1.424559 -2.616052 -0.000229 10 6 0 0.783585 -1.178416 -0.000256 11 6 0 0.139298 1.836344 0.008517 12 1 0 -2.472063 2.230883 -0.000261 13 1 0 -4.311612 0.570685 -0.001704 14 1 0 0.054553 2.467248 0.916501 15 8 0 1.495717 1.386951 -0.001405 16 16 0 2.242631 0.000541 -0.013484 17 8 0 3.297516 -0.971238 0.017625 18 1 0 0.052045 2.481180 -0.890394 19 1 0 0.933316 -1.836433 0.878670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3656099 0.6601427 0.5195150 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 337.7057961676 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) = -0.449065485637E-01 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9987 ********************************************************************** 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 -- -1.13029 -1.10986 -1.08292 -0.99780 -0.98587 Alpha occ. eigenvalues -- -0.92075 -0.86033 -0.81006 -0.78323 -0.69069 Alpha occ. eigenvalues -- -0.64811 -0.61564 -0.60244 -0.57949 -0.56354 Alpha occ. eigenvalues -- -0.54250 -0.53291 -0.52132 -0.50942 -0.50399 Alpha occ. eigenvalues -- -0.47135 -0.46184 -0.44865 -0.43571 -0.40384 Alpha occ. eigenvalues -- -0.39084 -0.35756 -0.34548 -0.30461 Alpha virt. eigenvalues -- -0.02544 0.00424 0.00803 0.03532 0.07385 Alpha virt. eigenvalues -- 0.09013 0.12961 0.13677 0.16423 0.16643 Alpha virt. eigenvalues -- 0.17368 0.17811 0.18020 0.18653 0.19131 Alpha virt. eigenvalues -- 0.19473 0.20228 0.20717 0.21009 0.21966 Alpha virt. eigenvalues -- 0.22316 0.22357 0.22936 0.29042 0.29672 Alpha virt. eigenvalues -- 0.30238 0.31138 0.32434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808570 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846521 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621046 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.043953 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860103 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538540 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.792864 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630091 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859382 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807996 Mulliken charges: 1 1 C -0.118014 2 C -0.210655 3 C 0.107435 4 C -0.099300 5 C -0.145048 6 C -0.164393 7 H 0.191430 8 H 0.144765 9 H 0.153479 10 C -0.621046 11 C -0.043953 12 H 0.145735 13 H 0.148542 14 H 0.139897 15 O -0.538540 16 S 1.207136 17 O -0.630091 18 H 0.140618 19 H 0.192004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026751 2 C -0.057176 3 C 0.107435 4 C -0.099300 5 C 0.000687 6 C -0.015851 10 C -0.237612 11 C 0.236561 15 O -0.538540 16 S 1.207136 17 O -0.630091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2182 Y= 0.6218 Z= -0.0479 Tot= 3.2781 N-N= 3.377057961676D+02 E-N=-6.038872978616D+02 KE=-3.439207245854D+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 -0.000026543 -0.000008005 0.000015063 2 6 0.000047479 -0.000002654 0.000056239 3 6 0.000100349 0.000011765 -0.000003151 4 6 -0.000165348 -0.000016542 -0.000131813 5 6 0.000062499 -0.000004682 -0.000006878 6 6 -0.000039467 0.000027850 0.000023066 7 1 0.000024379 -0.000039690 0.000075344 8 1 0.000002736 0.000019295 0.000003136 9 1 -0.000005337 0.000006302 -0.000000874 10 6 -0.000133757 0.000041830 -0.000085217 11 6 0.000075979 -0.000154737 -0.000119593 12 1 -0.000000354 -0.000008390 -0.000013788 13 1 -0.000002022 -0.000017006 -0.000002475 14 1 -0.000028418 0.000056325 -0.000119431 15 8 -0.000038980 0.000107002 0.000069669 16 16 -0.000091483 -0.000296618 0.001236174 17 8 0.000203720 0.000217576 -0.000862285 18 1 0.000008830 -0.000004762 -0.000125310 19 1 0.000005739 0.000065141 -0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236174 RMS 0.000216078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610904 RMS 0.000083064 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00668 0.01188 0.01465 0.01626 0.01741 Eigenvalues --- 0.02028 0.02049 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02418 0.03768 0.05271 0.06451 Eigenvalues --- 0.07244 0.10986 0.11567 0.12273 0.12891 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21055 Eigenvalues --- 0.22000 0.22488 0.23207 0.23996 0.24547 Eigenvalues --- 0.24805 0.25000 0.32014 0.32630 0.32717 Eigenvalues --- 0.32801 0.32827 0.33762 0.34844 0.34881 Eigenvalues --- 0.34953 0.35053 0.39848 0.40770 0.40837 Eigenvalues --- 0.43914 0.45011 0.45971 0.46890 0.55108 Eigenvalues --- 1.03153 RFO step: Lambda=-2.16788640D-05 EMin= 6.68252866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00214449 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00003 0.00000 -0.00007 -0.00007 2.62808 R2 2.64876 -0.00002 0.00000 -0.00005 -0.00005 2.64871 R3 2.05752 -0.00001 0.00000 -0.00003 -0.00003 2.05748 R4 2.67251 0.00001 0.00000 0.00002 0.00002 2.67253 R5 2.05869 -0.00001 0.00000 -0.00001 -0.00001 2.05868 R6 2.64784 -0.00005 0.00000 -0.00012 -0.00012 2.64772 R7 2.80008 0.00003 0.00000 0.00008 0.00008 2.80017 R8 2.66316 0.00003 0.00000 0.00008 0.00008 2.66324 R9 2.83200 -0.00007 0.00000 -0.00024 -0.00025 2.83176 R10 2.62905 -0.00004 0.00000 -0.00009 -0.00009 2.62896 R11 2.05929 -0.00001 0.00000 -0.00002 -0.00002 2.05926 R12 2.05589 -0.00001 0.00000 -0.00002 -0.00002 2.05587 R13 2.09356 0.00008 0.00000 0.00024 0.00024 2.09380 R14 3.54490 -0.00008 0.00000 -0.00032 -0.00032 3.54458 R15 2.09403 -0.00003 0.00000 -0.00010 -0.00010 2.09393 R16 2.09551 0.00013 0.00000 0.00039 0.00039 2.09591 R17 2.70034 -0.00003 0.00000 -0.00007 -0.00007 2.70027 R18 2.09706 -0.00010 0.00000 -0.00032 -0.00032 2.09674 R19 2.97604 0.00001 0.00000 0.00003 0.00004 2.97607 R20 2.71102 -0.00028 0.00000 -0.00027 -0.00027 2.71075 A1 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A2 2.09743 0.00002 0.00000 0.00010 0.00010 2.09754 A3 2.09407 -0.00002 0.00000 -0.00010 -0.00010 2.09396 A4 2.11523 -0.00001 0.00000 -0.00005 -0.00005 2.11518 A5 2.08588 0.00001 0.00000 0.00007 0.00007 2.08595 A6 2.08208 0.00000 0.00000 -0.00002 -0.00002 2.08206 A7 2.07156 0.00002 0.00000 0.00008 0.00008 2.07165 A8 2.03292 0.00004 0.00000 0.00015 0.00015 2.03307 A9 2.17870 -0.00006 0.00000 -0.00024 -0.00024 2.17847 A10 2.09019 -0.00002 0.00000 -0.00007 -0.00006 2.09012 A11 2.16197 0.00006 0.00000 0.00020 0.00019 2.16216 A12 2.03102 -0.00004 0.00000 -0.00013 -0.00013 2.03090 A13 2.11133 0.00000 0.00000 -0.00001 -0.00001 2.11132 A14 2.08558 0.00000 0.00000 0.00001 0.00001 2.08559 A15 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08628 A16 2.08637 0.00001 0.00000 0.00004 0.00004 2.08641 A17 2.09653 -0.00002 0.00000 -0.00012 -0.00012 2.09641 A18 2.10028 0.00001 0.00000 0.00008 0.00008 2.10036 A19 1.92810 0.00002 0.00000 -0.00018 -0.00018 1.92792 A20 2.07368 0.00000 0.00000 0.00003 0.00004 2.07372 A21 1.92792 -0.00006 0.00000 -0.00018 -0.00018 1.92773 A22 1.84501 -0.00001 0.00000 0.00006 0.00006 1.84507 A23 1.82281 0.00003 0.00000 0.00039 0.00039 1.82320 A24 1.84803 0.00002 0.00000 -0.00006 -0.00006 1.84798 A25 1.94272 0.00002 0.00000 -0.00002 -0.00002 1.94269 A26 2.01081 0.00004 0.00000 0.00014 0.00014 2.01095 A27 1.94271 0.00000 0.00000 0.00025 0.00025 1.94296 A28 1.83088 -0.00004 0.00000 -0.00053 -0.00053 1.83035 A29 1.90356 -0.00002 0.00000 -0.00024 -0.00024 1.90332 A30 1.82529 0.00000 0.00000 0.00036 0.00036 1.82565 A31 2.38490 -0.00011 0.00000 -0.00036 -0.00035 2.38455 A32 1.75619 0.00007 0.00000 0.00023 0.00021 1.75640 A33 1.71737 0.00006 0.00000 0.00004 0.00000 1.71736 A34 2.80809 -0.00015 0.00000 -0.00099 -0.00103 2.80706 D1 0.00068 -0.00001 0.00000 -0.00036 -0.00036 0.00032 D2 -3.14102 -0.00001 0.00000 -0.00028 -0.00028 -3.14130 D3 -3.14103 -0.00001 0.00000 -0.00012 -0.00012 -3.14115 D4 0.00045 0.00000 0.00000 -0.00004 -0.00004 0.00041 D5 -0.00102 0.00001 0.00000 0.00034 0.00034 -0.00068 D6 3.14070 0.00001 0.00000 0.00025 0.00025 3.14095 D7 3.14069 0.00000 0.00000 0.00010 0.00010 3.14079 D8 -0.00077 0.00000 0.00000 0.00001 0.00001 -0.00076 D9 0.00099 0.00000 0.00000 -0.00022 -0.00022 0.00077 D10 -3.14109 -0.00001 0.00000 0.00009 0.00009 -3.14100 D11 -3.14050 0.00000 0.00000 -0.00030 -0.00030 -3.14080 D12 0.00061 -0.00001 0.00000 0.00001 0.00001 0.00062 D13 -0.00229 0.00001 0.00000 0.00082 0.00081 -0.00148 D14 3.13668 0.00003 0.00000 0.00264 0.00264 3.13931 D15 3.13983 0.00003 0.00000 0.00047 0.00048 3.14030 D16 -0.00439 0.00005 0.00000 0.00230 0.00230 -0.00209 D17 0.99765 -0.00004 0.00000 -0.00268 -0.00268 0.99496 D18 3.13323 -0.00004 0.00000 -0.00274 -0.00274 3.13050 D19 -1.01033 -0.00006 0.00000 -0.00295 -0.00295 -1.01328 D20 -2.14446 -0.00006 0.00000 -0.00235 -0.00235 -2.14681 D21 -0.00887 -0.00006 0.00000 -0.00240 -0.00241 -0.01128 D22 2.13075 -0.00008 0.00000 -0.00261 -0.00262 2.12813 D23 0.00199 -0.00002 0.00000 -0.00085 -0.00085 0.00114 D24 -3.14000 -0.00001 0.00000 -0.00018 -0.00018 -3.14019 D25 -3.13717 -0.00004 0.00000 -0.00254 -0.00254 -3.13971 D26 0.00402 -0.00002 0.00000 -0.00187 -0.00187 0.00215 D27 -2.06995 0.00002 0.00000 0.00068 0.00068 -2.06926 D28 0.01149 0.00000 0.00000 0.00007 0.00007 0.01156 D29 2.08559 0.00003 0.00000 0.00083 0.00083 2.08643 D30 1.06910 0.00003 0.00000 0.00244 0.00244 1.07155 D31 -3.13264 0.00002 0.00000 0.00184 0.00184 -3.13081 D32 -1.05854 0.00004 0.00000 0.00260 0.00260 -1.05595 D33 -0.00031 0.00001 0.00000 0.00026 0.00026 -0.00004 D34 3.14115 0.00001 0.00000 0.00035 0.00035 3.14151 D35 -3.14150 0.00000 0.00000 -0.00040 -0.00040 3.14128 D36 -0.00004 0.00000 0.00000 -0.00031 -0.00031 -0.00035 D37 0.01257 0.00002 0.00000 0.00038 0.00039 0.01295 D38 3.12207 -0.00018 0.00000 -0.00733 -0.00734 3.11473 D39 2.18913 0.00004 0.00000 0.00021 0.00022 2.18935 D40 -0.98455 -0.00016 0.00000 -0.00750 -0.00751 -0.99206 D41 -2.16636 0.00008 0.00000 0.00065 0.00065 -2.16571 D42 0.94314 -0.00013 0.00000 -0.00706 -0.00707 0.93607 D43 -0.00439 -0.00005 0.00000 -0.00268 -0.00268 -0.00707 D44 2.13794 -0.00003 0.00000 -0.00301 -0.00301 2.13493 D45 -2.14266 -0.00007 0.00000 -0.00334 -0.00334 -2.14600 D46 -0.00662 0.00004 0.00000 0.00225 0.00225 -0.00437 D47 -3.05110 0.00061 0.00000 0.02538 0.02537 -3.02573 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.014087 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-1.085020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976893 -1.131437 0.001195 2 6 0 1.650804 -1.550473 0.001275 3 6 0 0.587895 -0.617575 -0.000406 4 6 0 0.892972 0.749917 -0.003115 5 6 0 2.239422 1.166175 -0.002299 6 6 0 3.275688 0.237983 -0.000191 7 1 0 -0.928193 -1.846659 0.872546 8 1 0 3.782392 -1.863966 0.002090 9 1 0 1.424681 -2.616151 0.002633 10 6 0 -0.783647 -1.178426 0.000643 11 6 0 -0.139299 1.836148 -0.007938 12 1 0 2.471868 2.230810 -0.003085 13 1 0 4.311485 0.570678 0.000342 14 1 0 -0.056946 2.466373 -0.916865 15 8 0 -1.495750 1.387054 0.005271 16 16 0 -2.242464 0.000510 0.016757 17 8 0 -3.297232 -0.970781 -0.025119 18 1 0 -0.049682 2.481893 0.889881 19 1 0 -0.934112 -1.835007 -0.879162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390720 0.000000 3 C 2.443638 1.414241 0.000000 4 C 2.807532 2.422008 1.401111 0.000000 5 C 2.413068 2.779687 2.430907 1.409325 0.000000 6 C 1.401639 2.416365 2.820675 2.437092 1.391184 7 H 4.064541 2.738260 2.138041 3.290233 4.458285 8 H 1.088774 2.154517 3.429039 3.896301 3.400373 9 H 2.147962 1.089405 2.166686 3.407808 3.869085 10 C 3.760834 2.462717 1.481784 2.555303 3.825717 11 C 4.303173 3.830634 2.559223 1.498501 2.471277 12 H 3.399967 3.869401 3.415063 2.164707 1.089715 13 H 2.162946 3.402720 3.908589 3.423211 2.155939 14 H 4.794919 4.460318 3.281227 2.164140 2.792892 15 O 5.132967 4.304635 2.891391 2.472247 3.741705 16 S 5.340715 4.190863 2.897112 3.223812 4.631030 17 O 6.276236 4.981947 3.901227 4.529801 5.934782 18 H 4.796465 4.465563 3.287220 2.164667 2.786951 19 H 4.070135 2.745528 2.137957 3.284437 4.455031 6 7 8 9 10 6 C 0.000000 7 H 4.772842 0.000000 8 H 2.162162 4.790366 0.000000 9 H 3.401810 2.623906 2.474790 0.000000 10 C 4.299351 1.107991 4.617216 2.635104 0.000000 11 C 3.770455 3.867903 5.391717 4.719016 3.082679 12 H 2.148836 5.380790 4.299383 4.958797 4.713945 13 H 1.087917 5.835966 2.491473 4.299945 5.386998 14 H 4.112476 4.750085 5.859764 5.373336 3.828116 15 O 4.907852 3.395760 6.199026 4.955257 2.662479 16 S 5.523286 2.423163 6.306773 4.505005 1.875712 17 O 6.683188 2.680543 7.135797 5.000447 2.522278 18 H 4.109191 4.416837 5.861695 5.380614 3.837627 19 H 4.774128 1.751757 4.798214 2.636599 1.108060 11 12 13 14 15 11 C 0.000000 12 H 2.640828 0.000000 13 H 4.627199 2.477951 0.000000 14 H 1.109105 2.699144 4.849548 0.000000 15 O 1.428922 4.056351 5.864339 2.021242 0.000000 16 S 2.791680 5.215319 6.578725 3.424707 1.574871 17 O 4.225125 6.597968 7.763332 4.807150 2.967431 18 H 1.109548 2.686754 4.843945 1.806827 2.017999 19 H 3.855923 5.375787 5.837563 4.390070 3.388117 16 17 18 19 16 S 0.000000 17 O 1.434467 0.000000 18 H 3.424602 4.827500 0.000000 19 H 2.425610 2.657181 4.748406 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 -2.976947 -1.131219 -0.001415 2 6 0 -1.650890 -1.550352 -0.001679 3 6 0 -0.587911 -0.617533 0.000330 4 6 0 -0.892887 0.749979 0.003558 5 6 0 -2.239306 1.166338 0.002925 6 6 0 -3.275641 0.238223 0.000489 7 1 0 0.928068 -1.846403 -0.873111 8 1 0 -3.782501 -1.863688 -0.002568 9 1 0 -1.424845 -2.616046 -0.003439 10 6 0 0.783589 -1.178485 -0.000955 11 6 0 0.139465 1.836132 0.008766 12 1 0 -2.471673 2.230990 0.004113 13 1 0 -4.311414 0.570995 0.000102 14 1 0 0.057176 2.466023 0.917931 15 8 0 1.495882 1.386943 -0.004637 16 16 0 2.242493 0.000348 -0.016657 17 8 0 3.297190 -0.971037 0.024834 18 1 0 0.049878 2.482220 -0.888808 19 1 0 0.934023 -1.835408 0.878601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657293 0.6601923 0.5195610 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 337.7123758083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000014 0.000029 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) = -0.449305249384E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019156 -0.000038914 -0.000015723 2 6 0.000016569 -0.000010282 0.000040599 3 6 0.000048659 -0.000015186 0.000037465 4 6 -0.000072610 -0.000010516 -0.000015212 5 6 0.000047488 0.000009085 0.000029987 6 6 -0.000006666 0.000045338 0.000001670 7 1 0.000002781 0.000003623 0.000008476 8 1 0.000004170 0.000003082 0.000010270 9 1 -0.000005703 0.000002768 -0.000002257 10 6 -0.000043870 0.000013705 -0.000073201 11 6 0.000026510 -0.000062120 -0.000547046 12 1 -0.000001399 -0.000000164 -0.000025556 13 1 0.000005480 -0.000004073 -0.000004821 14 1 0.000032594 0.000042262 -0.000058775 15 8 -0.000034893 0.000106509 0.000118233 16 16 -0.000059555 -0.000219079 0.001666370 17 8 0.000080300 0.000129951 -0.001102747 18 1 -0.000036086 -0.000003815 -0.000049875 19 1 0.000015388 0.000007824 -0.000017857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666370 RMS 0.000278983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787990 RMS 0.000096134 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.40D-05 DEPred=-1.09D-05 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 5.0454D-01 9.1169D-02 Trust test= 2.21D+00 RLast= 3.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- -0.00719 0.00665 0.01173 0.01302 0.01625 Eigenvalues --- 0.01701 0.02016 0.02044 0.02067 0.02129 Eigenvalues --- 0.02133 0.02165 0.03752 0.04897 0.06434 Eigenvalues --- 0.07240 0.10977 0.11444 0.12254 0.12798 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.20955 Eigenvalues --- 0.22000 0.22481 0.23182 0.23953 0.24403 Eigenvalues --- 0.24560 0.24821 0.31720 0.32410 0.32672 Eigenvalues --- 0.32764 0.32809 0.33760 0.34843 0.34880 Eigenvalues --- 0.34950 0.35051 0.39829 0.40768 0.40827 Eigenvalues --- 0.43900 0.44864 0.45969 0.46852 0.55061 Eigenvalues --- 1.02235 Use linear search instead of GDIIS. RFO step: Lambda=-7.29955005D-03 EMin=-7.18616711D-03 I= 1 Eig= -7.19D-03 Dot1= 5.46D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.46D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.95D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02053979 RMS(Int)= 0.03163543 Iteration 2 RMS(Cart)= 0.01545218 RMS(Int)= 0.00891612 Iteration 3 RMS(Cart)= 0.00594905 RMS(Int)= 0.00340247 Iteration 4 RMS(Cart)= 0.00024910 RMS(Int)= 0.00339681 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00339681 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00339681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62808 -0.00001 0.00000 0.00008 0.00021 2.62829 R2 2.64871 0.00004 0.00000 0.00258 0.00268 2.65139 R3 2.05748 0.00000 0.00000 0.00032 0.00032 2.05780 R4 2.67253 0.00001 0.00000 0.00015 0.00018 2.67271 R5 2.05868 0.00000 0.00000 -0.00001 -0.00001 2.05867 R6 2.64772 0.00001 0.00000 0.00097 -0.00171 2.64600 R7 2.80017 0.00001 0.00000 0.00046 0.00011 2.80027 R8 2.66324 0.00004 0.00000 0.00192 0.00179 2.66503 R9 2.83176 0.00001 0.00000 0.00197 -0.00062 2.83114 R10 2.62896 -0.00001 0.00000 0.00028 0.00025 2.62920 R11 2.05926 0.00000 0.00000 0.00015 0.00015 2.05941 R12 2.05587 0.00000 0.00000 0.00046 0.00046 2.05632 R13 2.09380 0.00000 0.00000 -0.00154 -0.00154 2.09226 R14 3.54458 -0.00002 0.00000 0.00104 0.00352 3.54810 R15 2.09393 0.00001 0.00000 0.00138 0.00138 2.09531 R16 2.09591 0.00007 0.00000 0.00308 0.00308 2.09899 R17 2.70027 0.00001 0.00000 0.00152 0.00157 2.70184 R18 2.09674 -0.00005 0.00000 -0.00128 -0.00128 2.09546 R19 2.97607 0.00006 0.00000 0.00286 0.00494 2.98102 R20 2.71075 -0.00011 0.00000 -0.00091 -0.00091 2.70984 A1 2.09168 0.00000 0.00000 0.00000 -0.00007 2.09161 A2 2.09754 0.00000 0.00000 0.00007 0.00011 2.09765 A3 2.09396 -0.00001 0.00000 -0.00007 -0.00004 2.09392 A4 2.11518 0.00000 0.00000 -0.00043 -0.00057 2.11461 A5 2.08595 0.00001 0.00000 0.00093 0.00100 2.08694 A6 2.08206 0.00000 0.00000 -0.00050 -0.00044 2.08162 A7 2.07165 0.00002 0.00000 0.00120 0.00112 2.07277 A8 2.03307 0.00001 0.00000 0.00008 0.00059 2.03367 A9 2.17847 -0.00003 0.00000 -0.00128 -0.00193 2.17654 A10 2.09012 -0.00002 0.00000 -0.00072 0.00029 2.09042 A11 2.16216 0.00004 0.00000 0.00099 -0.00195 2.16021 A12 2.03090 -0.00002 0.00000 -0.00027 0.00155 2.03245 A13 2.11132 0.00000 0.00000 -0.00019 -0.00068 2.11064 A14 2.08559 0.00000 0.00000 -0.00020 0.00001 2.08560 A15 2.08628 0.00000 0.00000 0.00039 0.00060 2.08688 A16 2.08641 0.00000 0.00000 0.00015 -0.00009 2.08633 A17 2.09641 -0.00001 0.00000 -0.00025 -0.00014 2.09627 A18 2.10036 0.00000 0.00000 0.00010 0.00022 2.10058 A19 1.92792 0.00005 0.00000 0.00125 0.00118 1.92910 A20 2.07372 -0.00001 0.00000 -0.00007 0.00517 2.07889 A21 1.92773 -0.00006 0.00000 -0.00307 -0.00594 1.92180 A22 1.84507 -0.00004 0.00000 -0.00800 -0.01032 1.83475 A23 1.82320 0.00001 0.00000 0.00081 0.00133 1.82453 A24 1.84798 0.00006 0.00000 0.00930 0.00830 1.85628 A25 1.94269 0.00001 0.00000 0.00343 0.00433 1.94702 A26 2.01095 0.00002 0.00000 0.00116 0.00031 2.01126 A27 1.94296 0.00000 0.00000 -0.00292 -0.00359 1.93936 A28 1.83035 0.00004 0.00000 0.01632 0.01671 1.84706 A29 1.90332 -0.00001 0.00000 -0.00194 -0.00194 1.90138 A30 1.82565 -0.00006 0.00000 -0.01628 -0.01625 1.80940 A31 2.38455 -0.00009 0.00000 -0.00386 0.00328 2.38783 A32 1.75640 0.00006 0.00000 0.00212 -0.00813 1.74827 A33 1.71736 0.00013 0.00000 0.00597 -0.01874 1.69862 A34 2.80706 -0.00023 0.00000 -0.02870 -0.04141 2.76566 D1 0.00032 -0.00001 0.00000 -0.00154 -0.00168 -0.00136 D2 -3.14130 -0.00001 0.00000 -0.00721 -0.00730 3.13458 D3 -3.14115 0.00000 0.00000 -0.00109 -0.00117 3.14086 D4 0.00041 -0.00001 0.00000 -0.00676 -0.00680 -0.00638 D5 -0.00068 0.00000 0.00000 0.00282 0.00275 0.00207 D6 3.14095 0.00001 0.00000 0.00615 0.00619 -3.13604 D7 3.14079 0.00000 0.00000 0.00236 0.00225 -3.14015 D8 -0.00076 0.00001 0.00000 0.00569 0.00568 0.00492 D9 0.00077 0.00000 0.00000 -0.00150 -0.00120 -0.00043 D10 -3.14100 -0.00002 0.00000 -0.02174 -0.02207 3.12012 D11 -3.14080 0.00001 0.00000 0.00415 0.00440 -3.13640 D12 0.00062 -0.00002 0.00000 -0.01608 -0.01646 -0.01584 D13 -0.00148 0.00000 0.00000 0.00324 0.00298 0.00150 D14 3.13931 -0.00001 0.00000 -0.01210 -0.01249 3.12682 D15 3.14030 0.00003 0.00000 0.02530 0.02569 -3.11719 D16 -0.00209 0.00002 0.00000 0.00996 0.01022 0.00812 D17 0.99496 -0.00003 0.00000 -0.02655 -0.02773 0.96723 D18 3.13050 -0.00006 0.00000 -0.03661 -0.03693 3.09356 D19 -1.01328 -0.00004 0.00000 -0.02647 -0.02657 -1.03985 D20 -2.14681 -0.00006 0.00000 -0.04817 -0.04998 -2.19680 D21 -0.01128 -0.00009 0.00000 -0.05822 -0.05918 -0.07046 D22 2.12813 -0.00007 0.00000 -0.04808 -0.04882 2.07932 D23 0.00114 0.00000 0.00000 -0.00201 -0.00194 -0.00080 D24 -3.14019 -0.00002 0.00000 -0.01526 -0.01523 3.12776 D25 -3.13971 0.00001 0.00000 0.01221 0.01243 -3.12728 D26 0.00215 -0.00001 0.00000 -0.00104 -0.00087 0.00128 D27 -2.06926 0.00000 0.00000 0.01881 0.01880 -2.05046 D28 0.01156 0.00006 0.00000 0.04368 0.04445 0.05601 D29 2.08643 0.00001 0.00000 0.02094 0.02078 2.10721 D30 1.07155 -0.00002 0.00000 0.00395 0.00380 1.07535 D31 -3.13081 0.00005 0.00000 0.02881 0.02945 -3.10136 D32 -1.05595 -0.00001 0.00000 0.00608 0.00578 -1.05016 D33 -0.00004 0.00000 0.00000 -0.00106 -0.00096 -0.00100 D34 3.14151 0.00000 0.00000 -0.00440 -0.00441 3.13710 D35 3.14128 0.00001 0.00000 0.01219 0.01235 -3.12956 D36 -0.00035 0.00001 0.00000 0.00885 0.00890 0.00855 D37 0.01295 0.00007 0.00000 0.04713 0.04728 0.06024 D38 3.11473 -0.00021 0.00000 -0.12822 -0.13319 2.98154 D39 2.18935 0.00009 0.00000 0.04185 0.04369 2.23303 D40 -0.99206 -0.00019 0.00000 -0.13350 -0.13679 -1.12885 D41 -2.16571 0.00010 0.00000 0.04326 0.04426 -2.12144 D42 0.93607 -0.00018 0.00000 -0.13209 -0.13621 0.79986 D43 -0.00707 -0.00009 0.00000 -0.05080 -0.05275 -0.05983 D44 2.13493 -0.00004 0.00000 -0.03382 -0.03461 2.10032 D45 -2.14600 -0.00006 0.00000 -0.03601 -0.03682 -2.18282 D46 -0.00437 0.00002 0.00000 0.00646 0.00788 0.00351 D47 -3.02573 0.00079 0.00000 0.52813 0.51910 -2.50663 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.260220 0.001800 NO RMS Displacement 0.036656 0.001200 NO Predicted change in Energy=-1.675515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975787 -1.132909 0.004067 2 6 0 1.649389 -1.550952 0.021902 3 6 0 0.587631 -0.616603 0.025665 4 6 0 0.892670 0.749898 0.011573 5 6 0 2.239859 1.166514 -0.007793 6 6 0 3.275672 0.237628 -0.012196 7 1 0 -0.925832 -1.872902 0.864453 8 1 0 3.780958 -1.866047 0.002107 9 1 0 1.421439 -2.616223 0.027845 10 6 0 -0.785020 -1.174816 0.016695 11 6 0 -0.141359 1.833893 -0.004544 12 1 0 2.472015 2.231022 -0.031826 13 1 0 4.311817 0.569480 -0.031407 14 1 0 -0.074505 2.447963 -0.927683 15 8 0 -1.496747 1.384558 0.067640 16 16 0 -2.248716 -0.001795 0.099744 17 8 0 -3.273733 -0.969635 -0.162821 18 1 0 -0.038003 2.497746 0.877617 19 1 0 -0.936548 -1.799752 -0.886583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390830 0.000000 3 C 2.443425 1.414338 0.000000 4 C 2.807917 2.422115 1.400204 0.000000 5 C 2.414348 2.781035 2.431148 1.410271 0.000000 6 C 1.403057 2.417640 2.820764 2.437557 1.391314 7 H 4.063309 2.728609 2.138323 3.303548 4.474423 8 H 1.088943 2.154824 3.429140 3.896854 3.401692 9 H 2.148670 1.089402 2.166499 3.407437 3.870423 10 C 3.761062 2.463301 1.481842 2.553271 3.825221 11 C 4.303323 3.829446 2.556808 1.498172 2.472975 12 H 3.401633 3.870779 3.415138 2.165628 1.089794 13 H 2.164340 3.404057 3.908914 3.424174 2.156390 14 H 4.795319 4.457000 3.277020 2.168192 2.800820 15 O 5.132762 4.303195 2.889817 2.472903 3.743723 16 S 5.346400 4.195374 2.903160 3.231272 4.639376 17 O 6.253879 4.960764 3.882048 4.510667 5.914970 18 H 4.798716 4.468948 3.288831 2.161286 2.782946 19 H 4.067468 2.752147 2.134283 3.263960 4.434024 6 7 8 9 10 6 C 0.000000 7 H 4.782833 0.000000 8 H 2.163555 4.785140 0.000000 9 H 3.403564 2.600407 2.476037 0.000000 10 C 4.299425 1.107179 4.618027 2.635572 0.000000 11 C 3.771501 3.887272 5.392047 4.716663 3.076862 12 H 2.149388 5.402857 4.301216 4.960146 4.712787 13 H 1.088160 5.848142 2.492936 4.301918 5.387266 14 H 4.116720 4.754617 5.860017 5.366271 3.810670 15 O 4.908952 3.401750 6.198783 4.952135 2.656981 16 S 5.530707 2.415749 6.312047 4.506710 1.877572 17 O 6.661447 2.717319 7.113327 4.979181 2.503601 18 H 4.108570 4.459930 5.864612 5.385607 3.845378 19 H 4.760070 1.752596 4.800941 2.657612 1.108791 11 12 13 14 15 11 C 0.000000 12 H 2.643516 0.000000 13 H 4.629281 2.479031 0.000000 14 H 1.110737 2.708208 4.855083 0.000000 15 O 1.429752 4.059245 5.866309 2.035748 0.000000 16 S 2.796708 5.223799 6.586664 3.432799 1.577486 17 O 4.206731 6.578372 7.741235 4.743422 2.958550 18 H 1.108870 2.682987 4.844117 1.806355 2.005787 19 H 3.822786 5.347527 5.821505 4.334500 3.371083 16 17 18 19 16 S 0.000000 17 O 1.433986 0.000000 18 H 3.426374 4.855429 0.000000 19 H 2.434599 2.583672 4.731625 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 -2.976153 -1.130413 -0.005302 2 6 0 -1.650030 -1.549158 -0.026759 3 6 0 -0.587636 -0.615547 -0.020292 4 6 0 -0.891752 0.750943 0.007778 5 6 0 -2.238669 1.168259 0.030740 6 6 0 -3.275115 0.240088 0.024983 7 1 0 0.925423 -1.864137 -0.871232 8 1 0 -3.781824 -1.862980 -0.011355 9 1 0 -1.422801 -2.614466 -0.043604 10 6 0 0.784631 -1.174764 -0.016372 11 6 0 0.143004 1.834004 0.035659 12 1 0 -2.470113 2.232620 0.065664 13 1 0 -4.311044 0.572433 0.047078 14 1 0 0.076073 2.438535 0.965067 15 8 0 1.498125 1.384512 -0.040453 16 16 0 2.249168 -0.001950 -0.086503 17 8 0 3.273386 -0.973158 0.166577 18 1 0 0.040573 2.507020 -0.839641 19 1 0 0.935249 -1.809117 0.880472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3606977 0.6609424 0.5205865 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 337.7995311285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000014 0.000496 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465874726669E-01 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171219 0.000795232 0.000326976 2 6 0.000588917 0.000153041 0.000276445 3 6 -0.000246998 -0.000132810 -0.000841290 4 6 0.000683011 0.000413144 -0.001313643 5 6 -0.000213413 -0.000471372 -0.000455090 6 6 -0.000541700 -0.000608968 0.000148367 7 1 -0.000013309 -0.000327044 0.000197391 8 1 -0.000076103 0.000143987 -0.000097553 9 1 0.000078894 0.000002995 0.000135669 10 6 0.000461384 0.000602752 0.000500367 11 6 -0.000676543 -0.000773365 -0.002514792 12 1 -0.000020734 -0.000103650 0.000476213 13 1 -0.000176966 -0.000099184 0.000092632 14 1 -0.000524602 -0.001276802 0.000613757 15 8 -0.000721562 0.003063957 -0.000625502 16 16 0.005771823 -0.002946441 0.008653384 17 8 -0.003799971 0.000596547 -0.006194252 18 1 -0.000008513 0.000819060 0.000517262 19 1 -0.000392396 0.000148921 0.000103657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008653384 RMS 0.001863664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006573534 RMS 0.001110322 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 --- -0.00732 0.00673 0.01188 0.01285 0.01649 Eigenvalues --- 0.01793 0.02016 0.02042 0.02048 0.02129 Eigenvalues --- 0.02133 0.02165 0.03742 0.04847 0.06430 Eigenvalues --- 0.07229 0.10992 0.11171 0.12253 0.12672 Eigenvalues --- 0.14640 0.15984 0.15999 0.16000 0.16001 Eigenvalues --- 0.20948 0.22000 0.22484 0.23177 0.24036 Eigenvalues --- 0.24537 0.24787 0.31706 0.32360 0.32670 Eigenvalues --- 0.32714 0.32807 0.33755 0.34842 0.34880 Eigenvalues --- 0.34949 0.35049 0.39705 0.40767 0.40814 Eigenvalues --- 0.43878 0.44813 0.45965 0.46842 0.55033 Eigenvalues --- 1.01613 RFO step: Lambda=-1.03753237D-02 EMin=-7.31891073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04768682 RMS(Int)= 0.04134395 Iteration 2 RMS(Cart)= 0.02320208 RMS(Int)= 0.01829082 Iteration 3 RMS(Cart)= 0.01606864 RMS(Int)= 0.00836977 Iteration 4 RMS(Cart)= 0.00105729 RMS(Int)= 0.00831554 Iteration 5 RMS(Cart)= 0.00003249 RMS(Int)= 0.00831549 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00831549 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00831549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62829 -0.00054 0.00000 -0.00324 -0.00298 2.62531 R2 2.65139 -0.00107 0.00000 -0.00467 -0.00446 2.64693 R3 2.05780 -0.00015 0.00000 -0.00101 -0.00101 2.05680 R4 2.67271 0.00006 0.00000 0.00099 0.00105 2.67376 R5 2.05867 -0.00002 0.00000 -0.00018 -0.00018 2.05850 R6 2.64600 0.00031 0.00000 -0.00051 -0.00638 2.63962 R7 2.80027 -0.00013 0.00000 -0.00074 -0.00164 2.79864 R8 2.66503 -0.00072 0.00000 -0.00304 -0.00329 2.66173 R9 2.83114 0.00022 0.00000 -0.00042 -0.00604 2.82510 R10 2.62920 -0.00055 0.00000 -0.00363 -0.00368 2.62552 R11 2.05941 -0.00012 0.00000 -0.00086 -0.00086 2.05855 R12 2.05632 -0.00020 0.00000 -0.00125 -0.00125 2.05507 R13 2.09226 0.00036 0.00000 0.00186 0.00186 2.09412 R14 3.54810 -0.00055 0.00000 -0.00251 0.00313 3.55123 R15 2.09531 -0.00011 0.00000 0.00031 0.00031 2.09562 R16 2.09899 -0.00125 0.00000 -0.00795 -0.00795 2.09104 R17 2.70184 -0.00138 0.00000 -0.00861 -0.00877 2.69307 R18 2.09546 0.00090 0.00000 0.00671 0.00671 2.10217 R19 2.98102 0.00065 0.00000 0.00937 0.01397 2.99498 R20 2.70984 0.00345 0.00000 0.00910 0.00910 2.71894 A1 2.09161 0.00012 0.00000 0.00073 0.00055 2.09217 A2 2.09765 0.00000 0.00000 0.00083 0.00091 2.09856 A3 2.09392 -0.00012 0.00000 -0.00156 -0.00147 2.09246 A4 2.11461 -0.00009 0.00000 -0.00129 -0.00164 2.11297 A5 2.08694 -0.00003 0.00000 0.00001 0.00017 2.08711 A6 2.08162 0.00012 0.00000 0.00132 0.00147 2.08309 A7 2.07277 -0.00019 0.00000 -0.00034 -0.00040 2.07237 A8 2.03367 0.00040 0.00000 0.00465 0.00585 2.03952 A9 2.17654 -0.00022 0.00000 -0.00429 -0.00547 2.17107 A10 2.09042 -0.00016 0.00000 -0.00036 0.00174 2.09216 A11 2.16021 0.00037 0.00000 0.00068 -0.00539 2.15482 A12 2.03245 -0.00020 0.00000 -0.00003 0.00374 2.03619 A13 2.11064 0.00011 0.00000 -0.00016 -0.00122 2.10942 A14 2.08560 -0.00005 0.00000 -0.00012 0.00025 2.08585 A15 2.08688 -0.00005 0.00000 0.00058 0.00096 2.08784 A16 2.08633 0.00022 0.00000 0.00142 0.00093 2.08725 A17 2.09627 -0.00015 0.00000 -0.00170 -0.00146 2.09481 A18 2.10058 -0.00007 0.00000 0.00029 0.00053 2.10112 A19 1.92910 0.00109 0.00000 0.01468 0.01506 1.94417 A20 2.07889 -0.00073 0.00000 -0.00096 0.01173 2.09062 A21 1.92180 -0.00038 0.00000 -0.00878 -0.01617 1.90563 A22 1.83475 -0.00022 0.00000 -0.00823 -0.01369 1.82106 A23 1.82453 -0.00011 0.00000 0.00093 0.00220 1.82674 A24 1.85628 0.00040 0.00000 0.00243 -0.00021 1.85607 A25 1.94702 -0.00007 0.00000 -0.00132 0.00262 1.94964 A26 2.01126 0.00063 0.00000 0.00693 0.00497 2.01624 A27 1.93936 0.00004 0.00000 0.00519 0.00203 1.94140 A28 1.84706 -0.00037 0.00000 -0.00007 0.00068 1.84775 A29 1.90138 0.00018 0.00000 0.00345 0.00331 1.90469 A30 1.80940 -0.00044 0.00000 -0.01515 -0.01471 1.79469 A31 2.38783 -0.00162 0.00000 -0.01278 0.00393 2.39175 A32 1.74827 0.00151 0.00000 0.00531 -0.01751 1.73076 A33 1.69862 0.00361 0.00000 0.01334 -0.04947 1.64915 A34 2.76566 -0.00657 0.00000 -0.16998 -0.17296 2.59269 D1 -0.00136 -0.00013 0.00000 -0.00556 -0.00583 -0.00720 D2 3.13458 0.00004 0.00000 0.00514 0.00493 3.13951 D3 3.14086 -0.00009 0.00000 -0.00563 -0.00581 3.13505 D4 -0.00638 0.00008 0.00000 0.00507 0.00496 -0.00142 D5 0.00207 -0.00004 0.00000 -0.00041 -0.00055 0.00152 D6 -3.13604 -0.00007 0.00000 -0.00621 -0.00618 3.14097 D7 -3.14015 -0.00007 0.00000 -0.00034 -0.00058 -3.14073 D8 0.00492 -0.00011 0.00000 -0.00614 -0.00620 -0.00128 D9 -0.00043 0.00018 0.00000 0.00539 0.00610 0.00567 D10 3.12012 0.00001 0.00000 0.00629 0.00540 3.12552 D11 -3.13640 0.00002 0.00000 -0.00528 -0.00464 -3.14103 D12 -0.01584 -0.00015 0.00000 -0.00438 -0.00534 -0.02118 D13 0.00150 -0.00007 0.00000 0.00067 -0.00006 0.00145 D14 3.12682 0.00006 0.00000 0.02307 0.02264 -3.13372 D15 -3.11719 0.00010 0.00000 -0.00043 0.00055 -3.11664 D16 0.00812 0.00023 0.00000 0.02197 0.02325 0.03137 D17 0.96723 -0.00056 0.00000 -0.06072 -0.06366 0.90357 D18 3.09356 -0.00047 0.00000 -0.05988 -0.05980 3.03376 D19 -1.03985 -0.00083 0.00000 -0.06521 -0.06543 -1.10528 D20 -2.19680 -0.00074 0.00000 -0.05969 -0.06433 -2.26113 D21 -0.07046 -0.00064 0.00000 -0.05885 -0.06047 -0.13093 D22 2.07932 -0.00101 0.00000 -0.06418 -0.06610 2.01321 D23 -0.00080 -0.00009 0.00000 -0.00662 -0.00629 -0.00709 D24 3.12776 0.00028 0.00000 0.02002 0.02028 -3.13515 D25 -3.12728 -0.00022 0.00000 -0.02743 -0.02740 3.12850 D26 0.00128 0.00015 0.00000 -0.00078 -0.00083 0.00045 D27 -2.05046 0.00045 0.00000 0.03147 0.03043 -2.02003 D28 0.05601 0.00037 0.00000 0.03546 0.03712 0.09314 D29 2.10721 0.00025 0.00000 0.02432 0.02289 2.13010 D30 1.07535 0.00058 0.00000 0.05319 0.05244 1.12779 D31 -3.10136 0.00049 0.00000 0.05718 0.05913 -3.04223 D32 -1.05016 0.00038 0.00000 0.04603 0.04490 -1.00526 D33 -0.00100 0.00014 0.00000 0.00649 0.00661 0.00561 D34 3.13710 0.00018 0.00000 0.01230 0.01225 -3.13384 D35 -3.12956 -0.00023 0.00000 -0.02017 -0.01999 3.13364 D36 0.00855 -0.00019 0.00000 -0.01436 -0.01434 -0.00580 D37 0.06024 0.00053 0.00000 0.03617 0.03382 0.09405 D38 2.98154 -0.00365 0.00000 -0.23039 -0.24196 2.73957 D39 2.23303 0.00130 0.00000 0.04817 0.05065 2.28368 D40 -1.12885 -0.00289 0.00000 -0.21839 -0.22513 -1.35398 D41 -2.12144 0.00124 0.00000 0.04676 0.04739 -2.07405 D42 0.79986 -0.00295 0.00000 -0.21980 -0.22839 0.57147 D43 -0.05983 -0.00039 0.00000 -0.06033 -0.06902 -0.12884 D44 2.10032 -0.00035 0.00000 -0.05754 -0.06182 2.03850 D45 -2.18282 -0.00049 0.00000 -0.06014 -0.06406 -2.24687 D46 0.00351 -0.00004 0.00000 0.02377 0.03196 0.03546 D47 -2.50663 0.00111 0.00000 0.57814 0.54251 -1.96412 Item Value Threshold Converged? Maximum Force 0.006574 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.413112 0.001800 NO RMS Displacement 0.059946 0.001200 NO Predicted change in Energy=-5.716665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973696 -1.131479 0.007352 2 6 0 1.650014 -1.552195 0.037097 3 6 0 0.586981 -0.618451 0.036927 4 6 0 0.890300 0.744523 -0.000795 5 6 0 2.234595 1.163251 -0.039425 6 6 0 3.270076 0.236931 -0.032161 7 1 0 -0.920380 -1.907065 0.865117 8 1 0 3.781103 -1.861334 0.014026 9 1 0 1.424879 -2.617598 0.065809 10 6 0 -0.787582 -1.169566 0.048732 11 6 0 -0.147631 1.820450 0.005050 12 1 0 2.464569 2.227783 -0.062624 13 1 0 4.305375 0.569022 -0.054915 14 1 0 -0.136488 2.404941 -0.934449 15 8 0 -1.491472 1.376322 0.171740 16 16 0 -2.256425 -0.010708 0.224934 17 8 0 -3.191339 -0.920878 -0.381430 18 1 0 -0.007188 2.511066 0.865753 19 1 0 -0.956310 -1.747948 -0.882282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 C 2.441410 1.414891 0.000000 4 C 2.803567 2.419404 1.396826 0.000000 5 C 2.411274 2.778711 2.427946 1.408529 0.000000 6 C 1.400695 2.414616 2.816993 2.433509 1.389367 7 H 4.062157 2.723687 2.149083 3.325550 4.494319 8 H 1.088411 2.153518 3.427491 3.891973 3.397448 9 H 2.147278 1.089309 2.167832 3.405006 3.868014 10 C 3.761699 2.467471 1.480976 2.545874 3.818816 11 C 4.296111 3.821948 2.547334 1.494976 2.471617 12 H 3.398345 3.868033 3.411202 2.163841 1.089337 13 H 2.160775 3.399849 3.904483 3.420010 2.154409 14 H 4.802759 4.449091 3.256973 2.164022 2.822215 15 O 5.123848 4.296891 2.883966 2.470177 3.738123 16 S 5.353283 4.203776 2.913701 3.243949 4.649444 17 O 6.180871 4.900247 3.813421 4.424728 5.822484 18 H 4.784418 4.465767 3.291484 2.162652 2.767950 19 H 4.076326 2.770650 2.121899 3.224810 4.400836 6 7 8 9 10 6 C 0.000000 7 H 4.791841 0.000000 8 H 2.160092 4.778115 0.000000 9 H 3.400395 2.577593 2.475158 0.000000 10 C 4.295272 1.108162 4.620890 2.644253 0.000000 11 C 3.766913 3.902720 5.384288 4.708795 3.058045 12 H 2.147850 5.423611 4.296512 4.957335 4.704346 13 H 1.087496 5.855423 2.487216 4.297253 5.382531 14 H 4.137519 4.737754 5.869260 5.353903 3.763996 15 O 4.900216 3.404049 6.189292 4.946486 2.644265 16 S 5.538017 2.406454 6.318310 4.513668 1.879228 17 O 6.573613 2.771949 7.046686 4.938456 2.454574 18 H 4.088813 4.511519 5.847603 5.384600 3.850141 19 H 4.746028 1.754996 4.822790 2.706516 1.108955 11 12 13 14 15 11 C 0.000000 12 H 2.644634 0.000000 13 H 4.625897 2.477925 0.000000 14 H 1.106531 2.748993 4.886135 0.000000 15 O 1.425112 4.053415 5.857178 2.029209 0.000000 16 S 2.801518 5.232716 6.593301 3.416674 1.584877 17 O 4.114414 6.481127 7.650303 4.549617 2.910786 18 H 1.112423 2.655507 4.818440 1.807957 1.993087 19 H 3.764941 5.308549 5.808461 4.233357 3.340423 16 17 18 19 16 S 0.000000 17 O 1.438802 0.000000 18 H 3.439340 4.844845 0.000000 19 H 2.436027 2.435211 4.700602 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 -2.976648 -1.111286 -0.021075 2 6 0 -1.655756 -1.540174 -0.057432 3 6 0 -0.586424 -0.614059 -0.029933 4 6 0 -0.880621 0.749549 0.041812 5 6 0 -2.222168 1.176363 0.086935 6 6 0 -3.263874 0.257662 0.052622 7 1 0 0.914917 -1.891318 -0.886170 8 1 0 -3.788957 -1.835171 -0.049034 9 1 0 -1.437755 -2.606010 -0.112777 10 6 0 0.784403 -1.174109 -0.051544 11 6 0 0.164594 1.818124 0.066870 12 1 0 -2.444996 2.241503 0.136732 13 1 0 -4.296968 0.596157 0.080626 14 1 0 0.154283 2.378384 1.021026 15 8 0 1.505941 1.369206 -0.106924 16 16 0 2.261647 -0.021219 -0.193296 17 8 0 3.188343 -0.953039 0.392449 18 1 0 0.031705 2.531538 -0.776257 19 1 0 0.946103 -1.777328 0.864842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3542082 0.6653083 0.5266759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4382900177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000542 0.000238 0.002868 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518770404250E-01 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403234 -0.001393624 -0.000155607 2 6 -0.001026084 -0.000635892 0.001025236 3 6 -0.000580321 -0.002983449 0.000508133 4 6 0.000674955 0.001133252 -0.000006149 5 6 0.000265489 0.001531361 0.001217220 6 6 0.001430857 0.000866816 -0.000166508 7 1 0.001374449 0.000002165 -0.000451760 8 1 0.000210509 -0.000343204 -0.000073281 9 1 -0.000164089 -0.000027522 -0.000159945 10 6 0.001206336 0.001009486 0.004061599 11 6 -0.001301028 -0.000674078 -0.003729677 12 1 0.000094983 0.000277718 -0.000443395 13 1 0.000370205 0.000210660 -0.000169076 14 1 0.000068515 0.000215013 -0.001422757 15 8 -0.006372492 0.009758098 0.001104392 16 16 0.016474907 -0.013287534 0.010576283 17 8 -0.011568943 0.004793843 -0.010863195 18 1 -0.000157599 0.000235258 -0.000156048 19 1 -0.001403882 -0.000688366 -0.000695466 ------------------------------------------------------------------- Cartesian Forces: Max 0.016474907 RMS 0.004265854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012348545 RMS 0.002590770 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= -5.29D-03 DEPred=-5.72D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-01 DXNew= 5.0454D-01 2.2216D+00 Trust test= 9.25D-01 RLast= 7.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00712 0.01277 0.01330 0.01659 Eigenvalues --- 0.02014 0.02044 0.02053 0.02129 0.02132 Eigenvalues --- 0.02166 0.03120 0.03930 0.04933 0.06414 Eigenvalues --- 0.07190 0.11083 0.12008 0.12288 0.12800 Eigenvalues --- 0.15977 0.15991 0.15999 0.16000 0.20821 Eigenvalues --- 0.21998 0.22362 0.23028 0.23830 0.24190 Eigenvalues --- 0.24719 0.25410 0.31841 0.32560 0.32683 Eigenvalues --- 0.32808 0.33735 0.34675 0.34877 0.34888 Eigenvalues --- 0.35006 0.35918 0.40022 0.40770 0.41383 Eigenvalues --- 0.43912 0.45945 0.46456 0.51695 0.60961 Eigenvalues --- 1.06930 RFO step: Lambda=-3.15555129D-03 EMin= 1.57495746D-03 Quartic linear search produced a step of 0.31929. Iteration 1 RMS(Cart)= 0.05308765 RMS(Int)= 0.02048815 Iteration 2 RMS(Cart)= 0.02267209 RMS(Int)= 0.00667647 Iteration 3 RMS(Cart)= 0.00112530 RMS(Int)= 0.00655878 Iteration 4 RMS(Cart)= 0.00002096 RMS(Int)= 0.00655875 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00655875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00133 -0.00095 -0.00316 -0.00400 2.62131 R2 2.64693 0.00239 -0.00143 -0.00607 -0.00739 2.63954 R3 2.05680 0.00039 -0.00032 -0.00117 -0.00149 2.05531 R4 2.67376 0.00007 0.00033 0.00082 0.00117 2.67492 R5 2.05850 0.00006 -0.00006 -0.00017 -0.00022 2.05827 R6 2.63962 0.00344 -0.00204 -0.00218 -0.00795 2.63167 R7 2.79864 -0.00035 -0.00052 -0.00107 -0.00224 2.79640 R8 2.66173 0.00165 -0.00105 -0.00415 -0.00531 2.65643 R9 2.82510 0.00278 -0.00193 -0.00285 -0.00837 2.81672 R10 2.62552 0.00172 -0.00118 -0.00369 -0.00487 2.62065 R11 2.05855 0.00030 -0.00028 -0.00092 -0.00120 2.05735 R12 2.05507 0.00042 -0.00040 -0.00149 -0.00189 2.05318 R13 2.09412 -0.00050 0.00059 0.00266 0.00325 2.09738 R14 3.55123 -0.00005 0.00100 -0.00160 0.00304 3.55427 R15 2.09562 0.00116 0.00010 -0.00066 -0.00056 2.09506 R16 2.09104 0.00132 -0.00254 -0.00942 -0.01195 2.07909 R17 2.69307 0.00042 -0.00280 -0.00895 -0.01196 2.68111 R18 2.10217 0.00001 0.00214 0.00703 0.00917 2.11135 R19 2.99498 0.00418 0.00446 0.00726 0.01475 3.00974 R20 2.71894 0.00906 0.00291 0.00866 0.01156 2.73050 A1 2.09217 0.00016 0.00018 0.00065 0.00070 2.09286 A2 2.09856 -0.00020 0.00029 0.00076 0.00111 2.09967 A3 2.09246 0.00003 -0.00047 -0.00140 -0.00181 2.09065 A4 2.11297 0.00002 -0.00052 -0.00101 -0.00179 2.11118 A5 2.08711 0.00015 0.00005 -0.00059 -0.00047 2.08664 A6 2.08309 -0.00017 0.00047 0.00155 0.00209 2.08518 A7 2.07237 0.00040 -0.00013 -0.00112 -0.00122 2.07115 A8 2.03952 0.00008 0.00187 0.00436 0.00691 2.04643 A9 2.17107 -0.00050 -0.00175 -0.00307 -0.00556 2.16551 A10 2.09216 -0.00041 0.00056 0.00050 0.00235 2.09451 A11 2.15482 0.00075 -0.00172 -0.00147 -0.00733 2.14749 A12 2.03619 -0.00033 0.00119 0.00080 0.00415 2.04034 A13 2.10942 -0.00015 -0.00039 -0.00027 -0.00139 2.10803 A14 2.08585 0.00012 0.00008 -0.00019 -0.00013 2.08572 A15 2.08784 0.00004 0.00031 0.00010 0.00037 2.08821 A16 2.08725 -0.00001 0.00030 0.00119 0.00123 2.08848 A17 2.09481 0.00010 -0.00047 -0.00144 -0.00179 2.09302 A18 2.10112 -0.00009 0.00017 0.00023 0.00051 2.10163 A19 1.94417 0.00134 0.00481 0.01391 0.01821 1.96238 A20 2.09062 -0.00076 0.00375 0.00235 0.01439 2.10501 A21 1.90563 -0.00096 -0.00516 -0.00898 -0.01819 1.88744 A22 1.82106 0.00028 -0.00437 -0.00345 -0.01070 1.81036 A23 1.82674 -0.00019 0.00070 0.00014 0.00170 1.82844 A24 1.85607 0.00036 -0.00007 -0.00450 -0.00721 1.84886 A25 1.94964 0.00087 0.00084 -0.00040 0.00456 1.95420 A26 2.01624 0.00088 0.00159 0.00518 0.00482 2.02105 A27 1.94140 -0.00137 0.00065 0.00400 0.00130 1.94269 A28 1.84775 0.00039 0.00022 -0.00815 -0.00799 1.83976 A29 1.90469 0.00017 0.00106 0.00420 0.00509 1.90978 A30 1.79469 -0.00103 -0.00470 -0.00545 -0.00890 1.78579 A31 2.39175 -0.00414 0.00125 -0.00595 0.00571 2.39746 A32 1.73076 0.00337 -0.00559 -0.00122 -0.02187 1.70889 A33 1.64915 0.00765 -0.01579 -0.00654 -0.07072 1.57843 A34 2.59269 -0.01235 -0.05523 -0.14454 -0.20859 2.38410 D1 -0.00720 -0.00008 -0.00186 -0.00438 -0.00619 -0.01339 D2 3.13951 -0.00032 0.00157 0.00759 0.00916 -3.13451 D3 3.13505 0.00010 -0.00185 -0.00465 -0.00651 3.12854 D4 -0.00142 -0.00014 0.00158 0.00733 0.00885 0.00742 D5 0.00152 -0.00003 -0.00018 -0.00144 -0.00166 -0.00014 D6 3.14097 0.00020 -0.00197 -0.00882 -0.01094 3.13003 D7 -3.14073 -0.00021 -0.00018 -0.00117 -0.00134 3.14112 D8 -0.00128 0.00002 -0.00198 -0.00856 -0.01062 -0.01190 D9 0.00567 0.00023 0.00195 0.00549 0.00761 0.01328 D10 3.12552 -0.00090 0.00172 0.01379 0.01520 3.14071 D11 -3.14103 0.00048 -0.00148 -0.00646 -0.00774 3.13442 D12 -0.02118 -0.00065 -0.00171 0.00184 -0.00015 -0.02133 D13 0.00145 -0.00029 -0.00002 -0.00084 -0.00127 0.00018 D14 -3.13372 -0.00061 0.00723 0.03014 0.03807 -3.09566 D15 -3.11664 0.00093 0.00018 -0.00992 -0.00958 -3.12622 D16 0.03137 0.00060 0.00742 0.02106 0.02975 0.06113 D17 0.90357 -0.00137 -0.02033 -0.04006 -0.06189 0.84168 D18 3.03376 -0.00036 -0.01909 -0.03021 -0.04784 2.98593 D19 -1.10528 -0.00132 -0.02089 -0.04278 -0.06323 -1.16850 D20 -2.26113 -0.00256 -0.02054 -0.03121 -0.05379 -2.31491 D21 -0.13093 -0.00155 -0.01931 -0.02136 -0.03973 -0.17066 D22 2.01321 -0.00251 -0.02111 -0.03393 -0.05512 1.95809 D23 -0.00709 0.00019 -0.00201 -0.00494 -0.00652 -0.01361 D24 -3.13515 -0.00025 0.00647 0.02631 0.03325 -3.10189 D25 3.12850 0.00050 -0.00875 -0.03387 -0.04353 3.08497 D26 0.00045 0.00006 -0.00026 -0.00262 -0.00376 -0.00331 D27 -2.02003 0.00013 0.00972 0.01689 0.02463 -1.99540 D28 0.09314 0.00202 0.01185 0.00954 0.02119 0.11433 D29 2.13010 0.00027 0.00731 0.00889 0.01384 2.14394 D30 1.12779 -0.00018 0.01674 0.04695 0.06283 1.19062 D31 -3.04223 0.00170 0.01888 0.03961 0.05939 -2.98283 D32 -1.00526 -0.00004 0.01434 0.03895 0.05204 -0.95323 D33 0.00561 -0.00003 0.00211 0.00611 0.00801 0.01362 D34 -3.13384 -0.00025 0.00391 0.01352 0.01735 -3.11649 D35 3.13364 0.00041 -0.00638 -0.02518 -0.03182 3.10183 D36 -0.00580 0.00018 -0.00458 -0.01777 -0.02249 -0.02828 D37 0.09405 0.00035 0.01080 -0.00488 0.00071 0.09477 D38 2.73957 -0.00814 -0.07726 -0.16960 -0.24889 2.49068 D39 2.28368 0.00187 0.01617 0.01267 0.02659 2.31028 D40 -1.35398 -0.00662 -0.07188 -0.15204 -0.22301 -1.57699 D41 -2.07405 0.00191 0.01513 0.00970 0.02150 -2.05255 D42 0.57147 -0.00658 -0.07292 -0.15501 -0.22810 0.34337 D43 -0.12884 -0.00371 -0.02204 -0.04868 -0.07980 -0.20865 D44 2.03850 -0.00169 -0.01974 -0.05202 -0.07687 1.96163 D45 -2.24687 -0.00178 -0.02045 -0.05273 -0.07787 -2.32474 D46 0.03546 0.00248 0.01020 0.04263 0.06309 0.09856 D47 -1.96412 -0.00869 0.17322 0.19252 0.33303 -1.63109 Item Value Threshold Converged? Maximum Force 0.012349 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.394630 0.001800 NO RMS Displacement 0.063937 0.001200 NO Predicted change in Energy=-3.371457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969433 -1.128560 0.010734 2 6 0 1.649784 -1.554209 0.049374 3 6 0 0.583697 -0.623061 0.040089 4 6 0 0.883645 0.735314 -0.025004 5 6 0 2.223313 1.157575 -0.080088 6 6 0 3.259479 0.236228 -0.054359 7 1 0 -0.919521 -1.934511 0.874178 8 1 0 3.780496 -1.852928 0.030566 9 1 0 1.430337 -2.619517 0.106798 10 6 0 -0.791725 -1.167307 0.082402 11 6 0 -0.158090 1.800563 0.016877 12 1 0 2.449733 2.222392 -0.093218 13 1 0 4.293166 0.570283 -0.073753 14 1 0 -0.214090 2.358880 -0.929483 15 8 0 -1.482017 1.359734 0.273448 16 16 0 -2.266412 -0.025433 0.325243 17 8 0 -3.049193 -0.823497 -0.590260 18 1 0 0.023230 2.512891 0.858316 19 1 0 -0.978493 -1.707769 -0.867408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387135 0.000000 3 C 2.438878 1.415508 0.000000 4 C 2.797466 2.415453 1.392619 0.000000 5 C 2.406524 2.774791 2.423519 1.405720 0.000000 6 C 1.396785 2.409884 2.811958 2.427867 1.386789 7 H 4.064364 2.725117 2.162237 3.344832 4.510989 8 H 1.087624 2.151632 3.425228 3.885078 3.391193 9 H 2.144994 1.089191 2.169583 3.401637 3.863957 10 C 3.762041 2.472195 1.479791 2.537394 3.810766 11 C 4.284998 3.811031 2.534707 1.490544 2.468586 12 H 3.392605 3.863025 3.405358 2.160714 1.088702 13 H 2.155336 3.393537 3.898357 3.413861 2.151568 14 H 4.814672 4.443473 3.235507 2.158489 2.847023 15 O 5.106470 4.283626 2.872822 2.464819 3.727644 16 S 5.360026 4.213057 2.926020 3.259489 4.660626 17 O 6.056246 4.798276 3.692615 4.268093 5.655461 18 H 4.760113 4.454365 3.289044 2.163411 2.749154 19 H 4.085675 2.787814 2.107269 3.185256 4.368253 6 7 8 9 10 6 C 0.000000 7 H 4.799826 0.000000 8 H 2.154819 4.775824 0.000000 9 H 3.395145 2.565140 2.473199 0.000000 10 C 4.289623 1.109884 4.623631 2.654632 0.000000 11 C 3.759255 3.907111 5.372211 4.697691 3.035464 12 H 2.145238 5.437607 4.288879 4.952096 4.693395 13 H 1.086498 5.860433 2.479045 4.289897 5.375846 14 H 4.163794 4.709993 5.883684 5.344386 3.713700 15 O 4.883801 3.395486 6.170432 4.933966 2.626583 16 S 5.545091 2.400004 6.323896 4.521387 1.880837 17 O 6.419466 2.813260 6.934681 4.876245 2.380512 18 H 4.060724 4.546252 5.819157 5.374602 3.848383 19 H 4.732925 1.757274 4.845142 2.753693 1.108657 11 12 13 14 15 11 C 0.000000 12 H 2.644013 0.000000 13 H 4.619035 2.475497 0.000000 14 H 1.100205 2.795340 4.924095 0.000000 15 O 1.418782 4.041941 5.839223 2.013200 0.000000 16 S 2.806131 5.241169 6.598647 3.386932 1.592685 17 O 3.951301 6.305765 7.491304 4.275558 2.822857 18 H 1.117276 2.622541 4.782764 1.810045 1.984342 19 H 3.709908 5.272406 5.797396 4.138333 3.311293 16 17 18 19 16 S 0.000000 17 O 1.444921 0.000000 18 H 3.459728 4.761264 0.000000 19 H 2.431338 2.268600 4.668570 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 -2.977122 -1.076688 -0.038540 2 6 0 -1.665073 -1.524511 -0.084655 3 6 0 -0.582572 -0.613825 -0.034583 4 6 0 -0.858586 0.746472 0.078533 5 6 0 -2.190823 1.190671 0.140832 6 6 0 -3.243121 0.289837 0.074871 7 1 0 0.902584 -1.920901 -0.907012 8 1 0 -3.800871 -1.785008 -0.089981 9 1 0 -1.464350 -2.590807 -0.179833 10 6 0 0.783142 -1.181024 -0.088381 11 6 0 0.202319 1.793463 0.082252 12 1 0 -2.398224 2.258225 0.191686 13 1 0 -4.270769 0.641658 0.100152 14 1 0 0.261842 2.315631 1.048818 15 8 0 1.519862 1.338378 -0.182172 16 16 0 2.279663 -0.057967 -0.279995 17 8 0 3.041756 -0.903102 0.610373 18 1 0 0.039534 2.539308 -0.733544 19 1 0 0.953710 -1.759215 0.842060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3463457 0.6734888 0.5376846 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 339.5805899383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002768 0.001190 0.005009 Ang= 0.67 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) = -0.543273949563E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 0.9984 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 0.001275185 -0.004846586 -0.000801359 2 6 -0.003338145 -0.001891976 0.001822568 3 6 -0.000916147 -0.007092101 0.002554559 4 6 0.000552102 0.002036777 0.002079896 5 6 0.001139480 0.004443738 0.003344147 6 6 0.004374965 0.003248871 -0.000700183 7 1 0.003546310 0.000339722 -0.001539006 8 1 0.000622578 -0.001032303 0.000031090 9 1 -0.000510512 -0.000065401 -0.000572925 10 6 0.003662955 -0.001007507 0.013087096 11 6 -0.001550562 0.000745807 -0.002672244 12 1 0.000256997 0.000858664 -0.001866157 13 1 0.001171763 0.000652181 -0.000567944 14 1 0.000647438 0.002491050 -0.004687740 15 8 -0.013026166 0.015829460 0.005869253 16 16 0.028747233 -0.021256391 0.000915257 17 8 -0.023785903 0.008910753 -0.012554713 18 1 -0.000391116 -0.000721439 -0.001305799 19 1 -0.002478456 -0.001643318 -0.002435796 ------------------------------------------------------------------- Cartesian Forces: Max 0.028747233 RMS 0.007223622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026942150 RMS 0.004879371 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.45D-03 DEPred=-3.37D-03 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 8.4853D-01 1.8659D+00 Trust test= 7.27D-01 RLast= 6.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01001 0.01293 0.01448 0.01661 Eigenvalues --- 0.02015 0.02030 0.02049 0.02129 0.02132 Eigenvalues --- 0.02166 0.02813 0.03685 0.04654 0.06371 Eigenvalues --- 0.07150 0.11192 0.11948 0.12334 0.12826 Eigenvalues --- 0.15976 0.15979 0.15990 0.16000 0.20789 Eigenvalues --- 0.21999 0.22453 0.23162 0.23724 0.24180 Eigenvalues --- 0.24729 0.25689 0.31831 0.32573 0.32682 Eigenvalues --- 0.32805 0.33717 0.34739 0.34878 0.34894 Eigenvalues --- 0.35010 0.36254 0.40002 0.40744 0.41535 Eigenvalues --- 0.43913 0.45947 0.46506 0.53168 0.61338 Eigenvalues --- 1.03538 RFO step: Lambda=-5.63228087D-03 EMin= 6.93527423D-03 Quartic linear search produced a step of -0.18696. Iteration 1 RMS(Cart)= 0.02710941 RMS(Int)= 0.00182819 Iteration 2 RMS(Cart)= 0.00152737 RMS(Int)= 0.00103721 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00103720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62131 0.00407 0.00075 -0.00195 -0.00121 2.62009 R2 2.63954 0.00762 0.00138 -0.00441 -0.00304 2.63650 R3 2.05531 0.00115 0.00028 -0.00074 -0.00046 2.05485 R4 2.67492 0.00022 -0.00022 0.00138 0.00116 2.67608 R5 2.05827 0.00014 0.00004 -0.00012 -0.00008 2.05819 R6 2.63167 0.00871 0.00149 0.00177 0.00375 2.63542 R7 2.79640 -0.00042 0.00042 -0.00181 -0.00129 2.79511 R8 2.65643 0.00537 0.00099 -0.00275 -0.00174 2.65469 R9 2.81672 0.00721 0.00157 0.00290 0.00493 2.82165 R10 2.62065 0.00506 0.00091 -0.00193 -0.00102 2.61963 R11 2.05735 0.00092 0.00022 -0.00052 -0.00029 2.05706 R12 2.05318 0.00133 0.00035 -0.00110 -0.00075 2.05244 R13 2.09738 -0.00174 -0.00061 0.00195 0.00134 2.09872 R14 3.55427 0.00261 -0.00057 0.00570 0.00463 3.55889 R15 2.09506 0.00331 0.00011 0.00230 0.00241 2.09747 R16 2.07909 0.00526 0.00224 -0.01063 -0.00840 2.07069 R17 2.68111 0.00367 0.00224 -0.01019 -0.00789 2.67322 R18 2.11135 -0.00151 -0.00171 0.00970 0.00798 2.11933 R19 3.00974 0.00729 -0.00276 0.01301 0.00984 3.01958 R20 2.73050 0.01592 -0.00216 0.01721 0.01505 2.74555 A1 2.09286 0.00022 -0.00013 0.00062 0.00051 2.09337 A2 2.09967 -0.00048 -0.00021 0.00021 -0.00001 2.09966 A3 2.09065 0.00025 0.00034 -0.00083 -0.00050 2.09015 A4 2.11118 0.00026 0.00033 -0.00064 -0.00027 2.11091 A5 2.08664 0.00038 0.00009 -0.00073 -0.00066 2.08598 A6 2.08518 -0.00063 -0.00039 0.00123 0.00082 2.08601 A7 2.07115 0.00126 0.00023 -0.00086 -0.00065 2.07050 A8 2.04643 -0.00068 -0.00129 0.00295 0.00155 2.04798 A9 2.16551 -0.00061 0.00104 -0.00202 -0.00086 2.16465 A10 2.09451 -0.00106 -0.00044 -0.00067 -0.00126 2.09324 A11 2.14749 0.00197 0.00137 0.00218 0.00410 2.15159 A12 2.04034 -0.00089 -0.00078 -0.00198 -0.00303 2.03731 A13 2.10803 -0.00036 0.00026 0.00040 0.00073 2.10877 A14 2.08572 0.00031 0.00002 -0.00076 -0.00076 2.08496 A15 2.08821 0.00012 -0.00007 -0.00063 -0.00072 2.08749 A16 2.08848 -0.00032 -0.00023 0.00108 0.00088 2.08936 A17 2.09302 0.00045 0.00034 -0.00084 -0.00052 2.09250 A18 2.10163 -0.00013 -0.00010 -0.00027 -0.00038 2.10124 A19 1.96238 0.00055 -0.00340 0.01637 0.01293 1.97531 A20 2.10501 -0.00216 -0.00269 -0.00463 -0.00855 2.09646 A21 1.88744 -0.00052 0.00340 -0.01035 -0.00637 1.88107 A22 1.81036 0.00295 0.00200 0.00453 0.00705 1.81741 A23 1.82844 -0.00033 -0.00032 0.00285 0.00244 1.83087 A24 1.84886 -0.00030 0.00135 -0.00855 -0.00704 1.84182 A25 1.95420 0.00257 -0.00085 0.00018 -0.00138 1.95282 A26 2.02105 0.00037 -0.00090 0.00650 0.00591 2.02697 A27 1.94269 -0.00341 -0.00024 0.00229 0.00262 1.94532 A28 1.83976 0.00137 0.00149 -0.01212 -0.01059 1.82917 A29 1.90978 0.00002 -0.00095 0.00546 0.00452 1.91430 A30 1.78579 -0.00104 0.00166 -0.00286 -0.00144 1.78435 A31 2.39746 -0.00775 -0.00107 -0.01489 -0.01737 2.38009 A32 1.70889 0.00711 0.00409 0.00818 0.01436 1.72326 A33 1.57843 0.02052 0.01322 0.03126 0.05193 1.63036 A34 2.38410 -0.00991 0.03900 -0.14256 -0.10315 2.28095 D1 -0.01339 0.00016 0.00116 -0.00246 -0.00130 -0.01469 D2 -3.13451 -0.00078 -0.00171 0.00554 0.00381 -3.13070 D3 3.12854 0.00047 0.00122 -0.00045 0.00078 3.12932 D4 0.00742 -0.00047 -0.00165 0.00755 0.00589 0.01332 D5 -0.00014 0.00009 0.00031 -0.00251 -0.00218 -0.00232 D6 3.13003 0.00052 0.00205 -0.00581 -0.00373 3.12630 D7 3.14112 -0.00022 0.00025 -0.00451 -0.00425 3.13687 D8 -0.01190 0.00021 0.00199 -0.00780 -0.00580 -0.01770 D9 0.01328 -0.00008 -0.00142 0.00520 0.00372 0.01699 D10 3.14071 -0.00201 -0.00284 0.00981 0.00700 -3.13547 D11 3.13442 0.00087 0.00145 -0.00281 -0.00142 3.13300 D12 -0.02133 -0.00106 0.00003 0.00180 0.00187 -0.01946 D13 0.00018 -0.00024 0.00024 -0.00303 -0.00268 -0.00250 D14 -3.09566 -0.00065 -0.00712 0.00958 0.00245 -3.09321 D15 -3.12622 0.00182 0.00179 -0.00801 -0.00622 -3.13244 D16 0.06113 0.00142 -0.00556 0.00460 -0.00109 0.06003 D17 0.84168 -0.00159 0.01157 -0.03835 -0.02647 0.81520 D18 2.98593 0.00134 0.00894 -0.01991 -0.01114 2.97479 D19 -1.16850 -0.00118 0.01182 -0.04460 -0.03272 -1.20122 D20 -2.31491 -0.00361 0.01006 -0.03346 -0.02299 -2.33790 D21 -0.17066 -0.00069 0.00743 -0.01502 -0.00765 -0.17831 D22 1.95809 -0.00320 0.01030 -0.03971 -0.02924 1.92886 D23 -0.01361 0.00050 0.00122 -0.00187 -0.00075 -0.01436 D24 -3.10189 -0.00101 -0.00622 0.01979 0.01348 -3.08841 D25 3.08497 0.00096 0.00814 -0.01362 -0.00537 3.07960 D26 -0.00331 -0.00056 0.00070 0.00804 0.00886 0.00555 D27 -1.99540 -0.00094 -0.00460 0.02709 0.02282 -1.97258 D28 0.11433 0.00325 -0.00396 0.01586 0.01194 0.12627 D29 2.14394 -0.00034 -0.00259 0.01820 0.01601 2.15994 D30 1.19062 -0.00133 -0.01175 0.03931 0.02776 1.21838 D31 -2.98283 0.00287 -0.01110 0.02808 0.01688 -2.96595 D32 -0.95323 -0.00072 -0.00973 0.03042 0.02095 -0.93228 D33 0.01362 -0.00043 -0.00150 0.00471 0.00324 0.01686 D34 -3.11649 -0.00087 -0.00324 0.00802 0.00480 -3.11169 D35 3.10183 0.00109 0.00595 -0.01699 -0.01101 3.09081 D36 -0.02828 0.00065 0.00420 -0.01367 -0.00945 -0.03774 D37 0.09477 -0.00286 -0.00013 0.00695 0.00753 0.10230 D38 2.49068 -0.00748 0.04653 -0.13083 -0.08346 2.40722 D39 2.31028 -0.00101 -0.00497 0.03030 0.02550 2.33577 D40 -1.57699 -0.00562 0.04169 -0.10748 -0.06550 -1.64249 D41 -2.05255 -0.00032 -0.00402 0.03211 0.02836 -2.02419 D42 0.34337 -0.00493 0.04265 -0.10567 -0.06264 0.28073 D43 -0.20865 -0.00882 0.01492 -0.02566 -0.00916 -0.21781 D44 1.96163 -0.00418 0.01437 -0.03050 -0.01523 1.94640 D45 -2.32474 -0.00408 0.01456 -0.03007 -0.01467 -2.33941 D46 0.09856 0.00830 -0.01180 0.01362 0.00017 0.09872 D47 -1.63109 -0.02694 -0.06226 0.00238 -0.05413 -1.68522 Item Value Threshold Converged? Maximum Force 0.026942 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.204116 0.001800 NO RMS Displacement 0.027587 0.001200 NO Predicted change in Energy=-2.790681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976509 -1.125729 0.013282 2 6 0 1.660398 -1.560046 0.053073 3 6 0 0.587808 -0.635468 0.042698 4 6 0 0.880060 0.726266 -0.029315 5 6 0 2.216847 1.154255 -0.086629 6 6 0 3.257623 0.239098 -0.055578 7 1 0 -0.911038 -1.969494 0.872182 8 1 0 3.792268 -1.844433 0.033221 9 1 0 1.448961 -2.626554 0.117103 10 6 0 -0.784064 -1.185875 0.095499 11 6 0 -0.165019 1.791862 0.013405 12 1 0 2.437958 2.220093 -0.092326 13 1 0 4.288989 0.579130 -0.072325 14 1 0 -0.241132 2.327806 -0.939308 15 8 0 -1.483286 1.360992 0.292049 16 16 0 -2.253665 -0.037442 0.356531 17 8 0 -3.070535 -0.715483 -0.635362 18 1 0 0.026857 2.521676 0.843054 19 1 0 -0.978766 -1.703584 -0.866800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386493 0.000000 3 C 2.438670 1.416121 0.000000 4 C 2.797642 2.417217 1.394603 0.000000 5 C 2.405285 2.774271 2.423552 1.404799 0.000000 6 C 1.395178 2.408288 2.811127 2.427102 1.386250 7 H 4.069726 2.729628 2.171223 3.359740 4.523361 8 H 1.087380 2.150847 3.424945 3.885018 3.389461 9 H 2.143981 1.089149 2.170609 3.403894 3.863376 10 C 3.761953 2.473297 1.479111 2.537946 3.809836 11 C 4.287370 3.816937 2.541562 1.493154 2.467760 12 H 3.390534 3.862019 3.405219 2.159291 1.088547 13 H 2.153248 3.391355 3.897078 3.412374 2.150522 14 H 4.815345 4.440274 3.229934 2.156407 2.854111 15 O 5.113831 4.297943 2.887466 2.468108 3.725201 16 S 5.353214 4.210735 2.920632 3.248439 4.647796 17 O 6.095555 4.854787 3.721511 4.248898 5.635019 18 H 4.763668 4.466875 3.304965 2.170824 2.744122 19 H 4.093002 2.798563 2.102906 3.171875 4.357506 6 7 8 9 10 6 C 0.000000 7 H 4.807947 0.000000 8 H 2.152866 4.779183 0.000000 9 H 3.393086 2.563488 2.471808 0.000000 10 C 4.288193 1.110594 4.623894 2.657522 0.000000 11 C 3.759031 3.929611 5.374305 4.705113 3.042511 12 H 2.144188 5.449651 4.286058 4.950956 4.692262 13 H 1.086102 5.867526 2.476192 4.286962 5.373944 14 H 4.169528 4.711376 5.884022 5.340235 3.702912 15 O 4.884230 3.428725 6.178447 4.952696 2.648410 16 S 5.533588 2.408602 6.318469 4.524408 1.883285 17 O 6.425960 2.916961 6.987102 4.964297 2.446094 18 H 4.056543 4.588148 5.822118 5.390144 3.868122 19 H 4.730654 1.760498 4.857226 2.777373 1.109932 11 12 13 14 15 11 C 0.000000 12 H 2.640086 0.000000 13 H 4.616953 2.473758 0.000000 14 H 1.095760 2.811851 4.932700 0.000000 15 O 1.414609 4.032611 5.836372 1.998479 0.000000 16 S 2.797593 5.225827 6.585620 3.365098 1.597892 17 O 3.892261 6.265461 7.493706 4.166475 2.773301 18 H 1.121500 2.603708 4.772543 1.812792 1.982757 19 H 3.695279 5.260139 5.795793 4.098960 3.314981 16 17 18 19 16 S 0.000000 17 O 1.452883 0.000000 18 H 3.462163 4.717918 0.000000 19 H 2.428566 2.324952 4.667730 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 -2.993006 -1.050180 -0.033256 2 6 0 -1.688886 -1.518736 -0.078981 3 6 0 -0.591757 -0.624607 -0.031668 4 6 0 -0.847536 0.741536 0.082993 5 6 0 -2.172620 1.203765 0.145895 6 6 0 -3.237545 0.318852 0.078425 7 1 0 0.876310 -1.971377 -0.894917 8 1 0 -3.827763 -1.745320 -0.081789 9 1 0 -1.505954 -2.587973 -0.176517 10 6 0 0.765051 -1.210248 -0.093841 11 6 0 0.226292 1.779033 0.081678 12 1 0 -2.364825 2.274493 0.185048 13 1 0 -4.259420 0.686185 0.099819 14 1 0 0.310076 2.281445 1.051860 15 8 0 1.534367 1.321627 -0.202642 16 16 0 2.267038 -0.094479 -0.307981 17 8 0 3.058138 -0.826452 0.666312 18 1 0 0.060184 2.540399 -0.724854 19 1 0 0.938779 -1.764089 0.852218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3552943 0.6710707 0.5386717 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 339.4256249684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004938 -0.000619 0.002886 Ang= 0.66 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) = -0.594172717562E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-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 0.001716091 -0.005863057 -0.001160116 2 6 -0.004995594 -0.001680545 0.002213642 3 6 -0.000181519 -0.005802510 0.003472038 4 6 -0.001268697 0.001395886 0.002882557 5 6 0.000894460 0.005143407 0.004256267 6 6 0.005183770 0.004036928 -0.000935789 7 1 0.003995324 0.001605926 -0.001846683 8 1 0.000793183 -0.001265173 0.000170598 9 1 -0.000672109 -0.000055681 -0.000695593 10 6 -0.003528698 -0.000579665 0.009041606 11 6 0.000863109 0.000338458 -0.001369644 12 1 0.000337897 0.001103324 -0.002398958 13 1 0.001511689 0.000828904 -0.000654999 14 1 0.001581085 0.004237626 -0.006962965 15 8 -0.013272857 0.014357592 0.008014801 16 16 0.022834216 -0.024136299 -0.002637638 17 8 -0.013015656 0.010379957 -0.006732054 18 1 -0.000346620 -0.002127457 -0.002686356 19 1 -0.002429072 -0.001917619 -0.001970714 ------------------------------------------------------------------- Cartesian Forces: Max 0.024136299 RMS 0.006387348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019292148 RMS 0.004139635 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.09D-03 DEPred=-2.79D-03 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4270D+00 6.1284D-01 Trust test= 1.82D+00 RLast= 2.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.00813 0.01297 0.01433 0.01652 Eigenvalues --- 0.01847 0.02027 0.02072 0.02128 0.02133 Eigenvalues --- 0.02137 0.02175 0.03515 0.04922 0.06359 Eigenvalues --- 0.07164 0.09644 0.11147 0.12070 0.12434 Eigenvalues --- 0.13186 0.15964 0.15986 0.15999 0.16003 Eigenvalues --- 0.21996 0.22051 0.22565 0.23185 0.24320 Eigenvalues --- 0.24696 0.28870 0.31927 0.32551 0.32679 Eigenvalues --- 0.32827 0.33646 0.34392 0.34866 0.34881 Eigenvalues --- 0.34983 0.35173 0.40668 0.40740 0.41820 Eigenvalues --- 0.43929 0.45745 0.46127 0.47586 0.54526 Eigenvalues --- 1.05188 RFO step: Lambda=-8.77129361D-03 EMin= 6.90150559D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07198774 RMS(Int)= 0.01306872 Iteration 2 RMS(Cart)= 0.01643431 RMS(Int)= 0.00481206 Iteration 3 RMS(Cart)= 0.00056230 RMS(Int)= 0.00479264 Iteration 4 RMS(Cart)= 0.00000914 RMS(Int)= 0.00479264 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00479264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62009 0.00500 -0.00243 0.01172 0.00925 2.62935 R2 2.63650 0.00898 -0.00608 0.02044 0.01440 2.65090 R3 2.05485 0.00143 -0.00092 0.00459 0.00367 2.05852 R4 2.67608 -0.00063 0.00232 -0.00479 -0.00255 2.67353 R5 2.05819 0.00014 -0.00016 0.00033 0.00017 2.05836 R6 2.63542 0.00792 0.00750 0.01363 0.02102 2.65644 R7 2.79511 -0.00034 -0.00257 -0.00220 -0.00434 2.79078 R8 2.65469 0.00616 -0.00348 0.01288 0.00944 2.66412 R9 2.82165 0.00592 0.00986 0.01265 0.02229 2.84394 R10 2.61963 0.00589 -0.00204 0.01381 0.01185 2.63149 R11 2.05706 0.00116 -0.00059 0.00391 0.00332 2.06038 R12 2.05244 0.00171 -0.00150 0.00544 0.00395 2.05638 R13 2.09872 -0.00288 0.00268 -0.01391 -0.01123 2.08749 R14 3.55889 -0.00397 0.00925 -0.06826 -0.05980 3.49909 R15 2.09747 0.00303 0.00482 0.00913 0.01395 2.11142 R16 2.07069 0.00802 -0.01680 0.02660 0.00980 2.08049 R17 2.67322 0.00654 -0.01577 0.01914 0.00440 2.67762 R18 2.11933 -0.00343 0.01597 -0.01079 0.00518 2.12451 R19 3.01958 0.00769 0.01968 0.02410 0.04366 3.06324 R20 2.74555 0.00707 0.03009 0.00646 0.03655 2.78210 A1 2.09337 -0.00007 0.00101 -0.00094 0.00013 2.09350 A2 2.09966 -0.00041 -0.00002 -0.00284 -0.00291 2.09676 A3 2.09015 0.00048 -0.00100 0.00377 0.00272 2.09287 A4 2.11091 0.00057 -0.00054 0.00255 0.00177 2.11269 A5 2.08598 0.00040 -0.00131 0.00386 0.00235 2.08834 A6 2.08601 -0.00094 0.00165 -0.00537 -0.00391 2.08210 A7 2.07050 0.00160 -0.00130 0.00437 0.00306 2.07356 A8 2.04798 -0.00190 0.00310 -0.01082 -0.00804 2.03994 A9 2.16465 0.00028 -0.00172 0.00587 0.00329 2.16794 A10 2.09324 -0.00087 -0.00253 -0.00240 -0.00463 2.08862 A11 2.15159 0.00236 0.00819 0.01251 0.01891 2.17049 A12 2.03731 -0.00146 -0.00606 -0.00735 -0.01324 2.02406 A13 2.10877 -0.00039 0.00147 0.00082 0.00178 2.11054 A14 2.08496 0.00038 -0.00152 0.00326 0.00092 2.08589 A15 2.08749 0.00012 -0.00143 0.00152 -0.00074 2.08676 A16 2.08936 -0.00082 0.00177 -0.00383 -0.00191 2.08746 A17 2.09250 0.00077 -0.00103 0.00483 0.00366 2.09616 A18 2.10124 0.00006 -0.00077 -0.00077 -0.00168 2.09956 A19 1.97531 -0.00030 0.02585 -0.02055 0.00285 1.97816 A20 2.09646 -0.00305 -0.01709 -0.03086 -0.05091 2.04555 A21 1.88107 0.00053 -0.01274 0.02454 0.01552 1.89659 A22 1.81741 0.00316 0.01410 0.00789 0.02467 1.84208 A23 1.83087 -0.00034 0.00488 0.00372 0.00810 1.83898 A24 1.84182 0.00029 -0.01408 0.02126 0.00585 1.84766 A25 1.95282 0.00154 -0.00276 0.00595 -0.00053 1.95228 A26 2.02697 -0.00033 0.01183 -0.00331 0.00891 2.03588 A27 1.94532 -0.00304 0.00525 -0.02914 -0.02084 1.92447 A28 1.82917 0.00282 -0.02118 0.05392 0.03320 1.86237 A29 1.91430 -0.00011 0.00905 -0.00604 0.00312 1.91742 A30 1.78435 -0.00079 -0.00289 -0.01970 -0.02384 1.76051 A31 2.38009 -0.01002 -0.03475 -0.06630 -0.10276 2.27733 A32 1.72326 0.00967 0.02873 0.06602 0.09711 1.82037 A33 1.63036 0.01460 0.10385 0.05374 0.18300 1.81336 A34 2.28095 -0.00951 -0.20630 -0.08455 -0.30538 1.97557 D1 -0.01469 0.00027 -0.00261 0.01530 0.01294 -0.00175 D2 -3.13070 -0.00082 0.00763 -0.03236 -0.02501 3.12748 D3 3.12932 0.00054 0.00156 0.01983 0.02173 -3.13214 D4 0.01332 -0.00055 0.01179 -0.02783 -0.01623 -0.00291 D5 -0.00232 0.00013 -0.00436 0.00825 0.00424 0.00193 D6 3.12630 0.00061 -0.00747 0.02803 0.02059 -3.13630 D7 3.13687 -0.00013 -0.00850 0.00373 -0.00453 3.13234 D8 -0.01770 0.00034 -0.01161 0.02352 0.01182 -0.00589 D9 0.01699 -0.00026 0.00743 -0.02187 -0.01547 0.00152 D10 -3.13547 -0.00205 0.01400 -0.07914 -0.06533 3.08239 D11 3.13300 0.00085 -0.00284 0.02593 0.02244 -3.12775 D12 -0.01946 -0.00094 0.00374 -0.03135 -0.02742 -0.04688 D13 -0.00250 -0.00014 -0.00535 0.00517 0.00102 -0.00148 D14 -3.09321 -0.00088 0.00490 -0.06138 -0.05573 3.13424 D15 -3.13244 0.00179 -0.01244 0.06667 0.05487 -3.07757 D16 0.06003 0.00105 -0.00219 0.00012 -0.00188 0.05816 D17 0.81520 -0.00105 -0.05295 0.04470 -0.00605 0.80915 D18 2.97479 0.00054 -0.02227 0.00823 -0.01258 2.96221 D19 -1.20122 -0.00080 -0.06544 0.03626 -0.02762 -1.22885 D20 -2.33790 -0.00293 -0.04598 -0.01597 -0.05889 -2.39679 D21 -0.17831 -0.00135 -0.01530 -0.05244 -0.06542 -0.24373 D22 1.92886 -0.00268 -0.05847 -0.02442 -0.08046 1.84839 D23 -0.01436 0.00055 -0.00150 0.01817 0.01608 0.00172 D24 -3.08841 -0.00139 0.02696 -0.07809 -0.05130 -3.13971 D25 3.07960 0.00135 -0.01073 0.08103 0.06909 -3.13449 D26 0.00555 -0.00059 0.01773 -0.01524 0.00171 0.00726 D27 -1.97258 -0.00110 0.04564 -0.01037 0.03701 -1.93557 D28 0.12627 0.00367 0.02388 0.06436 0.08871 0.21497 D29 2.15994 0.00016 0.03202 0.01464 0.04847 2.20841 D30 1.21838 -0.00183 0.05552 -0.07506 -0.01803 1.20035 D31 -2.96595 0.00294 0.03376 -0.00032 0.03366 -2.93229 D32 -0.93228 -0.00057 0.04190 -0.05005 -0.00657 -0.93885 D33 0.01686 -0.00056 0.00648 -0.02508 -0.01878 -0.00193 D34 -3.11169 -0.00104 0.00960 -0.04501 -0.03520 3.13629 D35 3.09081 0.00139 -0.02203 0.07139 0.04870 3.13951 D36 -0.03774 0.00090 -0.01890 0.05147 0.03228 -0.00546 D37 0.10230 -0.00156 0.01507 0.04061 0.05677 0.15907 D38 2.40722 -0.00547 -0.16692 -0.01844 -0.17474 2.23248 D39 2.33577 -0.00138 0.05099 -0.00442 0.04426 2.38003 D40 -1.64249 -0.00530 -0.13100 -0.06347 -0.18725 -1.82974 D41 -2.02419 -0.00042 0.05671 0.01062 0.06543 -1.95877 D42 0.28073 -0.00434 -0.12528 -0.04843 -0.16608 0.11465 D43 -0.21781 -0.00726 -0.01832 -0.06718 -0.07770 -0.29551 D44 1.94640 -0.00332 -0.03047 -0.02013 -0.04561 1.90078 D45 -2.33941 -0.00274 -0.02934 -0.01509 -0.04007 -2.37948 D46 0.09872 0.00617 0.00034 0.01732 0.01082 0.10955 D47 -1.68522 -0.01929 -0.10825 -0.08716 -0.16460 -1.84982 Item Value Threshold Converged? Maximum Force 0.019292 0.000450 NO RMS Force 0.004140 0.000300 NO Maximum Displacement 0.645376 0.001800 NO RMS Displacement 0.081821 0.001200 NO Predicted change in Energy=-1.237538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991903 -1.124089 0.023747 2 6 0 1.679001 -1.578202 0.101430 3 6 0 0.592322 -0.672275 0.100825 4 6 0 0.859061 0.705430 0.018074 5 6 0 2.193136 1.154459 -0.060247 6 6 0 3.253348 0.251648 -0.058932 7 1 0 -0.886352 -2.068707 0.847418 8 1 0 3.817031 -1.835242 0.016458 9 1 0 1.480944 -2.648081 0.152123 10 6 0 -0.764009 -1.256471 0.108797 11 6 0 -0.198754 1.775717 -0.001427 12 1 0 2.397175 2.223686 -0.122561 13 1 0 4.278983 0.609274 -0.124760 14 1 0 -0.261623 2.272058 -0.982130 15 8 0 -1.514881 1.374665 0.337218 16 16 0 -2.181336 -0.101572 0.401976 17 8 0 -3.096984 -0.373965 -0.718220 18 1 0 0.003505 2.537737 0.800030 19 1 0 -0.955698 -1.729004 -0.885366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391390 0.000000 3 C 2.442963 1.414770 0.000000 4 C 2.810016 2.427802 1.405727 0.000000 5 C 2.415961 2.785302 2.434236 1.409793 0.000000 6 C 1.402798 2.419222 2.821385 2.438126 1.392522 7 H 4.075733 2.716271 2.166541 3.380845 4.549274 8 H 1.089324 2.155101 3.429046 3.899308 3.403121 9 H 2.149891 1.089238 2.167047 3.413319 3.874485 10 C 3.759206 2.464115 1.476815 2.547870 3.819144 11 C 4.311590 3.845168 2.574669 1.504948 2.471955 12 H 3.403338 3.875603 3.419647 2.165796 1.090304 13 H 2.164065 3.405308 3.909568 3.424254 2.156883 14 H 4.809474 4.445742 3.251324 2.170407 2.850393 15 O 5.162668 4.356134 2.947228 2.487032 3.735754 16 S 5.286872 4.144028 2.847732 3.169014 4.574634 17 O 6.179624 4.993200 3.790884 4.166236 5.545663 18 H 4.789793 4.498476 3.337630 2.168128 2.729106 19 H 4.095847 2.817471 2.117927 3.167968 4.348601 6 7 8 9 10 6 C 0.000000 7 H 4.831421 0.000000 8 H 2.162991 4.781925 0.000000 9 H 3.405053 2.534403 2.477179 0.000000 10 C 4.294381 1.104652 4.618379 2.641641 0.000000 11 C 3.774004 3.996614 5.400544 4.734444 3.086394 12 H 2.150818 5.490632 4.302350 4.964781 4.707239 13 H 1.088190 5.898932 2.491787 4.303028 5.382130 14 H 4.158049 4.751817 5.873884 5.341427 3.727335 15 O 4.914683 3.537253 6.231828 5.019135 2.745699 16 S 5.465619 2.396878 6.255769 4.467599 1.851638 17 O 6.415042 3.195351 7.104836 5.185222 2.627841 18 H 4.065157 4.691846 5.854905 5.430960 3.932289 19 H 4.724620 1.767129 4.858345 2.803268 1.117314 11 12 13 14 15 11 C 0.000000 12 H 2.637081 0.000000 13 H 4.628816 2.479422 0.000000 14 H 1.100948 2.794710 4.910910 0.000000 15 O 1.416937 4.029443 5.862432 2.028953 0.000000 16 S 2.759996 5.161853 6.520620 3.351890 1.620997 17 O 3.678949 6.106422 7.464841 3.887204 2.583546 18 H 1.124241 2.584464 4.780577 1.821257 1.967849 19 H 3.692882 5.239025 5.783420 4.061969 3.382330 16 17 18 19 16 S 0.000000 17 O 1.472226 0.000000 18 H 3.449338 4.516208 0.000000 19 H 2.409974 2.539523 4.686759 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 -3.030887 -0.972738 0.007494 2 6 0 -1.744849 -1.497930 -0.071536 3 6 0 -0.609770 -0.653534 -0.058616 4 6 0 -0.800220 0.735885 0.037877 5 6 0 -2.107681 1.257166 0.117437 6 6 0 -3.216158 0.414425 0.103909 7 1 0 0.791826 -2.121816 -0.815963 8 1 0 -3.894076 -1.637212 0.005188 9 1 0 -1.606065 -2.576544 -0.132926 10 6 0 0.712219 -1.311725 -0.069190 11 6 0 0.315064 1.745781 0.071339 12 1 0 -2.252510 2.335340 0.190424 13 1 0 -4.220665 0.827521 0.170819 14 1 0 0.402158 2.227738 1.057351 15 8 0 1.608081 1.276081 -0.268073 16 16 0 2.192132 -0.234003 -0.346570 17 8 0 3.087769 -0.568160 0.773083 18 1 0 0.157771 2.526051 -0.722609 19 1 0 0.874346 -1.804370 0.920460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3584781 0.6725386 0.5439603 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9877684513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.019905 -0.001739 0.010065 Ang= 2.56 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) = -0.696263984781E-01 A.U. after 19 cycles NFock= 18 Conv=0.27D-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 -0.000219067 0.000917382 -0.000313177 2 6 -0.000658574 0.001655357 0.000800881 3 6 0.005374350 0.003727623 -0.000891402 4 6 -0.001796498 -0.001937371 0.000159842 5 6 -0.000368316 -0.001314859 0.000852689 6 6 -0.001389412 -0.000473480 0.000123110 7 1 0.002503896 -0.000060722 0.000567004 8 1 -0.000086041 0.000116620 0.000285589 9 1 0.000107116 0.000043352 0.000282681 10 6 -0.011047350 0.004401446 -0.004292280 11 6 0.004969471 -0.002253153 0.004574050 12 1 0.000075266 -0.000213010 -0.000175483 13 1 -0.000049867 -0.000031631 0.000034023 14 1 -0.000323355 0.000645736 -0.003934082 15 8 0.001046937 0.011460659 0.005493032 16 16 -0.008157330 -0.016387242 -0.006023149 17 8 0.008888507 0.002048798 0.005833075 18 1 0.000562816 -0.000974694 -0.004144631 19 1 0.000567451 -0.001370810 0.000768226 ------------------------------------------------------------------- Cartesian Forces: Max 0.016387242 RMS 0.004116711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011495464 RMS 0.002100333 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-1.24D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 1.4270D+00 1.7913D+00 Trust test= 8.25D-01 RLast= 5.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00884 0.01302 0.01531 0.01658 Eigenvalues --- 0.02011 0.02040 0.02126 0.02131 0.02136 Eigenvalues --- 0.02171 0.02459 0.03655 0.05045 0.06499 Eigenvalues --- 0.07164 0.09441 0.10863 0.11704 0.12380 Eigenvalues --- 0.13021 0.15986 0.15999 0.16000 0.16008 Eigenvalues --- 0.21876 0.22001 0.22524 0.23191 0.24232 Eigenvalues --- 0.24646 0.29085 0.32256 0.32515 0.32684 Eigenvalues --- 0.32800 0.33617 0.34345 0.34861 0.34881 Eigenvalues --- 0.34976 0.35123 0.40729 0.40845 0.41552 Eigenvalues --- 0.43910 0.45908 0.46083 0.47657 0.54847 Eigenvalues --- 1.06884 RFO step: Lambda=-2.81268218D-03 EMin= 7.06880532D-03 Quartic linear search produced a step of 0.05181. Iteration 1 RMS(Cart)= 0.04694912 RMS(Int)= 0.00265948 Iteration 2 RMS(Cart)= 0.00263321 RMS(Int)= 0.00028402 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00028397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 -0.00106 0.00048 -0.00395 -0.00343 2.62591 R2 2.65090 -0.00197 0.00075 -0.00756 -0.00674 2.64416 R3 2.05852 -0.00014 0.00019 -0.00125 -0.00106 2.05746 R4 2.67353 -0.00159 -0.00013 -0.00279 -0.00296 2.67057 R5 2.05836 -0.00005 0.00001 -0.00032 -0.00031 2.05805 R6 2.65644 -0.00416 0.00109 -0.01207 -0.01098 2.64546 R7 2.79078 0.00299 -0.00022 0.00742 0.00736 2.79813 R8 2.66412 -0.00123 0.00049 -0.00520 -0.00475 2.65937 R9 2.84394 -0.00278 0.00115 -0.01047 -0.00938 2.83456 R10 2.63149 -0.00161 0.00061 -0.00545 -0.00479 2.62669 R11 2.06038 -0.00018 0.00017 -0.00115 -0.00098 2.05940 R12 2.05638 -0.00006 0.00020 -0.00122 -0.00102 2.05536 R13 2.08749 0.00015 -0.00058 0.00357 0.00298 2.09047 R14 3.49909 -0.00580 -0.00310 -0.01874 -0.02179 3.47730 R15 2.11142 -0.00020 0.00072 0.00033 0.00105 2.11247 R16 2.08049 0.00381 0.00051 0.00573 0.00624 2.08673 R17 2.67762 0.00370 0.00023 0.00169 0.00181 2.67944 R18 2.12451 -0.00351 0.00027 -0.00560 -0.00534 2.11917 R19 3.06324 0.01150 0.00226 0.03098 0.03313 3.09637 R20 2.78210 -0.01035 0.00189 0.00030 0.00220 2.78430 A1 2.09350 -0.00057 0.00001 -0.00124 -0.00120 2.09231 A2 2.09676 0.00030 -0.00015 0.00171 0.00154 2.09830 A3 2.09287 0.00027 0.00014 -0.00044 -0.00032 2.09255 A4 2.11269 0.00033 0.00009 -0.00050 -0.00053 2.11216 A5 2.08834 -0.00026 0.00012 -0.00089 -0.00075 2.08759 A6 2.08210 -0.00007 -0.00020 0.00153 0.00134 2.08344 A7 2.07356 0.00021 0.00016 0.00096 0.00110 2.07465 A8 2.03994 -0.00093 -0.00042 0.00513 0.00496 2.04491 A9 2.16794 0.00072 0.00017 -0.00469 -0.00505 2.16289 A10 2.08862 -0.00009 -0.00024 -0.00015 -0.00032 2.08830 A11 2.17049 0.00129 0.00098 0.00056 0.00083 2.17132 A12 2.02406 -0.00120 -0.00069 -0.00027 -0.00062 2.02344 A13 2.11054 0.00042 0.00009 0.00056 0.00046 2.11101 A14 2.08589 -0.00008 0.00005 0.00048 0.00045 2.08634 A15 2.08676 -0.00033 -0.00004 -0.00104 -0.00116 2.08560 A16 2.08746 -0.00030 -0.00010 0.00040 0.00033 2.08779 A17 2.09616 0.00013 0.00019 -0.00108 -0.00092 2.09524 A18 2.09956 0.00016 -0.00009 0.00071 0.00058 2.10014 A19 1.97816 -0.00211 0.00015 -0.01777 -0.01734 1.96082 A20 2.04555 0.00071 -0.00264 0.00028 -0.00258 2.04298 A21 1.89659 -0.00052 0.00080 -0.00209 -0.00152 1.89507 A22 1.84208 0.00065 0.00128 0.00466 0.00594 1.84801 A23 1.83898 -0.00006 0.00042 0.00079 0.00107 1.84005 A24 1.84766 0.00148 0.00030 0.01639 0.01669 1.86435 A25 1.95228 -0.00085 -0.00003 -0.00675 -0.00675 1.94553 A26 2.03588 0.00094 0.00046 0.00459 0.00395 2.03983 A27 1.92447 -0.00030 -0.00108 0.00472 0.00394 1.92842 A28 1.86237 0.00010 0.00172 -0.01469 -0.01229 1.85008 A29 1.91742 -0.00026 0.00016 -0.00254 -0.00240 1.91502 A30 1.76051 0.00046 -0.00123 0.01612 0.01474 1.77525 A31 2.27733 -0.00437 -0.00532 -0.02641 -0.03243 2.24489 A32 1.82037 0.00029 0.00503 0.00321 0.00739 1.82775 A33 1.81336 -0.00297 0.00948 -0.00086 0.00859 1.82195 A34 1.97557 -0.00023 -0.01582 -0.09071 -0.10652 1.86905 D1 -0.00175 -0.00011 0.00067 -0.00453 -0.00391 -0.00565 D2 3.12748 -0.00004 -0.00130 0.00892 0.00749 3.13497 D3 -3.13214 -0.00014 0.00113 -0.00757 -0.00642 -3.13856 D4 -0.00291 -0.00007 -0.00084 0.00588 0.00497 0.00206 D5 0.00193 0.00018 0.00022 0.00623 0.00650 0.00843 D6 -3.13630 0.00007 0.00107 -0.00391 -0.00280 -3.13910 D7 3.13234 0.00021 -0.00023 0.00928 0.00902 3.14137 D8 -0.00589 0.00010 0.00061 -0.00086 -0.00028 -0.00617 D9 0.00152 -0.00022 -0.00080 -0.00858 -0.00946 -0.00793 D10 3.08239 -0.00027 -0.00338 0.01545 0.01180 3.09419 D11 -3.12775 -0.00029 0.00116 -0.02197 -0.02081 3.13463 D12 -0.04688 -0.00034 -0.00142 0.00207 0.00045 -0.04643 D13 -0.00148 0.00047 0.00005 0.01984 0.02004 0.01855 D14 3.13424 0.00037 -0.00289 0.04702 0.04423 -3.10471 D15 -3.07757 0.00058 0.00284 -0.00648 -0.00315 -3.08072 D16 0.05816 0.00049 -0.00010 0.02071 0.02105 0.07920 D17 0.80915 -0.00112 -0.00031 -0.05841 -0.05865 0.75050 D18 2.96221 -0.00148 -0.00065 -0.06756 -0.06786 2.89435 D19 -1.22885 0.00055 -0.00143 -0.04743 -0.04883 -1.27768 D20 -2.39679 -0.00120 -0.00305 -0.03269 -0.03596 -2.43275 D21 -0.24373 -0.00156 -0.00339 -0.04185 -0.04516 -0.28889 D22 1.84839 0.00047 -0.00417 -0.02172 -0.02614 1.82226 D23 0.00172 -0.00040 0.00083 -0.01849 -0.01779 -0.01607 D24 -3.13971 -0.00024 -0.00266 0.00853 0.00583 -3.13388 D25 -3.13449 -0.00032 0.00358 -0.04346 -0.03999 3.10870 D26 0.00726 -0.00016 0.00009 -0.01643 -0.01638 -0.00911 D27 -1.93557 0.00083 0.00192 0.06906 0.07140 -1.86418 D28 0.21497 0.00099 0.00460 0.04667 0.05190 0.26688 D29 2.20841 0.00196 0.00251 0.07365 0.07636 2.28477 D30 1.20035 0.00073 -0.00093 0.09534 0.09478 1.29513 D31 -2.93229 0.00090 0.00174 0.07294 0.07529 -2.85700 D32 -0.93885 0.00187 -0.00034 0.09992 0.09974 -0.83911 D33 -0.00193 0.00007 -0.00097 0.00528 0.00433 0.00240 D34 3.13629 0.00019 -0.00182 0.01544 0.01366 -3.13323 D35 3.13951 -0.00009 0.00252 -0.02175 -0.01928 3.12023 D36 -0.00546 0.00002 0.00167 -0.01160 -0.00995 -0.01541 D37 0.15907 0.00070 0.00294 0.00290 0.00513 0.16420 D38 2.23248 -0.00071 -0.00905 -0.09726 -0.10652 2.12596 D39 2.38003 -0.00105 0.00229 -0.01681 -0.01498 2.36505 D40 -1.82974 -0.00246 -0.00970 -0.11697 -0.12663 -1.95637 D41 -1.95877 -0.00024 0.00339 -0.00728 -0.00424 -1.96300 D42 0.11465 -0.00165 -0.00860 -0.10744 -0.11589 -0.00124 D43 -0.29551 -0.00056 -0.00403 -0.09257 -0.09611 -0.39161 D44 1.90078 -0.00092 -0.00236 -0.11051 -0.11241 1.78838 D45 -2.37948 -0.00098 -0.00208 -0.11170 -0.11330 -2.49277 D46 0.10955 -0.00027 0.00056 0.06446 0.06456 0.17411 D47 -1.84982 0.00317 -0.00853 0.10454 0.09598 -1.75384 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.265298 0.001800 NO RMS Displacement 0.047749 0.001200 NO Predicted change in Energy=-1.724798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991920 -1.118094 0.042700 2 6 0 1.682557 -1.579194 0.104892 3 6 0 0.592025 -0.680796 0.077213 4 6 0 0.849773 0.692744 -0.004779 5 6 0 2.179117 1.148342 -0.080342 6 6 0 3.243559 0.254801 -0.055716 7 1 0 -0.860363 -2.103178 0.804674 8 1 0 3.822342 -1.821960 0.062142 9 1 0 1.491600 -2.649087 0.175177 10 6 0 -0.767496 -1.267414 0.085910 11 6 0 -0.208532 1.755701 0.003409 12 1 0 2.377960 2.218344 -0.136815 13 1 0 4.267301 0.618555 -0.106910 14 1 0 -0.339655 2.203227 -0.997536 15 8 0 -1.503578 1.367466 0.430684 16 16 0 -2.167272 -0.130478 0.451976 17 8 0 -3.041374 -0.233575 -0.729630 18 1 0 0.045517 2.556860 0.745825 19 1 0 -0.968630 -1.715194 -0.918418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389572 0.000000 3 C 2.439655 1.413204 0.000000 4 C 2.805385 2.422243 1.399918 0.000000 5 C 2.410917 2.778549 2.426815 1.407279 0.000000 6 C 1.399231 2.413722 2.814896 2.434050 1.389985 7 H 4.048590 2.688996 2.159121 3.375939 4.538069 8 H 1.088763 2.153936 3.425993 3.894147 3.397526 9 H 2.147661 1.089072 2.166334 3.407663 3.867614 10 C 3.762628 2.469884 1.480707 2.542834 3.813928 11 C 4.301527 3.835106 2.565708 1.499985 2.465110 12 H 3.397204 3.868242 3.411800 2.163387 1.089785 13 H 2.159845 3.399391 3.902546 3.419859 2.154505 14 H 4.817952 4.428475 3.215696 2.163761 2.880667 15 O 5.151508 4.352057 2.951587 2.486591 3.724433 16 S 5.268790 4.128005 2.838488 3.160519 4.561780 17 O 6.146503 4.982232 3.748678 4.065034 5.439191 18 H 4.762453 4.494178 3.350840 2.164523 2.686768 19 H 4.119009 2.845075 2.120591 3.152696 4.337110 6 7 8 9 10 6 C 0.000000 7 H 4.810666 0.000000 8 H 2.159124 4.749543 0.000000 9 H 3.399299 2.495198 2.475737 0.000000 10 C 4.292523 1.106231 4.623278 2.649624 0.000000 11 C 3.764722 3.994729 5.389903 4.724629 3.075463 12 H 2.147403 5.481668 4.295332 4.957303 4.700426 13 H 1.087652 5.876373 2.486500 4.296693 5.379892 14 H 4.186026 4.697257 5.886193 5.317302 3.660908 15 O 4.899991 3.549502 6.218816 5.016879 2.757404 16 S 5.448236 2.392478 6.236069 4.450545 1.840109 17 O 6.339799 3.256733 7.089461 5.215480 2.627632 18 H 4.021121 4.747635 5.822876 5.433109 3.965041 19 H 4.729447 1.769548 4.891453 2.849709 1.117871 11 12 13 14 15 11 C 0.000000 12 H 2.631281 0.000000 13 H 4.619346 2.475849 0.000000 14 H 1.104249 2.850702 4.952620 0.000000 15 O 1.417898 4.014023 5.844050 2.023123 0.000000 16 S 2.756002 5.150026 6.502087 3.299613 1.638530 17 O 3.538299 5.977668 7.384486 3.648158 2.504891 18 H 1.121417 2.516731 4.723097 1.820088 1.978299 19 H 3.670781 5.223341 5.789638 3.969369 3.407204 16 17 18 19 16 S 0.000000 17 O 1.473389 0.000000 18 H 3.493504 4.415019 0.000000 19 H 2.413721 2.554820 4.695598 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 -3.035541 -0.937590 -0.013732 2 6 0 -1.758850 -1.483590 -0.067189 3 6 0 -0.611847 -0.659167 -0.024103 4 6 0 -0.779368 0.727877 0.064306 5 6 0 -2.076482 1.269626 0.130920 6 6 0 -3.197161 0.448313 0.091150 7 1 0 0.750459 -2.169946 -0.747616 8 1 0 -3.910280 -1.585091 -0.045032 9 1 0 -1.638093 -2.563318 -0.142559 10 6 0 0.706130 -1.334023 -0.024418 11 6 0 0.346646 1.718827 0.072284 12 1 0 -2.204972 2.350062 0.192410 13 1 0 -4.195169 0.878426 0.135535 14 1 0 0.497630 2.150983 1.077177 15 8 0 1.617243 1.248573 -0.345899 16 16 0 2.181058 -0.289697 -0.370786 17 8 0 3.035449 -0.456947 0.817877 18 1 0 0.152804 2.539235 -0.667265 19 1 0 0.868000 -1.799845 0.978799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3677610 0.6782453 0.5510279 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 339.7243603788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008522 0.000202 0.003612 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714128823427E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-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 0.000843035 -0.002055060 -0.000551035 2 6 -0.001735347 -0.000872785 0.000892336 3 6 0.001524464 -0.000762529 0.000360982 4 6 -0.001472629 0.000294866 0.001785837 5 6 0.001132810 0.001560337 0.001983804 6 6 0.001488335 0.001420929 -0.000284180 7 1 0.001628458 -0.000251044 0.000043036 8 1 0.000182625 -0.000365511 0.000238735 9 1 -0.000045451 -0.000172194 -0.000161592 10 6 -0.006691711 0.002376528 -0.002257516 11 6 0.000821600 0.000387007 -0.000575117 12 1 0.000139627 0.000373736 -0.000847396 13 1 0.000500153 0.000286459 -0.000286540 14 1 0.000208460 0.001021142 -0.003413052 15 8 0.003959340 0.008818251 0.010922323 16 16 -0.006300807 -0.007448850 -0.012455396 17 8 0.004531779 -0.003048790 0.006593623 18 1 -0.000937468 -0.001084534 -0.002884241 19 1 0.000222724 -0.000477957 0.000895388 ------------------------------------------------------------------- Cartesian Forces: Max 0.012455396 RMS 0.003381527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010002904 RMS 0.001748138 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 7 8 DE= -1.79D-03 DEPred=-1.72D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.4000D+00 1.2155D+00 Trust test= 1.04D+00 RLast= 4.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00804 0.01356 0.01515 0.01660 Eigenvalues --- 0.02016 0.02036 0.02128 0.02133 0.02145 Eigenvalues --- 0.02175 0.03218 0.04426 0.05372 0.06469 Eigenvalues --- 0.07105 0.09272 0.10704 0.11647 0.12473 Eigenvalues --- 0.12941 0.15989 0.15995 0.16000 0.16011 Eigenvalues --- 0.21470 0.22000 0.22489 0.22892 0.24167 Eigenvalues --- 0.24705 0.28820 0.31235 0.32591 0.32747 Eigenvalues --- 0.32795 0.33068 0.33990 0.34862 0.34883 Eigenvalues --- 0.34973 0.35105 0.38741 0.40703 0.40979 Eigenvalues --- 0.43893 0.45925 0.46347 0.50449 0.51216 Eigenvalues --- 1.02291 RFO step: Lambda=-3.04773189D-03 EMin= 5.79306794D-03 Quartic linear search produced a step of 0.22527. Iteration 1 RMS(Cart)= 0.04218832 RMS(Int)= 0.00275876 Iteration 2 RMS(Cart)= 0.00268543 RMS(Int)= 0.00075811 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00075801 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62591 0.00165 -0.00077 0.00138 0.00076 2.62668 R2 2.64416 0.00288 -0.00152 0.00314 0.00189 2.64605 R3 2.05746 0.00038 -0.00024 0.00039 0.00015 2.05761 R4 2.67057 0.00027 -0.00067 -0.00213 -0.00290 2.66767 R5 2.05805 0.00017 -0.00007 0.00031 0.00024 2.05828 R6 2.64546 0.00144 -0.00247 -0.00636 -0.00874 2.63672 R7 2.79813 0.00138 0.00166 0.01186 0.01421 2.81234 R8 2.65937 0.00277 -0.00107 0.00384 0.00261 2.66198 R9 2.83456 0.00105 -0.00211 -0.00463 -0.00704 2.82752 R10 2.62669 0.00180 -0.00108 0.00081 -0.00017 2.62652 R11 2.05940 0.00044 -0.00022 0.00055 0.00033 2.05973 R12 2.05536 0.00058 -0.00023 0.00117 0.00094 2.05630 R13 2.09047 0.00008 0.00067 0.00318 0.00385 2.09432 R14 3.47730 -0.00377 -0.00491 -0.02869 -0.03321 3.44409 R15 2.11247 -0.00065 0.00024 -0.00271 -0.00248 2.10999 R16 2.08673 0.00348 0.00141 0.02038 0.02179 2.10851 R17 2.67944 0.00276 0.00041 0.01217 0.01187 2.69131 R18 2.11917 -0.00290 -0.00120 -0.01825 -0.01946 2.09972 R19 3.09637 0.01000 0.00746 0.03685 0.04384 3.14021 R20 2.78430 -0.00776 0.00050 -0.01479 -0.01430 2.77000 A1 2.09231 -0.00015 -0.00027 -0.00140 -0.00157 2.09074 A2 2.09830 -0.00011 0.00035 0.00024 0.00053 2.09883 A3 2.09255 0.00026 -0.00007 0.00118 0.00105 2.09360 A4 2.11216 0.00021 -0.00012 -0.00073 -0.00112 2.11104 A5 2.08759 -0.00009 -0.00017 -0.00019 -0.00023 2.08736 A6 2.08344 -0.00012 0.00030 0.00091 0.00134 2.08478 A7 2.07465 0.00068 0.00025 0.00387 0.00401 2.07866 A8 2.04491 -0.00134 0.00112 0.00116 0.00320 2.04811 A9 2.16289 0.00066 -0.00114 -0.00483 -0.00689 2.15600 A10 2.08830 -0.00038 -0.00007 -0.00139 -0.00115 2.08714 A11 2.17132 0.00020 0.00019 -0.00339 -0.00497 2.16635 A12 2.02344 0.00019 -0.00014 0.00485 0.00611 2.02955 A13 2.11101 -0.00009 0.00010 -0.00048 -0.00079 2.11021 A14 2.08634 0.00014 0.00010 0.00158 0.00184 2.08817 A15 2.08560 -0.00004 -0.00026 -0.00077 -0.00088 2.08472 A16 2.08779 -0.00027 0.00007 -0.00017 -0.00005 2.08774 A17 2.09524 0.00025 -0.00021 0.00018 -0.00005 2.09518 A18 2.10014 0.00002 0.00013 -0.00001 0.00009 2.10024 A19 1.96082 -0.00207 -0.00391 -0.03857 -0.04178 1.91904 A20 2.04298 0.00074 -0.00058 0.00095 -0.00016 2.04282 A21 1.89507 0.00039 -0.00034 0.00844 0.00718 1.90225 A22 1.84801 0.00087 0.00134 0.00845 0.00938 1.85739 A23 1.84005 -0.00011 0.00024 -0.00390 -0.00395 1.83610 A24 1.86435 0.00018 0.00376 0.02687 0.03061 1.89496 A25 1.94553 -0.00022 -0.00152 -0.00290 -0.00399 1.94154 A26 2.03983 0.00000 0.00089 -0.00556 -0.00819 2.03164 A27 1.92842 0.00016 0.00089 0.00386 0.00590 1.93432 A28 1.85008 0.00098 -0.00277 0.00550 0.00441 1.85449 A29 1.91502 -0.00043 -0.00054 -0.00990 -0.01066 1.90436 A30 1.77525 -0.00053 0.00332 0.00924 0.01304 1.78829 A31 2.24489 -0.00283 -0.00731 -0.03345 -0.04364 2.20125 A32 1.82775 0.00066 0.00166 0.00306 0.00237 1.83012 A33 1.82195 -0.00238 0.00194 -0.00072 0.00075 1.82270 A34 1.86905 0.00354 -0.02400 0.05614 0.03340 1.90244 D1 -0.00565 0.00016 -0.00088 0.00191 0.00091 -0.00475 D2 3.13497 -0.00017 0.00169 -0.00434 -0.00286 3.13211 D3 -3.13856 0.00013 -0.00145 -0.00093 -0.00240 -3.14096 D4 0.00206 -0.00019 0.00112 -0.00718 -0.00616 -0.00410 D5 0.00843 0.00010 0.00146 0.00938 0.01088 0.01931 D6 -3.13910 0.00020 -0.00063 0.00965 0.00908 -3.13002 D7 3.14137 0.00012 0.00203 0.01221 0.01417 -3.12765 D8 -0.00617 0.00022 -0.00006 0.01248 0.01237 0.00620 D9 -0.00793 -0.00030 -0.00213 -0.01751 -0.01965 -0.02758 D10 3.09419 -0.00038 0.00266 -0.01213 -0.00993 3.08426 D11 3.13463 0.00002 -0.00469 -0.01127 -0.01589 3.11874 D12 -0.04643 -0.00006 0.00010 -0.00589 -0.00617 -0.05260 D13 0.01855 0.00018 0.00451 0.02165 0.02631 0.04486 D14 -3.10471 -0.00012 0.00996 0.01659 0.02656 -3.07815 D15 -3.08072 0.00032 -0.00071 0.01572 0.01569 -3.06503 D16 0.07920 0.00001 0.00474 0.01066 0.01594 0.09514 D17 0.75050 -0.00040 -0.01321 -0.02786 -0.04122 0.70928 D18 2.89435 -0.00040 -0.01529 -0.04901 -0.06391 2.83044 D19 -1.27768 0.00068 -0.01100 -0.00608 -0.01722 -1.29490 D20 -2.43275 -0.00049 -0.00810 -0.02196 -0.03075 -2.46350 D21 -0.28889 -0.00048 -0.01017 -0.04311 -0.05344 -0.34233 D22 1.82226 0.00059 -0.00589 -0.00018 -0.00675 1.81551 D23 -0.01607 0.00008 -0.00401 -0.01070 -0.01486 -0.03093 D24 -3.13388 -0.00053 0.00131 -0.02644 -0.02520 3.12410 D25 3.10870 0.00036 -0.00901 -0.00615 -0.01520 3.09351 D26 -0.00911 -0.00025 -0.00369 -0.02188 -0.02554 -0.03465 D27 -1.86418 0.00020 0.01608 0.08205 0.09908 -1.76510 D28 0.26688 0.00136 0.01169 0.08277 0.09540 0.36228 D29 2.28477 0.00078 0.01720 0.09399 0.11131 2.39608 D30 1.29513 -0.00009 0.02135 0.07722 0.09939 1.39452 D31 -2.85700 0.00107 0.01696 0.07795 0.09571 -2.76129 D32 -0.83911 0.00050 0.02247 0.08917 0.11162 -0.72749 D33 0.00240 -0.00022 0.00098 -0.00502 -0.00397 -0.00157 D34 -3.13323 -0.00032 0.00308 -0.00530 -0.00217 -3.13540 D35 3.12023 0.00040 -0.00434 0.01074 0.00639 3.12661 D36 -0.01541 0.00029 -0.00224 0.01047 0.00819 -0.00722 D37 0.16420 -0.00052 0.00116 -0.00907 -0.00929 0.15490 D38 2.12596 0.00271 -0.02400 0.05378 0.02892 2.15488 D39 2.36505 -0.00202 -0.00337 -0.05283 -0.05712 2.30793 D40 -1.95637 0.00121 -0.02853 0.01002 -0.01891 -1.97528 D41 -1.96300 -0.00168 -0.00095 -0.04197 -0.04365 -2.00665 D42 -0.00124 0.00155 -0.02611 0.02088 -0.00544 -0.00668 D43 -0.39161 -0.00175 -0.02165 -0.14513 -0.16571 -0.55732 D44 1.78838 -0.00124 -0.02532 -0.14838 -0.17313 1.61525 D45 -2.49277 -0.00157 -0.02552 -0.15350 -0.17785 -2.67062 D46 0.17411 0.00146 0.01454 0.10375 0.11726 0.29136 D47 -1.75384 0.00243 0.02162 0.08107 0.10175 -1.65209 Item Value Threshold Converged? Maximum Force 0.010003 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.219217 0.001800 NO RMS Displacement 0.042649 0.001200 NO Predicted change in Energy=-1.839470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990442 -1.118179 0.064987 2 6 0 1.679067 -1.576565 0.112025 3 6 0 0.592914 -0.676431 0.058731 4 6 0 0.849539 0.693383 -0.009037 5 6 0 2.180703 1.148992 -0.077889 6 6 0 3.244083 0.254688 -0.042466 7 1 0 -0.834006 -2.114359 0.740656 8 1 0 3.819649 -1.822654 0.106320 9 1 0 1.485296 -2.645785 0.186669 10 6 0 -0.776785 -1.258128 0.039334 11 6 0 -0.211682 1.748032 0.008635 12 1 0 2.381703 2.218001 -0.147399 13 1 0 4.268925 0.617263 -0.090489 14 1 0 -0.413773 2.135411 -1.018038 15 8 0 -1.474130 1.367229 0.546689 16 16 0 -2.155382 -0.146487 0.469872 17 8 0 -3.050559 -0.208733 -0.689188 18 1 0 0.083354 2.594413 0.665281 19 1 0 -0.972584 -1.693025 -0.970237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389977 0.000000 3 C 2.437893 1.411669 0.000000 4 C 2.805476 2.419800 1.395292 0.000000 5 C 2.411671 2.777835 2.423202 1.408658 0.000000 6 C 1.400230 2.413842 2.811747 2.434627 1.389896 7 H 4.009402 2.645739 2.137465 3.358538 4.517515 8 H 1.088842 2.154689 3.424604 3.894264 3.398640 9 H 2.147987 1.089197 2.165887 3.404780 3.867029 10 C 3.769913 2.477478 1.488228 2.540800 3.815063 11 C 4.297900 3.826038 2.554977 1.496259 2.467760 12 H 3.397906 3.867781 3.408812 2.165902 1.089960 13 H 2.161122 3.400185 3.899868 3.421202 2.154894 14 H 4.831922 4.408604 3.174793 2.166446 2.930564 15 O 5.132416 4.335609 2.947426 2.482406 3.714233 16 S 5.252392 4.108063 2.828959 3.156626 4.558502 17 O 6.155450 4.988213 3.748735 4.060441 5.439044 18 H 4.753404 4.499939 3.365409 2.157698 2.653378 19 H 4.136147 2.866375 2.131436 3.152615 4.337806 6 7 8 9 10 6 C 0.000000 7 H 4.780845 0.000000 8 H 2.160732 4.705739 0.000000 9 H 3.399791 2.443047 2.476530 0.000000 10 C 4.296823 1.108267 4.631455 2.657877 0.000000 11 C 3.764970 3.980101 5.386183 4.713498 3.058968 12 H 2.146929 5.467977 4.296388 4.956971 4.700467 13 H 1.088149 5.847432 2.488730 4.298009 5.384527 14 H 4.227147 4.618456 5.903586 5.283713 3.572943 15 O 4.883276 3.545255 6.196238 4.999210 2.763368 16 S 5.438534 2.385766 6.216325 4.425069 1.822537 17 O 6.344724 3.254069 7.101924 5.223057 2.608068 18 H 3.995676 4.797892 5.812299 5.445566 3.996714 19 H 4.736520 1.767450 4.913377 2.878777 1.116560 11 12 13 14 15 11 C 0.000000 12 H 2.640240 0.000000 13 H 4.622154 2.475319 0.000000 14 H 1.115778 2.929082 5.009270 0.000000 15 O 1.424179 4.009117 5.826759 2.040301 0.000000 16 S 2.753164 5.153346 6.493769 3.233285 1.661729 17 O 3.517827 5.974282 7.390233 3.543415 2.548760 18 H 1.111122 2.466687 4.690343 1.814216 1.986404 19 H 3.657600 5.217703 5.795239 3.869299 3.452212 16 17 18 19 16 S 0.000000 17 O 1.465823 0.000000 18 H 3.544384 4.417423 0.000000 19 H 2.421716 2.569064 4.708721 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 -3.030243 -0.939974 -0.043344 2 6 0 -1.750883 -1.482009 -0.081693 3 6 0 -0.609393 -0.655474 -0.000146 4 6 0 -0.777427 0.726919 0.086991 5 6 0 -2.077005 1.267132 0.146860 6 6 0 -3.195634 0.444651 0.083558 7 1 0 0.730180 -2.172454 -0.687949 8 1 0 -3.902810 -1.588212 -0.106531 9 1 0 -1.625957 -2.560282 -0.171532 10 6 0 0.719265 -1.325381 0.026616 11 6 0 0.350170 1.710356 0.099823 12 1 0 -2.209090 2.345745 0.231473 13 1 0 -4.195325 0.872412 0.124859 14 1 0 0.563191 2.067656 1.135159 15 8 0 1.592337 1.256590 -0.428765 16 16 0 2.172780 -0.299299 -0.368463 17 8 0 3.046392 -0.437826 0.800403 18 1 0 0.119547 2.584315 -0.546395 19 1 0 0.872849 -1.787832 1.031234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683493 0.6794425 0.5527183 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 339.7868643175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000310 -0.000770 -0.000775 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) = -0.737124890551E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.000373320 -0.001647557 -0.000162852 2 6 -0.000275040 -0.001919765 0.000073011 3 6 -0.003462507 -0.003929987 -0.000039190 4 6 0.001544602 0.002796980 0.001713856 5 6 0.001222490 0.001340560 0.001295514 6 6 0.001402962 0.001075970 -0.000199578 7 1 -0.001174270 -0.001047170 -0.000087728 8 1 0.000084469 -0.000227948 0.000039298 9 1 0.000033921 -0.000129373 -0.000236728 10 6 0.004320069 -0.000603672 -0.000194487 11 6 -0.006019549 0.001311808 -0.009004082 12 1 -0.000099336 0.000276244 -0.000232544 13 1 0.000250923 0.000153624 -0.000216250 14 1 0.000938305 -0.000927906 0.001191374 15 8 0.005920194 0.001048272 0.007959350 16 16 -0.005093973 0.001446890 -0.004232609 17 8 0.001700710 -0.001190981 0.001053412 18 1 -0.001502205 0.001339870 0.000584584 19 1 -0.000165085 0.000834140 0.000695648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009004082 RMS 0.002499079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004864454 RMS 0.001075733 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= -2.30D-03 DEPred=-1.84D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 2.4000D+00 1.3700D+00 Trust test= 1.25D+00 RLast= 4.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00794 0.01367 0.01481 0.01682 Eigenvalues --- 0.02016 0.02050 0.02127 0.02133 0.02141 Eigenvalues --- 0.02174 0.04090 0.04165 0.05054 0.06487 Eigenvalues --- 0.07205 0.09643 0.10922 0.12116 0.12505 Eigenvalues --- 0.12783 0.15987 0.16000 0.16003 0.16012 Eigenvalues --- 0.21435 0.22001 0.22379 0.22933 0.24084 Eigenvalues --- 0.24670 0.28474 0.32177 0.32447 0.32697 Eigenvalues --- 0.32848 0.33774 0.34551 0.34865 0.34882 Eigenvalues --- 0.34981 0.35128 0.40605 0.40921 0.42058 Eigenvalues --- 0.44033 0.46017 0.46420 0.48372 0.51662 Eigenvalues --- 1.02205 RFO step: Lambda=-2.73870731D-03 EMin= 3.04016224D-03 Quartic linear search produced a step of 0.82504. Iteration 1 RMS(Cart)= 0.06620566 RMS(Int)= 0.02084206 Iteration 2 RMS(Cart)= 0.02002067 RMS(Int)= 0.00304585 Iteration 3 RMS(Cart)= 0.00052534 RMS(Int)= 0.00301324 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00301324 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00301324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62668 0.00123 0.00063 0.00149 0.00282 2.62949 R2 2.64605 0.00276 0.00156 0.00493 0.00758 2.65363 R3 2.05761 0.00021 0.00012 0.00011 0.00023 2.05784 R4 2.66767 0.00136 -0.00239 0.00320 0.00042 2.66809 R5 2.05828 0.00010 0.00020 0.00030 0.00049 2.05878 R6 2.63672 0.00486 -0.00721 0.00934 0.00213 2.63885 R7 2.81234 -0.00188 0.01173 -0.00151 0.01320 2.82555 R8 2.66198 0.00211 0.00215 0.00363 0.00508 2.66706 R9 2.82752 0.00340 -0.00581 0.00927 0.00157 2.82908 R10 2.62652 0.00178 -0.00014 0.00230 0.00254 2.62907 R11 2.05973 0.00027 0.00027 0.00041 0.00068 2.06040 R12 2.05630 0.00030 0.00077 0.00046 0.00123 2.05754 R13 2.09432 0.00081 0.00317 0.00541 0.00859 2.10291 R14 3.44409 0.00149 -0.02740 0.00578 -0.01929 3.42480 R15 2.10999 -0.00092 -0.00204 -0.00400 -0.00604 2.10395 R16 2.10851 -0.00159 0.01798 -0.00575 0.01223 2.12074 R17 2.69131 -0.00138 0.00979 -0.00694 -0.00034 2.69097 R18 2.09972 0.00097 -0.01605 0.00228 -0.01377 2.08595 R19 3.14021 0.00190 0.03617 0.02282 0.05733 3.19754 R20 2.77000 -0.00182 -0.01180 -0.00254 -0.01434 2.75567 A1 2.09074 0.00045 -0.00129 0.00209 0.00134 2.09208 A2 2.09883 -0.00035 0.00044 -0.00170 -0.00154 2.09729 A3 2.09360 -0.00010 0.00087 -0.00038 0.00021 2.09381 A4 2.11104 -0.00031 -0.00093 -0.00369 -0.00558 2.10546 A5 2.08736 0.00010 -0.00019 0.00037 0.00065 2.08800 A6 2.08478 0.00021 0.00111 0.00331 0.00489 2.08967 A7 2.07866 0.00036 0.00331 0.00296 0.00599 2.08466 A8 2.04811 -0.00028 0.00264 0.00469 0.01120 2.05931 A9 2.15600 -0.00008 -0.00569 -0.00835 -0.01784 2.13816 A10 2.08714 -0.00059 -0.00095 -0.00093 -0.00001 2.08713 A11 2.16635 -0.00062 -0.00410 -0.01207 -0.02482 2.14153 A12 2.02955 0.00122 0.00504 0.01338 0.02495 2.05450 A13 2.11021 -0.00021 -0.00066 -0.00227 -0.00459 2.10562 A14 2.08817 -0.00004 0.00151 0.00006 0.00228 2.09045 A15 2.08472 0.00026 -0.00072 0.00237 0.00235 2.08708 A16 2.08774 0.00032 -0.00004 0.00232 0.00251 2.09025 A17 2.09518 -0.00009 -0.00004 -0.00083 -0.00100 2.09418 A18 2.10024 -0.00024 0.00008 -0.00143 -0.00148 2.09876 A19 1.91904 0.00093 -0.03447 0.01763 -0.01502 1.90402 A20 2.04282 -0.00004 -0.00013 -0.00096 -0.00282 2.04000 A21 1.90225 0.00020 0.00593 -0.01226 -0.00767 1.89458 A22 1.85739 -0.00049 0.00774 -0.00199 0.00579 1.86318 A23 1.83610 -0.00019 -0.00326 -0.00352 -0.00733 1.82876 A24 1.89496 -0.00045 0.02526 0.00100 0.02657 1.92154 A25 1.94154 0.00019 -0.00330 0.01088 0.00980 1.95134 A26 2.03164 -0.00061 -0.00676 -0.02118 -0.04319 1.98845 A27 1.93432 0.00098 0.00487 0.00997 0.01949 1.95381 A28 1.85449 0.00135 0.00364 0.02590 0.03520 1.88969 A29 1.90436 -0.00026 -0.00879 -0.00031 -0.01007 1.89429 A30 1.78829 -0.00178 0.01076 -0.02681 -0.01179 1.77650 A31 2.20125 -0.00020 -0.03601 -0.02691 -0.07690 2.12436 A32 1.83012 0.00062 0.00195 -0.01110 -0.01887 1.81126 A33 1.82270 -0.00102 0.00062 -0.02001 -0.01993 1.80277 A34 1.90244 0.00060 0.02755 -0.02309 0.00802 1.91047 D1 -0.00475 0.00010 0.00075 -0.00165 -0.00110 -0.00585 D2 3.13211 -0.00005 -0.00236 -0.00431 -0.00695 3.12516 D3 -3.14096 0.00008 -0.00198 -0.00191 -0.00394 3.13829 D4 -0.00410 -0.00007 -0.00509 -0.00458 -0.00979 -0.01389 D5 0.01931 -0.00008 0.00897 -0.00329 0.00571 0.02501 D6 -3.13002 0.00010 0.00749 0.00552 0.01311 -3.11692 D7 -3.12765 -0.00006 0.01169 -0.00303 0.00853 -3.11912 D8 0.00620 0.00012 0.01021 0.00578 0.01593 0.02214 D9 -0.02758 0.00011 -0.01621 0.01029 -0.00577 -0.03335 D10 3.08426 -0.00009 -0.00819 -0.01535 -0.02427 3.05999 D11 3.11874 0.00026 -0.01311 0.01296 0.00010 3.11884 D12 -0.05260 0.00006 -0.00509 -0.01267 -0.01840 -0.07100 D13 0.04486 -0.00032 0.02171 -0.01381 0.00799 0.05286 D14 -3.07815 -0.00064 0.02191 -0.03998 -0.01760 -3.09575 D15 -3.06503 -0.00010 0.01295 0.01326 0.02681 -3.03822 D16 0.09514 -0.00042 0.01315 -0.01291 0.00122 0.09637 D17 0.70928 0.00012 -0.03401 -0.03523 -0.06941 0.63987 D18 2.83044 0.00019 -0.05273 -0.02412 -0.07591 2.75453 D19 -1.29490 -0.00028 -0.01421 -0.03381 -0.04855 -1.34345 D20 -2.46350 -0.00008 -0.02537 -0.06188 -0.08805 -2.55155 D21 -0.34233 -0.00001 -0.04409 -0.05077 -0.09455 -0.43688 D22 1.81551 -0.00048 -0.00557 -0.06046 -0.06719 1.74832 D23 -0.03093 0.00034 -0.01226 0.00918 -0.00323 -0.03416 D24 3.12410 -0.00010 -0.02079 -0.00442 -0.02529 3.09881 D25 3.09351 0.00062 -0.01254 0.03308 0.02059 3.11409 D26 -0.03465 0.00018 -0.02107 0.01949 -0.00147 -0.03612 D27 -1.76510 0.00018 0.08175 0.10215 0.18654 -1.57855 D28 0.36228 0.00170 0.07871 0.12998 0.20868 0.57096 D29 2.39608 -0.00029 0.09184 0.08821 0.17880 2.57488 D30 1.39452 -0.00011 0.08200 0.07690 0.16163 1.55615 D31 -2.76129 0.00141 0.07897 0.10473 0.18377 -2.57752 D32 -0.72749 -0.00059 0.09209 0.06295 0.15389 -0.57359 D33 -0.00157 -0.00011 -0.00328 -0.00038 -0.00352 -0.00509 D34 -3.13540 -0.00029 -0.00179 -0.00922 -0.01094 3.13685 D35 3.12661 0.00033 0.00527 0.01317 0.01849 -3.13808 D36 -0.00722 0.00015 0.00676 0.00433 0.01107 0.00385 D37 0.15490 -0.00020 -0.00767 0.00525 -0.00536 0.14955 D38 2.15488 0.00030 0.02386 -0.03308 -0.01163 2.14325 D39 2.30793 0.00060 -0.04712 0.02622 -0.02239 2.28554 D40 -1.97528 0.00109 -0.01560 -0.01211 -0.02866 -2.00394 D41 -2.00665 -0.00006 -0.03601 0.02165 -0.01541 -2.02206 D42 -0.00668 0.00043 -0.00449 -0.01668 -0.02168 -0.02836 D43 -0.55732 -0.00231 -0.13672 -0.18415 -0.31605 -0.87338 D44 1.61525 -0.00140 -0.14284 -0.16377 -0.30591 1.30934 D45 -2.67062 -0.00193 -0.14673 -0.16568 -0.30904 -2.97965 D46 0.29136 0.00193 0.09674 0.11404 0.20574 0.49711 D47 -1.65209 0.00254 0.08394 0.15175 0.23393 -1.41816 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.355625 0.001800 NO RMS Displacement 0.079337 0.001200 NO Predicted change in Energy=-2.031419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993346 -1.121299 0.090963 2 6 0 1.680680 -1.581617 0.125549 3 6 0 0.598965 -0.676571 0.060516 4 6 0 0.854215 0.695034 0.001081 5 6 0 2.187642 1.153715 -0.057950 6 6 0 3.249069 0.255261 -0.016632 7 1 0 -0.836520 -2.152205 0.630084 8 1 0 3.821903 -1.825890 0.144720 9 1 0 1.486623 -2.651492 0.193567 10 6 0 -0.784447 -1.240057 -0.005232 11 6 0 -0.236141 1.720813 -0.012011 12 1 0 2.389510 2.221654 -0.144846 13 1 0 4.275192 0.615838 -0.067066 14 1 0 -0.559665 1.971937 -1.056861 15 8 0 -1.389574 1.347274 0.734877 16 16 0 -2.136801 -0.156279 0.524953 17 8 0 -3.005891 -0.107784 -0.644998 18 1 0 0.068383 2.653033 0.494629 19 1 0 -0.969714 -1.604298 -1.040888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391468 0.000000 3 C 2.435523 1.411893 0.000000 4 C 2.807673 2.425217 1.396419 0.000000 5 C 2.418063 2.787961 2.426494 1.411346 0.000000 6 C 1.404240 2.419542 2.810216 2.434962 1.391242 7 H 4.002661 2.629909 2.136005 3.370608 4.532996 8 H 1.088964 2.155196 3.422769 3.896519 3.404399 9 H 2.149938 1.089457 2.169320 3.411192 3.877408 10 C 3.780884 2.492111 1.495215 2.535711 3.816574 11 C 4.303231 3.820886 2.539707 1.497087 2.489665 12 H 3.405226 3.878199 3.412907 2.170022 1.090319 13 H 2.164658 3.405496 3.898877 3.422572 2.155751 14 H 4.848660 4.364056 3.099282 2.179169 3.035622 15 O 5.071338 4.286740 2.916334 2.449176 3.669129 16 S 5.238132 4.094420 2.823265 3.153626 4.555948 17 O 6.128598 4.972914 3.717023 3.995292 5.376689 18 H 4.792071 4.546205 3.399447 2.166767 2.654158 19 H 4.149726 2.895803 2.129442 3.114378 4.306008 6 7 8 9 10 6 C 0.000000 7 H 4.786039 0.000000 8 H 2.164570 4.694993 0.000000 9 H 3.405821 2.415953 2.477405 0.000000 10 C 4.301786 1.112812 4.645874 2.681312 0.000000 11 C 3.780814 3.971524 5.391788 4.703959 3.011218 12 H 2.149880 5.489848 4.303279 4.967624 4.698611 13 H 1.088801 5.854714 2.492460 4.303428 5.389630 14 H 4.305288 4.464412 5.921606 5.208355 3.387234 15 O 4.824341 3.544461 6.129987 4.955366 2.758300 16 S 5.428653 2.384429 6.199865 4.411928 1.812327 17 O 6.296918 3.242170 7.084794 5.230328 2.574132 18 H 4.015901 4.891575 5.854237 5.499094 4.016631 19 H 4.722838 1.763544 4.941089 2.941783 1.113364 11 12 13 14 15 11 C 0.000000 12 H 2.676291 0.000000 13 H 4.645011 2.478002 0.000000 14 H 1.122249 3.097057 5.118060 0.000000 15 O 1.424001 3.977427 5.767814 2.071058 0.000000 16 S 2.724759 5.156616 6.485392 3.085255 1.692067 17 O 3.378750 5.898033 7.339742 3.237112 2.575603 18 H 1.103836 2.445945 4.707750 1.807058 1.971893 19 H 3.557117 5.169642 5.778094 3.599702 3.470073 16 17 18 19 16 S 0.000000 17 O 1.458237 0.000000 18 H 3.571553 4.286259 0.000000 19 H 2.431195 2.557793 4.643310 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 -3.026765 -0.926048 -0.070459 2 6 0 -1.750131 -1.479204 -0.090655 3 6 0 -0.607813 -0.656551 0.017948 4 6 0 -0.765051 0.728174 0.106262 5 6 0 -2.063025 1.280632 0.150444 6 6 0 -3.185146 0.462533 0.066104 7 1 0 0.729756 -2.218536 -0.559661 8 1 0 -3.902473 -1.567403 -0.157868 9 1 0 -1.632049 -2.558444 -0.181288 10 6 0 0.729811 -1.320028 0.096872 11 6 0 0.395670 1.671792 0.166105 12 1 0 -2.189439 2.358068 0.259744 13 1 0 -4.183547 0.895136 0.105298 14 1 0 0.714019 1.874492 1.222993 15 8 0 1.534963 1.233245 -0.567017 16 16 0 2.167560 -0.324904 -0.379716 17 8 0 3.012709 -0.366628 0.807902 18 1 0 0.169810 2.635128 -0.323205 19 1 0 0.866269 -1.720698 1.126640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3706049 0.6841470 0.5598121 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 340.3107032537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004353 -0.000667 0.001240 Ang= 0.52 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) = -0.763691243487E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 -0.000467578 0.001401584 0.000302854 2 6 0.000069157 -0.000092013 0.000034549 3 6 -0.005670463 -0.004175458 -0.000971782 4 6 0.005363618 0.003382666 -0.000551253 5 6 -0.001345074 -0.000865364 0.000478787 6 6 -0.000115140 -0.001288690 -0.000035063 7 1 -0.001956925 0.000150726 -0.001053873 8 1 -0.000007171 0.000140057 -0.000258537 9 1 -0.000072673 0.000425392 -0.000133653 10 6 0.013345264 -0.004929406 0.003895689 11 6 -0.006784194 0.001346572 -0.009714655 12 1 -0.000449149 -0.000232055 0.000715906 13 1 -0.000196609 -0.000167243 0.000149562 14 1 0.001755646 -0.002340680 0.004706851 15 8 0.000342852 -0.008321386 0.002823219 16 16 0.001665578 0.009088371 0.003381623 17 8 -0.004981018 0.001085874 -0.004737693 18 1 0.001014871 0.004006346 0.001407440 19 1 -0.001510993 0.001384707 -0.000439970 ------------------------------------------------------------------- Cartesian Forces: Max 0.013345264 RMS 0.003604196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006805809 RMS 0.001640126 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= -2.66D-03 DEPred=-2.03D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.4000D+00 2.3976D+00 Trust test= 1.31D+00 RLast= 7.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00824 0.01384 0.01542 0.01678 Eigenvalues --- 0.02017 0.02048 0.02129 0.02133 0.02156 Eigenvalues --- 0.02188 0.03887 0.04193 0.05319 0.06480 Eigenvalues --- 0.07177 0.09580 0.11102 0.12003 0.12321 Eigenvalues --- 0.12465 0.15990 0.16000 0.16010 0.16013 Eigenvalues --- 0.20316 0.22000 0.22373 0.22859 0.24032 Eigenvalues --- 0.24608 0.28660 0.32210 0.32655 0.32743 Eigenvalues --- 0.32831 0.33785 0.34755 0.34875 0.34931 Eigenvalues --- 0.35013 0.35634 0.40358 0.40912 0.41598 Eigenvalues --- 0.44385 0.46000 0.46429 0.50326 0.54280 Eigenvalues --- 1.06227 RFO step: Lambda=-1.42542949D-03 EMin= 2.22278521D-03 Quartic linear search produced a step of 0.41022. Iteration 1 RMS(Cart)= 0.06142483 RMS(Int)= 0.00669968 Iteration 2 RMS(Cart)= 0.00711328 RMS(Int)= 0.00244644 Iteration 3 RMS(Cart)= 0.00006315 RMS(Int)= 0.00244572 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00244572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 -0.00048 0.00116 -0.00067 0.00106 2.63055 R2 2.65363 -0.00128 0.00311 -0.00298 0.00101 2.65464 R3 2.05784 -0.00011 0.00009 -0.00025 -0.00015 2.05769 R4 2.66809 -0.00085 0.00017 -0.00386 -0.00398 2.66411 R5 2.05878 -0.00041 0.00020 -0.00142 -0.00121 2.05756 R6 2.63885 0.00356 0.00087 0.00691 0.00753 2.64638 R7 2.82555 -0.00488 0.00542 -0.01085 -0.00316 2.82239 R8 2.66706 -0.00234 0.00208 -0.00628 -0.00477 2.66228 R9 2.82908 0.00251 0.00064 0.00508 0.00399 2.83308 R10 2.62907 -0.00002 0.00104 -0.00019 0.00116 2.63022 R11 2.06040 -0.00037 0.00028 -0.00111 -0.00083 2.05957 R12 2.05754 -0.00025 0.00051 -0.00050 0.00000 2.05754 R13 2.10291 -0.00063 0.00352 -0.00268 0.00084 2.10375 R14 3.42480 0.00548 -0.00791 0.01367 0.00788 3.43268 R15 2.10395 0.00021 -0.00248 0.00024 -0.00224 2.10171 R16 2.12074 -0.00541 0.00502 -0.01293 -0.00792 2.11283 R17 2.69097 0.00017 -0.00014 0.00257 -0.00015 2.69082 R18 2.08595 0.00431 -0.00565 0.01017 0.00452 2.09047 R19 3.19754 -0.00642 0.02352 -0.00247 0.01996 3.21750 R20 2.75567 0.00681 -0.00588 0.00358 -0.00230 2.75337 A1 2.09208 0.00052 0.00055 0.00170 0.00269 2.09477 A2 2.09729 -0.00014 -0.00063 -0.00002 -0.00087 2.09642 A3 2.09381 -0.00038 0.00009 -0.00168 -0.00182 2.09200 A4 2.10546 -0.00024 -0.00229 -0.00110 -0.00415 2.10132 A5 2.08800 0.00027 0.00027 0.00177 0.00241 2.09042 A6 2.08967 -0.00004 0.00201 -0.00064 0.00174 2.09141 A7 2.08466 -0.00046 0.00246 -0.00060 0.00166 2.08632 A8 2.05931 0.00000 0.00459 0.00066 0.00841 2.06771 A9 2.13816 0.00046 -0.00732 0.00017 -0.01016 2.12800 A10 2.08713 -0.00021 0.00000 0.00077 0.00238 2.08951 A11 2.14153 -0.00064 -0.01018 -0.00779 -0.02514 2.11639 A12 2.05450 0.00085 0.01023 0.00712 0.02278 2.07728 A13 2.10562 0.00008 -0.00188 -0.00050 -0.00373 2.10189 A14 2.09045 -0.00045 0.00094 -0.00236 -0.00080 2.08966 A15 2.08708 0.00038 0.00097 0.00293 0.00453 2.09161 A16 2.09025 0.00033 0.00103 0.00046 0.00164 2.09189 A17 2.09418 -0.00027 -0.00041 -0.00099 -0.00149 2.09269 A18 2.09876 -0.00006 -0.00061 0.00053 -0.00015 2.09860 A19 1.90402 0.00224 -0.00616 0.02160 0.01656 1.92058 A20 2.04000 -0.00091 -0.00116 -0.00868 -0.01131 2.02869 A21 1.89458 0.00091 -0.00315 0.00158 -0.00194 1.89264 A22 1.86318 -0.00063 0.00237 0.00000 0.00302 1.86621 A23 1.82876 -0.00005 -0.00301 0.00212 -0.00112 1.82765 A24 1.92154 -0.00145 0.01090 -0.01497 -0.00392 1.91762 A25 1.95134 0.00027 0.00402 -0.00143 0.00446 1.95580 A26 1.98845 -0.00154 -0.01772 -0.02364 -0.05341 1.93503 A27 1.95381 -0.00008 0.00799 0.00363 0.01526 1.96906 A28 1.88969 0.00092 0.01444 0.01434 0.03239 1.92208 A29 1.89429 0.00011 -0.00413 0.00153 -0.00354 1.89074 A30 1.77650 0.00040 -0.00484 0.00742 0.00684 1.78335 A31 2.12436 0.00122 -0.03154 -0.02136 -0.06499 2.05936 A32 1.81126 0.00033 -0.00774 -0.00385 -0.01920 1.79205 A33 1.80277 0.00300 -0.00817 0.00865 -0.00013 1.80264 A34 1.91047 -0.00095 0.00329 0.00210 0.00766 1.91812 D1 -0.00585 0.00006 -0.00045 0.00243 0.00199 -0.00386 D2 3.12516 0.00015 -0.00285 0.00551 0.00268 3.12783 D3 3.13829 0.00003 -0.00162 0.00048 -0.00115 3.13715 D4 -0.01389 0.00012 -0.00401 0.00357 -0.00046 -0.01435 D5 0.02501 -0.00016 0.00234 -0.00586 -0.00354 0.02147 D6 -3.11692 -0.00020 0.00538 -0.01003 -0.00470 -3.12162 D7 -3.11912 -0.00012 0.00350 -0.00392 -0.00042 -3.11954 D8 0.02214 -0.00017 0.00654 -0.00809 -0.00158 0.02056 D9 -0.03335 0.00028 -0.00237 0.00915 0.00687 -0.02648 D10 3.05999 0.00037 -0.00996 0.01457 0.00453 3.06453 D11 3.11884 0.00018 0.00004 0.00605 0.00618 3.12501 D12 -0.07100 0.00028 -0.00755 0.01147 0.00384 -0.06716 D13 0.05286 -0.00046 0.00328 -0.01695 -0.01381 0.03904 D14 -3.09575 -0.00017 -0.00722 0.00014 -0.00670 -3.10244 D15 -3.03822 -0.00055 0.01100 -0.02263 -0.01194 -3.05016 D16 0.09637 -0.00025 0.00050 -0.00554 -0.00483 0.09154 D17 0.63987 0.00018 -0.02847 -0.03342 -0.06187 0.57800 D18 2.75453 0.00048 -0.03114 -0.02227 -0.05272 2.70182 D19 -1.34345 -0.00141 -0.01992 -0.04793 -0.06816 -1.41161 D20 -2.55155 0.00025 -0.03612 -0.02785 -0.06390 -2.61544 D21 -0.43688 0.00056 -0.03879 -0.01670 -0.05474 -0.49163 D22 1.74832 -0.00133 -0.02756 -0.04236 -0.07019 1.67813 D23 -0.03416 0.00034 -0.00133 0.01365 0.01245 -0.02171 D24 3.09881 0.00055 -0.01037 0.02354 0.01329 3.11210 D25 3.11409 0.00007 0.00844 -0.00254 0.00568 3.11978 D26 -0.03612 0.00028 -0.00060 0.00735 0.00652 -0.02960 D27 -1.57855 0.00023 0.07652 0.06053 0.13845 -1.44010 D28 0.57096 0.00049 0.08560 0.06041 0.14432 0.71527 D29 2.57488 -0.00006 0.07335 0.05695 0.12854 2.70343 D30 1.55615 0.00051 0.06631 0.07730 0.14545 1.70160 D31 -2.57752 0.00077 0.07539 0.07718 0.15131 -2.42621 D32 -0.57359 0.00022 0.06313 0.07372 0.13553 -0.43806 D33 -0.00509 -0.00001 -0.00144 -0.00209 -0.00360 -0.00869 D34 3.13685 0.00003 -0.00449 0.00209 -0.00244 3.13441 D35 -3.13808 -0.00022 0.00759 -0.01194 -0.00441 3.14069 D36 0.00385 -0.00017 0.00454 -0.00776 -0.00325 0.00060 D37 0.14955 -0.00082 -0.00220 -0.01077 -0.01427 0.13528 D38 2.14325 -0.00061 -0.00477 -0.00665 -0.01298 2.13027 D39 2.28554 0.00099 -0.00919 0.01164 0.00209 2.28763 D40 -2.00394 0.00120 -0.01176 0.01576 0.00338 -2.00056 D41 -2.02206 -0.00010 -0.00632 0.00688 0.00047 -2.02159 D42 -0.02836 0.00011 -0.00889 0.01100 0.00176 -0.02660 D43 -0.87338 -0.00203 -0.12965 -0.09126 -0.21677 -1.09015 D44 1.30934 -0.00206 -0.12549 -0.09893 -0.22487 1.08447 D45 -2.97965 -0.00141 -0.12677 -0.08842 -0.21286 3.09067 D46 0.49711 0.00249 0.08440 0.06552 0.14520 0.64231 D47 -1.41816 -0.00069 0.09596 0.05673 0.15136 -1.26681 Item Value Threshold Converged? Maximum Force 0.006806 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.283549 0.001800 NO RMS Displacement 0.065228 0.001200 NO Predicted change in Energy=-1.280466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995908 -1.119927 0.107806 2 6 0 1.684046 -1.585194 0.124854 3 6 0 0.605346 -0.680686 0.048873 4 6 0 0.860785 0.694879 -0.011953 5 6 0 2.191099 1.157469 -0.044325 6 6 0 3.251781 0.257867 0.009778 7 1 0 -0.848514 -2.179544 0.548205 8 1 0 3.825571 -1.822312 0.170912 9 1 0 1.490526 -2.654812 0.187983 10 6 0 -0.780918 -1.230838 -0.030355 11 6 0 -0.257296 1.693129 -0.043475 12 1 0 2.389919 2.226418 -0.119530 13 1 0 4.278694 0.618309 -0.022194 14 1 0 -0.670346 1.828590 -1.073572 15 8 0 -1.296215 1.319700 0.855827 16 16 0 -2.109942 -0.148597 0.571408 17 8 0 -2.983445 -0.015196 -0.587083 18 1 0 0.041973 2.684891 0.344582 19 1 0 -0.982198 -1.527080 -1.083288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392030 0.000000 3 C 2.431294 1.409787 0.000000 4 C 2.804749 2.428004 1.400403 0.000000 5 C 2.420206 2.794267 2.429427 1.408820 0.000000 6 C 1.404777 2.422377 2.808207 2.430702 1.391853 7 H 4.012022 2.635591 2.147002 3.390838 4.552581 8 H 1.088883 2.155104 3.418779 3.893539 3.405425 9 H 2.151389 1.088815 2.167964 3.414231 3.883073 10 C 3.780980 2.495137 1.493544 2.530595 3.812754 11 C 4.303430 3.813731 2.527385 1.499200 2.506306 12 H 3.408362 3.884117 3.415306 2.166896 1.089879 13 H 2.164233 3.407235 3.896912 3.418783 2.156209 14 H 4.850858 4.316631 3.030468 2.180985 3.114100 15 O 4.993360 4.225481 2.875527 2.407508 3.605268 16 S 5.218056 4.081368 2.815839 3.142766 4.536947 17 O 6.120128 4.975663 3.704961 3.951339 5.333445 18 H 4.822700 4.580208 3.425193 2.181220 2.665147 19 H 4.172506 2.927771 2.125669 3.079195 4.284398 6 7 8 9 10 6 C 0.000000 7 H 4.800343 0.000000 8 H 2.163873 4.702875 0.000000 9 H 3.408441 2.413866 2.479068 0.000000 10 C 4.298897 1.113258 4.648666 2.689765 0.000000 11 C 3.791627 3.961971 5.392039 4.691806 2.970510 12 H 2.152840 5.508704 4.305539 4.972915 4.691991 13 H 1.088803 5.868697 2.489828 4.304809 5.386937 14 H 4.361639 4.327475 5.923773 5.134372 3.234289 15 O 4.746320 3.541155 6.047648 4.899867 2.748835 16 S 5.406358 2.390916 6.179970 4.403578 1.816498 17 O 6.269677 3.245183 7.085402 5.252116 2.576598 18 H 4.037995 4.949460 5.887330 5.534913 4.018789 19 H 4.723072 1.762200 4.977431 3.000379 1.112178 11 12 13 14 15 11 C 0.000000 12 H 2.701469 0.000000 13 H 4.661641 2.482531 0.000000 14 H 1.118060 3.230122 5.202228 0.000000 15 O 1.423919 3.919317 5.687046 2.091235 0.000000 16 S 2.683716 5.134866 6.461825 2.947485 1.702628 17 O 3.262785 5.840932 7.311573 2.997773 2.590498 18 H 1.106230 2.436893 4.728117 1.803278 1.978855 19 H 3.460699 5.136999 5.779758 3.370143 3.458747 16 17 18 19 16 S 0.000000 17 O 1.457019 0.000000 18 H 3.565228 4.160724 0.000000 19 H 2.431057 2.556756 4.563819 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 -3.021663 -0.909171 -0.086867 2 6 0 -1.750617 -1.476772 -0.082724 3 6 0 -0.606464 -0.663121 0.045290 4 6 0 -0.754205 0.726472 0.136564 5 6 0 -2.044276 1.292493 0.147188 6 6 0 -3.170693 0.481755 0.041632 7 1 0 0.737948 -2.260046 -0.456710 8 1 0 -3.902066 -1.541536 -0.190171 9 1 0 -1.640384 -2.556499 -0.169649 10 6 0 0.729357 -1.323621 0.145267 11 6 0 0.437818 1.631508 0.223687 12 1 0 -2.160179 2.371676 0.246026 13 1 0 -4.166471 0.921854 0.056901 14 1 0 0.831518 1.708071 1.267333 15 8 0 1.468604 1.199037 -0.658353 16 16 0 2.155784 -0.335953 -0.392772 17 8 0 3.004599 -0.301263 0.790956 18 1 0 0.228586 2.653262 -0.145076 19 1 0 0.877347 -1.660977 1.194662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3856262 0.6893032 0.5669283 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 340.9950834116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003931 -0.001469 0.001023 Ang= 0.49 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) = -0.777529617338E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.000384546 0.002455127 0.000352155 2 6 0.000061146 0.000344352 0.000226437 3 6 -0.004725880 -0.002521783 -0.000726150 4 6 0.005385294 0.002126840 -0.001447897 5 6 -0.002230255 -0.000792982 0.000192982 6 6 0.000219068 -0.002512599 0.000167742 7 1 -0.001141214 0.001243627 -0.001080334 8 1 0.000029629 0.000075636 -0.000338653 9 1 0.000011267 0.000216062 -0.000052928 10 6 0.010862454 -0.005097325 0.002720814 11 6 -0.001926581 0.002430531 -0.005314141 12 1 -0.000169141 -0.000184699 0.000566281 13 1 -0.000240810 -0.000133847 0.000151613 14 1 0.000890555 -0.001404671 0.004070043 15 8 -0.005179501 -0.009594496 -0.001753048 16 16 0.003643516 0.007655651 0.008958248 17 8 -0.005507536 0.002530680 -0.006045841 18 1 0.001219426 0.002331190 0.000253036 19 1 -0.001585984 0.000832705 -0.000900358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010862454 RMS 0.003389784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008340659 RMS 0.001636929 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= -1.38D-03 DEPred=-1.28D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 4.0323D+00 1.7541D+00 Trust test= 1.08D+00 RLast= 5.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00852 0.01402 0.01604 0.01666 Eigenvalues --- 0.02017 0.02036 0.02129 0.02133 0.02148 Eigenvalues --- 0.02184 0.03804 0.04314 0.05636 0.06492 Eigenvalues --- 0.07213 0.09649 0.10416 0.11683 0.11986 Eigenvalues --- 0.12254 0.15990 0.16000 0.16000 0.16012 Eigenvalues --- 0.19508 0.21424 0.21999 0.22686 0.23771 Eigenvalues --- 0.24587 0.28305 0.30134 0.32372 0.32713 Eigenvalues --- 0.32872 0.33140 0.33791 0.34861 0.34886 Eigenvalues --- 0.34973 0.35100 0.39237 0.40500 0.40965 Eigenvalues --- 0.43630 0.45933 0.46541 0.50282 0.50959 Eigenvalues --- 1.02300 RFO step: Lambda=-9.85182043D-04 EMin= 3.87805629D-03 Quartic linear search produced a step of 0.19270. Iteration 1 RMS(Cart)= 0.02595835 RMS(Int)= 0.00055332 Iteration 2 RMS(Cart)= 0.00051418 RMS(Int)= 0.00034341 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00034341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63055 0.00010 0.00020 0.00150 0.00178 2.63234 R2 2.65464 -0.00247 0.00020 -0.00479 -0.00447 2.65017 R3 2.05769 -0.00005 -0.00003 0.00021 0.00018 2.05787 R4 2.66411 -0.00029 -0.00077 -0.00047 -0.00128 2.66283 R5 2.05756 -0.00022 -0.00023 -0.00067 -0.00091 2.05666 R6 2.64638 0.00206 0.00145 0.00776 0.00912 2.65550 R7 2.82239 -0.00301 -0.00061 -0.01093 -0.01129 2.81110 R8 2.66228 -0.00237 -0.00092 -0.00529 -0.00629 2.65599 R9 2.83308 0.00195 0.00077 0.00821 0.00875 2.84182 R10 2.63022 0.00038 0.00022 0.00224 0.00251 2.63273 R11 2.05957 -0.00025 -0.00016 -0.00048 -0.00064 2.05894 R12 2.05754 -0.00028 0.00000 -0.00054 -0.00054 2.05700 R13 2.10375 -0.00155 0.00016 -0.00709 -0.00693 2.09683 R14 3.43268 0.00576 0.00152 0.02641 0.02823 3.46092 R15 2.10171 0.00092 -0.00043 0.00315 0.00272 2.10443 R16 2.11283 -0.00425 -0.00153 -0.01575 -0.01727 2.09555 R17 2.69082 0.00242 -0.00003 0.00640 0.00603 2.69685 R18 2.09047 0.00251 0.00087 0.00989 0.01076 2.10123 R19 3.21750 -0.00797 0.00385 -0.02010 -0.01633 3.20117 R20 2.75337 0.00834 -0.00044 0.00974 0.00930 2.76267 A1 2.09477 0.00030 0.00052 0.00111 0.00166 2.09643 A2 2.09642 -0.00006 -0.00017 -0.00012 -0.00031 2.09610 A3 2.09200 -0.00025 -0.00035 -0.00098 -0.00135 2.09065 A4 2.10132 0.00017 -0.00080 0.00162 0.00069 2.10201 A5 2.09042 -0.00005 0.00047 -0.00025 0.00029 2.09070 A6 2.09141 -0.00012 0.00034 -0.00138 -0.00097 2.09043 A7 2.08632 -0.00102 0.00032 -0.00406 -0.00379 2.08253 A8 2.06771 0.00036 0.00162 -0.00050 0.00160 2.06931 A9 2.12800 0.00067 -0.00196 0.00490 0.00249 2.13049 A10 2.08951 0.00017 0.00046 0.00145 0.00205 2.09156 A11 2.11639 -0.00107 -0.00485 -0.00515 -0.01100 2.10539 A12 2.07728 0.00090 0.00439 0.00370 0.00881 2.08609 A13 2.10189 0.00025 -0.00072 0.00106 0.00013 2.10202 A14 2.08966 -0.00026 -0.00015 -0.00150 -0.00155 2.08810 A15 2.09161 0.00000 0.00087 0.00048 0.00145 2.09306 A16 2.09189 0.00013 0.00032 -0.00058 -0.00026 2.09162 A17 2.09269 -0.00012 -0.00029 0.00011 -0.00018 2.09251 A18 2.09860 -0.00001 -0.00003 0.00047 0.00044 2.09904 A19 1.92058 0.00136 0.00319 0.02024 0.02353 1.94411 A20 2.02869 -0.00035 -0.00218 -0.00278 -0.00528 2.02340 A21 1.89264 0.00084 -0.00037 0.00592 0.00536 1.89800 A22 1.86621 -0.00065 0.00058 -0.00544 -0.00473 1.86147 A23 1.82765 0.00008 -0.00022 0.00306 0.00262 1.83026 A24 1.91762 -0.00125 -0.00076 -0.02045 -0.02124 1.89638 A25 1.95580 0.00055 0.00086 0.00066 0.00180 1.95760 A26 1.93503 -0.00089 -0.01029 -0.00772 -0.01964 1.91539 A27 1.96906 -0.00047 0.00294 -0.00193 0.00148 1.97054 A28 1.92208 -0.00068 0.00624 -0.00281 0.00374 1.92582 A29 1.89074 0.00019 -0.00068 0.00348 0.00263 1.89337 A30 1.78335 0.00134 0.00132 0.00906 0.01105 1.79440 A31 2.05936 0.00239 -0.01252 0.01373 -0.00057 2.05879 A32 1.79205 -0.00058 -0.00370 -0.00612 -0.01079 1.78126 A33 1.80264 0.00264 -0.00002 0.00282 0.00258 1.80523 A34 1.91812 -0.00157 0.00148 -0.01467 -0.01295 1.90518 D1 -0.00386 0.00007 0.00038 0.00479 0.00518 0.00132 D2 3.12783 0.00023 0.00052 0.00503 0.00555 3.13339 D3 3.13715 0.00005 -0.00022 0.00645 0.00622 -3.13982 D4 -0.01435 0.00020 -0.00009 0.00669 0.00659 -0.00776 D5 0.02147 -0.00018 -0.00068 -0.00781 -0.00851 0.01296 D6 -3.12162 -0.00021 -0.00091 -0.00896 -0.00990 -3.13152 D7 -3.11954 -0.00016 -0.00008 -0.00946 -0.00954 -3.12908 D8 0.02056 -0.00018 -0.00030 -0.01061 -0.01094 0.00962 D9 -0.02648 0.00026 0.00132 0.00858 0.00988 -0.01660 D10 3.06453 0.00055 0.00087 0.01609 0.01698 3.08150 D11 3.12501 0.00011 0.00119 0.00833 0.00950 3.13452 D12 -0.06716 0.00039 0.00074 0.01584 0.01660 -0.05056 D13 0.03904 -0.00046 -0.00266 -0.01869 -0.02140 0.01764 D14 -3.10244 -0.00009 -0.00129 -0.00203 -0.00337 -3.10582 D15 -3.05016 -0.00074 -0.00230 -0.02630 -0.02872 -3.07887 D16 0.09154 -0.00038 -0.00093 -0.00964 -0.01069 0.08085 D17 0.57800 -0.00001 -0.01192 -0.01881 -0.03067 0.54733 D18 2.70182 -0.00004 -0.01016 -0.01182 -0.02187 2.67995 D19 -1.41161 -0.00129 -0.01313 -0.03636 -0.04963 -1.46124 D20 -2.61544 0.00022 -0.01231 -0.01138 -0.02356 -2.63901 D21 -0.49163 0.00020 -0.01055 -0.00439 -0.01477 -0.50639 D22 1.67813 -0.00105 -0.01353 -0.02893 -0.04252 1.63561 D23 -0.02171 0.00032 0.00240 0.01569 0.01817 -0.00354 D24 3.11210 0.00050 0.00256 0.02150 0.02413 3.13624 D25 3.11978 -0.00003 0.00110 -0.00059 0.00035 3.12012 D26 -0.02960 0.00014 0.00126 0.00521 0.00631 -0.02329 D27 -1.44010 0.00027 0.02668 0.01648 0.04325 -1.39685 D28 0.71527 -0.00087 0.02781 0.00761 0.03504 0.75031 D29 2.70343 -0.00005 0.02477 0.01283 0.03729 2.74071 D30 1.70160 0.00063 0.02803 0.03302 0.06122 1.76282 D31 -2.42621 -0.00051 0.02916 0.02415 0.05301 -2.37320 D32 -0.43806 0.00031 0.02612 0.02938 0.05526 -0.38280 D33 -0.00869 -0.00001 -0.00069 -0.00242 -0.00316 -0.01185 D34 3.13441 0.00002 -0.00047 -0.00127 -0.00176 3.13265 D35 3.14069 -0.00019 -0.00085 -0.00823 -0.00913 3.13157 D36 0.00060 -0.00016 -0.00063 -0.00707 -0.00773 -0.00712 D37 0.13528 0.00003 -0.00275 0.01265 0.00989 0.14516 D38 2.13027 -0.00095 -0.00250 -0.00449 -0.00711 2.12316 D39 2.28763 0.00106 0.00040 0.03296 0.03333 2.32096 D40 -2.00056 0.00008 0.00065 0.01582 0.01634 -1.98422 D41 -2.02159 0.00021 0.00009 0.02378 0.02390 -1.99769 D42 -0.02660 -0.00078 0.00034 0.00664 0.00691 -0.01969 D43 -1.09015 -0.00075 -0.04177 -0.00486 -0.04623 -1.13638 D44 1.08447 -0.00116 -0.04333 -0.01149 -0.05506 1.02942 D45 3.09067 -0.00053 -0.04102 -0.00409 -0.04483 3.04585 D46 0.64231 0.00071 0.02798 -0.00531 0.02200 0.66431 D47 -1.26681 -0.00142 0.02917 -0.00029 0.02859 -1.23822 Item Value Threshold Converged? Maximum Force 0.008341 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.118436 0.001800 NO RMS Displacement 0.026051 0.001200 NO Predicted change in Energy=-5.833246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999814 -1.117920 0.111514 2 6 0 1.687923 -1.586199 0.117279 3 6 0 0.607859 -0.684763 0.036891 4 6 0 0.866476 0.694890 -0.029019 5 6 0 2.193431 1.158090 -0.035640 6 6 0 3.255330 0.258424 0.026985 7 1 0 -0.855594 -2.192057 0.521014 8 1 0 3.830390 -1.819581 0.172223 9 1 0 1.495900 -2.655886 0.175331 10 6 0 -0.773029 -1.233637 -0.031985 11 6 0 -0.264398 1.685344 -0.069306 12 1 0 2.390315 2.228219 -0.091888 13 1 0 4.282041 0.619733 0.013284 14 1 0 -0.701522 1.780115 -1.084020 15 8 0 -1.269678 1.307757 0.870631 16 16 0 -2.100548 -0.144300 0.604575 17 8 0 -2.989413 0.015236 -0.545093 18 1 0 0.033921 2.697289 0.281908 19 1 0 -1.002447 -1.493687 -1.090230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392974 0.000000 3 C 2.432003 1.409108 0.000000 4 C 2.803062 2.428897 1.405229 0.000000 5 C 2.419117 2.794645 2.432160 1.405492 0.000000 6 C 1.402410 2.422302 2.810480 2.429045 1.393180 7 H 4.023136 2.645665 2.155923 3.406247 4.563978 8 H 1.088977 2.155841 3.419186 3.892023 3.404316 9 H 2.152015 1.088336 2.166359 3.415499 3.882972 10 C 3.777343 2.490554 1.487568 2.531244 3.810545 11 C 4.306514 3.814362 2.527749 1.503828 2.513971 12 H 3.407272 3.884184 3.417484 2.162669 1.089543 13 H 2.161757 3.406817 3.898959 3.416654 2.157433 14 H 4.850546 4.299376 3.007747 2.179303 3.141141 15 O 4.968775 4.205938 2.861888 2.397526 3.582855 16 S 5.215815 4.082773 2.819545 3.147842 4.532587 17 O 6.130743 4.988065 3.710669 3.949195 5.331747 18 H 4.835429 4.594680 3.439144 2.190759 2.670852 19 H 4.195650 2.950377 2.125522 3.067394 4.284590 6 7 8 9 10 6 C 0.000000 7 H 4.811300 0.000000 8 H 2.160993 4.713686 0.000000 9 H 3.407463 2.421602 2.479770 0.000000 10 C 4.296207 1.109592 4.645051 2.685854 0.000000 11 C 3.799191 3.966388 5.395380 4.690925 2.963199 12 H 2.154640 5.518189 4.304446 4.972511 4.689859 13 H 1.088517 5.878711 2.485861 4.303316 5.384307 14 H 4.382528 4.286959 5.922346 5.108105 3.192896 15 O 4.721073 3.541524 6.023181 4.882861 2.742272 16 S 5.401964 2.397958 6.178148 4.407579 1.831439 17 O 6.275605 3.249909 7.098648 5.269908 2.595249 18 H 4.048521 4.975350 5.901467 5.550245 4.025155 19 H 4.737797 1.762213 5.005627 3.032175 1.113616 11 12 13 14 15 11 C 0.000000 12 H 2.709746 0.000000 13 H 4.670381 2.485340 0.000000 14 H 1.108920 3.277893 5.233208 0.000000 15 O 1.427110 3.894771 5.659506 2.089637 0.000000 16 S 2.678276 5.126573 6.455293 2.917533 1.693989 17 O 3.231306 5.834737 7.317871 2.939333 2.575339 18 H 1.111925 2.431531 4.736552 1.802178 1.994183 19 H 3.419538 5.134209 5.797422 3.287609 3.429938 16 17 18 19 16 S 0.000000 17 O 1.461940 0.000000 18 H 3.568571 4.125274 0.000000 19 H 2.428793 2.553832 4.530022 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 -3.022952 -0.901980 -0.090354 2 6 0 -1.753862 -1.475809 -0.067808 3 6 0 -0.607303 -0.667628 0.065725 4 6 0 -0.755073 0.726896 0.155913 5 6 0 -2.039608 1.296880 0.133655 6 6 0 -3.168491 0.488608 0.018458 7 1 0 0.743609 -2.279255 -0.409357 8 1 0 -3.905384 -1.531920 -0.192127 9 1 0 -1.647530 -2.556188 -0.144933 10 6 0 0.721618 -1.328956 0.163046 11 6 0 0.450597 1.620452 0.252959 12 1 0 -2.150691 2.378134 0.208843 13 1 0 -4.162416 0.932352 0.009875 14 1 0 0.861621 1.658094 1.282204 15 8 0 1.451178 1.181433 -0.665050 16 16 0 2.152640 -0.338938 -0.408101 17 8 0 3.014670 -0.276520 0.771000 18 1 0 0.246646 2.660471 -0.083405 19 1 0 0.895555 -1.628776 1.221344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3949362 0.6893274 0.5678548 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 341.1067930285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 -0.000646 0.000409 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784586783337E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508978 0.001385873 0.000148033 2 6 -0.000376318 0.000719689 0.000200617 3 6 -0.001010528 -0.000126415 -0.000030638 4 6 0.001531445 0.000647630 -0.000353842 5 6 -0.001801898 -0.000246647 0.000001433 6 6 0.000250025 -0.001518713 0.000089368 7 1 0.000149525 0.000731885 -0.000417188 8 1 -0.000048559 -0.000110813 -0.000130613 9 1 0.000088973 -0.000043694 0.000045821 10 6 0.002107390 -0.001844132 0.000486986 11 6 0.002319921 0.001040541 -0.000752206 12 1 0.000170888 -0.000030883 0.000135310 13 1 -0.000149137 0.000101230 0.000088334 14 1 -0.000542009 -0.000591340 0.000641444 15 8 -0.003820094 -0.005039285 -0.000871833 16 16 0.004324923 0.004650961 0.003854761 17 8 -0.002750885 0.000908867 -0.002606483 18 1 -0.000227812 -0.000967048 -0.000135191 19 1 -0.000724827 0.000332294 -0.000394112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039285 RMS 0.001580972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005455826 RMS 0.000780959 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 11 12 DE= -7.06D-04 DEPred=-5.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 4.0323D+00 5.9355D-01 Trust test= 1.21D+00 RLast= 1.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.00824 0.01409 0.01569 0.01669 Eigenvalues --- 0.02017 0.02034 0.02122 0.02133 0.02141 Eigenvalues --- 0.02183 0.03913 0.04353 0.05733 0.06442 Eigenvalues --- 0.07184 0.09328 0.10170 0.11625 0.11966 Eigenvalues --- 0.12193 0.15986 0.16000 0.16011 0.16037 Eigenvalues --- 0.19285 0.20264 0.21999 0.22712 0.22889 Eigenvalues --- 0.24637 0.26302 0.30469 0.32345 0.32781 Eigenvalues --- 0.32851 0.33373 0.33949 0.34860 0.34888 Eigenvalues --- 0.34977 0.35082 0.38649 0.40267 0.40976 Eigenvalues --- 0.43341 0.45864 0.46405 0.48566 0.50309 Eigenvalues --- 0.99032 RFO step: Lambda=-1.92764670D-04 EMin= 4.25430402D-03 Quartic linear search produced a step of 0.41543. Iteration 1 RMS(Cart)= 0.02002568 RMS(Int)= 0.00022824 Iteration 2 RMS(Cart)= 0.00025752 RMS(Int)= 0.00005681 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00022 0.00074 0.00077 0.00152 2.63386 R2 2.65017 -0.00136 -0.00186 -0.00236 -0.00420 2.64598 R3 2.05787 0.00003 0.00007 0.00018 0.00025 2.05812 R4 2.66283 -0.00039 -0.00053 -0.00097 -0.00151 2.66132 R5 2.05666 0.00003 -0.00038 0.00029 -0.00009 2.05657 R6 2.65550 -0.00043 0.00379 -0.00222 0.00154 2.65704 R7 2.81110 -0.00050 -0.00469 -0.00076 -0.00546 2.80564 R8 2.65599 -0.00137 -0.00261 -0.00284 -0.00546 2.65053 R9 2.84182 -0.00081 0.00363 -0.00493 -0.00130 2.84052 R10 2.63273 0.00028 0.00104 0.00083 0.00188 2.63461 R11 2.05894 -0.00001 -0.00026 0.00021 -0.00006 2.05888 R12 2.05700 -0.00011 -0.00022 -0.00020 -0.00043 2.05657 R13 2.09683 -0.00085 -0.00288 -0.00248 -0.00536 2.09147 R14 3.46092 0.00136 0.01173 0.00168 0.01342 3.47434 R15 2.10443 0.00045 0.00113 0.00101 0.00214 2.10657 R16 2.09555 -0.00042 -0.00718 0.00098 -0.00619 2.08936 R17 2.69685 0.00099 0.00250 0.00147 0.00397 2.70081 R18 2.10123 -0.00098 0.00447 -0.00558 -0.00111 2.10013 R19 3.20117 -0.00546 -0.00678 -0.01319 -0.01996 3.18121 R20 2.76267 0.00382 0.00386 0.00302 0.00689 2.76955 A1 2.09643 -0.00007 0.00069 -0.00041 0.00028 2.09671 A2 2.09610 -0.00008 -0.00013 -0.00097 -0.00110 2.09501 A3 2.09065 0.00015 -0.00056 0.00138 0.00082 2.09146 A4 2.10201 0.00023 0.00029 0.00123 0.00149 2.10349 A5 2.09070 -0.00021 0.00012 -0.00142 -0.00128 2.08942 A6 2.09043 -0.00001 -0.00040 0.00020 -0.00019 2.09025 A7 2.08253 -0.00052 -0.00157 -0.00200 -0.00357 2.07896 A8 2.06931 0.00045 0.00066 0.00228 0.00304 2.07235 A9 2.13049 0.00008 0.00103 -0.00005 0.00085 2.13134 A10 2.09156 0.00041 0.00085 0.00190 0.00274 2.09430 A11 2.10539 -0.00060 -0.00457 -0.00200 -0.00673 2.09867 A12 2.08609 0.00019 0.00366 0.00005 0.00379 2.08988 A13 2.10202 0.00009 0.00005 0.00006 0.00007 2.10209 A14 2.08810 0.00014 -0.00065 0.00172 0.00109 2.08919 A15 2.09306 -0.00023 0.00060 -0.00178 -0.00116 2.09190 A16 2.09162 -0.00013 -0.00011 -0.00080 -0.00091 2.09071 A17 2.09251 0.00021 -0.00007 0.00177 0.00170 2.09421 A18 2.09904 -0.00008 0.00018 -0.00098 -0.00079 2.09825 A19 1.94411 0.00005 0.00977 -0.00283 0.00694 1.95105 A20 2.02340 -0.00044 -0.00220 -0.00422 -0.00656 2.01684 A21 1.89800 0.00059 0.00223 0.00674 0.00886 1.90686 A22 1.86147 0.00013 -0.00197 0.00033 -0.00157 1.85991 A23 1.83026 0.00007 0.00109 0.00316 0.00408 1.83434 A24 1.89638 -0.00038 -0.00882 -0.00261 -0.01143 1.88495 A25 1.95760 0.00042 0.00075 0.00280 0.00355 1.96115 A26 1.91539 0.00022 -0.00816 0.00261 -0.00574 1.90965 A27 1.97054 -0.00026 0.00061 0.00027 0.00092 1.97147 A28 1.92582 -0.00077 0.00155 -0.00787 -0.00630 1.91952 A29 1.89337 0.00030 0.00109 0.00548 0.00653 1.89990 A30 1.79440 0.00003 0.00459 -0.00416 0.00051 1.79491 A31 2.05879 0.00067 -0.00024 0.00464 0.00422 2.06301 A32 1.78126 0.00010 -0.00448 0.00309 -0.00156 1.77970 A33 1.80523 0.00091 0.00107 0.00425 0.00527 1.81050 A34 1.90518 -0.00036 -0.00538 0.00295 -0.00240 1.90278 D1 0.00132 0.00001 0.00215 -0.00031 0.00183 0.00315 D2 3.13339 0.00008 0.00231 0.00187 0.00416 3.13755 D3 -3.13982 0.00002 0.00258 0.00111 0.00369 -3.13613 D4 -0.00776 0.00009 0.00274 0.00329 0.00602 -0.00174 D5 0.01296 -0.00004 -0.00353 -0.00047 -0.00400 0.00896 D6 -3.13152 -0.00008 -0.00411 -0.00203 -0.00615 -3.13768 D7 -3.12908 -0.00005 -0.00396 -0.00189 -0.00586 -3.13493 D8 0.00962 -0.00008 -0.00454 -0.00345 -0.00801 0.00162 D9 -0.01660 0.00006 0.00411 -0.00013 0.00396 -0.01264 D10 3.08150 0.00018 0.00705 0.00585 0.01288 3.09439 D11 3.13452 -0.00001 0.00395 -0.00230 0.00164 3.13615 D12 -0.05056 0.00011 0.00689 0.00368 0.01056 -0.04000 D13 0.01764 -0.00008 -0.00889 0.00136 -0.00753 0.01011 D14 -3.10582 0.00003 -0.00140 0.00393 0.00249 -3.10333 D15 -3.07887 -0.00022 -0.01193 -0.00490 -0.01682 -3.09570 D16 0.08085 -0.00010 -0.00444 -0.00233 -0.00680 0.07405 D17 0.54733 -0.00009 -0.01274 -0.01306 -0.02573 0.52160 D18 2.67995 -0.00021 -0.00909 -0.01818 -0.02722 2.65272 D19 -1.46124 -0.00056 -0.02062 -0.01928 -0.03999 -1.50123 D20 -2.63901 0.00002 -0.00979 -0.00695 -0.01664 -2.65565 D21 -0.50639 -0.00010 -0.00613 -0.01207 -0.01813 -0.52452 D22 1.63561 -0.00045 -0.01766 -0.01317 -0.03090 1.60471 D23 -0.00354 0.00004 0.00755 -0.00217 0.00541 0.00187 D24 3.13624 0.00012 0.01003 0.00166 0.01173 -3.13522 D25 3.12012 -0.00008 0.00014 -0.00474 -0.00467 3.11545 D26 -0.02329 0.00000 0.00262 -0.00090 0.00165 -0.02164 D27 -1.39685 0.00034 0.01797 0.01070 0.02868 -1.36818 D28 0.75031 -0.00021 0.01456 0.00443 0.01894 0.76925 D29 2.74071 -0.00019 0.01549 0.00108 0.01653 2.75724 D30 1.76282 0.00045 0.02543 0.01324 0.03869 1.80150 D31 -2.37320 -0.00010 0.02202 0.00697 0.02895 -2.34426 D32 -0.38280 -0.00008 0.02295 0.00362 0.02654 -0.35627 D33 -0.01185 0.00002 -0.00131 0.00170 0.00038 -0.01147 D34 3.13265 0.00005 -0.00073 0.00327 0.00253 3.13517 D35 3.13157 -0.00007 -0.00379 -0.00215 -0.00596 3.12561 D36 -0.00712 -0.00004 -0.00321 -0.00059 -0.00381 -0.01093 D37 0.14516 0.00009 0.00411 0.02091 0.02506 0.17022 D38 2.12316 0.00005 -0.00295 0.02661 0.02368 2.14684 D39 2.32096 -0.00004 0.01385 0.01450 0.02834 2.34930 D40 -1.98422 -0.00009 0.00679 0.02020 0.02696 -1.95727 D41 -1.99769 -0.00007 0.00993 0.01709 0.02701 -1.97068 D42 -0.01969 -0.00012 0.00287 0.02279 0.02563 0.00594 D43 -1.13638 -0.00048 -0.01921 0.00879 -0.01042 -1.14680 D44 1.02942 -0.00033 -0.02287 0.00877 -0.01412 1.01529 D45 3.04585 -0.00029 -0.01862 0.00953 -0.00906 3.03679 D46 0.66431 -0.00014 0.00914 -0.02148 -0.01243 0.65187 D47 -1.23822 -0.00107 0.01188 -0.02860 -0.01678 -1.25500 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.097049 0.001800 NO RMS Displacement 0.020059 0.001200 NO Predicted change in Energy=-1.631154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002832 -1.115796 0.118514 2 6 0 1.690425 -1.585007 0.111908 3 6 0 0.609931 -0.686109 0.023336 4 6 0 0.871631 0.693772 -0.042983 5 6 0 2.195245 1.157708 -0.032778 6 6 0 3.258306 0.258685 0.040629 7 1 0 -0.854855 -2.196776 0.493684 8 1 0 3.832616 -1.818341 0.182164 9 1 0 1.499764 -2.654948 0.168926 10 6 0 -0.769227 -1.231965 -0.041776 11 6 0 -0.263293 1.678309 -0.088450 12 1 0 2.392412 2.228263 -0.078342 13 1 0 4.284065 0.622265 0.042285 14 1 0 -0.717263 1.750886 -1.093980 15 8 0 -1.255642 1.303939 0.869530 16 16 0 -2.086858 -0.140387 0.630937 17 8 0 -3.012532 0.021396 -0.493736 18 1 0 0.031988 2.695954 0.246634 19 1 0 -1.022770 -1.464780 -1.102048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393777 0.000000 3 C 2.433036 1.408307 0.000000 4 C 2.800470 2.426365 1.406042 0.000000 5 C 2.417417 2.792537 2.432289 1.402603 0.000000 6 C 1.400190 2.421267 2.811908 2.427449 1.394177 7 H 4.023806 2.645461 2.156140 3.409403 4.564299 8 H 1.089110 2.156006 3.419484 3.889580 3.403535 9 H 2.151916 1.088290 2.165485 3.413705 3.880814 10 C 3.777250 2.489607 1.484681 2.529996 3.807718 11 C 4.303188 3.808725 2.522992 1.503141 2.513669 12 H 3.405010 3.882011 3.417768 2.160715 1.089513 13 H 2.160608 3.406445 3.900187 3.414248 2.157661 14 H 4.850476 4.287110 2.991452 2.178685 3.156059 15 O 4.955174 4.195153 2.855993 2.393799 3.569897 16 S 5.207585 4.077276 2.817740 3.146847 4.523491 17 O 6.152452 5.006510 3.726952 3.967618 5.350199 18 H 4.834436 4.592950 3.438347 2.190345 2.669073 19 H 4.221022 2.974822 2.130383 3.061000 4.286770 6 7 8 9 10 6 C 0.000000 7 H 4.811718 0.000000 8 H 2.159606 4.713028 0.000000 9 H 3.405611 2.420665 2.478363 0.000000 10 C 4.295329 1.106756 4.644453 2.686559 0.000000 11 C 3.799164 3.962967 5.392240 4.685267 2.954292 12 H 2.154800 5.518416 4.303144 4.970282 4.687268 13 H 1.088290 5.878711 2.485947 4.302150 5.383400 14 H 4.395355 4.257188 5.921935 5.091318 3.163422 15 O 4.706948 3.543571 6.009282 4.874002 2.738227 16 S 5.392448 2.401126 6.169043 4.404580 1.838542 17 O 6.298037 3.248208 7.120219 5.287982 2.609138 18 H 4.048684 4.978587 5.901507 5.549104 4.019164 19 H 4.754330 1.763626 5.034776 3.065135 1.114748 11 12 13 14 15 11 C 0.000000 12 H 2.712069 0.000000 13 H 4.670201 2.484377 0.000000 14 H 1.105643 3.305977 5.251491 0.000000 15 O 1.429208 3.880867 5.642461 2.084463 0.000000 16 S 2.674054 5.116389 6.443353 2.903110 1.683426 17 O 3.235419 5.852883 7.340892 2.935932 2.567114 18 H 1.111339 2.428156 4.735197 1.803269 1.995920 19 H 3.388687 5.133226 5.816163 3.230157 3.406928 16 17 18 19 16 S 0.000000 17 O 1.465584 0.000000 18 H 3.561184 4.119529 0.000000 19 H 2.426837 2.556935 4.499241 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 -3.022856 -0.899886 -0.098706 2 6 0 -1.754001 -1.475175 -0.057923 3 6 0 -0.607745 -0.669636 0.085370 4 6 0 -0.758507 0.725645 0.171494 5 6 0 -2.038828 1.296661 0.126630 6 6 0 -3.168262 0.489297 -0.000930 7 1 0 0.744897 -2.286648 -0.366928 8 1 0 -3.904291 -1.530768 -0.204638 9 1 0 -1.649115 -2.555951 -0.130703 10 6 0 0.719316 -1.327823 0.185258 11 6 0 0.450441 1.612830 0.275313 12 1 0 -2.149743 2.378789 0.187760 13 1 0 -4.160360 0.935735 -0.029366 14 1 0 0.873296 1.629895 1.296758 15 8 0 1.442010 1.175589 -0.656485 16 16 0 2.144125 -0.336077 -0.420214 17 8 0 3.039911 -0.270938 0.737914 18 1 0 0.250832 2.657106 -0.048291 19 1 0 0.915773 -1.599620 1.248364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4083918 0.6887874 0.5678708 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 341.1955877581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000747 -0.000173 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) = -0.786597455798E-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 0.000335679 0.000045019 -0.000096758 2 6 -0.000388739 0.000173478 0.000270041 3 6 0.000683282 -0.000528627 0.000271611 4 6 -0.000340313 0.000327760 -0.000073373 5 6 -0.000155247 0.000429470 0.000204507 6 6 0.000364821 -0.000249905 0.000015968 7 1 0.000299547 -0.000157044 -0.000062419 8 1 -0.000058712 -0.000140093 0.000032755 9 1 0.000075321 -0.000137228 0.000003742 10 6 -0.001772873 0.000272706 -0.001030270 11 6 0.002131979 0.000919602 0.000463391 12 1 0.000210023 0.000068562 -0.000145463 13 1 -0.000006156 0.000144171 -0.000011193 14 1 -0.000642596 -0.000028420 -0.000918312 15 8 -0.002059153 -0.001901912 0.000218401 16 16 0.001643811 0.001691090 0.001264689 17 8 -0.000158852 -0.000232802 -0.000344238 18 1 -0.000333709 -0.000761503 -0.000239522 19 1 0.000171888 0.000065674 0.000176442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131979 RMS 0.000717581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895559 RMS 0.000322567 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= -2.01D-04 DEPred=-1.63D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0323D+00 3.8600D-01 Trust test= 1.23D+00 RLast= 1.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00684 0.01413 0.01576 0.01680 Eigenvalues --- 0.02018 0.02044 0.02127 0.02132 0.02156 Eigenvalues --- 0.02189 0.03965 0.04412 0.05808 0.06488 Eigenvalues --- 0.07056 0.09307 0.10764 0.11586 0.11947 Eigenvalues --- 0.12097 0.15915 0.15997 0.16001 0.16014 Eigenvalues --- 0.19219 0.20821 0.22000 0.22733 0.22784 Eigenvalues --- 0.24637 0.26714 0.31480 0.32454 0.32773 Eigenvalues --- 0.32885 0.33819 0.33924 0.34863 0.34911 Eigenvalues --- 0.34986 0.35072 0.37956 0.40189 0.41231 Eigenvalues --- 0.42912 0.45526 0.46143 0.47082 0.51627 Eigenvalues --- 0.99921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.21026906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30737 -0.30737 Iteration 1 RMS(Cart)= 0.01618420 RMS(Int)= 0.00014835 Iteration 2 RMS(Cart)= 0.00018206 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 0.00034 0.00047 0.00074 0.00121 2.63507 R2 2.64598 0.00019 -0.00129 0.00042 -0.00086 2.64512 R3 2.05812 0.00005 0.00008 0.00010 0.00018 2.05830 R4 2.66132 -0.00005 -0.00047 -0.00024 -0.00072 2.66060 R5 2.05657 0.00012 -0.00003 0.00033 0.00030 2.05687 R6 2.65704 0.00035 0.00047 0.00128 0.00173 2.65877 R7 2.80564 0.00076 -0.00168 0.00163 -0.00007 2.80557 R8 2.65053 0.00041 -0.00168 0.00081 -0.00088 2.64966 R9 2.84052 -0.00022 -0.00040 0.00010 -0.00028 2.84025 R10 2.63461 0.00042 0.00058 0.00105 0.00164 2.63626 R11 2.05888 0.00011 -0.00002 0.00026 0.00025 2.05913 R12 2.05657 0.00004 -0.00013 0.00006 -0.00007 2.05650 R13 2.09147 0.00008 -0.00165 0.00035 -0.00130 2.09017 R14 3.47434 -0.00021 0.00413 0.00193 0.00603 3.48037 R15 2.10657 -0.00022 0.00066 -0.00086 -0.00020 2.10637 R16 2.08936 0.00110 -0.00190 0.00255 0.00065 2.09001 R17 2.70081 0.00124 0.00122 0.00402 0.00527 2.70608 R18 2.10013 -0.00086 -0.00034 -0.00168 -0.00202 2.09811 R19 3.18121 -0.00190 -0.00614 -0.00479 -0.01092 3.17030 R20 2.76955 0.00034 0.00212 0.00052 0.00264 2.77219 A1 2.09671 0.00002 0.00009 0.00032 0.00040 2.09712 A2 2.09501 -0.00016 -0.00034 -0.00112 -0.00146 2.09355 A3 2.09146 0.00014 0.00025 0.00081 0.00106 2.09252 A4 2.10349 0.00010 0.00046 -0.00016 0.00027 2.10376 A5 2.08942 -0.00015 -0.00039 -0.00060 -0.00098 2.08844 A6 2.09025 0.00005 -0.00006 0.00075 0.00071 2.09095 A7 2.07896 -0.00004 -0.00110 -0.00002 -0.00109 2.07787 A8 2.07235 0.00021 0.00093 0.00252 0.00355 2.07590 A9 2.13134 -0.00017 0.00026 -0.00253 -0.00239 2.12895 A10 2.09430 0.00005 0.00084 0.00042 0.00127 2.09556 A11 2.09867 -0.00023 -0.00207 -0.00314 -0.00531 2.09336 A12 2.08988 0.00019 0.00116 0.00273 0.00396 2.09385 A13 2.10209 -0.00010 0.00002 -0.00078 -0.00078 2.10132 A14 2.08919 0.00024 0.00033 0.00157 0.00191 2.09110 A15 2.09190 -0.00015 -0.00036 -0.00078 -0.00113 2.09077 A16 2.09071 -0.00003 -0.00028 0.00020 -0.00007 2.09064 A17 2.09421 0.00016 0.00052 0.00080 0.00132 2.09553 A18 2.09825 -0.00013 -0.00024 -0.00101 -0.00125 2.09700 A19 1.95105 -0.00035 0.00213 -0.00188 0.00029 1.95134 A20 2.01684 -0.00014 -0.00202 -0.00191 -0.00409 2.01276 A21 1.90686 0.00010 0.00272 0.00080 0.00354 1.91040 A22 1.85991 0.00018 -0.00048 0.00084 0.00044 1.86034 A23 1.83434 -0.00001 0.00125 0.00004 0.00125 1.83559 A24 1.88495 0.00026 -0.00351 0.00240 -0.00108 1.88387 A25 1.96115 0.00008 0.00109 0.00063 0.00170 1.96285 A26 1.90965 0.00005 -0.00177 -0.00231 -0.00415 1.90550 A27 1.97147 0.00009 0.00028 0.00198 0.00229 1.97375 A28 1.91952 -0.00023 -0.00194 -0.00159 -0.00351 1.91601 A29 1.89990 0.00001 0.00201 0.00065 0.00264 1.90255 A30 1.79491 -0.00003 0.00016 0.00052 0.00070 1.79561 A31 2.06301 0.00017 0.00130 0.00312 0.00435 2.06736 A32 1.77970 0.00033 -0.00048 -0.00144 -0.00210 1.77759 A33 1.81050 -0.00056 0.00162 -0.00420 -0.00256 1.80793 A34 1.90278 0.00006 -0.00074 0.00175 0.00105 1.90383 D1 0.00315 0.00003 0.00056 0.00114 0.00171 0.00486 D2 3.13755 0.00001 0.00128 -0.00046 0.00081 3.13836 D3 -3.13613 0.00001 0.00113 0.00067 0.00181 -3.13433 D4 -0.00174 -0.00001 0.00185 -0.00094 0.00091 -0.00083 D5 0.00896 0.00000 -0.00123 -0.00011 -0.00134 0.00762 D6 -3.13768 0.00001 -0.00189 0.00025 -0.00164 -3.13932 D7 -3.13493 0.00002 -0.00180 0.00036 -0.00144 -3.13637 D8 0.00162 0.00003 -0.00246 0.00072 -0.00174 -0.00012 D9 -0.01264 -0.00003 0.00122 -0.00140 -0.00019 -0.01284 D10 3.09439 0.00001 0.00396 -0.00204 0.00191 3.09629 D11 3.13615 -0.00001 0.00050 0.00021 0.00071 3.13686 D12 -0.04000 0.00002 0.00325 -0.00043 0.00281 -0.03719 D13 0.01011 0.00001 -0.00232 0.00065 -0.00167 0.00845 D14 -3.10333 -0.00003 0.00077 0.00037 0.00114 -3.10219 D15 -3.09570 -0.00004 -0.00517 0.00121 -0.00396 -3.09965 D16 0.07405 -0.00007 -0.00209 0.00093 -0.00115 0.07289 D17 0.52160 -0.00018 -0.00791 -0.01664 -0.02451 0.49708 D18 2.65272 -0.00034 -0.00837 -0.01850 -0.02683 2.62589 D19 -1.50123 -0.00003 -0.01229 -0.01608 -0.02840 -1.52963 D20 -2.65565 -0.00014 -0.00511 -0.01724 -0.02232 -2.67797 D21 -0.52452 -0.00030 -0.00557 -0.01911 -0.02464 -0.54916 D22 1.60471 0.00001 -0.00950 -0.01669 -0.02620 1.57851 D23 0.00187 0.00001 0.00166 0.00037 0.00203 0.00390 D24 -3.13522 -0.00008 0.00361 -0.00280 0.00082 -3.13440 D25 3.11545 0.00004 -0.00144 0.00055 -0.00092 3.11453 D26 -0.02164 -0.00005 0.00051 -0.00262 -0.00214 -0.02377 D27 -1.36818 0.00012 0.00881 0.01148 0.02032 -1.34786 D28 0.76925 -0.00007 0.00582 0.00824 0.01405 0.78330 D29 2.75724 -0.00003 0.00508 0.00858 0.01365 2.77089 D30 1.80150 0.00009 0.01189 0.01125 0.02316 1.82466 D31 -2.34426 -0.00011 0.00890 0.00800 0.01689 -2.32736 D32 -0.35627 -0.00006 0.00816 0.00834 0.01649 -0.33977 D33 -0.01147 -0.00001 0.00012 -0.00064 -0.00053 -0.01200 D34 3.13517 -0.00003 0.00078 -0.00101 -0.00023 3.13494 D35 3.12561 0.00008 -0.00183 0.00254 0.00070 3.12631 D36 -0.01093 0.00006 -0.00117 0.00217 0.00100 -0.00994 D37 0.17022 0.00035 0.00770 0.02297 0.03067 0.20089 D38 2.14684 0.00035 0.00728 0.02294 0.03020 2.17704 D39 2.34930 -0.00006 0.00871 0.01985 0.02856 2.37786 D40 -1.95727 -0.00007 0.00829 0.01982 0.02810 -1.92917 D41 -1.97068 0.00013 0.00830 0.02139 0.02971 -1.94097 D42 0.00594 0.00012 0.00788 0.02136 0.02924 0.03518 D43 -1.14680 -0.00001 -0.00320 -0.00165 -0.00483 -1.15163 D44 1.01529 -0.00003 -0.00434 -0.00348 -0.00780 1.00750 D45 3.03679 -0.00013 -0.00279 -0.00315 -0.00591 3.03088 D46 0.65187 -0.00038 -0.00382 -0.01399 -0.01786 0.63402 D47 -1.25500 0.00008 -0.00516 -0.00929 -0.01445 -1.26945 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.082276 0.001800 NO RMS Displacement 0.016210 0.001200 NO Predicted change in Energy=-4.753641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004569 -1.115569 0.125698 2 6 0 1.691448 -1.584548 0.112383 3 6 0 0.611827 -0.685915 0.016772 4 6 0 0.875677 0.694491 -0.049515 5 6 0 2.198659 1.158538 -0.030331 6 6 0 3.261363 0.258309 0.049675 7 1 0 -0.855085 -2.201426 0.462665 8 1 0 3.832832 -1.819697 0.193144 9 1 0 1.501144 -2.654743 0.168850 10 6 0 -0.769039 -1.226751 -0.053083 11 6 0 -0.262940 1.674245 -0.100716 12 1 0 2.398003 2.228856 -0.075091 13 1 0 4.286810 0.622563 0.058044 14 1 0 -0.727464 1.730298 -1.102855 15 8 0 -1.247868 1.301942 0.869812 16 16 0 -2.077271 -0.140303 0.654121 17 8 0 -3.030353 0.015096 -0.450198 18 1 0 0.027471 2.696449 0.220932 19 1 0 -1.033012 -1.434766 -1.115853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394420 0.000000 3 C 2.433450 1.407929 0.000000 4 C 2.799857 2.426049 1.406958 0.000000 5 C 2.417726 2.793234 2.433570 1.402137 0.000000 6 C 1.399736 2.421711 2.812948 2.427260 1.395046 7 H 4.023625 2.643495 2.155789 3.412360 4.567029 8 H 1.089204 2.155770 3.419275 3.889060 3.404461 9 H 2.152024 1.088449 2.165709 3.414126 3.881664 10 C 3.779476 2.491865 1.484646 2.529085 3.807539 11 C 4.302434 3.805887 2.519797 1.502993 2.516024 12 H 3.404911 3.882837 3.419760 2.161576 1.089643 13 H 2.160977 3.407374 3.901194 3.413587 2.157651 14 H 4.851430 4.279737 2.980831 2.180019 3.168503 15 O 4.947857 4.188687 2.852669 2.392405 3.565020 16 S 5.201488 4.072170 2.816941 3.148314 4.520955 17 O 6.166874 5.017047 3.738309 3.984870 5.369014 18 H 4.837734 4.594295 3.438538 2.190989 2.672519 19 H 4.236201 2.992270 2.132865 3.051868 4.283372 6 7 8 9 10 6 C 0.000000 7 H 4.813107 0.000000 8 H 2.159924 4.711149 0.000000 9 H 3.405649 2.417361 2.476825 0.000000 10 C 4.296521 1.106070 4.646442 2.691123 0.000000 11 C 3.801079 3.960916 5.391598 4.682392 2.945196 12 H 2.154997 5.522605 4.303658 4.971258 4.687416 13 H 1.088253 5.880282 2.487767 4.302668 5.384600 14 H 4.405203 4.233864 5.922701 5.080602 3.138135 15 O 4.700527 3.548751 6.001335 4.868652 2.734100 16 S 5.387509 2.403877 6.161346 4.400335 1.841733 17 O 6.316226 3.236986 7.133278 5.295821 2.610254 18 H 4.053630 4.982623 5.905686 5.550647 4.012607 19 H 4.760946 1.763844 5.053522 3.092047 1.114644 11 12 13 14 15 11 C 0.000000 12 H 2.718248 0.000000 13 H 4.672416 2.483042 0.000000 14 H 1.105987 3.327673 5.264761 0.000000 15 O 1.431998 3.878710 5.634996 2.084641 0.000000 16 S 2.674726 5.115931 6.437298 2.899672 1.677648 17 O 3.245533 5.874393 7.359905 2.944687 2.564303 18 H 1.110270 2.434275 4.740201 1.804380 1.998046 19 H 3.359979 5.126127 5.823328 3.179805 3.388008 16 17 18 19 16 S 0.000000 17 O 1.466981 0.000000 18 H 3.558758 4.121936 0.000000 19 H 2.428769 2.556279 4.469738 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 -3.021543 -0.902503 -0.106787 2 6 0 -1.751754 -1.476332 -0.054216 3 6 0 -0.607926 -0.669623 0.097902 4 6 0 -0.762478 0.726374 0.180583 5 6 0 -2.042260 1.296179 0.121693 6 6 0 -3.169962 0.486262 -0.014243 7 1 0 0.748543 -2.291557 -0.322511 8 1 0 -3.900471 -1.536153 -0.217868 9 1 0 -1.645936 -2.557380 -0.123911 10 6 0 0.721421 -1.321444 0.208089 11 6 0 0.448315 1.609861 0.292028 12 1 0 -2.156628 2.378268 0.179363 13 1 0 -4.161807 0.932370 -0.053307 14 1 0 0.877350 1.612201 1.311405 15 8 0 1.436419 1.174582 -0.648610 16 16 0 2.138593 -0.333284 -0.429989 17 8 0 3.058338 -0.273088 0.711273 18 1 0 0.253328 2.657197 -0.020649 19 1 0 0.927200 -1.567013 1.275695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4154389 0.6879725 0.5675155 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 341.1794650022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000462 -0.000457 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) = -0.787305578845E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074267 -0.000124598 -0.000082155 2 6 -0.000353471 0.000139171 0.000155412 3 6 0.000913702 -0.000384854 0.000281046 4 6 -0.000724578 0.000190898 -0.000045972 5 6 0.000056451 0.000116471 0.000092421 6 6 -0.000028669 0.000099848 0.000003672 7 1 0.000176570 -0.000354672 -0.000079612 8 1 -0.000030308 -0.000041691 0.000063903 9 1 0.000025924 -0.000043918 0.000013553 10 6 -0.001976661 0.000779678 -0.000782109 11 6 0.001223893 0.000232718 0.000813969 12 1 0.000042376 -0.000020617 -0.000108946 13 1 0.000021788 0.000056146 -0.000025577 14 1 -0.000348541 0.000092813 -0.000746584 15 8 -0.000459588 0.000191946 0.000092217 16 16 0.000798193 0.000042985 -0.000377453 17 8 0.000554263 -0.000495764 0.000559425 18 1 -0.000296876 -0.000543824 -0.000142891 19 1 0.000331263 0.000067261 0.000315682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976661 RMS 0.000470164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926414 RMS 0.000224077 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= -7.08D-05 DEPred=-4.75D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.0323D+00 3.3009D-01 Trust test= 1.49D+00 RLast= 1.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00517 0.01418 0.01589 0.01677 Eigenvalues --- 0.02018 0.02047 0.02130 0.02134 0.02155 Eigenvalues --- 0.02189 0.03910 0.04361 0.05835 0.06559 Eigenvalues --- 0.07140 0.10103 0.10552 0.11556 0.11812 Eigenvalues --- 0.12117 0.15967 0.16000 0.16008 0.16018 Eigenvalues --- 0.19154 0.21452 0.21999 0.22728 0.23918 Eigenvalues --- 0.24640 0.29436 0.32179 0.32394 0.32679 Eigenvalues --- 0.33297 0.33380 0.34492 0.34860 0.34909 Eigenvalues --- 0.34978 0.35160 0.37844 0.40399 0.41053 Eigenvalues --- 0.42337 0.45978 0.46596 0.47389 0.51273 Eigenvalues --- 1.03338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.27290425D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98328 -1.03297 0.04969 Iteration 1 RMS(Cart)= 0.02632617 RMS(Int)= 0.00043628 Iteration 2 RMS(Cart)= 0.00051794 RMS(Int)= 0.00011387 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 0.00006 0.00112 -0.00001 0.00113 2.63620 R2 2.64512 0.00019 -0.00063 -0.00030 -0.00089 2.64423 R3 2.05830 0.00001 0.00016 -0.00002 0.00014 2.05843 R4 2.66060 -0.00028 -0.00063 -0.00136 -0.00202 2.65858 R5 2.05687 0.00004 0.00030 -0.00001 0.00029 2.05716 R6 2.65877 0.00014 0.00162 0.00001 0.00158 2.66034 R7 2.80557 0.00040 0.00021 -0.00082 -0.00067 2.80490 R8 2.64966 0.00010 -0.00059 -0.00113 -0.00174 2.64791 R9 2.84025 -0.00039 -0.00021 -0.00144 -0.00159 2.83865 R10 2.63626 0.00001 0.00152 -0.00013 0.00142 2.63768 R11 2.05913 -0.00001 0.00024 -0.00027 -0.00003 2.05910 R12 2.05650 0.00004 -0.00005 0.00001 -0.00004 2.05646 R13 2.09017 0.00026 -0.00101 0.00047 -0.00054 2.08963 R14 3.48037 -0.00093 0.00526 -0.00301 0.00217 3.48254 R15 2.10637 -0.00039 -0.00030 -0.00127 -0.00157 2.10480 R16 2.09001 0.00083 0.00095 0.00143 0.00237 2.09239 R17 2.70608 0.00017 0.00499 0.00046 0.00554 2.71163 R18 2.09811 -0.00062 -0.00193 -0.00188 -0.00381 2.09429 R19 3.17030 -0.00013 -0.00974 -0.00262 -0.01233 3.15796 R20 2.77219 -0.00083 0.00225 -0.00026 0.00199 2.77419 A1 2.09712 -0.00003 0.00038 -0.00008 0.00031 2.09743 A2 2.09355 -0.00004 -0.00138 -0.00017 -0.00156 2.09199 A3 2.09252 0.00007 0.00100 0.00026 0.00125 2.09377 A4 2.10376 -0.00003 0.00019 -0.00064 -0.00052 2.10324 A5 2.08844 -0.00002 -0.00090 0.00018 -0.00069 2.08776 A6 2.09095 0.00005 0.00070 0.00047 0.00121 2.09216 A7 2.07787 0.00016 -0.00090 0.00097 0.00015 2.07802 A8 2.07590 0.00002 0.00334 0.00190 0.00552 2.08142 A9 2.12895 -0.00018 -0.00240 -0.00289 -0.00564 2.12331 A10 2.09556 -0.00009 0.00111 -0.00037 0.00077 2.09633 A11 2.09336 0.00017 -0.00488 -0.00017 -0.00530 2.08806 A12 2.09385 -0.00008 0.00371 0.00051 0.00443 2.09828 A13 2.10132 -0.00004 -0.00077 -0.00022 -0.00104 2.10028 A14 2.09110 0.00006 0.00182 0.00011 0.00196 2.09305 A15 2.09077 -0.00002 -0.00105 0.00011 -0.00092 2.08985 A16 2.09064 0.00002 -0.00002 0.00033 0.00033 2.09097 A17 2.09553 0.00004 0.00122 0.00006 0.00127 2.09680 A18 2.09700 -0.00006 -0.00119 -0.00040 -0.00160 2.09540 A19 1.95134 -0.00023 -0.00006 0.00002 0.00011 1.95145 A20 2.01276 -0.00021 -0.00369 -0.00428 -0.00849 2.00427 A21 1.91040 0.00001 0.00304 0.00054 0.00371 1.91411 A22 1.86034 0.00021 0.00051 0.00247 0.00319 1.86353 A23 1.83559 -0.00006 0.00103 -0.00018 0.00079 1.83638 A24 1.88387 0.00032 -0.00049 0.00186 0.00147 1.88534 A25 1.96285 -0.00004 0.00150 0.00043 0.00189 1.96474 A26 1.90550 -0.00006 -0.00380 -0.00081 -0.00477 1.90073 A27 1.97375 0.00022 0.00220 0.00153 0.00381 1.97756 A28 1.91601 0.00007 -0.00313 -0.00093 -0.00403 1.91198 A29 1.90255 -0.00005 0.00228 0.00054 0.00279 1.90533 A30 1.79561 -0.00013 0.00067 -0.00095 -0.00022 1.79540 A31 2.06736 -0.00024 0.00407 0.00158 0.00541 2.07277 A32 1.77759 0.00046 -0.00199 0.00293 0.00033 1.77792 A33 1.80793 -0.00059 -0.00278 0.00013 -0.00258 1.80536 A34 1.90383 0.00015 0.00115 0.00239 0.00366 1.90749 D1 0.00486 -0.00001 0.00159 -0.00112 0.00048 0.00534 D2 3.13836 -0.00002 0.00059 -0.00026 0.00033 3.13869 D3 -3.13433 -0.00001 0.00159 -0.00112 0.00048 -3.13385 D4 -0.00083 -0.00003 0.00060 -0.00026 0.00033 -0.00050 D5 0.00762 0.00003 -0.00112 0.00098 -0.00013 0.00749 D6 -3.13932 0.00003 -0.00131 0.00085 -0.00047 -3.13978 D7 -3.13637 0.00003 -0.00112 0.00098 -0.00014 -3.13651 D8 -0.00012 0.00004 -0.00131 0.00085 -0.00047 -0.00059 D9 -0.01284 -0.00004 -0.00039 -0.00019 -0.00060 -0.01344 D10 3.09629 -0.00005 0.00124 -0.00081 0.00042 3.09672 D11 3.13686 -0.00003 0.00062 -0.00105 -0.00044 3.13642 D12 -0.03719 -0.00004 0.00224 -0.00166 0.00058 -0.03661 D13 0.00845 0.00007 -0.00126 0.00164 0.00039 0.00884 D14 -3.10219 0.00003 0.00099 0.00262 0.00364 -3.09855 D15 -3.09965 0.00007 -0.00305 0.00218 -0.00088 -3.10053 D16 0.07289 0.00004 -0.00080 0.00316 0.00237 0.07527 D17 0.49708 -0.00015 -0.02282 -0.01933 -0.04208 0.45500 D18 2.62589 -0.00021 -0.02503 -0.01927 -0.04419 2.58170 D19 -1.52963 0.00006 -0.02594 -0.01945 -0.04542 -1.57505 D20 -2.67797 -0.00015 -0.02112 -0.01989 -0.04091 -2.71887 D21 -0.54916 -0.00021 -0.02332 -0.01983 -0.04302 -0.59218 D22 1.57851 0.00006 -0.02423 -0.02001 -0.04425 1.53426 D23 0.00390 -0.00004 0.00173 -0.00179 -0.00006 0.00384 D24 -3.13440 -0.00008 0.00022 -0.00145 -0.00123 -3.13563 D25 3.11453 -0.00001 -0.00067 -0.00279 -0.00350 3.11103 D26 -0.02377 -0.00004 -0.00218 -0.00245 -0.00467 -0.02845 D27 -1.34786 0.00007 0.01855 0.00683 0.02541 -1.32245 D28 0.78330 0.00008 0.01288 0.00535 0.01819 0.80149 D29 2.77089 0.00000 0.01260 0.00455 0.01712 2.78801 D30 1.82466 0.00003 0.02085 0.00783 0.02872 1.85338 D31 -2.32736 0.00005 0.01517 0.00635 0.02151 -2.30586 D32 -0.33977 -0.00003 0.01490 0.00555 0.02044 -0.31933 D33 -0.01200 0.00000 -0.00054 0.00048 -0.00007 -0.01207 D34 3.13494 -0.00001 -0.00035 0.00061 0.00025 3.13520 D35 3.12631 0.00004 0.00098 0.00014 0.00110 3.12741 D36 -0.00994 0.00003 0.00117 0.00027 0.00143 -0.00851 D37 0.20089 0.00024 0.02891 0.02532 0.05422 0.25511 D38 2.17704 0.00037 0.02852 0.02898 0.05743 2.23448 D39 2.37786 -0.00004 0.02667 0.02432 0.05100 2.42885 D40 -1.92917 0.00009 0.02629 0.02798 0.05421 -1.87496 D41 -1.94097 0.00014 0.02787 0.02614 0.05410 -1.88688 D42 0.03518 0.00026 0.02748 0.02980 0.05731 0.09249 D43 -1.15163 0.00019 -0.00423 0.00673 0.00261 -1.14902 D44 1.00750 0.00014 -0.00696 0.00611 -0.00080 1.00669 D45 3.03088 0.00004 -0.00536 0.00584 0.00055 3.03143 D46 0.63402 -0.00025 -0.01694 -0.01967 -0.03673 0.59729 D47 -1.26945 0.00015 -0.01337 -0.02192 -0.03526 -1.30470 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.141792 0.001800 NO RMS Displacement 0.026408 0.001200 NO Predicted change in Energy=-4.988696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005598 -1.115683 0.139055 2 6 0 1.691879 -1.584342 0.115162 3 6 0 0.614852 -0.685628 0.007556 4 6 0 0.880534 0.695252 -0.059258 5 6 0 2.202431 1.159028 -0.029211 6 6 0 3.263989 0.257380 0.062360 7 1 0 -0.855788 -2.209839 0.406875 8 1 0 3.831876 -1.821347 0.215380 9 1 0 1.501313 -2.654594 0.172631 10 6 0 -0.768490 -1.217558 -0.073247 11 6 0 -0.261392 1.669407 -0.118235 12 1 0 2.404331 2.228786 -0.075496 13 1 0 4.289095 0.622228 0.079349 14 1 0 -0.738917 1.704549 -1.116595 15 8 0 -1.236956 1.302396 0.867973 16 16 0 -2.056850 -0.142737 0.689050 17 8 0 -3.058451 -0.003550 -0.375164 18 1 0 0.022463 2.696667 0.185714 19 1 0 -1.044743 -1.383348 -1.139444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395015 0.000000 3 C 2.432674 1.406859 0.000000 4 C 2.799055 2.425953 1.407792 0.000000 5 C 2.418201 2.794205 2.434032 1.401215 0.000000 6 C 1.399267 2.422035 2.812506 2.426392 1.395800 7 H 4.022339 2.639499 2.155333 3.416379 4.570792 8 H 1.089276 2.155412 3.417937 3.888330 3.405517 9 H 2.152266 1.088604 2.165615 3.414762 3.882784 10 C 3.781427 2.494683 1.484289 2.525533 3.804796 11 C 4.300715 3.802187 2.515913 1.502149 2.517705 12 H 3.404854 3.883797 3.420956 2.161932 1.089628 13 H 2.161311 3.408190 3.900731 3.412160 2.157338 14 H 4.853015 4.271159 2.968055 2.181574 3.183006 15 O 4.937377 4.180676 2.849868 2.390010 3.557370 16 S 5.184351 4.057160 2.810188 3.144903 4.511316 17 O 6.186594 5.030404 3.755644 4.012945 5.398903 18 H 4.841001 4.595538 3.438399 2.191338 2.676339 19 H 4.255757 3.017207 2.134638 3.032173 4.270882 6 7 8 9 10 6 C 0.000000 7 H 4.814397 0.000000 8 H 2.160328 4.707631 0.000000 9 H 3.405697 2.410104 2.475410 0.000000 10 C 4.295895 1.105785 4.648789 2.697690 0.000000 11 C 3.801939 3.959495 5.389945 4.678537 2.931508 12 H 2.155101 5.528332 4.304193 4.972365 4.684451 13 H 1.088231 5.881981 2.489701 4.303254 5.383982 14 H 4.416728 4.202030 5.924378 5.067826 3.102927 15 O 4.690371 3.562821 5.989717 4.862035 2.730480 16 S 5.372537 2.407298 6.141595 4.385959 1.842880 17 O 6.342929 3.214191 7.150506 5.302788 2.609385 18 H 4.058673 4.989393 5.909735 5.551861 4.001728 19 H 4.764608 1.763489 5.080237 3.133689 1.113813 11 12 13 14 15 11 C 0.000000 12 H 2.724116 0.000000 13 H 4.673602 2.481400 0.000000 14 H 1.107244 3.352420 5.280399 0.000000 15 O 1.434931 3.873927 5.623327 2.085252 0.000000 16 S 2.675677 5.109872 6.420898 2.899960 1.671121 17 O 3.269302 5.908901 7.388140 2.974484 2.562952 18 H 1.108252 2.441401 4.745394 1.805549 1.998902 19 H 3.312978 5.106429 5.827317 3.103089 3.358555 16 17 18 19 16 S 0.000000 17 O 1.468036 0.000000 18 H 3.555152 4.134947 0.000000 19 H 2.430405 2.557926 4.420577 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 -3.016657 -0.908190 -0.121665 2 6 0 -1.745735 -1.478893 -0.050090 3 6 0 -0.607538 -0.668999 0.116741 4 6 0 -0.767358 0.727550 0.194112 5 6 0 -2.046542 1.294106 0.115969 6 6 0 -3.170250 0.479872 -0.034240 7 1 0 0.755586 -2.298980 -0.244529 8 1 0 -3.891394 -1.545739 -0.243689 9 1 0 -1.636911 -2.560013 -0.116381 10 6 0 0.725348 -1.308951 0.247091 11 6 0 0.443456 1.608152 0.316274 12 1 0 -2.166211 2.375764 0.170603 13 1 0 -4.162100 0.924328 -0.088452 14 1 0 0.878851 1.593248 1.334212 15 8 0 1.428972 1.177901 -0.633816 16 16 0 2.125213 -0.329302 -0.443469 17 8 0 3.087880 -0.282491 0.663876 18 1 0 0.253918 2.658239 0.016919 19 1 0 0.941682 -1.509177 1.321190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4239246 0.6878238 0.5675034 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 341.2048453926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000179 -0.000746 -0.000775 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788027091737E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 -0.000003290 -0.000249716 -0.000059262 2 6 -0.000088416 -0.000144788 0.000135744 3 6 0.000799220 -0.000158786 0.000145531 4 6 -0.000861560 0.000049531 -0.000099315 5 6 0.000482011 -0.000010232 0.000022927 6 6 -0.000159241 0.000325084 -0.000011197 7 1 -0.000121467 -0.000397053 -0.000162594 8 1 0.000028725 0.000061787 0.000069076 9 1 -0.000019919 0.000033976 -0.000000714 10 6 -0.001462432 0.000871207 -0.000342794 11 6 -0.000378181 -0.000498927 0.000726305 12 1 -0.000077373 -0.000012180 -0.000048721 13 1 0.000076816 -0.000046979 -0.000034314 14 1 0.000143430 0.000225311 -0.000203969 15 8 0.001323942 0.002338385 -0.000279826 16 16 -0.001247675 -0.001843304 -0.001121766 17 8 0.001284046 -0.000584334 0.001148657 18 1 -0.000031504 0.000102303 -0.000022878 19 1 0.000312867 -0.000061286 0.000139110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338385 RMS 0.000637247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093731 RMS 0.000330458 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= -7.22D-05 DEPred=-4.99D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0323D+00 5.6496D-01 Trust test= 1.45D+00 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00478 0.01419 0.01596 0.01664 Eigenvalues --- 0.02018 0.02035 0.02129 0.02135 0.02148 Eigenvalues --- 0.02188 0.03904 0.04337 0.05889 0.06595 Eigenvalues --- 0.07285 0.09523 0.10505 0.11538 0.11876 Eigenvalues --- 0.12116 0.15994 0.16000 0.16010 0.16140 Eigenvalues --- 0.19059 0.21170 0.21998 0.22739 0.23760 Eigenvalues --- 0.24655 0.28126 0.30433 0.32425 0.32724 Eigenvalues --- 0.32949 0.33477 0.34120 0.34867 0.34912 Eigenvalues --- 0.34978 0.35096 0.38781 0.40841 0.41253 Eigenvalues --- 0.43366 0.45964 0.46513 0.51437 0.59433 Eigenvalues --- 1.04265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.72548465D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03507 -1.33523 0.02981 0.27035 Iteration 1 RMS(Cart)= 0.02801067 RMS(Int)= 0.00051660 Iteration 2 RMS(Cart)= 0.00062759 RMS(Int)= 0.00012696 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63620 0.00004 0.00039 0.00070 0.00111 2.63730 R2 2.64423 0.00022 0.00047 -0.00047 0.00005 2.64428 R3 2.05843 -0.00001 0.00002 0.00003 0.00005 2.05849 R4 2.65858 0.00000 -0.00147 0.00017 -0.00132 2.65725 R5 2.05716 -0.00003 0.00024 -0.00011 0.00012 2.05728 R6 2.66034 0.00022 0.00070 0.00034 0.00100 2.66135 R7 2.80490 0.00046 0.00080 0.00039 0.00112 2.80602 R8 2.64791 0.00031 -0.00006 0.00000 -0.00008 2.64783 R9 2.83865 -0.00010 -0.00122 -0.00013 -0.00126 2.83739 R10 2.63768 -0.00011 0.00047 0.00040 0.00090 2.63858 R11 2.05910 -0.00002 -0.00009 0.00003 -0.00006 2.05904 R12 2.05646 0.00006 0.00009 0.00011 0.00021 2.05667 R13 2.08963 0.00030 0.00128 -0.00046 0.00082 2.09045 R14 3.48254 -0.00081 -0.00319 0.00133 -0.00197 3.48057 R15 2.10480 -0.00020 -0.00214 0.00058 -0.00156 2.10324 R16 2.09239 0.00013 0.00394 -0.00158 0.00235 2.09474 R17 2.71163 -0.00067 0.00308 -0.00062 0.00256 2.71419 R18 2.09429 0.00008 -0.00304 0.00054 -0.00250 2.09179 R19 3.15796 0.00209 -0.00409 0.00043 -0.00365 3.15431 R20 2.77419 -0.00176 -0.00059 -0.00030 -0.00088 2.77330 A1 2.09743 0.00000 0.00012 0.00007 0.00020 2.09762 A2 2.09199 0.00007 -0.00088 0.00038 -0.00050 2.09148 A3 2.09377 -0.00006 0.00076 -0.00045 0.00030 2.09408 A4 2.10324 -0.00006 -0.00102 -0.00018 -0.00127 2.10197 A5 2.08776 0.00006 -0.00007 0.00017 0.00013 2.08789 A6 2.09216 0.00000 0.00109 0.00001 0.00113 2.09329 A7 2.07802 0.00016 0.00145 0.00008 0.00160 2.07962 A8 2.08142 -0.00007 0.00383 0.00233 0.00643 2.08785 A9 2.12331 -0.00010 -0.00535 -0.00238 -0.00805 2.11526 A10 2.09633 -0.00020 -0.00033 -0.00011 -0.00043 2.09590 A11 2.08806 0.00037 -0.00207 -0.00102 -0.00327 2.08480 A12 2.09828 -0.00017 0.00237 0.00107 0.00363 2.10191 A13 2.10028 0.00004 -0.00086 0.00008 -0.00083 2.09945 A14 2.09305 -0.00010 0.00116 -0.00028 0.00090 2.09396 A15 2.08985 0.00006 -0.00029 0.00020 -0.00007 2.08978 A16 2.09097 0.00005 0.00061 0.00005 0.00068 2.09165 A17 2.09680 -0.00010 0.00046 -0.00038 0.00007 2.09687 A18 2.09540 0.00004 -0.00106 0.00032 -0.00075 2.09465 A19 1.95145 -0.00001 -0.00185 0.00296 0.00130 1.95275 A20 2.00427 -0.00009 -0.00579 -0.00292 -0.00929 1.99498 A21 1.91411 -0.00007 0.00039 0.00116 0.00176 1.91587 A22 1.86353 0.00004 0.00359 0.00020 0.00400 1.86753 A23 1.83638 -0.00014 -0.00066 -0.00171 -0.00242 1.83396 A24 1.88534 0.00028 0.00493 0.00030 0.00535 1.89069 A25 1.96474 -0.00015 0.00049 0.00046 0.00095 1.96569 A26 1.90073 -0.00010 -0.00214 -0.00014 -0.00236 1.89837 A27 1.97756 0.00019 0.00301 -0.00058 0.00249 1.98005 A28 1.91198 0.00030 -0.00142 0.00063 -0.00079 1.91119 A29 1.90533 -0.00012 0.00032 -0.00031 0.00002 1.90535 A30 1.79540 -0.00009 -0.00057 -0.00007 -0.00058 1.79482 A31 2.07277 -0.00025 0.00315 0.00354 0.00630 2.07907 A32 1.77792 0.00016 0.00140 -0.00045 0.00022 1.77814 A33 1.80536 -0.00060 -0.00332 -0.00185 -0.00507 1.80028 A34 1.90749 0.00016 0.00412 -0.00017 0.00408 1.91156 D1 0.00534 -0.00001 -0.00051 0.00019 -0.00032 0.00502 D2 3.13869 -0.00003 -0.00103 -0.00007 -0.00109 3.13760 D3 -3.13385 -0.00001 -0.00104 0.00016 -0.00088 -3.13473 D4 -0.00050 -0.00003 -0.00156 -0.00010 -0.00166 -0.00216 D5 0.00749 0.00004 0.00135 0.00053 0.00187 0.00936 D6 -3.13978 0.00003 0.00167 -0.00012 0.00155 -3.13823 D7 -3.13651 0.00004 0.00187 0.00056 0.00244 -3.13407 D8 -0.00059 0.00004 0.00220 -0.00009 0.00211 0.00152 D9 -0.01344 -0.00005 -0.00163 -0.00081 -0.00245 -0.01589 D10 3.09672 -0.00006 -0.00362 0.00039 -0.00320 3.09352 D11 3.13642 -0.00003 -0.00111 -0.00055 -0.00167 3.13475 D12 -0.03661 -0.00004 -0.00309 0.00065 -0.00242 -0.03903 D13 0.00884 0.00008 0.00295 0.00073 0.00369 0.01253 D14 -3.09855 0.00006 0.00276 0.00288 0.00569 -3.09286 D15 -3.10053 0.00010 0.00483 -0.00060 0.00417 -3.09636 D16 0.07527 0.00008 0.00464 0.00156 0.00617 0.08144 D17 0.45500 -0.00010 -0.02924 -0.01850 -0.04769 0.40731 D18 2.58170 -0.00013 -0.03033 -0.01809 -0.04835 2.53335 D19 -1.57505 0.00012 -0.02768 -0.01888 -0.04658 -1.62164 D20 -2.71887 -0.00011 -0.03115 -0.01721 -0.04827 -2.76714 D21 -0.59218 -0.00014 -0.03223 -0.01681 -0.04892 -0.64110 D22 1.53426 0.00011 -0.02958 -0.01759 -0.04716 1.48710 D23 0.00384 -0.00006 -0.00213 -0.00002 -0.00216 0.00168 D24 -3.13563 -0.00006 -0.00469 0.00100 -0.00369 -3.13933 D25 3.11103 -0.00003 -0.00209 -0.00223 -0.00432 3.10671 D26 -0.02845 -0.00003 -0.00464 -0.00121 -0.00585 -0.03430 D27 -1.32245 -0.00006 0.01245 0.00374 0.01617 -1.30628 D28 0.80149 0.00014 0.00949 0.00475 0.01414 0.81564 D29 2.78801 0.00008 0.00915 0.00425 0.01337 2.80139 D30 1.85338 -0.00008 0.01232 0.00592 0.01826 1.87164 D31 -2.30586 0.00012 0.00937 0.00693 0.01623 -2.28963 D32 -0.31933 0.00006 0.00903 0.00643 0.01546 -0.30387 D33 -0.01207 -0.00001 -0.00002 -0.00061 -0.00063 -0.01270 D34 3.13520 0.00000 -0.00035 0.00004 -0.00031 3.13489 D35 3.12741 0.00000 0.00254 -0.00163 0.00090 3.12831 D36 -0.00851 0.00000 0.00221 -0.00099 0.00122 -0.00728 D37 0.25511 0.00022 0.04014 0.02313 0.06327 0.31838 D38 2.23448 0.00025 0.04398 0.02216 0.06607 2.30054 D39 2.42885 0.00017 0.03655 0.02513 0.06167 2.49052 D40 -1.87496 0.00020 0.04039 0.02416 0.06446 -1.81050 D41 -1.88688 0.00016 0.03978 0.02340 0.06331 -1.82356 D42 0.09249 0.00019 0.04361 0.02243 0.06611 0.15860 D43 -1.14902 0.00031 0.00697 0.00608 0.01317 -1.13585 D44 1.00669 0.00025 0.00533 0.00697 0.01230 1.01899 D45 3.03143 0.00019 0.00479 0.00686 0.01169 3.04312 D46 0.59729 -0.00019 -0.02930 -0.01851 -0.04791 0.54938 D47 -1.30470 0.00035 -0.02762 -0.01619 -0.04375 -1.34845 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.153506 0.001800 NO RMS Displacement 0.028110 0.001200 NO Predicted change in Energy=-2.777236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005981 -1.116359 0.154316 2 6 0 1.691764 -1.584796 0.121133 3 6 0 0.617797 -0.685254 -0.000118 4 6 0 0.884118 0.695982 -0.068197 5 6 0 2.205974 1.159171 -0.030274 6 6 0 3.265934 0.256172 0.073026 7 1 0 -0.860320 -2.218584 0.342190 8 1 0 3.830873 -1.822362 0.242044 9 1 0 1.500114 -2.654774 0.181256 10 6 0 -0.769242 -1.206699 -0.095433 11 6 0 -0.260035 1.666042 -0.134160 12 1 0 2.409835 2.228326 -0.080939 13 1 0 4.291233 0.620490 0.095818 14 1 0 -0.744730 1.686651 -1.130852 15 8 0 -1.229112 1.306136 0.862974 16 16 0 -2.034666 -0.149270 0.724878 17 8 0 -3.084659 -0.033959 -0.293932 18 1 0 0.019478 2.697198 0.155463 19 1 0 -1.053563 -1.327042 -1.164741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395600 0.000000 3 C 2.431691 1.406159 0.000000 4 C 2.799356 2.426950 1.408324 0.000000 5 C 2.419116 2.795835 2.434157 1.401173 0.000000 6 C 1.399294 2.422703 2.811452 2.426195 1.396278 7 H 4.024733 2.638880 2.157106 3.421429 4.577130 8 H 1.089304 2.155654 3.416945 3.888659 3.406464 9 H 2.152924 1.088668 2.165731 3.416028 3.884477 10 C 3.784553 2.499281 1.484879 2.520821 3.801776 11 C 4.300213 3.800348 2.513394 1.501484 2.519705 12 H 3.405533 3.885404 3.421532 2.162418 1.089596 13 H 2.161467 3.408983 3.899782 3.411895 2.157401 14 H 4.855549 4.266888 2.959894 2.182615 3.193143 15 O 4.930181 4.176043 2.849849 2.388537 3.552366 16 S 5.164196 4.038753 2.801511 3.140497 4.501700 17 O 6.202290 5.039007 3.770768 4.041653 5.429906 18 H 4.843802 4.597085 3.438484 2.191459 2.679700 19 H 4.273662 3.042487 2.135809 3.008262 4.253569 6 7 8 9 10 6 C 0.000000 7 H 4.819008 0.000000 8 H 2.160562 4.708961 0.000000 9 H 3.406382 2.405787 2.475690 0.000000 10 C 4.295464 1.106219 4.653385 2.706188 0.000000 11 C 3.803041 3.959491 5.389436 4.676223 2.917778 12 H 2.155459 5.536060 4.304851 4.974033 4.680399 13 H 1.088340 5.887235 2.490148 4.304067 5.383642 14 H 4.425044 4.175413 5.927408 5.060526 3.073136 15 O 4.683148 3.582021 5.981346 4.858212 2.728436 16 S 5.355899 2.409897 6.118572 4.366664 1.841838 17 O 6.367799 3.181968 7.163116 5.302322 2.603052 18 H 4.062620 4.997382 5.912753 5.553067 3.990669 19 H 4.764103 1.761542 5.107064 3.177396 1.112987 11 12 13 14 15 11 C 0.000000 12 H 2.728957 0.000000 13 H 4.675480 2.481137 0.000000 14 H 1.108489 3.368532 5.291724 0.000000 15 O 1.436286 3.870832 5.615411 2.086805 0.000000 16 S 2.680040 5.104497 6.403534 2.911747 1.669189 17 O 3.300610 5.945819 7.415119 3.022615 2.564632 18 H 1.106929 2.447352 4.750175 1.805499 1.998650 19 H 3.263484 5.080393 5.826553 3.029665 3.328072 16 17 18 19 16 S 0.000000 17 O 1.467568 0.000000 18 H 3.556138 4.158947 0.000000 19 H 2.433181 2.560414 4.369080 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 -3.009799 -0.917021 -0.138428 2 6 0 -1.737296 -1.482936 -0.048004 3 6 0 -0.606442 -0.667467 0.134921 4 6 0 -0.772102 0.729253 0.206366 5 6 0 -2.052375 1.290547 0.110782 6 6 0 -3.170405 0.470434 -0.053585 7 1 0 0.768184 -2.304490 -0.154329 8 1 0 -3.879771 -1.558450 -0.273709 9 1 0 -1.623208 -2.563750 -0.111426 10 6 0 0.731632 -1.292203 0.290259 11 6 0 0.436597 1.610224 0.338247 12 1 0 -2.178228 2.371532 0.164165 13 1 0 -4.163396 0.910779 -0.121051 14 1 0 0.872569 1.586357 1.357123 15 8 0 1.423383 1.186758 -0.615612 16 16 0 2.110615 -0.326024 -0.456248 17 8 0 3.115629 -0.298026 0.612825 18 1 0 0.249063 2.661749 0.047695 19 1 0 0.954000 -1.442184 1.370443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4275957 0.6880098 0.5675220 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 341.1926407271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000149 -0.000650 -0.001020 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) = -0.788754918459E-01 A.U. after 16 cycles NFock= 15 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 -0.000252629 -0.000151672 0.000004836 2 6 0.000136387 -0.000071903 0.000044655 3 6 0.000103527 -0.000135116 -0.000038422 4 6 -0.000150986 -0.000059316 -0.000126183 5 6 0.000367224 -0.000275336 -0.000048138 6 6 -0.000309250 0.000306706 0.000004720 7 1 -0.000253716 -0.000115297 -0.000246530 8 1 0.000026934 0.000099196 0.000022377 9 1 -0.000045905 0.000114371 -0.000002446 10 6 0.000272475 0.000255569 0.000302857 11 6 -0.001496038 -0.000951598 0.000357772 12 1 -0.000131845 -0.000026403 0.000040645 13 1 0.000039870 -0.000092366 -0.000026751 14 1 0.000425626 0.000167620 0.000430620 15 8 0.002051252 0.003071644 -0.000627819 16 16 -0.001982563 -0.002427105 -0.001143777 17 8 0.000917547 -0.000274100 0.001000409 18 1 0.000188518 0.000575130 0.000096389 19 1 0.000093571 -0.000010025 -0.000045215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071644 RMS 0.000751042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792225 RMS 0.000360464 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 13 14 15 16 DE= -7.28D-05 DEPred=-2.78D-05 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.0323D+00 6.3800D-01 Trust test= 2.62D+00 RLast= 2.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00455 0.01410 0.01601 0.01656 Eigenvalues --- 0.02018 0.02031 0.02126 0.02133 0.02150 Eigenvalues --- 0.02188 0.03941 0.04381 0.05909 0.06506 Eigenvalues --- 0.07274 0.09282 0.10774 0.11546 0.11922 Eigenvalues --- 0.12074 0.15992 0.16000 0.16012 0.16193 Eigenvalues --- 0.18989 0.20738 0.21999 0.22711 0.23187 Eigenvalues --- 0.24657 0.26512 0.30718 0.32381 0.32815 Eigenvalues --- 0.32927 0.33537 0.34177 0.34868 0.34916 Eigenvalues --- 0.34978 0.35088 0.38700 0.40877 0.41549 Eigenvalues --- 0.43515 0.45940 0.46518 0.51111 0.71414 Eigenvalues --- 1.00557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.81331725D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.80642 -2.80079 0.27521 1.11847 -0.39931 Iteration 1 RMS(Cart)= 0.02768323 RMS(Int)= 0.00050580 Iteration 2 RMS(Cart)= 0.00062566 RMS(Int)= 0.00004416 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00024 0.00061 -0.00060 0.00000 2.63730 R2 2.64428 0.00000 -0.00009 0.00055 0.00044 2.64472 R3 2.05849 -0.00004 -0.00007 -0.00003 -0.00010 2.05839 R4 2.65725 -0.00011 -0.00047 -0.00115 -0.00161 2.65565 R5 2.05728 -0.00010 -0.00032 -0.00013 -0.00045 2.05684 R6 2.66135 0.00012 -0.00038 0.00073 0.00041 2.66175 R7 2.80602 -0.00018 0.00055 -0.00169 -0.00110 2.80492 R8 2.64783 -0.00005 0.00004 -0.00004 0.00001 2.64784 R9 2.83739 0.00018 -0.00100 0.00194 0.00093 2.83833 R10 2.63858 -0.00033 -0.00021 -0.00002 -0.00025 2.63834 R11 2.05904 -0.00005 -0.00028 0.00019 -0.00009 2.05895 R12 2.05667 0.00001 0.00029 -0.00004 0.00025 2.05692 R13 2.09045 0.00003 0.00081 -0.00086 -0.00006 2.09039 R14 3.48057 -0.00019 -0.00469 0.00214 -0.00253 3.47803 R15 2.10324 0.00002 -0.00026 -0.00002 -0.00028 2.10296 R16 2.09474 -0.00057 -0.00105 0.00000 -0.00105 2.09370 R17 2.71419 -0.00121 -0.00310 0.00041 -0.00274 2.71145 R18 2.09179 0.00061 0.00029 0.00106 0.00135 2.09315 R19 3.15431 0.00279 0.00555 0.00258 0.00809 3.16240 R20 2.77330 -0.00137 -0.00273 -0.00022 -0.00295 2.77035 A1 2.09762 0.00002 -0.00013 0.00041 0.00028 2.09790 A2 2.09148 0.00008 0.00126 -0.00087 0.00039 2.09188 A3 2.09408 -0.00011 -0.00113 0.00046 -0.00067 2.09341 A4 2.10197 -0.00006 -0.00137 -0.00039 -0.00173 2.10025 A5 2.08789 0.00010 0.00111 0.00017 0.00127 2.08915 A6 2.09329 -0.00004 0.00026 0.00022 0.00046 2.09375 A7 2.07962 0.00009 0.00210 0.00035 0.00241 2.08203 A8 2.08785 -0.00016 0.00479 0.00126 0.00590 2.09375 A9 2.11526 0.00007 -0.00687 -0.00161 -0.00831 2.10695 A10 2.09590 -0.00016 -0.00135 0.00025 -0.00113 2.09477 A11 2.08480 0.00033 0.00049 -0.00249 -0.00188 2.08292 A12 2.10191 -0.00017 0.00081 0.00226 0.00295 2.10486 A13 2.09945 0.00006 0.00012 -0.00077 -0.00062 2.09883 A14 2.09396 -0.00015 -0.00126 0.00087 -0.00040 2.09356 A15 2.08978 0.00010 0.00113 -0.00010 0.00102 2.09079 A16 2.09165 0.00005 0.00059 0.00015 0.00074 2.09239 A17 2.09687 -0.00013 -0.00142 0.00041 -0.00100 2.09587 A18 2.09465 0.00008 0.00082 -0.00056 0.00027 2.09492 A19 1.95275 0.00015 0.00481 0.00030 0.00504 1.95779 A20 1.99498 0.00004 -0.00802 -0.00182 -0.00965 1.98532 A21 1.91587 -0.00007 0.00048 0.00036 0.00075 1.91662 A22 1.86753 -0.00007 0.00312 0.00125 0.00436 1.87189 A23 1.83396 -0.00011 -0.00443 -0.00037 -0.00482 1.82914 A24 1.89069 0.00004 0.00442 0.00042 0.00479 1.89548 A25 1.96569 -0.00014 0.00002 0.00017 0.00022 1.96591 A26 1.89837 -0.00006 0.00117 -0.00155 -0.00033 1.89804 A27 1.98005 0.00008 -0.00056 0.00038 -0.00021 1.97985 A28 1.91119 0.00028 0.00259 0.00033 0.00290 1.91409 A29 1.90535 -0.00008 -0.00203 -0.00010 -0.00212 1.90324 A30 1.79482 -0.00006 -0.00113 0.00082 -0.00033 1.79449 A31 2.07907 -0.00023 0.00455 -0.00162 0.00291 2.08198 A32 1.77814 -0.00015 0.00096 -0.00089 0.00019 1.77833 A33 1.80028 -0.00001 -0.00265 0.00152 -0.00115 1.79913 A34 1.91156 0.00008 0.00201 -0.00040 0.00158 1.91314 D1 0.00502 -0.00002 -0.00155 0.00094 -0.00062 0.00441 D2 3.13760 -0.00003 -0.00123 0.00018 -0.00106 3.13654 D3 -3.13473 -0.00001 -0.00189 0.00086 -0.00103 -3.13576 D4 -0.00216 -0.00002 -0.00157 0.00010 -0.00147 -0.00363 D5 0.00936 0.00003 0.00288 -0.00062 0.00226 0.01162 D6 -3.13823 0.00002 0.00199 0.00067 0.00267 -3.13557 D7 -3.13407 0.00002 0.00323 -0.00055 0.00267 -3.13140 D8 0.00152 0.00001 0.00234 0.00074 0.00308 0.00460 D9 -0.01589 -0.00003 -0.00212 -0.00034 -0.00246 -0.01835 D10 3.09352 -0.00005 -0.00243 -0.00030 -0.00272 3.09080 D11 3.13475 -0.00002 -0.00244 0.00042 -0.00202 3.13272 D12 -0.03903 -0.00004 -0.00275 0.00047 -0.00228 -0.04131 D13 0.01253 0.00006 0.00446 -0.00055 0.00390 0.01643 D14 -3.09286 0.00007 0.00683 -0.00119 0.00561 -3.08725 D15 -3.09636 0.00009 0.00453 -0.00065 0.00389 -3.09247 D16 0.08144 0.00010 0.00690 -0.00130 0.00560 0.08704 D17 0.40731 -0.00004 -0.03695 -0.01142 -0.04836 0.35895 D18 2.53335 0.00002 -0.03497 -0.01090 -0.04592 2.48743 D19 -1.62164 0.00005 -0.03453 -0.01136 -0.04590 -1.66754 D20 -2.76714 -0.00006 -0.03711 -0.01133 -0.04842 -2.81556 D21 -0.64110 0.00000 -0.03512 -0.01081 -0.04598 -0.68708 D22 1.48710 0.00003 -0.03468 -0.01128 -0.04596 1.44114 D23 0.00168 -0.00005 -0.00315 0.00086 -0.00227 -0.00059 D24 -3.13933 0.00000 -0.00135 -0.00105 -0.00238 3.14147 D25 3.10671 -0.00005 -0.00553 0.00142 -0.00411 3.10260 D26 -0.03430 0.00000 -0.00373 -0.00050 -0.00422 -0.03852 D27 -1.30628 -0.00006 0.00079 0.00995 0.01072 -1.29557 D28 0.81564 0.00017 0.00492 0.00939 0.01430 0.82994 D29 2.80139 0.00010 0.00392 0.00964 0.01357 2.81496 D30 1.87164 -0.00005 0.00321 0.00934 0.01253 1.88417 D31 -2.28963 0.00018 0.00734 0.00879 0.01611 -2.27351 D32 -0.30387 0.00011 0.00634 0.00904 0.01538 -0.28849 D33 -0.01270 0.00001 -0.00054 -0.00027 -0.00080 -0.01350 D34 3.13489 0.00001 0.00036 -0.00157 -0.00121 3.13368 D35 3.12831 -0.00004 -0.00235 0.00164 -0.00069 3.12762 D36 -0.00728 -0.00004 -0.00145 0.00034 -0.00110 -0.00838 D37 0.31838 0.00005 0.04833 0.01400 0.06239 0.38077 D38 2.30054 0.00008 0.04997 0.01377 0.06378 2.36432 D39 2.49052 0.00022 0.05147 0.01410 0.06560 2.55613 D40 -1.81050 0.00025 0.05310 0.01386 0.06699 -1.74351 D41 -1.82356 0.00008 0.05000 0.01447 0.06445 -1.75911 D42 0.15860 0.00011 0.05164 0.01424 0.06583 0.22444 D43 -1.13585 0.00025 0.02051 -0.00249 0.01797 -1.11788 D44 1.01899 0.00022 0.02299 -0.00307 0.01989 1.03888 D45 3.04312 0.00022 0.02121 -0.00264 0.01854 3.06166 D46 0.54938 0.00001 -0.04214 -0.00820 -0.05032 0.49906 D47 -1.34845 0.00005 -0.04029 -0.00937 -0.04966 -1.39812 Item Value Threshold Converged? Maximum Force 0.002792 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.156597 0.001800 NO RMS Displacement 0.027784 0.001200 NO Predicted change in Energy=-3.593931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005318 -1.117235 0.169317 2 6 0 1.691436 -1.585892 0.127162 3 6 0 0.620742 -0.685674 -0.007400 4 6 0 0.886499 0.695825 -0.076791 5 6 0 2.208273 1.158602 -0.031508 6 6 0 3.266400 0.255015 0.083075 7 1 0 -0.866434 -2.226409 0.276480 8 1 0 3.829628 -1.822348 0.268324 9 1 0 1.498008 -2.655144 0.190151 10 6 0 -0.768448 -1.196973 -0.116345 11 6 0 -0.260181 1.663166 -0.149664 12 1 0 2.412552 2.227471 -0.085382 13 1 0 4.292183 0.618046 0.110497 14 1 0 -0.747277 1.672964 -1.144734 15 8 0 -1.222561 1.314213 0.855727 16 16 0 -2.011254 -0.158511 0.757988 17 8 0 -3.107439 -0.066368 -0.211065 18 1 0 0.018972 2.698906 0.126368 19 1 0 -1.059643 -1.272587 -1.187746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395601 0.000000 3 C 2.429749 1.405307 0.000000 4 C 2.799492 2.428118 1.408538 0.000000 5 C 2.419721 2.797239 2.433555 1.401178 0.000000 6 C 1.399526 2.423096 2.809375 2.425654 1.396149 7 H 4.028923 2.641072 2.160126 3.425935 4.583337 8 H 1.089253 2.155853 3.415407 3.888741 3.406575 9 H 2.153505 1.088431 2.165049 3.416752 3.885649 10 C 3.785403 2.502316 1.484299 2.514577 3.796946 11 C 4.300683 3.800241 2.512631 1.501977 2.522263 12 H 3.406362 3.886762 3.420976 2.162140 1.089547 13 H 2.161176 3.409033 3.897829 3.411717 2.157557 14 H 4.857357 4.264409 2.954348 2.182779 3.199861 15 O 4.925247 4.175260 2.853471 2.387494 3.547114 16 S 5.141176 4.018118 2.791258 3.134281 4.490267 17 O 6.214082 5.045053 3.784753 4.068232 5.457984 18 H 4.845931 4.599634 3.440262 2.192307 2.681511 19 H 4.288317 3.065221 2.135738 2.982672 4.234010 6 7 8 9 10 6 C 0.000000 7 H 4.824437 0.000000 8 H 2.160320 4.713421 0.000000 9 H 3.407008 2.404549 2.477118 0.000000 10 C 4.292789 1.106188 4.656326 2.712384 0.000000 11 C 3.804449 3.959538 5.389811 4.674881 2.905141 12 H 2.155925 5.542539 4.305141 4.975162 4.674028 13 H 1.088473 5.893200 2.488852 4.304362 5.381054 14 H 4.430315 4.152007 5.929755 5.055269 3.048700 15 O 4.676501 3.605324 5.975589 4.858012 2.730787 16 S 5.336679 2.412191 6.092949 4.344023 1.840497 17 O 6.388711 3.150489 7.171903 5.298385 2.599638 18 H 4.064513 5.006517 5.914642 5.554950 3.982062 19 H 4.760588 1.758142 5.131018 3.217397 1.112839 11 12 13 14 15 11 C 0.000000 12 H 2.732412 0.000000 13 H 4.678032 2.482264 0.000000 14 H 1.107936 3.378494 5.299492 0.000000 15 O 1.434836 3.864424 5.608245 2.087210 0.000000 16 S 2.684883 5.096493 6.384012 2.927848 1.673472 17 O 3.331957 5.978946 7.438161 3.076911 2.568427 18 H 1.107645 2.448737 4.752954 1.804272 1.997685 19 H 3.214872 5.051905 5.822540 2.962379 3.300584 16 17 18 19 16 S 0.000000 17 O 1.466006 0.000000 18 H 3.561685 4.187487 0.000000 19 H 2.435695 2.569502 4.320077 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 -3.001604 -0.925912 -0.154737 2 6 0 -1.728510 -1.487176 -0.045567 3 6 0 -0.605423 -0.666022 0.152599 4 6 0 -0.775772 0.730671 0.217493 5 6 0 -2.056974 1.286642 0.104735 6 6 0 -3.168861 0.461167 -0.072831 7 1 0 0.781745 -2.307910 -0.062144 8 1 0 -3.867353 -1.570138 -0.302803 9 1 0 -1.608377 -2.567283 -0.105719 10 6 0 0.736046 -1.275408 0.332193 11 6 0 0.431093 1.613563 0.358612 12 1 0 -2.187451 2.367171 0.155202 13 1 0 -4.163300 0.896487 -0.152602 14 1 0 0.863243 1.585334 1.378402 15 8 0 1.419117 1.200206 -0.596219 16 16 0 2.094821 -0.325308 -0.466850 17 8 0 3.140884 -0.314736 0.560191 18 1 0 0.241492 2.667471 0.075405 19 1 0 0.962892 -1.375116 1.417095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268244 0.6887942 0.5677678 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 341.1752563023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.000581 -0.000913 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789463604253E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053212 0.000046209 0.000047750 2 6 0.000295876 -0.000132354 -0.000011255 3 6 -0.000411801 0.000204182 -0.000098031 4 6 0.000323972 0.000127535 -0.000151665 5 6 -0.000040440 -0.000135804 -0.000070756 6 6 -0.000091828 0.000025542 -0.000002746 7 1 -0.000192956 0.000043055 -0.000051080 8 1 0.000028313 0.000044441 -0.000017211 9 1 -0.000020403 0.000009359 0.000006609 10 6 0.000771125 -0.000227510 0.000150223 11 6 -0.000787331 -0.000636175 0.000223256 12 1 -0.000061884 -0.000020091 0.000072261 13 1 -0.000018284 -0.000054211 0.000016601 14 1 0.000230028 0.000014432 0.000366832 15 8 0.001165714 0.001738723 -0.000575043 16 16 -0.001414179 -0.001470130 -0.000238962 17 8 0.000176891 0.000018552 0.000342735 18 1 0.000191195 0.000334068 0.000055919 19 1 -0.000090796 0.000070177 -0.000065438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738723 RMS 0.000454026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691450 RMS 0.000212032 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 15 16 17 DE= -7.09D-05 DEPred=-3.59D-06 R= 1.97D+01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.0323D+00 6.4496D-01 Trust test= 1.97D+01 RLast= 2.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00439 0.01412 0.01613 0.01668 Eigenvalues --- 0.02017 0.02036 0.02125 0.02133 0.02154 Eigenvalues --- 0.02192 0.03987 0.04409 0.05900 0.06277 Eigenvalues --- 0.07037 0.09370 0.10818 0.11565 0.11734 Eigenvalues --- 0.11984 0.15887 0.16000 0.16011 0.16018 Eigenvalues --- 0.18921 0.19595 0.21999 0.22631 0.23058 Eigenvalues --- 0.24656 0.25852 0.30727 0.32351 0.32792 Eigenvalues --- 0.32905 0.33556 0.34176 0.34849 0.34920 Eigenvalues --- 0.34980 0.35032 0.36830 0.39912 0.41450 Eigenvalues --- 0.42460 0.44402 0.46105 0.46693 0.52341 Eigenvalues --- 0.99695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.49295050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77799 -1.03953 -0.10310 0.71444 -0.34980 Iteration 1 RMS(Cart)= 0.01242532 RMS(Int)= 0.00011332 Iteration 2 RMS(Cart)= 0.00013210 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00006 -0.00027 0.00025 -0.00003 2.63727 R2 2.64472 -0.00011 0.00035 -0.00017 0.00017 2.64489 R3 2.05839 -0.00001 -0.00008 0.00007 0.00000 2.05839 R4 2.65565 0.00026 -0.00042 0.00085 0.00044 2.65609 R5 2.05684 -0.00001 -0.00038 0.00025 -0.00013 2.05670 R6 2.66175 0.00004 0.00008 -0.00013 -0.00002 2.66173 R7 2.80492 -0.00004 -0.00092 0.00012 -0.00077 2.80415 R8 2.64784 -0.00019 0.00036 -0.00076 -0.00040 2.64745 R9 2.83833 -0.00002 0.00154 -0.00125 0.00026 2.83859 R10 2.63834 -0.00011 -0.00037 0.00009 -0.00029 2.63805 R11 2.05895 -0.00003 0.00004 -0.00012 -0.00007 2.05887 R12 2.05692 -0.00003 0.00013 -0.00012 0.00001 2.05692 R13 2.09039 -0.00004 -0.00052 0.00006 -0.00046 2.08994 R14 3.47803 0.00033 -0.00014 0.00056 0.00046 3.47849 R15 2.10296 0.00008 0.00070 -0.00027 0.00042 2.10338 R16 2.09370 -0.00043 -0.00207 0.00023 -0.00184 2.09186 R17 2.71145 -0.00066 -0.00298 -0.00034 -0.00336 2.70808 R18 2.09315 0.00037 0.00239 -0.00033 0.00206 2.09521 R19 3.16240 0.00169 0.00793 0.00043 0.00835 3.17075 R20 2.77035 -0.00036 -0.00187 0.00002 -0.00185 2.76850 A1 2.09790 0.00001 0.00019 -0.00008 0.00011 2.09801 A2 2.09188 0.00005 0.00049 0.00005 0.00055 2.09242 A3 2.09341 -0.00006 -0.00069 0.00003 -0.00065 2.09276 A4 2.10025 -0.00002 -0.00073 0.00005 -0.00066 2.09958 A5 2.08915 0.00003 0.00086 -0.00012 0.00072 2.08988 A6 2.09375 -0.00001 -0.00013 0.00009 -0.00005 2.09370 A7 2.08203 -0.00012 0.00102 -0.00054 0.00046 2.08249 A8 2.09375 -0.00003 0.00214 0.00035 0.00241 2.09616 A9 2.10695 0.00015 -0.00314 0.00019 -0.00285 2.10409 A10 2.09477 0.00005 -0.00060 0.00054 -0.00006 2.09471 A11 2.08292 0.00001 -0.00053 -0.00033 -0.00081 2.08211 A12 2.10486 -0.00005 0.00112 -0.00024 0.00082 2.10568 A13 2.09883 0.00005 -0.00016 0.00001 -0.00014 2.09870 A14 2.09356 -0.00008 -0.00059 0.00002 -0.00057 2.09299 A15 2.09079 0.00003 0.00075 -0.00004 0.00070 2.09150 A16 2.09239 0.00003 0.00025 0.00005 0.00030 2.09268 A17 2.09587 -0.00006 -0.00080 0.00006 -0.00074 2.09513 A18 2.09492 0.00003 0.00055 -0.00011 0.00044 2.09536 A19 1.95779 0.00013 0.00364 0.00050 0.00410 1.96190 A20 1.98532 0.00016 -0.00341 -0.00025 -0.00352 1.98180 A21 1.91662 -0.00002 0.00001 0.00081 0.00076 1.91738 A22 1.87189 -0.00015 0.00134 -0.00064 0.00063 1.87253 A23 1.82914 0.00000 -0.00297 0.00081 -0.00213 1.82701 A24 1.89548 -0.00014 0.00142 -0.00123 0.00018 1.89566 A25 1.96591 -0.00008 -0.00017 -0.00055 -0.00075 1.96516 A26 1.89804 0.00014 0.00064 0.00202 0.00270 1.90073 A27 1.97985 -0.00009 -0.00140 -0.00087 -0.00228 1.97757 A28 1.91409 0.00002 0.00270 -0.00110 0.00159 1.91569 A29 1.90324 0.00002 -0.00174 0.00056 -0.00118 1.90206 A30 1.79449 0.00000 0.00022 -0.00003 0.00017 1.79466 A31 2.08198 0.00007 0.00017 0.00222 0.00245 2.08443 A32 1.77833 -0.00041 -0.00077 -0.00043 -0.00102 1.77731 A33 1.79913 0.00025 0.00048 0.00096 0.00143 1.80056 A34 1.91314 0.00004 -0.00080 0.00031 -0.00052 1.91262 D1 0.00441 -0.00001 0.00003 -0.00058 -0.00055 0.00385 D2 3.13654 0.00000 -0.00037 0.00080 0.00044 3.13698 D3 -3.13576 -0.00001 -0.00012 -0.00065 -0.00077 -3.13654 D4 -0.00363 0.00001 -0.00051 0.00073 0.00022 -0.00341 D5 0.01162 0.00000 0.00085 -0.00056 0.00028 0.01190 D6 -3.13557 -0.00001 0.00126 -0.00116 0.00011 -3.13546 D7 -3.13140 -0.00001 0.00099 -0.00049 0.00050 -3.13090 D8 0.00460 -0.00002 0.00141 -0.00108 0.00033 0.00493 D9 -0.01835 0.00002 -0.00112 0.00161 0.00050 -0.01785 D10 3.09080 0.00001 -0.00077 0.00189 0.00113 3.09193 D11 3.13272 0.00000 -0.00073 0.00022 -0.00050 3.13223 D12 -0.04131 0.00000 -0.00038 0.00051 0.00013 -0.04118 D13 0.01643 -0.00001 0.00134 -0.00150 -0.00017 0.01625 D14 -3.08725 0.00002 0.00195 -0.00069 0.00122 -3.08602 D15 -3.09247 0.00000 0.00087 -0.00179 -0.00091 -3.09338 D16 0.08704 0.00002 0.00148 -0.00098 0.00049 0.08753 D17 0.35895 0.00002 -0.01838 -0.00145 -0.01985 0.33910 D18 2.48743 0.00004 -0.01635 -0.00210 -0.01851 2.46891 D19 -1.66754 -0.00005 -0.01690 -0.00327 -0.02017 -1.68771 D20 -2.81556 0.00001 -0.01793 -0.00118 -0.01915 -2.83470 D21 -0.68708 0.00003 -0.01591 -0.00183 -0.01781 -0.70489 D22 1.44114 -0.00005 -0.01646 -0.00299 -0.01946 1.42167 D23 -0.00059 -0.00001 -0.00047 0.00037 -0.00009 -0.00068 D24 3.14147 0.00004 -0.00015 0.00175 0.00159 -3.14012 D25 3.10260 -0.00003 -0.00111 -0.00045 -0.00155 3.10106 D26 -0.03852 0.00002 -0.00080 0.00093 0.00014 -0.03838 D27 -1.29557 -0.00004 0.00195 -0.00034 0.00162 -1.29394 D28 0.82994 0.00004 0.00571 -0.00069 0.00505 0.83498 D29 2.81496 0.00007 0.00559 0.00004 0.00565 2.82061 D30 1.88417 -0.00001 0.00260 0.00046 0.00305 1.88722 D31 -2.27351 0.00006 0.00636 0.00011 0.00647 -2.26704 D32 -0.28849 0.00009 0.00624 0.00084 0.00707 -0.28142 D33 -0.01350 0.00001 -0.00062 0.00066 0.00005 -0.01346 D34 3.13368 0.00002 -0.00103 0.00125 0.00022 3.13390 D35 3.12762 -0.00004 -0.00093 -0.00072 -0.00164 3.12598 D36 -0.00838 -0.00003 -0.00135 -0.00012 -0.00147 -0.00985 D37 0.38077 -0.00003 0.02295 0.00556 0.02850 0.40927 D38 2.36432 -0.00005 0.02196 0.00606 0.02805 2.39237 D39 2.55613 0.00013 0.02630 0.00555 0.03185 2.58797 D40 -1.74351 0.00011 0.02532 0.00606 0.03140 -1.71211 D41 -1.75911 -0.00001 0.02425 0.00559 0.02978 -1.72934 D42 0.22444 -0.00003 0.02326 0.00609 0.02933 0.25377 D43 -1.11788 0.00006 0.00790 0.00574 0.01363 -1.10426 D44 1.03888 0.00007 0.00982 0.00566 0.01550 1.05439 D45 3.06166 0.00010 0.00910 0.00582 0.01492 3.07658 D46 0.49906 -0.00003 -0.01947 -0.00805 -0.02747 0.47159 D47 -1.39812 -0.00014 -0.01939 -0.00903 -0.02843 -1.42654 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.074344 0.001800 NO RMS Displacement 0.012443 0.001200 NO Predicted change in Energy=-1.341596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005417 -1.117475 0.174858 2 6 0 1.691887 -1.586619 0.127939 3 6 0 0.621825 -0.686002 -0.011352 4 6 0 0.887684 0.695446 -0.081180 5 6 0 2.209059 1.158271 -0.031458 6 6 0 3.266551 0.254823 0.088097 7 1 0 -0.870459 -2.229069 0.249965 8 1 0 3.829928 -1.821725 0.278198 9 1 0 1.497776 -2.655627 0.191727 10 6 0 -0.768055 -1.193386 -0.124191 11 6 0 -0.259752 1.661844 -0.157468 12 1 0 2.412779 2.227262 -0.084213 13 1 0 4.292408 0.617360 0.119224 14 1 0 -0.744636 1.668671 -1.152559 15 8 0 -1.222019 1.320354 0.848055 16 16 0 -2.002098 -0.163254 0.772630 17 8 0 -3.119282 -0.083218 -0.171724 18 1 0 0.021829 2.699409 0.113581 19 1 0 -1.064070 -1.249997 -1.195676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395585 0.000000 3 C 2.429476 1.405541 0.000000 4 C 2.799470 2.428640 1.408529 0.000000 5 C 2.419870 2.797730 2.433322 1.400969 0.000000 6 C 1.399614 2.423234 2.808846 2.425245 1.395994 7 H 4.032827 2.644475 2.162465 3.428339 4.586579 8 H 1.089251 2.156171 3.415499 3.888715 3.406388 9 H 2.153876 1.088360 2.165169 3.417072 3.886072 10 C 3.786065 2.503901 1.483894 2.512172 3.795010 11 C 4.300742 3.800377 2.512152 1.502117 2.522795 12 H 3.406700 3.887207 3.420516 2.161570 1.089508 13 H 2.160808 3.408856 3.897303 3.411510 2.157691 14 H 4.856701 4.263007 2.951958 2.181625 3.200264 15 O 4.926197 4.178505 2.857237 2.388479 3.545717 16 S 5.132550 4.010875 2.787986 3.133241 4.486294 17 O 6.221072 5.049491 3.792750 4.082927 5.472859 18 H 4.845013 4.599928 3.440437 2.191690 2.679575 19 H 4.296120 3.075804 2.136108 2.972573 4.227119 6 7 8 9 10 6 C 0.000000 7 H 4.828123 0.000000 8 H 2.159997 4.718089 0.000000 9 H 3.407349 2.407047 2.478267 0.000000 10 C 4.291902 1.105947 4.658131 2.715132 0.000000 11 C 3.804579 3.959567 5.389856 4.674548 2.900314 12 H 2.156185 5.545288 4.305108 4.975539 4.671203 13 H 1.088478 5.896986 2.487628 4.304378 5.380180 14 H 4.430329 4.144308 5.929298 5.053224 3.041293 15 O 4.675484 3.616589 5.976585 4.861736 2.733173 16 S 5.329356 2.412753 6.083381 4.335722 1.840739 17 O 6.400050 3.136831 7.177490 5.297793 2.600577 18 H 4.062619 5.010457 5.913491 5.555262 3.979235 19 H 4.760970 1.756685 5.142995 3.234770 1.113063 11 12 13 14 15 11 C 0.000000 12 H 2.732670 0.000000 13 H 4.678639 2.483179 0.000000 14 H 1.106962 3.379742 5.300424 0.000000 15 O 1.433056 3.860487 5.606629 2.086067 0.000000 16 S 2.689208 5.093121 6.376292 2.939986 1.677888 17 O 3.349979 5.995805 7.450409 3.109678 2.570908 18 H 1.108736 2.445135 4.751085 1.803607 1.997098 19 H 3.194311 5.041345 5.823043 2.936413 3.287627 16 17 18 19 16 S 0.000000 17 O 1.465029 0.000000 18 H 3.567277 4.206066 0.000000 19 H 2.436213 2.575606 4.300132 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 -2.998512 -0.930428 -0.161375 2 6 0 -1.725338 -1.489552 -0.042772 3 6 0 -0.605138 -0.665416 0.160932 4 6 0 -0.778329 0.731076 0.222322 5 6 0 -2.059595 1.284444 0.100448 6 6 0 -3.168587 0.456594 -0.082858 7 1 0 0.789224 -2.307996 -0.023307 8 1 0 -3.862594 -1.575726 -0.314404 9 1 0 -1.602338 -2.569389 -0.100669 10 6 0 0.737709 -1.268042 0.349468 11 6 0 0.427049 1.615528 0.367801 12 1 0 -2.191542 2.364939 0.146787 13 1 0 -4.163505 0.889409 -0.169997 14 1 0 0.854195 1.587826 1.388656 15 8 0 1.418709 1.209050 -0.583533 16 16 0 2.088784 -0.325140 -0.471417 17 8 0 3.153634 -0.323600 0.534765 18 1 0 0.233689 2.670361 0.086316 19 1 0 0.968032 -1.346004 1.435646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251893 0.6887384 0.5674469 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 341.1173994869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000206 -0.000470 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789659570422E-01 A.U. after 15 cycles NFock= 14 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 -0.000066278 0.000053349 0.000016719 2 6 0.000031718 0.000085661 0.000010850 3 6 -0.000189260 -0.000031517 -0.000042243 4 6 0.000218020 -0.000078211 0.000012243 5 6 -0.000025307 0.000013248 0.000008431 6 6 0.000037517 -0.000081633 -0.000012226 7 1 0.000015364 0.000039839 0.000068785 8 1 -0.000008710 -0.000005009 -0.000027006 9 1 -0.000004235 0.000004861 -0.000014503 10 6 0.000389522 -0.000116159 -0.000099579 11 6 -0.000091488 -0.000068701 0.000080238 12 1 0.000024547 -0.000000221 0.000013835 13 1 -0.000022964 0.000001809 0.000016032 14 1 -0.000056501 -0.000045734 0.000000892 15 8 0.000229472 0.000378947 -0.000104700 16 16 -0.000301264 -0.000299288 0.000046488 17 8 -0.000134802 0.000057013 -0.000000792 18 1 -0.000015794 0.000022145 0.000012314 19 1 -0.000029557 0.000069600 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389522 RMS 0.000114294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345896 RMS 0.000062368 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 15 16 17 18 DE= -1.96D-05 DEPred=-1.34D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.0323D+00 3.0171D-01 Trust test= 1.46D+00 RLast= 1.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00460 0.01419 0.01611 0.01667 Eigenvalues --- 0.02018 0.02039 0.02128 0.02133 0.02150 Eigenvalues --- 0.02191 0.03979 0.04330 0.05909 0.06365 Eigenvalues --- 0.06896 0.09373 0.10499 0.11578 0.11635 Eigenvalues --- 0.11981 0.15660 0.16000 0.16006 0.16023 Eigenvalues --- 0.18436 0.19115 0.21996 0.22662 0.23358 Eigenvalues --- 0.24647 0.25334 0.28937 0.30799 0.32594 Eigenvalues --- 0.32906 0.33093 0.33623 0.34246 0.34876 Eigenvalues --- 0.34921 0.34983 0.35107 0.39170 0.41209 Eigenvalues --- 0.41742 0.43974 0.45967 0.46544 0.51716 Eigenvalues --- 1.00188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.16093247D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13633 0.00431 -0.37708 0.39354 -0.15710 Iteration 1 RMS(Cart)= 0.00436497 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00001302 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00007 -0.00009 0.00005 -0.00004 2.63724 R2 2.64489 -0.00007 -0.00007 -0.00006 -0.00011 2.64477 R3 2.05839 -0.00001 -0.00001 0.00001 0.00000 2.05839 R4 2.65609 -0.00007 -0.00017 -0.00007 -0.00024 2.65584 R5 2.05670 0.00000 -0.00006 0.00003 -0.00004 2.05667 R6 2.66173 -0.00005 0.00006 -0.00013 -0.00008 2.66165 R7 2.80415 -0.00015 -0.00063 0.00005 -0.00059 2.80357 R8 2.64745 0.00001 -0.00031 0.00021 -0.00010 2.64735 R9 2.83859 0.00011 0.00021 0.00013 0.00035 2.83894 R10 2.63805 0.00001 -0.00006 0.00019 0.00013 2.63818 R11 2.05887 0.00000 -0.00001 0.00003 0.00002 2.05889 R12 2.05692 -0.00002 -0.00002 -0.00002 -0.00004 2.05688 R13 2.08994 -0.00002 -0.00035 0.00013 -0.00022 2.08972 R14 3.47849 0.00020 0.00051 0.00052 0.00101 3.47951 R15 2.10338 -0.00001 0.00014 -0.00013 0.00001 2.10339 R16 2.09186 0.00002 -0.00058 0.00041 -0.00017 2.09168 R17 2.70808 -0.00012 -0.00058 0.00000 -0.00055 2.70753 R18 2.09521 0.00002 0.00046 -0.00021 0.00025 2.09546 R19 3.17075 0.00035 0.00120 0.00096 0.00217 3.17292 R20 2.76850 0.00011 -0.00014 -0.00006 -0.00020 2.76830 A1 2.09801 0.00002 0.00005 0.00009 0.00015 2.09815 A2 2.09242 -0.00002 0.00000 -0.00009 -0.00009 2.09234 A3 2.09276 0.00000 -0.00006 0.00000 -0.00006 2.09270 A4 2.09958 0.00004 -0.00012 0.00004 -0.00008 2.09950 A5 2.08988 -0.00001 0.00014 -0.00003 0.00012 2.08999 A6 2.09370 -0.00003 -0.00002 -0.00002 -0.00003 2.09366 A7 2.08249 -0.00004 0.00005 -0.00011 -0.00005 2.08245 A8 2.09616 -0.00005 0.00050 0.00029 0.00085 2.09700 A9 2.10409 0.00009 -0.00054 -0.00018 -0.00079 2.10331 A10 2.09471 0.00003 0.00005 0.00021 0.00027 2.09498 A11 2.08211 -0.00010 -0.00043 -0.00105 -0.00153 2.08058 A12 2.10568 0.00008 0.00036 0.00086 0.00127 2.10695 A13 2.09870 -0.00003 -0.00007 -0.00019 -0.00027 2.09843 A14 2.09299 0.00004 -0.00004 0.00029 0.00025 2.09324 A15 2.09150 -0.00001 0.00011 -0.00010 0.00002 2.09152 A16 2.09268 -0.00002 0.00003 -0.00004 -0.00001 2.09267 A17 2.09513 0.00002 -0.00006 0.00007 0.00001 2.09514 A18 2.09536 0.00000 0.00002 -0.00003 0.00000 2.09536 A19 1.96190 -0.00004 0.00098 -0.00051 0.00049 1.96239 A20 1.98180 0.00011 -0.00097 -0.00006 -0.00112 1.98068 A21 1.91738 -0.00001 0.00038 0.00029 0.00068 1.91806 A22 1.87253 -0.00005 0.00025 -0.00040 -0.00011 1.87242 A23 1.82701 0.00006 -0.00027 0.00061 0.00033 1.82734 A24 1.89566 -0.00007 -0.00034 0.00013 -0.00020 1.89546 A25 1.96516 0.00000 0.00000 -0.00003 -0.00003 1.96513 A26 1.90073 0.00009 0.00013 -0.00036 -0.00027 1.90047 A27 1.97757 0.00000 -0.00033 0.00050 0.00019 1.97775 A28 1.91569 -0.00005 0.00018 -0.00014 0.00005 1.91574 A29 1.90206 0.00002 -0.00003 0.00009 0.00006 1.90212 A30 1.79466 -0.00006 0.00008 -0.00009 0.00000 1.79466 A31 2.08443 0.00002 0.00010 -0.00059 -0.00052 2.08391 A32 1.77731 -0.00017 -0.00011 -0.00081 -0.00102 1.77629 A33 1.80056 0.00016 0.00083 0.00001 0.00085 1.80141 A34 1.91262 0.00001 -0.00024 -0.00029 -0.00051 1.91211 D1 0.00385 0.00000 -0.00001 0.00040 0.00039 0.00424 D2 3.13698 -0.00001 0.00022 -0.00025 -0.00003 3.13695 D3 -3.13654 0.00001 0.00003 0.00058 0.00061 -3.13592 D4 -0.00341 0.00000 0.00027 -0.00007 0.00019 -0.00322 D5 0.01190 -0.00001 -0.00011 -0.00029 -0.00039 0.01150 D6 -3.13546 -0.00001 -0.00005 -0.00047 -0.00052 -3.13598 D7 -3.13090 -0.00002 -0.00015 -0.00047 -0.00062 -3.13152 D8 0.00493 -0.00002 -0.00010 -0.00065 -0.00075 0.00418 D9 -0.01785 0.00000 0.00021 -0.00004 0.00016 -0.01769 D10 3.09193 0.00000 0.00060 0.00002 0.00061 3.09254 D11 3.13223 0.00001 -0.00003 0.00061 0.00058 3.13281 D12 -0.04118 0.00001 0.00036 0.00067 0.00103 -0.04015 D13 0.01625 -0.00001 -0.00028 -0.00042 -0.00070 0.01555 D14 -3.08602 -0.00002 0.00018 -0.00099 -0.00080 -3.08682 D15 -3.09338 0.00000 -0.00070 -0.00049 -0.00118 -3.09456 D16 0.08753 -0.00001 -0.00023 -0.00106 -0.00128 0.08625 D17 0.33910 0.00002 -0.00484 -0.00061 -0.00544 0.33366 D18 2.46891 0.00001 -0.00449 -0.00159 -0.00605 2.46287 D19 -1.68771 -0.00002 -0.00533 -0.00125 -0.00658 -1.69429 D20 -2.83470 0.00001 -0.00443 -0.00055 -0.00497 -2.83967 D21 -0.70489 0.00000 -0.00409 -0.00153 -0.00558 -0.71047 D22 1.42167 -0.00003 -0.00492 -0.00119 -0.00611 1.41556 D23 -0.00068 0.00001 0.00017 0.00053 0.00070 0.00002 D24 -3.14012 0.00001 0.00056 0.00009 0.00065 -3.13947 D25 3.10106 0.00001 -0.00032 0.00107 0.00074 3.10179 D26 -0.03838 0.00001 0.00008 0.00062 0.00069 -0.03769 D27 -1.29394 0.00004 0.00190 0.00334 0.00525 -1.28870 D28 0.83498 0.00003 0.00221 0.00289 0.00510 0.84009 D29 2.82061 0.00002 0.00221 0.00284 0.00504 2.82565 D30 1.88722 0.00003 0.00237 0.00278 0.00517 1.89239 D31 -2.26704 0.00002 0.00269 0.00234 0.00503 -2.26201 D32 -0.28142 0.00001 0.00268 0.00228 0.00497 -0.27645 D33 -0.01346 0.00000 0.00003 -0.00018 -0.00015 -0.01361 D34 3.13390 0.00000 -0.00003 0.00001 -0.00002 3.13388 D35 3.12598 0.00000 -0.00036 0.00027 -0.00010 3.12588 D36 -0.00985 0.00000 -0.00042 0.00045 0.00003 -0.00982 D37 0.40927 -0.00001 0.00622 0.00199 0.00820 0.41747 D38 2.39237 0.00000 0.00620 0.00139 0.00758 2.39995 D39 2.58797 -0.00002 0.00700 0.00099 0.00799 2.59596 D40 -1.71211 -0.00002 0.00698 0.00040 0.00737 -1.70474 D41 -1.72934 -0.00001 0.00665 0.00156 0.00823 -1.72111 D42 0.25377 -0.00001 0.00663 0.00097 0.00761 0.26137 D43 -1.10426 -0.00002 0.00168 -0.00198 -0.00027 -1.10453 D44 1.05439 0.00000 0.00188 -0.00234 -0.00046 1.05393 D45 3.07658 -0.00003 0.00196 -0.00234 -0.00037 3.07621 D46 0.47159 -0.00001 -0.00526 -0.00060 -0.00588 0.46571 D47 -1.42654 -0.00012 -0.00605 -0.00015 -0.00620 -1.43274 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.024123 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-1.332056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005472 -1.117543 0.176338 2 6 0 1.691993 -1.586589 0.127631 3 6 0 0.622345 -0.685871 -0.012871 4 6 0 0.888569 0.695482 -0.082283 5 6 0 2.209756 1.158418 -0.030124 6 6 0 3.266964 0.254693 0.090653 7 1 0 -0.870908 -2.229033 0.242111 8 1 0 3.829778 -1.821980 0.280045 9 1 0 1.497636 -2.655584 0.190568 10 6 0 -0.767669 -1.191714 -0.126902 11 6 0 -0.260176 1.660431 -0.160877 12 1 0 2.413708 2.227419 -0.081952 13 1 0 4.292801 0.617050 0.123679 14 1 0 -0.746463 1.662601 -1.155203 15 8 0 -1.220266 1.321710 0.847245 16 16 0 -1.998954 -0.164219 0.777801 17 8 0 -3.122486 -0.085729 -0.158958 18 1 0 0.020461 2.699558 0.105674 19 1 0 -1.065789 -1.242033 -1.198122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395565 0.000000 3 C 2.429287 1.405411 0.000000 4 C 2.799147 2.428457 1.408485 0.000000 5 C 2.419874 2.797861 2.433429 1.400916 0.000000 6 C 1.399555 2.423266 2.808806 2.425071 1.396064 7 H 4.033120 2.644674 2.162445 3.428379 4.586876 8 H 1.089251 2.156099 3.415285 3.888395 3.406384 9 H 2.153913 1.088341 2.165015 3.416877 3.886184 10 C 3.786033 2.504127 1.483583 2.511299 3.794410 11 C 4.300618 3.799650 2.511151 1.502304 2.523822 12 H 3.406710 3.887345 3.420674 2.161685 1.089516 13 H 2.160741 3.408847 3.897242 3.411359 2.157733 14 H 4.855844 4.260160 2.948538 2.181697 3.203003 15 O 4.925133 4.178194 2.857516 2.388173 3.544220 16 S 5.129802 4.008609 2.787201 3.133148 4.485014 17 O 6.223257 5.051131 3.795427 4.087142 5.476979 18 H 4.846189 4.600604 3.440560 2.192091 2.680777 19 H 4.298814 3.079237 2.136335 2.969608 4.225586 6 7 8 9 10 6 C 0.000000 7 H 4.828439 0.000000 8 H 2.159907 4.718430 0.000000 9 H 3.407377 2.407197 2.478264 0.000000 10 C 4.291583 1.105830 4.658257 2.715751 0.000000 11 C 3.805270 3.957692 5.389743 4.673478 2.897143 12 H 2.156267 5.545600 4.305105 4.975658 4.670509 13 H 1.088455 5.897296 2.487511 4.304365 5.379849 14 H 4.431925 4.136761 5.928256 5.049138 3.033969 15 O 4.673991 3.618842 5.975572 4.861798 2.733333 16 S 5.327059 2.413071 6.080301 4.333345 1.841276 17 O 6.403379 3.134360 7.179225 5.298287 2.601806 18 H 4.064157 5.010406 5.914864 5.555789 3.977090 19 H 4.761709 1.756821 5.146639 3.240020 1.113068 11 12 13 14 15 11 C 0.000000 12 H 2.734476 0.000000 13 H 4.679659 2.483256 0.000000 14 H 1.106872 3.384903 5.303102 0.000000 15 O 1.432764 3.858689 5.604820 2.085784 0.000000 16 S 2.689575 5.092219 6.373730 2.939814 1.679036 17 O 3.352894 6.000502 7.453875 3.113623 2.571336 18 H 1.108870 2.446579 4.752899 1.803681 1.996947 19 H 3.185778 5.038832 5.823901 2.922449 3.283316 16 17 18 19 16 S 0.000000 17 O 1.464923 0.000000 18 H 3.568055 4.207846 0.000000 19 H 2.436544 2.578159 4.291382 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 -2.997570 -0.931326 -0.163162 2 6 0 -1.724468 -1.489885 -0.041407 3 6 0 -0.605168 -0.665156 0.163948 4 6 0 -0.779191 0.731248 0.223969 5 6 0 -2.060194 1.284245 0.098300 6 6 0 -3.168443 0.455651 -0.086663 7 1 0 0.790452 -2.307567 -0.011831 8 1 0 -3.861112 -1.577180 -0.316898 9 1 0 -1.600886 -2.569719 -0.097728 10 6 0 0.737879 -1.265728 0.355140 11 6 0 0.426861 1.614621 0.372319 12 1 0 -2.192694 2.364751 0.142981 13 1 0 -4.163306 0.887927 -0.176767 14 1 0 0.854289 1.582885 1.392839 15 8 0 1.417608 1.210829 -0.580670 16 16 0 2.086865 -0.325304 -0.473194 17 8 0 3.157531 -0.324843 0.526643 18 1 0 0.234195 2.670727 0.094630 19 1 0 0.969872 -1.336873 1.441435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255827 0.6887153 0.5674657 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 341.1147259667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000091 -0.000098 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) = -0.789674531239E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.000007392 0.000015392 0.000008424 2 6 0.000024253 0.000000838 -0.000015373 3 6 -0.000066308 -0.000029570 -0.000018152 4 6 0.000127325 0.000080390 -0.000031152 5 6 -0.000064870 0.000011723 -0.000007173 6 6 0.000009108 -0.000025333 0.000004196 7 1 0.000015359 -0.000004325 0.000060160 8 1 -0.000002255 -0.000009913 -0.000009754 9 1 0.000003848 -0.000011403 0.000002111 10 6 0.000052985 -0.000080583 -0.000081232 11 6 0.000118496 0.000057395 0.000091220 12 1 0.000004480 -0.000012204 0.000007236 13 1 -0.000012960 0.000008651 0.000008841 14 1 -0.000039945 -0.000021469 -0.000046238 15 8 -0.000035404 0.000056091 -0.000010591 16 16 -0.000033976 -0.000057537 0.000021471 17 8 -0.000081235 0.000022202 -0.000016524 18 1 -0.000010823 -0.000040147 -0.000012666 19 1 -0.000000684 0.000039802 0.000045198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127325 RMS 0.000043610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077124 RMS 0.000024394 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 15 16 17 18 19 DE= -1.50D-06 DEPred=-1.33D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 4.0323D+00 8.6262D-02 Trust test= 1.12D+00 RLast= 2.88D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00496 0.01277 0.01617 0.01649 Eigenvalues --- 0.02015 0.02029 0.02121 0.02134 0.02148 Eigenvalues --- 0.02199 0.03896 0.04306 0.06035 0.06335 Eigenvalues --- 0.06822 0.09296 0.10228 0.11591 0.11658 Eigenvalues --- 0.11992 0.15733 0.15999 0.16004 0.16021 Eigenvalues --- 0.17572 0.19009 0.21935 0.22075 0.22701 Eigenvalues --- 0.24509 0.24669 0.26194 0.31031 0.32339 Eigenvalues --- 0.32900 0.33091 0.33652 0.34312 0.34889 Eigenvalues --- 0.34920 0.34983 0.35097 0.39197 0.41500 Eigenvalues --- 0.42009 0.44146 0.45975 0.46497 0.51772 Eigenvalues --- 0.98891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.38188173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02535 0.10023 -0.23352 0.11334 -0.00540 Iteration 1 RMS(Cart)= 0.00149156 RMS(Int)= 0.00001949 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00001 0.00000 -0.00011 -0.00011 2.63713 R2 2.64477 0.00000 -0.00003 0.00001 -0.00003 2.64475 R3 2.05839 0.00000 0.00001 0.00000 0.00001 2.05839 R4 2.65584 0.00002 0.00022 -0.00013 0.00009 2.65593 R5 2.05667 0.00001 0.00003 0.00000 0.00003 2.05670 R6 2.66165 0.00006 -0.00004 0.00012 0.00009 2.66174 R7 2.80357 0.00001 0.00001 -0.00010 -0.00007 2.80349 R8 2.64735 -0.00006 -0.00005 -0.00002 -0.00007 2.64728 R9 2.83894 0.00000 -0.00007 0.00014 0.00006 2.83900 R10 2.63818 0.00001 0.00000 -0.00002 -0.00003 2.63815 R11 2.05889 -0.00001 0.00000 -0.00002 -0.00002 2.05886 R12 2.05688 -0.00001 -0.00003 -0.00001 -0.00004 2.05684 R13 2.08972 0.00002 -0.00005 0.00011 0.00006 2.08977 R14 3.47951 0.00007 0.00035 -0.00007 0.00029 3.47980 R15 2.10339 -0.00005 0.00007 -0.00019 -0.00011 2.10328 R16 2.09168 0.00006 -0.00011 0.00032 0.00021 2.09189 R17 2.70753 0.00005 -0.00013 0.00006 -0.00008 2.70745 R18 2.09546 -0.00004 0.00011 -0.00015 -0.00004 2.09542 R19 3.17292 0.00008 0.00021 0.00014 0.00035 3.17327 R20 2.76830 0.00007 0.00008 -0.00001 0.00007 2.76837 A1 2.09815 0.00001 -0.00001 0.00001 0.00000 2.09815 A2 2.09234 -0.00001 0.00002 -0.00008 -0.00006 2.09228 A3 2.09270 0.00001 -0.00001 0.00007 0.00006 2.09275 A4 2.09950 0.00000 0.00009 0.00002 0.00012 2.09962 A5 2.08999 -0.00001 -0.00004 -0.00002 -0.00007 2.08993 A6 2.09366 0.00001 -0.00005 0.00000 -0.00006 2.09361 A7 2.08245 -0.00003 -0.00019 0.00001 -0.00019 2.08225 A8 2.09700 -0.00001 -0.00028 -0.00021 -0.00053 2.09647 A9 2.10331 0.00003 0.00048 0.00021 0.00073 2.10404 A10 2.09498 0.00002 0.00012 -0.00003 0.00009 2.09507 A11 2.08058 -0.00004 0.00004 0.00013 0.00020 2.08078 A12 2.10695 0.00002 -0.00016 -0.00009 -0.00028 2.10666 A13 2.09843 -0.00001 0.00004 -0.00002 0.00002 2.09845 A14 2.09324 0.00001 -0.00002 0.00007 0.00005 2.09329 A15 2.09152 0.00000 -0.00002 -0.00005 -0.00008 2.09144 A16 2.09267 0.00001 -0.00004 0.00001 -0.00003 2.09265 A17 2.09514 0.00001 0.00002 0.00007 0.00009 2.09523 A18 2.09536 -0.00002 0.00002 -0.00008 -0.00006 2.09530 A19 1.96239 -0.00001 -0.00001 -0.00041 -0.00045 1.96194 A20 1.98068 0.00002 0.00052 0.00002 0.00062 1.98130 A21 1.91806 0.00000 0.00004 0.00002 0.00003 1.91810 A22 1.87242 -0.00001 -0.00037 -0.00005 -0.00046 1.87196 A23 1.82734 0.00003 0.00025 0.00044 0.00070 1.82804 A24 1.89546 -0.00003 -0.00047 0.00003 -0.00046 1.89501 A25 1.96513 -0.00001 -0.00011 -0.00019 -0.00030 1.96483 A26 1.90047 0.00003 0.00035 0.00040 0.00077 1.90123 A27 1.97775 0.00000 -0.00025 0.00019 -0.00007 1.97769 A28 1.91574 -0.00003 -0.00012 -0.00032 -0.00043 1.91531 A29 1.90212 0.00001 0.00008 0.00002 0.00011 1.90222 A30 1.79466 0.00000 0.00005 -0.00010 -0.00006 1.79460 A31 2.08391 0.00003 0.00001 0.00020 0.00028 2.08419 A32 1.77629 -0.00004 -0.00017 0.00034 0.00028 1.77657 A33 1.80141 0.00006 0.00030 0.00038 0.00066 1.80207 A34 1.91211 0.00001 -0.00023 0.00008 -0.00017 1.91194 D1 0.00424 0.00000 0.00001 0.00009 0.00009 0.00433 D2 3.13695 0.00001 0.00016 0.00010 0.00026 3.13721 D3 -3.13592 0.00000 0.00003 0.00011 0.00013 -3.13579 D4 -0.00322 0.00001 0.00018 0.00012 0.00030 -0.00291 D5 0.01150 -0.00001 -0.00021 -0.00023 -0.00044 0.01106 D6 -3.13598 -0.00001 -0.00028 -0.00016 -0.00044 -3.13642 D7 -3.13152 -0.00001 -0.00023 -0.00026 -0.00049 -3.13200 D8 0.00418 -0.00001 -0.00030 -0.00018 -0.00048 0.00370 D9 -0.01769 0.00001 0.00032 0.00013 0.00045 -0.01724 D10 3.09254 0.00001 0.00043 0.00036 0.00079 3.09333 D11 3.13281 0.00000 0.00016 0.00012 0.00028 3.13309 D12 -0.04015 0.00001 0.00028 0.00035 0.00062 -0.03953 D13 0.01555 -0.00001 -0.00044 -0.00020 -0.00065 0.01491 D14 -3.08682 0.00000 -0.00044 -0.00029 -0.00074 -3.08756 D15 -3.09456 -0.00002 -0.00054 -0.00042 -0.00096 -3.09552 D16 0.08625 -0.00001 -0.00054 -0.00051 -0.00105 0.08520 D17 0.33366 0.00002 0.00233 0.00075 0.00307 0.33673 D18 2.46287 0.00001 0.00222 0.00038 0.00258 2.46545 D19 -1.69429 -0.00002 0.00200 0.00044 0.00245 -1.69184 D20 -2.83967 0.00002 0.00243 0.00098 0.00339 -2.83628 D21 -0.71047 0.00002 0.00232 0.00060 0.00291 -0.70756 D22 1.41556 -0.00001 0.00211 0.00067 0.00277 1.41834 D23 0.00002 0.00000 0.00024 0.00006 0.00030 0.00031 D24 -3.13947 0.00001 0.00045 0.00001 0.00046 -3.13900 D25 3.10179 0.00000 0.00024 0.00015 0.00040 3.10219 D26 -0.03769 0.00000 0.00046 0.00010 0.00057 -0.03712 D27 -1.28870 0.00000 -0.00073 -0.00006 -0.00079 -1.28948 D28 0.84009 -0.00002 -0.00070 -0.00031 -0.00100 0.83909 D29 2.82565 0.00000 -0.00056 -0.00008 -0.00063 2.82502 D30 1.89239 0.00001 -0.00074 -0.00014 -0.00089 1.89150 D31 -2.26201 -0.00001 -0.00071 -0.00040 -0.00110 -2.26311 D32 -0.27645 0.00001 -0.00056 -0.00017 -0.00073 -0.27718 D33 -0.01361 0.00000 0.00009 0.00016 0.00025 -0.01336 D34 3.13388 0.00000 0.00016 0.00008 0.00024 3.13412 D35 3.12588 0.00000 -0.00013 0.00021 0.00008 3.12596 D36 -0.00982 0.00000 -0.00006 0.00013 0.00007 -0.00975 D37 0.41747 -0.00002 -0.00261 0.00020 -0.00240 0.41506 D38 2.39995 0.00000 -0.00281 0.00053 -0.00227 2.39768 D39 2.59596 -0.00003 -0.00255 -0.00035 -0.00290 2.59307 D40 -1.70474 -0.00001 -0.00275 -0.00002 -0.00276 -1.70750 D41 -1.72111 -0.00001 -0.00267 0.00015 -0.00254 -1.72364 D42 0.26137 0.00001 -0.00287 0.00048 -0.00240 0.25897 D43 -1.10453 0.00001 -0.00016 0.00138 0.00119 -1.10334 D44 1.05393 -0.00001 -0.00015 0.00119 0.00104 1.05497 D45 3.07621 -0.00001 -0.00007 0.00103 0.00095 3.07716 D46 0.46571 -0.00002 0.00157 -0.00115 0.00044 0.46615 D47 -1.43274 -0.00006 0.00140 -0.00175 -0.00037 -1.43311 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008149 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-2.861522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005477 -1.117562 0.175291 2 6 0 1.692027 -1.586533 0.126710 3 6 0 0.622201 -0.685805 -0.012830 4 6 0 0.888572 0.695581 -0.081946 5 6 0 2.209731 1.158476 -0.029683 6 6 0 3.266956 0.254722 0.090553 7 1 0 -0.870093 -2.228729 0.246424 8 1 0 3.829777 -1.822142 0.278122 9 1 0 1.497730 -2.655585 0.189158 10 6 0 -0.767595 -1.192401 -0.125656 11 6 0 -0.259903 1.660907 -0.160474 12 1 0 2.413727 2.227488 -0.080844 13 1 0 4.292735 0.617152 0.123881 14 1 0 -0.745407 1.663767 -1.155303 15 8 0 -1.221442 1.322292 0.846242 16 16 0 -2.000198 -0.163788 0.776294 17 8 0 -3.122705 -0.085226 -0.161743 18 1 0 0.020934 2.699734 0.106939 19 1 0 -1.065750 -1.245282 -1.196681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395509 0.000000 3 C 2.429364 1.405458 0.000000 4 C 2.799097 2.428399 1.408530 0.000000 5 C 2.419829 2.797776 2.433497 1.400880 0.000000 6 C 1.399541 2.423206 2.808916 2.425041 1.396049 7 H 4.032343 2.644089 2.162121 3.428165 4.586361 8 H 1.089256 2.156017 3.415327 3.888350 3.406373 9 H 2.153836 1.088358 2.165037 3.416853 3.886116 10 C 3.785795 2.503751 1.483544 2.511827 3.794773 11 C 4.300620 3.799786 2.511366 1.502337 2.523615 12 H 3.406631 3.887247 3.420741 2.161675 1.089504 13 H 2.160766 3.408800 3.897334 3.411282 2.157666 14 H 4.855451 4.260175 2.948912 2.181597 3.202371 15 O 4.926449 4.179389 2.858229 2.388819 3.545000 16 S 5.131049 4.009824 2.787865 3.133701 4.485697 17 O 6.223658 5.051611 3.795680 4.087343 5.477144 18 H 4.846021 4.600547 3.440601 2.192054 2.680480 19 H 4.298082 3.077848 2.136280 2.971356 4.227140 6 7 8 9 10 6 C 0.000000 7 H 4.827732 0.000000 8 H 2.159934 4.717530 0.000000 9 H 3.407311 2.406672 2.478101 0.000000 10 C 4.291680 1.105859 4.657836 2.715090 0.000000 11 C 3.805142 3.958177 5.389757 4.673716 2.898332 12 H 2.156196 5.545128 4.305062 4.975576 4.671023 13 H 1.088434 5.896511 2.487624 4.304314 5.379934 14 H 4.431323 4.139071 5.927780 5.049360 3.036175 15 O 4.675092 3.618421 5.977042 4.863040 2.733906 16 S 5.328067 2.412857 6.081687 4.334660 1.841431 17 O 6.403670 3.136154 7.179649 5.298895 2.602630 18 H 4.063866 5.010302 5.914723 5.555819 3.978013 19 H 4.762281 1.757271 5.145288 3.237426 1.113008 11 12 13 14 15 11 C 0.000000 12 H 2.734164 0.000000 13 H 4.679402 2.483097 0.000000 14 H 1.106981 3.384135 5.302320 0.000000 15 O 1.432723 3.859187 5.605817 2.085521 0.000000 16 S 2.689921 5.092702 6.374678 2.940327 1.679222 17 O 3.353300 6.000606 7.454105 3.114111 2.571370 18 H 1.108846 2.446168 4.752444 1.803819 1.996851 19 H 3.188894 5.041029 5.824595 2.926926 3.284845 16 17 18 19 16 S 0.000000 17 O 1.464960 0.000000 18 H 3.568300 4.208403 0.000000 19 H 2.436278 2.578350 4.294584 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 -2.998058 -0.931133 -0.162268 2 6 0 -1.725004 -1.489780 -0.041066 3 6 0 -0.605341 -0.665223 0.163316 4 6 0 -0.779335 0.731225 0.223446 5 6 0 -2.060276 1.284346 0.098101 6 6 0 -3.168700 0.455887 -0.086304 7 1 0 0.789377 -2.307425 -0.017526 8 1 0 -3.861754 -1.577001 -0.315115 9 1 0 -1.601637 -2.569665 -0.097221 10 6 0 0.737486 -1.266721 0.352835 11 6 0 0.426602 1.614828 0.371692 12 1 0 -2.192660 2.364868 0.142435 13 1 0 -4.163460 0.888358 -0.176372 14 1 0 0.853489 1.583516 1.392571 15 8 0 1.418469 1.211195 -0.580136 16 16 0 2.087620 -0.325191 -0.472712 17 8 0 3.157416 -0.324968 0.528110 18 1 0 0.233815 2.670744 0.093455 19 1 0 0.969577 -1.340740 1.438856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253806 0.6885613 0.5672932 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 341.0983968140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000032 0.000031 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) = -0.789677494565E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000034140 0.000014895 0.000002302 2 6 -0.000019009 -0.000012217 -0.000004828 3 6 0.000008706 0.000029703 0.000009937 4 6 -0.000012176 0.000026536 0.000011377 5 6 -0.000037026 0.000011844 0.000001608 6 6 0.000017785 -0.000022560 -0.000003142 7 1 -0.000001169 -0.000009344 0.000024816 8 1 0.000003140 -0.000003908 -0.000002027 9 1 0.000003372 -0.000008801 -0.000000824 10 6 -0.000057573 0.000016546 -0.000065380 11 6 0.000053964 0.000005705 0.000012864 12 1 0.000000924 -0.000001992 -0.000000817 13 1 0.000000725 0.000004176 0.000004245 14 1 -0.000009014 -0.000007749 -0.000023791 15 8 -0.000005219 -0.000035018 0.000008663 16 16 0.000007115 0.000023408 0.000023262 17 8 0.000012550 -0.000009701 -0.000007124 18 1 -0.000011465 -0.000029819 -0.000010364 19 1 0.000010230 0.000008298 0.000019222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065380 RMS 0.000020219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045383 RMS 0.000011274 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 15 16 17 18 19 20 DE= -2.96D-07 DEPred=-2.86D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.04D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00567 0.01061 0.01638 0.01719 Eigenvalues --- 0.02008 0.02028 0.02113 0.02133 0.02154 Eigenvalues --- 0.02211 0.03893 0.04337 0.05794 0.06181 Eigenvalues --- 0.06831 0.09256 0.10626 0.11482 0.11693 Eigenvalues --- 0.11994 0.15708 0.15996 0.16006 0.16033 Eigenvalues --- 0.17592 0.19015 0.21668 0.22001 0.22698 Eigenvalues --- 0.24655 0.25395 0.26005 0.30718 0.32576 Eigenvalues --- 0.32894 0.33269 0.33781 0.34363 0.34895 Eigenvalues --- 0.34933 0.34989 0.35107 0.39144 0.41966 Eigenvalues --- 0.42247 0.44129 0.45893 0.46903 0.51919 Eigenvalues --- 0.98773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.63397726D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84065 0.26282 -0.11042 -0.01106 0.01802 Iteration 1 RMS(Cart)= 0.00045463 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00003 0.00001 0.00006 0.00008 2.63720 R2 2.64475 0.00000 -0.00002 0.00000 -0.00002 2.64473 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65593 0.00002 -0.00001 0.00004 0.00003 2.65596 R5 2.05670 0.00001 0.00000 0.00002 0.00002 2.05672 R6 2.66174 -0.00001 -0.00003 0.00004 0.00001 2.66175 R7 2.80349 0.00003 -0.00002 0.00009 0.00007 2.80356 R8 2.64728 -0.00001 0.00000 -0.00009 -0.00009 2.64719 R9 2.83900 -0.00005 0.00001 -0.00014 -0.00013 2.83887 R10 2.63815 0.00003 0.00002 0.00004 0.00006 2.63821 R11 2.05886 0.00000 0.00001 -0.00002 -0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R13 2.08977 0.00002 -0.00003 0.00007 0.00004 2.08982 R14 3.47980 -0.00002 0.00010 0.00001 0.00011 3.47991 R15 2.10328 -0.00002 0.00002 -0.00011 -0.00009 2.10319 R16 2.09189 0.00003 -0.00002 0.00010 0.00008 2.09197 R17 2.70745 0.00001 0.00003 0.00006 0.00008 2.70754 R18 2.09542 -0.00003 -0.00001 -0.00012 -0.00012 2.09529 R19 3.17327 -0.00003 -0.00004 -0.00003 -0.00007 3.17320 R20 2.76837 -0.00001 0.00003 -0.00002 0.00002 2.76839 A1 2.09815 -0.00001 0.00001 -0.00001 0.00000 2.09815 A2 2.09228 0.00000 -0.00001 -0.00001 -0.00002 2.09226 A3 2.09275 0.00000 0.00000 0.00002 0.00002 2.09277 A4 2.09962 0.00000 0.00001 -0.00002 -0.00001 2.09961 A5 2.08993 0.00000 -0.00001 -0.00003 -0.00003 2.08989 A6 2.09361 0.00001 0.00000 0.00005 0.00004 2.09365 A7 2.08225 0.00000 -0.00002 -0.00001 -0.00003 2.08222 A8 2.09647 0.00001 0.00005 0.00007 0.00011 2.09658 A9 2.10404 0.00000 -0.00003 -0.00005 -0.00007 2.10397 A10 2.09507 0.00001 0.00004 0.00003 0.00007 2.09514 A11 2.08078 -0.00001 -0.00015 -0.00008 -0.00023 2.08055 A12 2.10666 0.00000 0.00012 0.00005 0.00016 2.10683 A13 2.09845 0.00001 -0.00002 0.00000 -0.00002 2.09842 A14 2.09329 0.00000 0.00003 0.00000 0.00003 2.09333 A15 2.09144 0.00000 -0.00001 0.00000 -0.00001 2.09143 A16 2.09265 0.00000 -0.00001 0.00002 0.00000 2.09265 A17 2.09523 0.00000 0.00001 0.00002 0.00004 2.09526 A18 2.09530 0.00000 0.00000 -0.00004 -0.00004 2.09526 A19 1.96194 0.00000 0.00000 -0.00004 -0.00004 1.96190 A20 1.98130 0.00000 -0.00002 -0.00010 -0.00009 1.98121 A21 1.91810 0.00000 0.00005 0.00004 0.00008 1.91817 A22 1.87196 -0.00001 -0.00002 -0.00009 -0.00012 1.87184 A23 1.82804 0.00001 0.00002 0.00018 0.00021 1.82825 A24 1.89501 0.00001 -0.00004 0.00003 -0.00001 1.89500 A25 1.96483 0.00000 0.00005 -0.00009 -0.00004 1.96479 A26 1.90123 0.00001 -0.00016 -0.00001 -0.00017 1.90106 A27 1.97769 0.00000 0.00005 0.00007 0.00012 1.97781 A28 1.91531 0.00000 0.00001 -0.00002 -0.00001 1.91530 A29 1.90222 0.00000 0.00004 0.00002 0.00005 1.90227 A30 1.79460 0.00000 0.00001 0.00004 0.00005 1.79465 A31 2.08419 0.00001 -0.00017 0.00011 -0.00004 2.08414 A32 1.77657 -0.00001 -0.00015 -0.00006 -0.00018 1.77638 A33 1.80207 -0.00003 -0.00001 -0.00010 -0.00011 1.80196 A34 1.91194 0.00001 -0.00005 0.00014 0.00009 1.91202 D1 0.00433 0.00000 0.00004 -0.00002 0.00002 0.00435 D2 3.13721 0.00000 -0.00003 0.00008 0.00005 3.13726 D3 -3.13579 0.00000 0.00007 -0.00004 0.00003 -3.13576 D4 -0.00291 0.00000 0.00000 0.00006 0.00006 -0.00285 D5 0.01106 0.00000 -0.00001 -0.00012 -0.00014 0.01092 D6 -3.13642 0.00000 -0.00003 -0.00013 -0.00016 -3.13658 D7 -3.13200 0.00000 -0.00004 -0.00011 -0.00015 -3.13215 D8 0.00370 0.00000 -0.00006 -0.00011 -0.00017 0.00353 D9 -0.01724 0.00000 -0.00001 0.00019 0.00018 -0.01706 D10 3.09333 0.00000 -0.00002 0.00019 0.00016 3.09349 D11 3.13309 0.00000 0.00005 0.00009 0.00015 3.13323 D12 -0.03953 0.00000 0.00005 0.00009 0.00013 -0.03940 D13 0.01491 0.00000 -0.00004 -0.00022 -0.00025 0.01465 D14 -3.08756 -0.00001 -0.00008 -0.00025 -0.00032 -3.08788 D15 -3.09552 0.00000 -0.00003 -0.00021 -0.00024 -3.09576 D16 0.08520 -0.00001 -0.00007 -0.00024 -0.00031 0.08489 D17 0.33673 0.00001 -0.00004 -0.00008 -0.00012 0.33661 D18 2.46545 -0.00001 -0.00008 -0.00030 -0.00039 2.46506 D19 -1.69184 0.00000 -0.00010 -0.00030 -0.00040 -1.69224 D20 -2.83628 0.00001 -0.00005 -0.00008 -0.00014 -2.83642 D21 -0.70756 -0.00001 -0.00009 -0.00031 -0.00040 -0.70796 D22 1.41834 0.00000 -0.00011 -0.00031 -0.00042 1.41792 D23 0.00031 0.00000 0.00007 0.00007 0.00014 0.00045 D24 -3.13900 0.00000 0.00003 0.00009 0.00012 -3.13888 D25 3.10219 0.00001 0.00010 0.00010 0.00020 3.10239 D26 -0.03712 0.00000 0.00006 0.00012 0.00018 -0.03694 D27 -1.28948 0.00000 0.00046 0.00041 0.00088 -1.28861 D28 0.83909 0.00001 0.00039 0.00032 0.00072 0.83981 D29 2.82502 0.00000 0.00034 0.00040 0.00074 2.82576 D30 1.89150 0.00000 0.00043 0.00038 0.00081 1.89231 D31 -2.26311 0.00000 0.00036 0.00029 0.00065 -2.26246 D32 -0.27718 0.00000 0.00030 0.00037 0.00067 -0.27651 D33 -0.01336 0.00000 -0.00004 0.00010 0.00006 -0.01330 D34 3.13412 0.00000 -0.00002 0.00010 0.00008 3.13420 D35 3.12596 0.00000 0.00000 0.00008 0.00008 3.12604 D36 -0.00975 0.00000 0.00002 0.00008 0.00010 -0.00964 D37 0.41506 0.00001 -0.00009 0.00065 0.00056 0.41562 D38 2.39768 0.00001 -0.00020 0.00075 0.00055 2.39823 D39 2.59307 0.00000 -0.00012 0.00047 0.00035 2.59342 D40 -1.70750 -0.00001 -0.00022 0.00056 0.00034 -1.70716 D41 -1.72364 0.00001 -0.00011 0.00065 0.00053 -1.72311 D42 0.25897 0.00000 -0.00022 0.00075 0.00052 0.25949 D43 -1.10334 -0.00001 -0.00064 0.00015 -0.00049 -1.10383 D44 1.05497 -0.00001 -0.00068 0.00002 -0.00066 1.05431 D45 3.07716 -0.00001 -0.00063 0.00005 -0.00058 3.07658 D46 0.46615 -0.00001 0.00042 -0.00062 -0.00020 0.46595 D47 -1.43311 0.00002 0.00051 -0.00053 -0.00002 -1.43313 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.935026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005531 -1.117559 0.175312 2 6 0 1.692050 -1.586537 0.126505 3 6 0 0.622232 -0.685762 -0.012968 4 6 0 0.888687 0.695620 -0.081997 5 6 0 2.209782 1.158525 -0.029418 6 6 0 3.267011 0.254734 0.090892 7 1 0 -0.870223 -2.228595 0.246057 8 1 0 3.829815 -1.822181 0.278060 9 1 0 1.497779 -2.655618 0.188756 10 6 0 -0.767663 -1.192183 -0.125839 11 6 0 -0.259888 1.660689 -0.160861 12 1 0 2.413794 2.227535 -0.080404 13 1 0 4.292764 0.617206 0.124541 14 1 0 -0.745651 1.662784 -1.155611 15 8 0 -1.221097 1.322292 0.846305 16 16 0 -1.999960 -0.163712 0.776810 17 8 0 -3.122860 -0.085292 -0.160784 18 1 0 0.020703 2.699688 0.105876 19 1 0 -1.066034 -1.244568 -1.196779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429406 1.405475 0.000000 4 C 2.799081 2.428396 1.408538 0.000000 5 C 2.419853 2.797806 2.433511 1.400834 0.000000 6 C 1.399530 2.423231 2.808946 2.425015 1.396083 7 H 4.032478 2.644197 2.162141 3.428180 4.586382 8 H 1.089263 2.156047 3.415368 3.888341 3.406414 9 H 2.153862 1.088370 2.165088 3.416884 3.886159 10 C 3.785929 2.503874 1.483581 2.511816 3.794773 11 C 4.300540 3.799621 2.511144 1.502266 2.523631 12 H 3.406640 3.887270 3.420752 2.161647 1.089497 13 H 2.160777 3.408842 3.897363 3.411239 2.157672 14 H 4.855207 4.259612 2.948289 2.181540 3.202682 15 O 4.926204 4.179213 2.858057 2.388650 3.544663 16 S 5.130942 4.009771 2.787862 3.133733 4.485559 17 O 6.223802 5.051696 3.795804 4.087608 5.477353 18 H 4.846173 4.600603 3.440528 2.192027 2.680588 19 H 4.298420 3.078157 2.136332 2.971196 4.227121 6 7 8 9 10 6 C 0.000000 7 H 4.827806 0.000000 8 H 2.159943 4.717686 0.000000 9 H 3.407331 2.406879 2.478101 0.000000 10 C 4.291752 1.105883 4.657987 2.715298 0.000000 11 C 3.805143 3.957857 5.389686 4.673557 2.897920 12 H 2.156216 5.545128 4.305092 4.975612 4.670997 13 H 1.088434 5.896592 2.487670 4.304351 5.380010 14 H 4.431460 4.137998 5.927503 5.048653 3.035086 15 O 4.674767 3.618316 5.976816 4.862965 2.733724 16 S 5.327905 2.412830 6.081575 4.334695 1.841489 17 O 6.403859 3.135864 7.179767 5.298968 2.602571 18 H 4.064055 5.010127 5.914920 5.555891 3.977671 19 H 4.762487 1.757393 5.145690 3.237886 1.112961 11 12 13 14 15 11 C 0.000000 12 H 2.734294 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.107022 3.384836 5.302608 0.000000 15 O 1.432766 3.858845 5.605422 2.085582 0.000000 16 S 2.689892 5.092554 6.374454 2.940005 1.679186 17 O 3.353365 6.000847 7.454287 3.113932 2.571424 18 H 1.108782 2.446327 4.752640 1.803834 1.996878 19 H 3.188027 5.040933 5.824844 2.925241 3.284358 16 17 18 19 16 S 0.000000 17 O 1.464969 0.000000 18 H 3.568233 4.208230 0.000000 19 H 2.436292 2.578321 4.293607 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 -2.998026 -0.931187 -0.162347 2 6 0 -1.724954 -1.489827 -0.040831 3 6 0 -0.605318 -0.665207 0.163562 4 6 0 -0.779413 0.731240 0.223591 5 6 0 -2.060271 1.284349 0.097847 6 6 0 -3.168674 0.455840 -0.086710 7 1 0 0.789588 -2.307311 -0.016948 8 1 0 -3.861694 -1.577110 -0.315172 9 1 0 -1.601609 -2.569736 -0.096784 10 6 0 0.737613 -1.266520 0.353225 11 6 0 0.426564 1.614596 0.372262 12 1 0 -2.192679 2.364869 0.141997 13 1 0 -4.163385 0.888339 -0.177165 14 1 0 0.853590 1.582507 1.393103 15 8 0 1.418215 1.211219 -0.579964 16 16 0 2.087517 -0.325090 -0.472942 17 8 0 3.157650 -0.325022 0.527533 18 1 0 0.234000 2.670663 0.094703 19 1 0 0.969884 -1.340058 1.439192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255139 0.6885594 0.5673083 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 341.1003972440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000009 -0.000011 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) = -0.789677986773E-01 A.U. after 11 cycles NFock= 10 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 0.000007853 0.000008955 0.000000049 2 6 -0.000022002 0.000005708 -0.000000913 3 6 0.000024527 -0.000016033 0.000003294 4 6 -0.000012783 -0.000004112 0.000002090 5 6 0.000000531 0.000002826 0.000002469 6 6 0.000003953 -0.000012581 -0.000001630 7 1 0.000001818 -0.000002259 0.000006355 8 1 -0.000000938 -0.000000243 -0.000000799 9 1 0.000001438 0.000001362 -0.000001575 10 6 -0.000029295 0.000010208 -0.000017576 11 6 0.000005932 0.000011857 0.000006705 12 1 0.000001564 0.000000941 -0.000000914 13 1 0.000001083 0.000001494 0.000001440 14 1 -0.000002428 0.000001478 -0.000008729 15 8 -0.000012598 -0.000009397 0.000005587 16 16 0.000015744 0.000010506 -0.000003461 17 8 0.000013078 -0.000004863 0.000003467 18 1 -0.000006061 -0.000005833 -0.000004210 19 1 0.000008585 -0.000000016 0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029295 RMS 0.000009017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016726 RMS 0.000004671 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 15 16 17 18 19 20 21 DE= -4.92D-08 DEPred=-4.94D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.75D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00101 0.00610 0.00975 0.01637 0.01740 Eigenvalues --- 0.02005 0.02029 0.02110 0.02133 0.02151 Eigenvalues --- 0.02214 0.03852 0.04264 0.05699 0.06237 Eigenvalues --- 0.06818 0.09436 0.10314 0.11403 0.11665 Eigenvalues --- 0.12089 0.15612 0.15997 0.16003 0.16034 Eigenvalues --- 0.17790 0.19088 0.21995 0.22510 0.22687 Eigenvalues --- 0.24642 0.24708 0.26235 0.29423 0.32695 Eigenvalues --- 0.32860 0.33420 0.34148 0.34417 0.34899 Eigenvalues --- 0.34960 0.35092 0.35134 0.39150 0.42003 Eigenvalues --- 0.44082 0.44467 0.46398 0.47147 0.51987 Eigenvalues --- 0.99153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.14787932D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05735 -0.07460 0.02137 -0.01057 0.00645 Iteration 1 RMS(Cart)= 0.00010904 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 0.00001 0.00001 0.00002 2.63722 R2 2.64473 -0.00001 0.00000 -0.00002 -0.00002 2.64471 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65596 -0.00002 0.00000 -0.00004 -0.00004 2.65592 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66175 0.00000 0.00000 0.00001 0.00001 2.66176 R7 2.80356 0.00000 0.00001 0.00000 0.00001 2.80357 R8 2.64719 0.00001 0.00000 0.00001 0.00001 2.64720 R9 2.83887 0.00001 -0.00001 0.00002 0.00002 2.83889 R10 2.63821 0.00001 0.00001 0.00001 0.00002 2.63824 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 2.08982 0.00000 0.00000 0.00002 0.00002 2.08984 R14 3.47991 -0.00001 0.00000 -0.00003 -0.00003 3.47988 R15 2.10319 -0.00001 -0.00001 -0.00004 -0.00004 2.10315 R16 2.09197 0.00001 0.00001 0.00003 0.00004 2.09201 R17 2.70754 0.00000 0.00003 0.00000 0.00003 2.70756 R18 2.09529 -0.00001 -0.00002 -0.00002 -0.00004 2.09525 R19 3.17320 -0.00001 -0.00005 -0.00001 -0.00007 3.17313 R20 2.76839 -0.00001 0.00001 -0.00001 0.00000 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09226 0.00000 0.00000 -0.00001 -0.00001 2.09225 A3 2.09277 0.00000 0.00000 0.00001 0.00001 2.09279 A4 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A5 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08988 A6 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A7 2.08222 0.00001 0.00000 0.00002 0.00002 2.08224 A8 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A9 2.10397 -0.00001 0.00000 -0.00004 -0.00004 2.10393 A10 2.09514 -0.00001 0.00000 -0.00002 -0.00002 2.09512 A11 2.08055 0.00000 -0.00002 0.00001 -0.00001 2.08055 A12 2.10683 0.00000 0.00001 0.00001 0.00003 2.10685 A13 2.09842 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09333 0.00000 0.00001 0.00001 0.00001 2.09334 A15 2.09143 0.00000 0.00000 -0.00001 -0.00001 2.09142 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09526 0.00000 0.00001 0.00001 0.00001 2.09527 A18 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09524 A19 1.96190 0.00000 -0.00002 -0.00003 -0.00005 1.96185 A20 1.98121 0.00000 0.00000 -0.00005 -0.00004 1.98117 A21 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A22 1.87184 0.00000 0.00000 -0.00002 -0.00002 1.87182 A23 1.82825 0.00000 0.00001 0.00004 0.00006 1.82830 A24 1.89500 0.00001 0.00001 0.00006 0.00007 1.89507 A25 1.96479 0.00000 0.00001 -0.00002 -0.00002 1.96477 A26 1.90106 0.00000 -0.00004 0.00002 -0.00002 1.90104 A27 1.97781 0.00001 0.00002 0.00004 0.00007 1.97788 A28 1.91530 0.00000 0.00000 -0.00001 -0.00002 1.91528 A29 1.90227 0.00000 0.00001 -0.00002 -0.00001 1.90226 A30 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A31 2.08414 -0.00001 -0.00003 0.00003 0.00001 2.08415 A32 1.77638 0.00001 -0.00001 0.00004 0.00003 1.77642 A33 1.80196 -0.00001 -0.00002 -0.00003 -0.00005 1.80191 A34 1.91202 0.00000 0.00001 0.00002 0.00003 1.91205 D1 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D2 3.13726 0.00000 0.00000 -0.00002 -0.00002 3.13724 D3 -3.13576 0.00000 0.00001 0.00002 0.00002 -3.13574 D4 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D5 0.01092 0.00000 0.00000 -0.00002 -0.00003 0.01090 D6 -3.13658 0.00000 0.00000 -0.00004 -0.00005 -3.13663 D7 -3.13215 0.00000 -0.00001 -0.00003 -0.00004 -3.13219 D8 0.00353 0.00000 -0.00001 -0.00005 -0.00006 0.00347 D9 -0.01706 0.00000 0.00000 0.00003 0.00003 -0.01704 D10 3.09349 0.00000 -0.00001 0.00003 0.00002 3.09352 D11 3.13323 0.00000 0.00001 0.00005 0.00006 3.13329 D12 -0.03940 0.00000 0.00000 0.00006 0.00006 -0.03934 D13 0.01465 0.00000 -0.00001 -0.00004 -0.00005 0.01460 D14 -3.08788 0.00000 -0.00002 -0.00007 -0.00009 -3.08797 D15 -3.09576 0.00000 0.00000 -0.00005 -0.00005 -3.09581 D16 0.08489 0.00000 -0.00001 -0.00008 -0.00009 0.08480 D17 0.33661 0.00000 0.00005 -0.00004 0.00000 0.33661 D18 2.46506 0.00000 0.00003 -0.00012 -0.00009 2.46497 D19 -1.69224 0.00000 0.00004 -0.00008 -0.00004 -1.69228 D20 -2.83642 0.00000 0.00004 -0.00004 0.00000 -2.83642 D21 -0.70796 0.00000 0.00002 -0.00011 -0.00010 -0.70806 D22 1.41792 0.00000 0.00003 -0.00007 -0.00004 1.41788 D23 0.00045 0.00000 0.00001 0.00003 0.00004 0.00049 D24 -3.13888 0.00000 -0.00001 0.00001 0.00000 -3.13888 D25 3.10239 0.00000 0.00002 0.00006 0.00008 3.10247 D26 -0.03694 0.00000 0.00000 0.00004 0.00004 -0.03691 D27 -1.28861 0.00000 0.00008 0.00009 0.00016 -1.28844 D28 0.83981 0.00000 0.00005 0.00007 0.00012 0.83993 D29 2.82576 0.00000 0.00004 0.00010 0.00014 2.82590 D30 1.89231 0.00000 0.00006 0.00006 0.00013 1.89244 D31 -2.26246 0.00000 0.00004 0.00004 0.00008 -2.26238 D32 -0.27651 0.00000 0.00003 0.00008 0.00010 -0.27641 D33 -0.01330 0.00000 0.00000 0.00000 0.00000 -0.01330 D34 3.13420 0.00000 0.00000 0.00002 0.00002 3.13423 D35 3.12604 0.00000 0.00001 0.00003 0.00004 3.12607 D36 -0.00964 0.00000 0.00001 0.00004 0.00006 -0.00958 D37 0.41562 0.00000 -0.00008 0.00031 0.00023 0.41585 D38 2.39823 0.00000 -0.00008 0.00033 0.00025 2.39848 D39 2.59342 0.00000 -0.00010 0.00023 0.00012 2.59354 D40 -1.70716 0.00000 -0.00010 0.00025 0.00015 -1.70701 D41 -1.72311 0.00000 -0.00008 0.00030 0.00021 -1.72290 D42 0.25949 0.00000 -0.00009 0.00032 0.00023 0.25973 D43 -1.10383 0.00000 -0.00014 0.00021 0.00007 -1.10376 D44 1.05431 0.00000 -0.00016 0.00019 0.00003 1.05434 D45 3.07658 0.00000 -0.00015 0.00015 0.00000 3.07658 D46 0.46595 0.00000 0.00013 -0.00035 -0.00021 0.46574 D47 -1.43313 0.00001 0.00016 -0.00034 -0.00018 -1.43330 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-5.374853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -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) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2988 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7421 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3023 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1251 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5484 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0425 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7123 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2309 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8302 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9001 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0497 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0494 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4084 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5151 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9032 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2484 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.751 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5755 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5742 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.923 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.32 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7384 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9923 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8257 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4126 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7793 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2448 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7517 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1634 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.626 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7129 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4591 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9775 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.244 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5211 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2573 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8396 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3743 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8636 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2861 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2377 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9584 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5147 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5632 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2408 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.026 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7539 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1168 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8317 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1174 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9039 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4215 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6293 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8428 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7622 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5766 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1087 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5525 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8136 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4085 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.592 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.8131 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.727 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8679 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2447 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.4075 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.275 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6969 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.1121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005531 -1.117559 0.175312 2 6 0 1.692050 -1.586537 0.126505 3 6 0 0.622232 -0.685762 -0.012968 4 6 0 0.888687 0.695620 -0.081997 5 6 0 2.209782 1.158525 -0.029418 6 6 0 3.267011 0.254734 0.090892 7 1 0 -0.870223 -2.228595 0.246057 8 1 0 3.829815 -1.822181 0.278060 9 1 0 1.497779 -2.655618 0.188756 10 6 0 -0.767663 -1.192183 -0.125839 11 6 0 -0.259888 1.660689 -0.160861 12 1 0 2.413794 2.227535 -0.080404 13 1 0 4.292764 0.617206 0.124541 14 1 0 -0.745651 1.662784 -1.155611 15 8 0 -1.221097 1.322292 0.846305 16 16 0 -1.999960 -0.163712 0.776810 17 8 0 -3.122860 -0.085292 -0.160784 18 1 0 0.020703 2.699688 0.105876 19 1 0 -1.066034 -1.244568 -1.196779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429406 1.405475 0.000000 4 C 2.799081 2.428396 1.408538 0.000000 5 C 2.419853 2.797806 2.433511 1.400834 0.000000 6 C 1.399530 2.423231 2.808946 2.425015 1.396083 7 H 4.032478 2.644197 2.162141 3.428180 4.586382 8 H 1.089263 2.156047 3.415368 3.888341 3.406414 9 H 2.153862 1.088370 2.165088 3.416884 3.886159 10 C 3.785929 2.503874 1.483581 2.511816 3.794773 11 C 4.300540 3.799621 2.511144 1.502266 2.523631 12 H 3.406640 3.887270 3.420752 2.161647 1.089497 13 H 2.160777 3.408842 3.897363 3.411239 2.157672 14 H 4.855207 4.259612 2.948289 2.181540 3.202682 15 O 4.926204 4.179213 2.858057 2.388650 3.544663 16 S 5.130942 4.009771 2.787862 3.133733 4.485559 17 O 6.223802 5.051696 3.795804 4.087608 5.477353 18 H 4.846173 4.600603 3.440528 2.192027 2.680588 19 H 4.298420 3.078157 2.136332 2.971196 4.227121 6 7 8 9 10 6 C 0.000000 7 H 4.827806 0.000000 8 H 2.159943 4.717686 0.000000 9 H 3.407331 2.406879 2.478101 0.000000 10 C 4.291752 1.105883 4.657987 2.715298 0.000000 11 C 3.805143 3.957857 5.389686 4.673557 2.897920 12 H 2.156216 5.545128 4.305092 4.975612 4.670997 13 H 1.088434 5.896592 2.487670 4.304351 5.380010 14 H 4.431460 4.137998 5.927503 5.048653 3.035086 15 O 4.674767 3.618316 5.976816 4.862965 2.733724 16 S 5.327905 2.412830 6.081575 4.334695 1.841489 17 O 6.403859 3.135864 7.179767 5.298968 2.602571 18 H 4.064055 5.010127 5.914920 5.555891 3.977671 19 H 4.762487 1.757393 5.145690 3.237886 1.112961 11 12 13 14 15 11 C 0.000000 12 H 2.734294 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.107022 3.384836 5.302608 0.000000 15 O 1.432766 3.858845 5.605422 2.085582 0.000000 16 S 2.689892 5.092554 6.374454 2.940005 1.679186 17 O 3.353365 6.000847 7.454287 3.113932 2.571424 18 H 1.108782 2.446327 4.752640 1.803834 1.996878 19 H 3.188027 5.040933 5.824844 2.925241 3.284358 16 17 18 19 16 S 0.000000 17 O 1.464969 0.000000 18 H 3.568233 4.208230 0.000000 19 H 2.436292 2.578321 4.293607 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 -2.998026 -0.931187 -0.162347 2 6 0 -1.724954 -1.489827 -0.040831 3 6 0 -0.605318 -0.665207 0.163562 4 6 0 -0.779413 0.731240 0.223591 5 6 0 -2.060271 1.284349 0.097847 6 6 0 -3.168674 0.455840 -0.086710 7 1 0 0.789588 -2.307311 -0.016948 8 1 0 -3.861694 -1.577110 -0.315172 9 1 0 -1.601609 -2.569736 -0.096784 10 6 0 0.737613 -1.266520 0.353225 11 6 0 0.426564 1.614596 0.372262 12 1 0 -2.192679 2.364869 0.141997 13 1 0 -4.163385 0.888339 -0.177165 14 1 0 0.853590 1.582507 1.393103 15 8 0 1.418215 1.211219 -0.579964 16 16 0 2.087517 -0.325090 -0.472942 17 8 0 3.157650 -0.325022 0.527533 18 1 0 0.234000 2.670663 0.094703 19 1 0 0.969884 -1.340058 1.439192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255139 0.6885594 0.5673083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11125 -1.07099 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100455 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166726 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811368 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 0.846414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558801 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779680 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790847 Mulliken charges: 1 1 C -0.111170 2 C -0.207558 3 C 0.095712 4 C -0.100455 5 C -0.125096 6 C -0.166726 7 H 0.188632 8 H 0.145875 9 H 0.153586 10 C -0.611922 11 C -0.020727 12 H 0.148905 13 H 0.150857 14 H 0.138400 15 O -0.558801 16 S 1.220320 17 O -0.703572 18 H 0.154585 19 H 0.209153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053972 3 C 0.095712 4 C -0.100455 5 C 0.023810 6 C -0.015869 10 C -0.214136 11 C 0.272258 15 O -0.558801 16 S 1.220320 17 O -0.703572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9701 Y= -0.9230 Z= -0.8327 Tot= 4.1602 N-N= 3.411003972440D+02 E-N=-6.104185060623D+02 KE=-3.436846113662D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|28-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.0055314555,-1.1175586015,0.1753120555|C,1.69205 00798,-1.586536797,0.1265054941|C,0.6222321414,-0.6857618755,-0.012967 9503|C,0.8886869635,0.6956199729,-0.0819967864|C,2.2097815795,1.158524 6091,-0.0294180902|C,3.2670112928,0.2547335481,0.0908916696|H,-0.87022 31388,-2.2285954071,0.246057491|H,3.8298153192,-1.8221809953,0.2780603 303|H,1.497779314,-2.6556176097,0.1887562096|C,-0.7676634496,-1.192182 7941,-0.1258388699|C,-0.259888202,1.6606894423,-0.1608610794|H,2.41379 43377,2.2275352562,-0.0804037243|H,4.2927644917,0.6172061732,0.1245406 677|H,-0.7456512113,1.6627837914,-1.1556113054|O,-1.2210969225,1.32229 21149,0.8463047781|S,-1.9999600497,-0.1637117727,0.7768097726|O,-3.122 859686,-0.0852917859,-0.1607835777|H,0.0207027959,2.6996877223,0.10587 59114|H,-1.0660341111,-1.2445679916,-1.1967789963||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789678|RMSD=4.639e-009|RMSF=9.017e-006|Dipole=1 .5492843,-0.4714445,0.2374636|PG=C01 [X(C8H8O2S1)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 22:52:19 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0055314555,-1.1175586015,0.1753120555 C,0,1.6920500798,-1.586536797,0.1265054941 C,0,0.6222321414,-0.6857618755,-0.0129679503 C,0,0.8886869635,0.6956199729,-0.0819967864 C,0,2.2097815795,1.1585246091,-0.0294180902 C,0,3.2670112928,0.2547335481,0.0908916696 H,0,-0.8702231388,-2.2285954071,0.246057491 H,0,3.8298153192,-1.8221809953,0.2780603303 H,0,1.497779314,-2.6556176097,0.1887562096 C,0,-0.7676634496,-1.1921827941,-0.1258388699 C,0,-0.259888202,1.6606894423,-0.1608610794 H,0,2.4137943377,2.2275352562,-0.0804037243 H,0,4.2927644917,0.6172061732,0.1245406677 H,0,-0.7456512113,1.6627837914,-1.1556113054 O,0,-1.2210969225,1.3222921149,0.8463047781 S,0,-1.9999600497,-0.1637117727,0.7768097726 O,0,-3.122859686,-0.0852917859,-0.1607835777 H,0,0.0207027959,2.6996877223,0.1058759114 H,0,-1.0660341111,-1.2445679916,-1.1967789963 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 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) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9072 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2988 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7421 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9572 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3023 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1251 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5484 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0425 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2068 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7123 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2309 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9388 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8302 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9001 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0497 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0494 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4084 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5151 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9032 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2484 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.751 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5755 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5742 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.923 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.32 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7384 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9923 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8257 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4126 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7793 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2448 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5509 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2492 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7517 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1634 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.626 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7129 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4591 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2021 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9775 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.244 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5211 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2573 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8396 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9225 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3743 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8636 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2861 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2377 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9584 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5147 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5632 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2408 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.026 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8447 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7539 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1168 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8317 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1174 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9039 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4215 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6293 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8428 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7622 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5766 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1087 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5525 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.8136 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.4085 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.592 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.8131 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.727 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.8679 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2447 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.4075 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.275 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6969 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.1121 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 3.005531 -1.117559 0.175312 2 6 0 1.692050 -1.586537 0.126505 3 6 0 0.622232 -0.685762 -0.012968 4 6 0 0.888687 0.695620 -0.081997 5 6 0 2.209782 1.158525 -0.029418 6 6 0 3.267011 0.254734 0.090892 7 1 0 -0.870223 -2.228595 0.246057 8 1 0 3.829815 -1.822181 0.278060 9 1 0 1.497779 -2.655618 0.188756 10 6 0 -0.767663 -1.192183 -0.125839 11 6 0 -0.259888 1.660689 -0.160861 12 1 0 2.413794 2.227535 -0.080404 13 1 0 4.292764 0.617206 0.124541 14 1 0 -0.745651 1.662784 -1.155611 15 8 0 -1.221097 1.322292 0.846305 16 16 0 -1.999960 -0.163712 0.776810 17 8 0 -3.122860 -0.085292 -0.160784 18 1 0 0.020703 2.699688 0.105876 19 1 0 -1.066034 -1.244568 -1.196779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429406 1.405475 0.000000 4 C 2.799081 2.428396 1.408538 0.000000 5 C 2.419853 2.797806 2.433511 1.400834 0.000000 6 C 1.399530 2.423231 2.808946 2.425015 1.396083 7 H 4.032478 2.644197 2.162141 3.428180 4.586382 8 H 1.089263 2.156047 3.415368 3.888341 3.406414 9 H 2.153862 1.088370 2.165088 3.416884 3.886159 10 C 3.785929 2.503874 1.483581 2.511816 3.794773 11 C 4.300540 3.799621 2.511144 1.502266 2.523631 12 H 3.406640 3.887270 3.420752 2.161647 1.089497 13 H 2.160777 3.408842 3.897363 3.411239 2.157672 14 H 4.855207 4.259612 2.948289 2.181540 3.202682 15 O 4.926204 4.179213 2.858057 2.388650 3.544663 16 S 5.130942 4.009771 2.787862 3.133733 4.485559 17 O 6.223802 5.051696 3.795804 4.087608 5.477353 18 H 4.846173 4.600603 3.440528 2.192027 2.680588 19 H 4.298420 3.078157 2.136332 2.971196 4.227121 6 7 8 9 10 6 C 0.000000 7 H 4.827806 0.000000 8 H 2.159943 4.717686 0.000000 9 H 3.407331 2.406879 2.478101 0.000000 10 C 4.291752 1.105883 4.657987 2.715298 0.000000 11 C 3.805143 3.957857 5.389686 4.673557 2.897920 12 H 2.156216 5.545128 4.305092 4.975612 4.670997 13 H 1.088434 5.896592 2.487670 4.304351 5.380010 14 H 4.431460 4.137998 5.927503 5.048653 3.035086 15 O 4.674767 3.618316 5.976816 4.862965 2.733724 16 S 5.327905 2.412830 6.081575 4.334695 1.841489 17 O 6.403859 3.135864 7.179767 5.298968 2.602571 18 H 4.064055 5.010127 5.914920 5.555891 3.977671 19 H 4.762487 1.757393 5.145690 3.237886 1.112961 11 12 13 14 15 11 C 0.000000 12 H 2.734294 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.107022 3.384836 5.302608 0.000000 15 O 1.432766 3.858845 5.605422 2.085582 0.000000 16 S 2.689892 5.092554 6.374454 2.940005 1.679186 17 O 3.353365 6.000847 7.454287 3.113932 2.571424 18 H 1.108782 2.446327 4.752640 1.803834 1.996878 19 H 3.188027 5.040933 5.824844 2.925241 3.284358 16 17 18 19 16 S 0.000000 17 O 1.464969 0.000000 18 H 3.568233 4.208230 0.000000 19 H 2.436292 2.578321 4.293607 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 -2.998026 -0.931187 -0.162347 2 6 0 -1.724954 -1.489827 -0.040831 3 6 0 -0.605318 -0.665207 0.163562 4 6 0 -0.779413 0.731240 0.223591 5 6 0 -2.060271 1.284349 0.097847 6 6 0 -3.168674 0.455840 -0.086710 7 1 0 0.789588 -2.307311 -0.016948 8 1 0 -3.861694 -1.577110 -0.315172 9 1 0 -1.601609 -2.569736 -0.096784 10 6 0 0.737613 -1.266520 0.353225 11 6 0 0.426564 1.614596 0.372262 12 1 0 -2.192679 2.364869 0.141997 13 1 0 -4.163385 0.888339 -0.177165 14 1 0 0.853590 1.582507 1.393103 15 8 0 1.418215 1.211219 -0.579964 16 16 0 2.087517 -0.325090 -0.472942 17 8 0 3.157650 -0.325022 0.527533 18 1 0 0.234000 2.670663 0.094703 19 1 0 0.969884 -1.340058 1.439192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255139 0.6885594 0.5673083 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 341.1003972440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene reopt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.789677986743E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11125 -1.07099 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100455 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166726 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811368 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 0.846414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558801 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779680 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790847 Mulliken charges: 1 1 C -0.111170 2 C -0.207558 3 C 0.095712 4 C -0.100455 5 C -0.125096 6 C -0.166726 7 H 0.188632 8 H 0.145875 9 H 0.153586 10 C -0.611922 11 C -0.020727 12 H 0.148905 13 H 0.150857 14 H 0.138400 15 O -0.558801 16 S 1.220320 17 O -0.703572 18 H 0.154585 19 H 0.209153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053972 3 C 0.095712 4 C -0.100455 5 C 0.023810 6 C -0.015869 10 C -0.214137 11 C 0.272258 15 O -0.558801 16 S 1.220320 17 O -0.703572 APT charges: 1 1 C -0.104379 2 C -0.271590 3 C 0.210352 4 C -0.146040 5 C -0.105648 6 C -0.263750 7 H 0.214065 8 H 0.181975 9 H 0.180909 10 C -0.820986 11 C 0.101575 12 H 0.173436 13 H 0.194149 14 H 0.108385 15 O -0.760354 16 S 1.587630 17 O -0.817143 18 H 0.129592 19 H 0.207800 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077596 2 C -0.090681 3 C 0.210352 4 C -0.146040 5 C 0.067787 6 C -0.069601 10 C -0.399121 11 C 0.339552 15 O -0.760354 16 S 1.587630 17 O -0.817143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9701 Y= -0.9230 Z= -0.8327 Tot= 4.1602 N-N= 3.411003972440D+02 E-N=-6.104185060592D+02 KE=-3.436846113677D+01 Exact polarizability: 142.017 -3.482 102.853 8.204 -0.301 38.575 Approx polarizability: 106.388 -5.824 95.492 10.284 -0.277 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9160 -0.4170 -0.0520 1.1043 1.3141 1.5601 Low frequencies --- 46.1727 115.7035 147.1238 Diagonal vibrational polarizability: 36.8040302 35.3772519 54.1204036 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 -- 46.1727 115.7035 147.1238 Red. masses -- 5.4263 4.9243 3.6112 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5083 3.4738 5.3375 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 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6837 270.8013 296.5430 Red. masses -- 3.8988 4.8825 5.1634 Frc consts -- 0.1287 0.2110 0.2675 IR Inten -- 13.4614 3.1938 19.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 -0.03 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.29 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 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1118 351.4070 431.1341 Red. masses -- 3.8783 4.5259 3.4636 Frc consts -- 0.2659 0.3293 0.3793 IR Inten -- 7.5997 13.1035 39.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6626 468.6309 558.3121 Red. masses -- 3.0379 3.5956 4.0355 Frc consts -- 0.3555 0.4653 0.7411 IR Inten -- 9.9239 0.2472 5.8680 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 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4857 643.4170 692.1792 Red. masses -- 5.4963 7.7080 4.5217 Frc consts -- 1.0837 1.8801 1.2764 IR Inten -- 5.6360 72.2098 23.6812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8196 798.4082 831.0034 Red. masses -- 4.7999 1.2224 5.2356 Frc consts -- 1.5604 0.4591 2.1302 IR Inten -- 26.7298 49.9941 8.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 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 -- 862.7674 881.2950 902.3466 Red. masses -- 1.7938 2.9500 1.4701 Frc consts -- 0.7867 1.3499 0.7053 IR Inten -- 82.8225 5.0172 11.7161 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 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1326 971.6059 984.8571 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7939 6.7454 0.6983 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 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1777 1067.9843 1084.6832 Red. masses -- 1.8458 6.4768 2.4124 Frc consts -- 1.1949 4.3525 1.6723 IR Inten -- 79.0590 151.1489 78.6108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0128 1131.4219 1150.4888 Red. masses -- 2.5037 1.3016 1.4231 Frc consts -- 1.7980 0.9817 1.1098 IR Inten -- 7.1096 20.6229 8.4034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.34 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8549 1199.9521 1236.7659 Red. masses -- 1.4208 1.1320 1.2291 Frc consts -- 1.1203 0.9603 1.1077 IR Inten -- 9.0916 54.9071 25.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9320 1265.1734 1268.5977 Red. masses -- 1.2915 1.2149 1.1297 Frc consts -- 1.1813 1.1458 1.0712 IR Inten -- 29.8691 18.1441 26.2019 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 -0.18 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.39 -0.03 -0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8814 1294.1423 1354.1238 Red. masses -- 1.8490 1.5703 4.1434 Frc consts -- 1.7651 1.5496 4.4763 IR Inten -- 24.5162 39.6101 5.3453 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 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.00 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 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 -- 1490.1853 1532.3140 1638.7590 Red. masses -- 4.9350 5.0439 10.4079 Frc consts -- 6.4568 6.9778 16.4680 IR Inten -- 14.7482 38.8889 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9315 2652.9313 2655.3408 Red. masses -- 10.9553 1.0842 1.0856 Frc consts -- 17.5715 4.4960 4.5100 IR Inten -- 16.8013 68.2989 87.2003 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 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.22 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 0.12 0.01 0.30 0.28 0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2719.9554 2734.2812 2747.4235 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6265 4.7569 IR Inten -- 60.4793 89.7487 13.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0939 2757.7788 2766.7508 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7313 213.2188 135.9142 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 0.08 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 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.065502621.039233181.23527 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68856 0.56731 Zero-point vibrational energy 356047.8 (Joules/Mol) 85.09746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 166.47 211.68 340.53 389.62 (Kelvin) 426.66 490.78 505.60 620.30 641.21 674.25 803.29 832.31 925.73 995.89 1068.75 1148.73 1195.63 1241.33 1267.99 1298.27 1365.59 1397.92 1416.99 1508.09 1536.59 1560.62 1588.43 1627.86 1655.29 1664.45 1726.46 1779.43 1792.62 1820.30 1825.23 1831.39 1861.98 1948.28 2144.04 2204.66 2357.81 2373.88 3816.97 3820.44 3913.40 3934.02 3952.92 3959.64 3967.82 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= 0.100423 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= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.807 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 24.335 Vibration 1 0.595 1.979 4.975 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 0.674 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 0.643683D-46 -46.191328 -106.359463 Total V=0 0.153275D+17 16.185471 37.268425 Vib (Bot) 0.843279D-60 -60.074029 -138.325563 Vib (Bot) 1 0.447877D+01 0.651159 1.499349 Vib (Bot) 2 0.176794D+01 0.247469 0.569818 Vib (Bot) 3 0.137935D+01 0.139676 0.321615 Vib (Bot) 4 0.829695D+00 -0.081081 -0.186697 Vib (Bot) 5 0.713374D+00 -0.146683 -0.337750 Vib (Bot) 6 0.642555D+00 -0.192090 -0.442303 Vib (Bot) 7 0.543970D+00 -0.264425 -0.608862 Vib (Bot) 8 0.524551D+00 -0.280212 -0.645213 Vib (Bot) 9 0.403783D+00 -0.393852 -0.906878 Vib (Bot) 10 0.386143D+00 -0.413252 -0.951548 Vib (Bot) 11 0.360345D+00 -0.443282 -1.020694 Vib (Bot) 12 0.278837D+00 -0.554650 -1.277129 Vib (Bot) 13 0.263815D+00 -0.578701 -1.332507 Vib (V=0) 0.200803D+03 2.302771 5.302325 Vib (V=0) 1 0.500660D+01 0.699543 1.610756 Vib (V=0) 2 0.233729D+01 0.368712 0.848991 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146871D+01 0.166935 0.384383 Vib (V=0) 5 0.137115D+01 0.137085 0.315650 Vib (V=0) 6 0.131417D+01 0.118652 0.273207 Vib (V=0) 7 0.123885D+01 0.093020 0.214186 Vib (V=0) 8 0.122467D+01 0.088021 0.202675 Vib (V=0) 9 0.114268D+01 0.057926 0.133378 Vib (V=0) 10 0.113175D+01 0.053750 0.123764 Vib (V=0) 11 0.111632D+01 0.047788 0.110036 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891634D+06 5.950187 13.700811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007855 0.000008958 0.000000049 2 6 -0.000022006 0.000005709 -0.000000914 3 6 0.000024528 -0.000016037 0.000003294 4 6 -0.000012780 -0.000004109 0.000002090 5 6 0.000000527 0.000002826 0.000002469 6 6 0.000003954 -0.000012584 -0.000001629 7 1 0.000001818 -0.000002259 0.000006355 8 1 -0.000000938 -0.000000243 -0.000000799 9 1 0.000001438 0.000001362 -0.000001575 10 6 -0.000029294 0.000010209 -0.000017574 11 6 0.000005933 0.000011857 0.000006706 12 1 0.000001564 0.000000941 -0.000000914 13 1 0.000001083 0.000001494 0.000001440 14 1 -0.000002428 0.000001478 -0.000008729 15 8 -0.000012599 -0.000009399 0.000005586 16 16 0.000015743 0.000010506 -0.000003464 17 8 0.000013078 -0.000004862 0.000003468 18 1 -0.000006061 -0.000005833 -0.000004210 19 1 0.000008585 -0.000000016 0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029294 RMS 0.000009017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016728 RMS 0.000004671 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 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11838 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19369 0.21232 0.24580 0.25087 Eigenvalues --- 0.25230 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33879 0.38442 0.40296 Eigenvalues --- 0.48159 0.49198 0.52694 0.53112 0.53613 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 69.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013960 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 0.00000 0.00004 0.00004 2.63724 R2 2.64473 -0.00001 0.00000 -0.00004 -0.00004 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65596 -0.00002 0.00000 -0.00006 -0.00006 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66175 0.00000 0.00000 0.00003 0.00003 2.66178 R7 2.80356 0.00000 0.00000 0.00003 0.00003 2.80359 R8 2.64719 0.00001 0.00000 -0.00001 -0.00001 2.64719 R9 2.83887 0.00001 0.00000 0.00001 0.00001 2.83888 R10 2.63821 0.00001 0.00000 0.00003 0.00003 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.08982 0.00000 0.00000 0.00003 0.00003 2.08984 R14 3.47991 -0.00001 0.00000 -0.00006 -0.00006 3.47985 R15 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 R16 2.09197 0.00001 0.00000 0.00004 0.00004 2.09201 R17 2.70754 0.00000 0.00000 0.00002 0.00002 2.70755 R18 2.09529 -0.00001 0.00000 -0.00004 -0.00004 2.09525 R19 3.17320 -0.00001 0.00000 -0.00007 -0.00007 3.17314 R20 2.76839 -0.00001 0.00000 -0.00001 -0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A3 2.09277 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A6 2.09365 0.00000 0.00000 0.00003 0.00003 2.09368 A7 2.08222 0.00001 0.00000 0.00004 0.00004 2.08226 A8 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A9 2.10397 -0.00001 0.00000 -0.00006 -0.00006 2.10391 A10 2.09514 -0.00001 0.00000 -0.00003 -0.00003 2.09510 A11 2.08055 0.00000 0.00000 0.00002 0.00002 2.08057 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09333 0.00000 0.00000 0.00002 0.00002 2.09334 A15 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A18 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A19 1.96190 0.00000 0.00000 -0.00005 -0.00005 1.96184 A20 1.98121 0.00000 0.00000 -0.00004 -0.00004 1.98117 A21 1.91817 0.00000 0.00000 -0.00001 -0.00001 1.91816 A22 1.87184 0.00000 0.00000 -0.00004 -0.00004 1.87180 A23 1.82825 0.00000 0.00000 0.00005 0.00005 1.82830 A24 1.89500 0.00001 0.00000 0.00011 0.00011 1.89511 A25 1.96479 0.00000 0.00000 -0.00003 -0.00003 1.96476 A26 1.90106 0.00000 0.00000 -0.00001 -0.00001 1.90105 A27 1.97781 0.00001 0.00000 0.00007 0.00007 1.97787 A28 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A29 1.90227 0.00000 0.00000 -0.00004 -0.00004 1.90223 A30 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A31 2.08414 -0.00001 0.00000 -0.00001 -0.00001 2.08414 A32 1.77638 0.00001 0.00000 0.00007 0.00007 1.77646 A33 1.80196 -0.00001 0.00000 -0.00008 -0.00008 1.80188 A34 1.91202 0.00000 0.00000 0.00002 0.00002 1.91205 D1 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D2 3.13726 0.00000 0.00000 -0.00002 -0.00002 3.13724 D3 -3.13576 0.00000 0.00000 0.00002 0.00002 -3.13574 D4 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D5 0.01092 0.00000 0.00000 -0.00005 -0.00005 0.01087 D6 -3.13658 0.00000 0.00000 -0.00007 -0.00007 -3.13665 D7 -3.13215 0.00000 0.00000 -0.00006 -0.00006 -3.13221 D8 0.00353 0.00000 0.00000 -0.00008 -0.00008 0.00345 D9 -0.01706 0.00000 0.00000 0.00006 0.00006 -0.01700 D10 3.09349 0.00000 0.00000 0.00007 0.00007 3.09356 D11 3.13323 0.00000 0.00000 0.00009 0.00009 3.13333 D12 -0.03940 0.00000 0.00000 0.00010 0.00010 -0.03930 D13 0.01465 0.00000 0.00000 -0.00010 -0.00010 0.01456 D14 -3.08788 0.00000 0.00000 -0.00017 -0.00017 -3.08805 D15 -3.09576 0.00000 0.00000 -0.00011 -0.00011 -3.09587 D16 0.08489 0.00000 0.00000 -0.00018 -0.00018 0.08471 D17 0.33661 0.00000 0.00000 0.00008 0.00008 0.33669 D18 2.46506 0.00000 0.00000 -0.00004 -0.00004 2.46502 D19 -1.69224 0.00000 0.00000 0.00007 0.00007 -1.69218 D20 -2.83642 0.00000 0.00000 0.00010 0.00010 -2.83632 D21 -0.70796 0.00000 0.00000 -0.00003 -0.00003 -0.70799 D22 1.41792 0.00000 0.00000 0.00008 0.00008 1.41800 D23 0.00045 0.00000 0.00000 0.00006 0.00006 0.00051 D24 -3.13888 0.00000 0.00000 0.00002 0.00002 -3.13886 D25 3.10239 0.00000 0.00000 0.00013 0.00013 3.10252 D26 -0.03694 0.00000 0.00000 0.00010 0.00010 -0.03685 D27 -1.28861 0.00000 0.00000 0.00019 0.00019 -1.28842 D28 0.83981 0.00000 0.00000 0.00017 0.00017 0.83997 D29 2.82576 0.00000 0.00000 0.00021 0.00021 2.82597 D30 1.89231 0.00000 0.00000 0.00011 0.00011 1.89243 D31 -2.26246 0.00000 0.00000 0.00009 0.00009 -2.26237 D32 -0.27651 0.00000 0.00000 0.00014 0.00014 -0.27637 D33 -0.01330 0.00000 0.00000 0.00002 0.00002 -0.01328 D34 3.13420 0.00000 0.00000 0.00003 0.00003 3.13424 D35 3.12604 0.00000 0.00000 0.00005 0.00005 3.12609 D36 -0.00964 0.00000 0.00000 0.00007 0.00007 -0.00957 D37 0.41562 0.00000 0.00000 0.00025 0.00025 0.41587 D38 2.39823 0.00000 0.00000 0.00027 0.00027 2.39850 D39 2.59342 0.00000 0.00000 0.00013 0.00013 2.59355 D40 -1.70716 0.00000 0.00000 0.00015 0.00015 -1.70701 D41 -1.72311 0.00000 0.00000 0.00021 0.00021 -1.72290 D42 0.25949 0.00000 0.00000 0.00024 0.00024 0.25973 D43 -1.10383 0.00000 0.00000 0.00014 0.00014 -1.10369 D44 1.05431 0.00000 0.00000 0.00010 0.00010 1.05441 D45 3.07658 0.00000 0.00000 0.00006 0.00006 3.07664 D46 0.46595 0.00000 0.00000 -0.00028 -0.00028 0.46567 D47 -1.43313 0.00001 0.00000 -0.00023 -0.00023 -1.43336 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.652481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -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) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9072 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2988 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7421 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3023 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1251 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5484 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0425 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7123 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2309 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8302 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9001 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0497 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0494 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4084 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5151 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9032 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2484 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.751 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5755 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5742 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.923 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.32 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7384 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9923 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8257 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4126 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7793 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2448 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7517 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1634 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.626 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7129 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4591 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9775 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.244 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5211 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2573 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8396 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3743 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8636 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2861 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2377 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9584 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5147 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5632 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2408 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.026 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7539 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1168 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8317 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1174 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9039 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4215 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6293 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8428 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7622 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5766 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1087 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5525 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8136 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4085 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.592 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.8131 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.727 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8679 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2447 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.4075 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.275 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6969 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 22:52:24 2018.