Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_ product_min_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8797 -0.33835 0. C -3.17842 0.2996 0.35909 C -3.31068 1.66058 0.67899 C -2.14416 2.60533 0.78375 H -4.23397 -1.57391 0.10385 H -1.83792 -0.49724 -1.09757 C -4.32849 -0.51544 0.34162 C -4.5842 2.18787 0.9588 H -1.88276 2.78686 1.84911 C -5.71563 1.37508 0.93116 C -5.58481 0.01471 0.62657 H -4.68833 3.24498 1.20286 H -6.69612 1.79441 1.14826 H -6.46407 -0.62742 0.61233 O -0.9715 2.15738 0.10518 O -0.23148 0.47152 1.91233 S -0.39629 0.61475 0.46403 H -1.8016 -1.34486 0.46052 H -2.34678 3.57702 0.28502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 estimate D2E/DX2 ! ! R2 R(1,6) 1.1098 estimate D2E/DX2 ! ! R3 R(1,17) 1.8232 estimate D2E/DX2 ! ! R4 R(1,18) 1.1096 estimate D2E/DX2 ! ! R5 R(2,3) 1.4043 estimate D2E/DX2 ! ! R6 R(2,7) 1.4097 estimate D2E/DX2 ! ! R7 R(3,4) 1.5048 estimate D2E/DX2 ! ! R8 R(3,8) 1.4065 estimate D2E/DX2 ! ! R9 R(4,9) 1.1119 estimate D2E/DX2 ! ! R10 R(4,15) 1.427 estimate D2E/DX2 ! ! R11 R(4,19) 1.1108 estimate D2E/DX2 ! ! R12 R(5,7) 1.089 estimate D2E/DX2 ! ! R13 R(7,11) 1.3931 estimate D2E/DX2 ! ! R14 R(8,10) 1.3934 estimate D2E/DX2 ! ! R15 R(8,12) 1.0899 estimate D2E/DX2 ! ! R16 R(10,11) 1.4002 estimate D2E/DX2 ! ! R17 R(10,13) 1.0883 estimate D2E/DX2 ! ! R18 R(11,14) 1.0889 estimate D2E/DX2 ! ! R19 R(15,17) 1.685 estimate D2E/DX2 ! ! R20 R(16,17) 1.4647 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4066 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.0729 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.4565 estimate D2E/DX2 ! ! A4 A(6,1,17) 107.2124 estimate D2E/DX2 ! ! A5 A(6,1,18) 106.1373 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.1367 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.4785 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.407 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.098 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.457 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.5995 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.9177 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.5765 estimate D2E/DX2 ! ! A14 A(3,4,15) 114.0082 estimate D2E/DX2 ! ! A15 A(3,4,19) 112.119 estimate D2E/DX2 ! ! A16 A(9,4,15) 108.2814 estimate D2E/DX2 ! ! A17 A(9,4,19) 109.2845 estimate D2E/DX2 ! ! A18 A(15,4,19) 102.1809 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.5952 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.8764 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5283 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.8377 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.6484 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.5137 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.6819 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.1897 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.1281 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.9009 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.0756 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0235 estimate D2E/DX2 ! ! A31 A(4,15,17) 117.8169 estimate D2E/DX2 ! ! A32 A(1,17,15) 98.432 estimate D2E/DX2 ! ! A33 A(1,17,16) 106.9835 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -103.5485 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 74.9614 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 17.1952 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -164.2949 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 139.9689 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -41.5213 estimate D2E/DX2 ! ! D7 D(2,1,17,15) -38.6265 estimate D2E/DX2 ! ! D8 D(2,1,17,16) 75.1457 estimate D2E/DX2 ! ! D9 D(6,1,17,15) 83.3096 estimate D2E/DX2 ! ! D10 D(6,1,17,16) -162.9182 estimate D2E/DX2 ! ! D11 D(18,1,17,15) -162.6326 estimate D2E/DX2 ! ! D12 D(18,1,17,16) -48.8604 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -4.204 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 177.7041 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 177.31 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -0.7819 estimate D2E/DX2 ! ! D17 D(1,2,7,5) 1.9983 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -178.0996 estimate D2E/DX2 ! ! D19 D(3,2,7,5) -179.4241 estimate D2E/DX2 ! ! D20 D(3,2,7,11) 0.4779 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -101.8641 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 20.4118 estimate D2E/DX2 ! ! D23 D(2,3,4,19) 135.9023 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 76.2751 estimate D2E/DX2 ! ! D25 D(8,3,4,15) -161.4489 estimate D2E/DX2 ! ! D26 D(8,3,4,19) -45.9584 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 0.4202 estimate D2E/DX2 ! ! D28 D(2,3,8,12) -179.7309 estimate D2E/DX2 ! ! D29 D(4,3,8,10) -177.7944 estimate D2E/DX2 ! ! D30 D(4,3,8,12) 2.0545 estimate D2E/DX2 ! ! D31 D(3,4,15,17) -53.0919 estimate D2E/DX2 ! ! D32 D(9,4,15,17) 70.4354 estimate D2E/DX2 ! ! D33 D(19,4,15,17) -174.2786 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.2023 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.8128 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.8955 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.0893 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.2628 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.9283 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.5863 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.2227 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.5728 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.4423 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.6182 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.3667 estimate D2E/DX2 ! ! D46 D(4,15,17,1) 58.8998 estimate D2E/DX2 ! ! D47 D(4,15,17,16) -52.64 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879699 -0.338346 0.000000 2 6 0 -3.178416 0.299598 0.359087 3 6 0 -3.310684 1.660580 0.678990 4 6 0 -2.144157 2.605334 0.783748 5 1 0 -4.233967 -1.573906 0.103850 6 1 0 -1.837917 -0.497236 -1.097571 7 6 0 -4.328488 -0.515442 0.341623 8 6 0 -4.584200 2.187869 0.958797 9 1 0 -1.882756 2.786855 1.849108 10 6 0 -5.715629 1.375082 0.931163 11 6 0 -5.584811 0.014705 0.626570 12 1 0 -4.688327 3.244979 1.202858 13 1 0 -6.696123 1.794412 1.148256 14 1 0 -6.464072 -0.627420 0.612327 15 8 0 -0.971501 2.157381 0.105184 16 8 0 -0.231476 0.471518 1.912327 17 16 0 -0.396294 0.614753 0.464029 18 1 0 -1.801603 -1.344858 0.460523 19 1 0 -2.346783 3.577024 0.285019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490833 0.000000 3 C 2.550382 1.404316 0.000000 4 C 3.057687 2.562508 1.504766 0.000000 5 H 2.660822 2.165491 3.412497 4.721823 0.000000 6 H 1.109799 2.133948 3.159332 3.641303 2.888544 7 C 2.478838 1.409702 2.425863 3.834843 1.088952 8 C 3.823007 2.429290 1.406474 2.481679 3.873571 9 H 3.631266 3.175743 2.162556 1.111878 5.252652 10 C 4.303168 2.814496 2.434925 3.780299 3.402396 11 C 3.774267 2.437919 2.807723 4.309775 2.149814 12 H 4.709084 3.415706 2.163945 2.656614 4.963458 13 H 5.391205 3.902758 3.420427 4.637980 4.300995 14 H 4.634111 3.423307 3.896568 5.398310 2.475430 15 O 2.657920 2.895911 2.459236 1.426966 4.956429 16 O 2.651323 3.335651 3.523707 3.079807 4.845027 17 S 1.823242 2.801881 3.103809 2.668269 4.432572 18 H 1.109616 2.147123 3.370120 3.978170 2.469023 19 H 3.953419 3.382103 2.181072 1.110842 5.488749 6 7 8 9 10 6 H 0.000000 7 C 2.876553 0.000000 8 C 4.356663 2.784633 0.000000 9 H 4.412503 4.377132 2.906757 0.000000 10 C 4.760041 2.417809 1.393384 4.186483 0.000000 11 C 4.156195 1.393054 2.415417 4.783788 1.400184 12 H 5.236505 3.874529 1.089904 2.915261 2.150740 13 H 5.822161 3.404670 2.156600 4.964337 1.088272 14 H 4.933762 2.155583 3.402912 5.845969 2.161443 15 O 3.040442 4.297586 3.712301 2.065888 4.878625 16 O 3.546635 4.497411 4.775069 2.844558 5.644027 17 S 2.398623 4.093223 4.500894 2.974229 5.393667 18 H 1.774102 2.662183 4.524520 4.359565 4.789486 19 H 4.332447 4.547377 2.718412 1.812750 4.076171 11 12 13 14 15 11 C 0.000000 12 H 3.401538 0.000000 13 H 2.162066 2.477574 0.000000 14 H 1.088865 4.300869 2.491252 0.000000 15 O 5.113270 4.025240 5.830184 6.179049 0.000000 16 O 5.524495 5.297070 6.642704 6.460876 2.579833 17 S 5.225628 5.087780 6.445743 6.195395 1.685032 18 H 4.023512 5.472736 5.855281 4.719786 3.616768 19 H 4.826137 2.536831 4.779084 5.893772 1.984724 16 17 18 19 16 O 0.000000 17 S 1.464667 0.000000 18 H 2.805754 2.411427 0.000000 19 H 4.094731 3.551268 4.955093 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 0.718070 -1.355978 -0.457344 2 6 0 -0.570949 -0.656448 -0.189630 3 6 0 -0.683708 0.737388 -0.060748 4 6 0 0.495996 1.671141 -0.087638 5 1 0 -1.652852 -2.532295 -0.183517 6 1 0 0.755379 -1.665489 -1.522457 7 6 0 -1.732224 -1.449918 -0.094200 8 6 0 -1.949224 1.316033 0.143726 9 1 0 0.762087 1.994374 0.942405 10 6 0 -3.091847 0.523128 0.228770 11 6 0 -2.980498 -0.867974 0.114967 12 1 0 -2.038206 2.398071 0.239459 13 1 0 -4.065993 0.982099 0.386001 14 1 0 -3.868589 -1.493547 0.189668 15 8 0 1.660934 1.117408 -0.697991 16 8 0 2.381294 -0.312923 1.324575 17 16 0 2.215479 -0.368779 -0.129603 18 1 0 0.783182 -2.290241 0.137769 19 1 0 0.305805 2.567386 -0.715765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1940066 0.7240425 0.6021996 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 342.5281779159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779320575484E-01 A.U. after 22 cycles NFock= 21 Conv=0.52D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16402 -1.10447 -1.06674 -1.00354 -0.98136 Alpha occ. eigenvalues -- -0.92007 -0.86219 -0.81059 -0.78569 -0.70697 Alpha occ. eigenvalues -- -0.65033 -0.61707 -0.59162 -0.58714 -0.57182 Alpha occ. eigenvalues -- -0.54530 -0.53640 -0.52690 -0.51610 -0.48775 Alpha occ. eigenvalues -- -0.47520 -0.46777 -0.45154 -0.44647 -0.40955 Alpha occ. eigenvalues -- -0.39699 -0.35949 -0.34859 -0.32935 Alpha virt. eigenvalues -- 0.00324 0.00513 0.00998 0.02700 0.04883 Alpha virt. eigenvalues -- 0.08913 0.11145 0.12325 0.13670 0.16124 Alpha virt. eigenvalues -- 0.17005 0.17394 0.17761 0.17915 0.18449 Alpha virt. eigenvalues -- 0.19276 0.19981 0.20202 0.20667 0.20877 Alpha virt. eigenvalues -- 0.21027 0.21660 0.21965 0.22191 0.22565 Alpha virt. eigenvalues -- 0.22880 0.23388 0.26637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.608238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.895127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.093256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847704 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806382 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204241 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140827 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852349 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159399 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.117772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852306 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.850576 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854388 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.567556 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.695585 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784257 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804257 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.844413 Mulliken charges: 1 1 C -0.608238 2 C 0.104873 3 C -0.093256 4 C -0.021369 5 H 0.152296 6 H 0.193618 7 C -0.204241 8 C -0.140827 9 H 0.147651 10 C -0.159399 11 C -0.117772 12 H 0.147694 13 H 0.149424 14 H 0.145612 15 O -0.567556 16 O -0.695585 17 S 1.215743 18 H 0.195743 19 H 0.155587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.218876 2 C 0.104873 3 C -0.093256 4 C 0.281870 7 C -0.051945 8 C 0.006867 10 C -0.009975 11 C 0.027840 15 O -0.567556 16 O -0.695585 17 S 1.215743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8784 Y= -0.9632 Z= -2.5366 Tot= 3.3000 N-N= 3.425281779159D+02 E-N=-6.133751404771D+02 KE=-3.439503401836D+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 0.000014817 -0.000047283 0.000012767 2 6 -0.000002160 -0.000007046 -0.000055510 3 6 0.000036141 -0.000041774 0.000049582 4 6 0.000056113 -0.000034182 -0.000059802 5 1 -0.000004965 0.000031862 -0.000023482 6 1 0.000004858 -0.000007612 0.000007607 7 6 -0.000025472 0.000043459 -0.000183335 8 6 0.000078155 -0.000060443 0.000202941 9 1 0.000011262 -0.000003536 -0.000017020 10 6 0.000067475 -0.000068199 0.000135055 11 6 0.000006601 0.000083712 -0.000089297 12 1 0.000015397 -0.000032830 0.000024277 13 1 0.000020562 -0.000017221 0.000018309 14 1 0.000006893 0.000021648 -0.000015297 15 8 -0.000036330 -0.000095830 -0.000212832 16 8 -0.000224948 0.000301590 0.000028376 17 16 -0.000022119 -0.000062309 0.000176957 18 1 -0.000003523 0.000002686 0.000003380 19 1 0.000001242 -0.000006692 -0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301590 RMS 0.000082560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353965 RMS 0.000110536 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 --- 0.00700 0.01194 0.01420 0.01631 0.01992 Eigenvalues --- 0.02054 0.02065 0.02084 0.02126 0.02128 Eigenvalues --- 0.02150 0.04089 0.05584 0.06507 0.07120 Eigenvalues --- 0.07622 0.10346 0.11052 0.11970 0.12231 Eigenvalues --- 0.14952 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19830 0.21532 0.22000 0.22662 0.23931 Eigenvalues --- 0.24385 0.24709 0.31296 0.32402 0.32511 Eigenvalues --- 0.32598 0.32621 0.32641 0.34824 0.34934 Eigenvalues --- 0.34944 0.35013 0.36235 0.39869 0.40785 Eigenvalues --- 0.41128 0.44225 0.45106 0.45831 0.46552 Eigenvalues --- 0.89678 RFO step: Lambda=-4.12189166D-05 EMin= 7.00272491D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965404 RMS(Int)= 0.00005098 Iteration 2 RMS(Cart)= 0.00005659 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81727 -0.00011 0.00000 -0.00029 -0.00029 2.81698 R2 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 R3 3.44543 -0.00002 0.00000 -0.00039 -0.00039 3.44504 R4 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 R5 2.65377 -0.00006 0.00000 0.00009 0.00008 2.65385 R6 2.66395 -0.00004 0.00000 -0.00012 -0.00012 2.66383 R7 2.84359 -0.00009 0.00000 0.00005 0.00005 2.84365 R8 2.65785 -0.00011 0.00000 -0.00027 -0.00027 2.65758 R9 2.10114 -0.00001 0.00000 -0.00004 -0.00004 2.10110 R10 2.69658 -0.00014 0.00000 -0.00026 -0.00026 2.69632 R11 2.09919 0.00000 0.00000 -0.00002 -0.00002 2.09917 R12 2.05782 -0.00003 0.00000 -0.00008 -0.00008 2.05775 R13 2.63249 -0.00004 0.00000 -0.00006 -0.00006 2.63243 R14 2.63311 -0.00007 0.00000 -0.00012 -0.00012 2.63299 R15 2.05962 -0.00003 0.00000 -0.00008 -0.00008 2.05954 R16 2.64596 -0.00009 0.00000 -0.00016 -0.00015 2.64581 R17 2.05654 -0.00002 0.00000 -0.00006 -0.00006 2.05647 R18 2.05766 -0.00002 0.00000 -0.00005 -0.00005 2.05761 R19 3.18425 -0.00017 0.00000 -0.00081 -0.00081 3.18344 R20 2.76782 -0.00003 0.00000 -0.00003 -0.00003 2.76779 A1 1.90951 0.00024 0.00000 0.00114 0.00115 1.91065 A2 2.00840 -0.00024 0.00000 -0.00254 -0.00256 2.00584 A3 1.92783 -0.00010 0.00000 0.00003 0.00004 1.92787 A4 1.87121 -0.00001 0.00000 0.00088 0.00089 1.87209 A5 1.85245 -0.00003 0.00000 0.00043 0.00043 1.85287 A6 1.88734 0.00015 0.00000 0.00029 0.00030 1.88764 A7 2.15511 -0.00002 0.00000 -0.00060 -0.00062 2.15449 A8 2.04914 0.00003 0.00000 0.00051 0.00053 2.04967 A9 2.07865 0.00000 0.00000 0.00015 0.00015 2.07880 A10 2.15473 0.00010 0.00000 0.00037 0.00035 2.15508 A11 2.08741 0.00001 0.00000 -0.00002 -0.00002 2.08739 A12 2.04060 -0.00011 0.00000 -0.00033 -0.00031 2.04029 A13 1.92992 0.00003 0.00000 -0.00005 -0.00005 1.92988 A14 1.98982 0.00004 0.00000 -0.00046 -0.00049 1.98933 A15 1.95685 -0.00004 0.00000 0.00034 0.00035 1.95719 A16 1.88987 -0.00006 0.00000 -0.00086 -0.00085 1.88902 A17 1.90738 0.00000 0.00000 0.00013 0.00013 1.90751 A18 1.78339 0.00002 0.00000 0.00094 0.00095 1.78434 A19 2.08733 0.00001 0.00000 0.00007 0.00008 2.08740 A20 2.10969 -0.00002 0.00000 -0.00016 -0.00017 2.10952 A21 2.08616 0.00001 0.00000 0.00009 0.00009 2.08625 A22 2.10902 0.00000 0.00000 -0.00003 -0.00004 2.10898 A23 2.08826 -0.00001 0.00000 -0.00004 -0.00004 2.08822 A24 2.08591 0.00001 0.00000 0.00007 0.00008 2.08599 A25 2.08884 0.00001 0.00000 0.00010 0.00010 2.08894 A26 2.09771 0.00000 0.00000 -0.00002 -0.00002 2.09769 A27 2.09663 -0.00001 0.00000 -0.00008 -0.00008 2.09655 A28 2.09267 0.00000 0.00000 0.00007 0.00007 2.09273 A29 2.09571 0.00001 0.00000 0.00002 0.00002 2.09574 A30 2.09481 -0.00001 0.00000 -0.00009 -0.00009 2.09471 A31 2.05629 -0.00035 0.00000 -0.00434 -0.00436 2.05193 A32 1.71796 0.00021 0.00000 -0.00247 -0.00250 1.71546 A33 1.86721 0.00006 0.00000 -0.00022 -0.00022 1.86700 A34 1.91614 -0.00023 0.00000 -0.00361 -0.00361 1.91253 D1 -1.80726 -0.00013 0.00000 -0.00096 -0.00096 -1.80822 D2 1.30832 -0.00003 0.00000 0.00169 0.00169 1.31001 D3 0.30011 -0.00013 0.00000 -0.00070 -0.00070 0.29941 D4 -2.86749 -0.00003 0.00000 0.00195 0.00194 -2.86554 D5 2.44292 -0.00018 0.00000 -0.00217 -0.00218 2.44074 D6 -0.72468 -0.00008 0.00000 0.00047 0.00047 -0.72421 D7 -0.67416 -0.00021 0.00000 -0.01058 -0.01058 -0.68474 D8 1.31154 -0.00035 0.00000 -0.01556 -0.01556 1.29598 D9 1.45403 -0.00007 0.00000 -0.01013 -0.01013 1.44390 D10 -2.84346 -0.00021 0.00000 -0.01510 -0.01511 -2.85857 D11 -2.83847 -0.00003 0.00000 -0.00905 -0.00905 -2.84752 D12 -0.85277 -0.00017 0.00000 -0.01403 -0.01403 -0.86680 D13 -0.07337 0.00023 0.00000 0.01282 0.01282 -0.06055 D14 3.10152 0.00026 0.00000 0.01180 0.01180 3.11333 D15 3.09464 0.00013 0.00000 0.01013 0.01013 3.10477 D16 -0.01365 0.00017 0.00000 0.00911 0.00911 -0.00454 D17 0.03488 -0.00014 0.00000 -0.00569 -0.00569 0.02919 D18 -3.10842 -0.00019 0.00000 -0.00867 -0.00868 -3.11710 D19 -3.13154 -0.00004 0.00000 -0.00317 -0.00317 -3.13471 D20 0.00834 -0.00010 0.00000 -0.00616 -0.00616 0.00218 D21 -1.77786 -0.00001 0.00000 -0.00942 -0.00941 -1.78727 D22 0.35625 -0.00005 0.00000 -0.01092 -0.01092 0.34534 D23 2.37194 -0.00001 0.00000 -0.00979 -0.00979 2.36216 D24 1.33125 -0.00004 0.00000 -0.00842 -0.00841 1.32284 D25 -2.81782 -0.00008 0.00000 -0.00992 -0.00992 -2.82773 D26 -0.80212 -0.00004 0.00000 -0.00879 -0.00879 -0.81092 D27 0.00733 -0.00010 0.00000 -0.00478 -0.00478 0.00256 D28 -3.13690 -0.00008 0.00000 -0.00351 -0.00351 -3.14040 D29 -3.10310 -0.00007 0.00000 -0.00574 -0.00574 -3.10884 D30 0.03586 -0.00005 0.00000 -0.00447 -0.00447 0.03139 D31 -0.92663 -0.00006 0.00000 -0.00221 -0.00220 -0.92883 D32 1.22933 -0.00004 0.00000 -0.00324 -0.00324 1.22609 D33 -3.04174 -0.00005 0.00000 -0.00300 -0.00299 -3.04472 D34 0.00353 -0.00004 0.00000 -0.00130 -0.00130 0.00223 D35 -3.13833 0.00003 0.00000 0.00175 0.00175 -3.13657 D36 -3.13977 -0.00010 0.00000 -0.00428 -0.00428 3.13913 D37 0.00156 -0.00003 0.00000 -0.00123 -0.00123 0.00033 D38 0.00459 -0.00005 0.00000 -0.00272 -0.00272 0.00187 D39 -3.14034 0.00001 0.00000 0.00056 0.00056 -3.13978 D40 -3.13437 -0.00006 0.00000 -0.00399 -0.00399 -3.13836 D41 0.00389 -0.00001 0.00000 -0.00071 -0.00070 0.00318 D42 -0.01000 0.00012 0.00000 0.00575 0.00575 -0.00425 D43 3.13186 0.00004 0.00000 0.00270 0.00269 3.13455 D44 3.13493 0.00006 0.00000 0.00247 0.00247 3.13740 D45 -0.00640 -0.00001 0.00000 -0.00058 -0.00058 -0.00698 D46 1.02800 0.00025 0.00000 0.01208 0.01208 1.04007 D47 -0.91874 0.00015 0.00000 0.01451 0.01450 -0.90424 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.044788 0.001800 NO RMS Displacement 0.009658 0.001200 NO Predicted change in Energy=-2.060092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878660 -0.339923 0.000798 2 6 0 -3.178060 0.298938 0.355114 3 6 0 -3.309045 1.659415 0.677865 4 6 0 -2.142863 2.605438 0.775150 5 1 0 -4.235933 -1.571870 0.090281 6 1 0 -1.830938 -0.497386 -1.096726 7 6 0 -4.329113 -0.514495 0.333190 8 6 0 -4.580885 2.185429 0.966828 9 1 0 -1.879889 2.793361 1.838987 10 6 0 -5.712631 1.373167 0.939959 11 6 0 -5.584271 0.015298 0.623717 12 1 0 -4.683583 3.241369 1.216307 13 1 0 -6.691970 1.791627 1.163680 14 1 0 -6.464225 -0.625785 0.607579 15 8 0 -0.970903 2.152698 0.098854 16 8 0 -0.255177 0.484933 1.927276 17 16 0 -0.399068 0.613506 0.475392 18 1 0 -1.803344 -1.346860 0.460850 19 1 0 -2.346347 3.574026 0.270787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490680 0.000000 3 C 2.549858 1.404358 0.000000 4 C 3.056889 2.562811 1.504793 0.000000 5 H 2.661285 2.165446 3.412562 4.722275 0.000000 6 H 1.109789 2.134646 3.160027 3.637133 2.889204 7 C 2.479048 1.409637 2.425948 3.835231 1.088912 8 C 3.822648 2.429189 1.406331 2.481350 3.873580 9 H 3.632686 3.179508 2.162528 1.111855 5.259673 10 C 4.303026 2.814260 2.434719 3.780066 3.402327 11 C 3.774356 2.437714 2.807616 4.309877 2.149807 12 H 4.708578 3.415575 2.163759 2.655990 4.963426 13 H 5.391081 3.902494 3.420187 4.637630 4.300862 14 H 4.634362 3.423117 3.896440 5.398430 2.475472 15 O 2.654580 2.893724 2.458758 1.426829 4.953069 16 O 2.650925 3.324084 3.502363 3.063869 4.842665 17 S 1.823035 2.799324 3.098852 2.664295 4.432348 18 H 1.109614 2.147015 3.369261 3.979285 2.470919 19 H 3.951028 3.380097 2.181338 1.110834 5.484830 6 7 8 9 10 6 H 0.000000 7 C 2.878512 0.000000 8 C 4.360959 2.784685 0.000000 9 H 4.410196 4.382697 2.902693 0.000000 10 C 4.765983 2.417759 1.393320 4.185107 0.000000 11 C 4.160562 1.393021 2.415362 4.787167 1.400104 12 H 5.240801 3.874540 1.089861 2.906741 2.150695 13 H 5.829121 3.404556 2.156504 4.961415 1.088239 14 H 4.938470 2.155546 3.402786 5.850049 2.161291 15 O 3.031834 4.294928 3.713007 2.065132 4.878433 16 O 3.548600 4.487418 4.746146 2.824239 5.616722 17 S 2.399143 4.091193 4.494446 2.967152 5.387658 18 H 1.774376 2.662449 4.521925 4.364235 4.786503 19 H 4.325753 4.544365 2.721367 1.812809 4.077186 11 12 13 14 15 11 C 0.000000 12 H 3.401461 0.000000 13 H 2.161921 2.477528 0.000000 14 H 1.088838 4.300712 2.490983 0.000000 15 O 5.111470 4.027145 5.830509 6.177002 0.000000 16 O 5.506275 5.264428 6.612324 6.444189 2.576205 17 S 5.221703 5.080520 6.439124 6.191885 1.684604 18 H 4.022115 5.469765 5.851729 4.718611 3.615370 19 H 4.824236 2.543097 4.781072 5.891415 1.985341 16 17 18 19 16 O 0.000000 17 S 1.464651 0.000000 18 H 2.811172 2.411480 0.000000 19 H 4.081598 3.549428 4.954401 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 0.718209 -1.360198 -0.455756 2 6 0 -0.570146 -0.657554 -0.193916 3 6 0 -0.679118 0.736644 -0.065229 4 6 0 0.501867 1.668472 -0.102299 5 1 0 -1.657646 -2.530118 -0.193002 6 1 0 0.760475 -1.670841 -1.520343 7 6 0 -1.733740 -1.447784 -0.100847 8 6 0 -1.941845 1.317966 0.147727 9 1 0 0.770639 1.999650 0.924494 10 6 0 -3.086130 0.527897 0.235726 11 6 0 -2.979724 -0.862764 0.113118 12 1 0 -2.027459 2.399952 0.246594 13 1 0 -4.058240 0.988981 0.399025 14 1 0 -3.869562 -1.485830 0.187583 15 8 0 1.664804 1.106911 -0.708986 16 8 0 2.359565 -0.298850 1.335024 17 16 0 2.213712 -0.373029 -0.120458 18 1 0 0.779148 -2.293677 0.141024 19 1 0 0.312060 2.559788 -0.737501 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1911470 0.7259087 0.6043316 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 342.6788773357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001975 0.000643 0.000744 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779627327266E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.000111995 -0.000168369 -0.000193797 2 6 -0.000104821 0.000039809 -0.000082860 3 6 0.000043156 -0.000045248 0.000064507 4 6 -0.000111309 0.000101745 0.000120449 5 1 -0.000009490 0.000034498 -0.000091512 6 1 -0.000006517 -0.000009295 0.000042772 7 6 0.000038472 -0.000015102 0.000050142 8 6 0.000012266 0.000042210 0.000079560 9 1 -0.000024657 0.000073246 0.000083182 10 6 -0.000049579 0.000021728 -0.000154149 11 6 -0.000008198 -0.000023296 0.000135013 12 1 0.000007883 -0.000012830 0.000066055 13 1 0.000008098 -0.000018450 0.000086766 14 1 -0.000012009 0.000018358 -0.000077297 15 8 0.000039202 0.000308348 -0.000452812 16 8 0.000030462 0.000166266 0.000261659 17 16 0.000068124 -0.000445744 0.000135931 18 1 -0.000025834 0.000008883 -0.000041163 19 1 -0.000007246 -0.000076756 -0.000032446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452812 RMS 0.000123873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395313 RMS 0.000085455 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= -3.07D-05 DEPred=-2.06D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 5.0454D-01 1.5836D-01 Trust test= 1.49D+00 RLast= 5.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00450 0.01029 0.01341 0.01581 0.01739 Eigenvalues --- 0.02054 0.02082 0.02092 0.02125 0.02150 Eigenvalues --- 0.02297 0.04081 0.05648 0.06513 0.07127 Eigenvalues --- 0.07755 0.10332 0.11099 0.11930 0.12242 Eigenvalues --- 0.14546 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19976 0.21287 0.22000 0.22653 0.23932 Eigenvalues --- 0.24397 0.24707 0.31285 0.32426 0.32516 Eigenvalues --- 0.32611 0.32633 0.32653 0.34824 0.34933 Eigenvalues --- 0.34944 0.35014 0.37590 0.39963 0.41124 Eigenvalues --- 0.41686 0.44220 0.45317 0.45845 0.46645 Eigenvalues --- 0.90061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.40296301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94611 -0.94611 Iteration 1 RMS(Cart)= 0.01336327 RMS(Int)= 0.00009415 Iteration 2 RMS(Cart)= 0.00010487 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81698 0.00014 -0.00027 0.00089 0.00061 2.81759 R2 2.09720 -0.00004 -0.00002 -0.00023 -0.00025 2.09694 R3 3.44504 0.00011 -0.00037 0.00063 0.00026 3.44530 R4 2.09687 -0.00003 0.00000 -0.00016 -0.00016 2.09670 R5 2.65385 0.00006 0.00007 0.00041 0.00047 2.65432 R6 2.66383 -0.00001 -0.00012 -0.00001 -0.00013 2.66370 R7 2.84365 0.00000 0.00005 0.00046 0.00050 2.84415 R8 2.65758 0.00004 -0.00026 0.00034 0.00007 2.65765 R9 2.10110 0.00009 -0.00004 0.00054 0.00050 2.10160 R10 2.69632 0.00022 -0.00025 0.00134 0.00109 2.69741 R11 2.09917 -0.00005 -0.00001 -0.00030 -0.00031 2.09886 R12 2.05775 -0.00001 -0.00007 -0.00003 -0.00010 2.05764 R13 2.63243 0.00004 -0.00006 0.00019 0.00014 2.63257 R14 2.63299 0.00003 -0.00011 0.00022 0.00012 2.63311 R15 2.05954 0.00000 -0.00008 0.00006 -0.00002 2.05952 R16 2.64581 0.00000 -0.00014 0.00014 0.00001 2.64583 R17 2.05647 0.00000 -0.00006 0.00006 0.00000 2.05647 R18 2.05761 0.00000 -0.00005 0.00003 -0.00002 2.05759 R19 3.18344 0.00040 -0.00077 0.00218 0.00141 3.18485 R20 2.76779 0.00025 -0.00003 0.00056 0.00053 2.76832 A1 1.91065 0.00012 0.00109 0.00052 0.00162 1.91228 A2 2.00584 -0.00014 -0.00242 -0.00167 -0.00417 2.00167 A3 1.92787 -0.00006 0.00004 0.00001 0.00007 1.92794 A4 1.87209 0.00002 0.00084 0.00076 0.00162 1.87371 A5 1.85287 -0.00003 0.00040 -0.00016 0.00023 1.85310 A6 1.88764 0.00009 0.00028 0.00067 0.00098 1.88862 A7 2.15449 0.00006 -0.00059 0.00006 -0.00059 2.15389 A8 2.04967 -0.00003 0.00050 0.00007 0.00064 2.05031 A9 2.07880 -0.00003 0.00014 -0.00010 0.00003 2.07883 A10 2.15508 0.00008 0.00033 0.00044 0.00069 2.15578 A11 2.08739 0.00001 -0.00002 -0.00002 -0.00004 2.08735 A12 2.04029 -0.00009 -0.00029 -0.00033 -0.00054 2.03975 A13 1.92988 0.00005 -0.00005 0.00064 0.00060 1.93047 A14 1.98933 -0.00004 -0.00046 -0.00031 -0.00086 1.98848 A15 1.95719 -0.00007 0.00033 -0.00115 -0.00078 1.95641 A16 1.88902 0.00005 -0.00080 0.00143 0.00066 1.88967 A17 1.90751 0.00000 0.00012 0.00000 0.00012 1.90763 A18 1.78434 0.00001 0.00090 -0.00062 0.00029 1.78463 A19 2.08740 -0.00002 0.00007 -0.00011 -0.00003 2.08738 A20 2.10952 0.00002 -0.00016 0.00013 -0.00006 2.10946 A21 2.08625 -0.00001 0.00009 -0.00001 0.00009 2.08634 A22 2.10898 0.00000 -0.00004 0.00000 -0.00006 2.10892 A23 2.08822 0.00000 -0.00004 0.00004 0.00002 2.08824 A24 2.08599 0.00000 0.00007 -0.00005 0.00004 2.08603 A25 2.08894 -0.00001 0.00009 -0.00004 0.00005 2.08899 A26 2.09769 0.00000 -0.00002 0.00002 0.00000 2.09769 A27 2.09655 0.00000 -0.00007 0.00003 -0.00004 2.09651 A28 2.09273 0.00001 0.00006 0.00002 0.00008 2.09281 A29 2.09574 0.00000 0.00002 -0.00002 0.00000 2.09574 A30 2.09471 0.00000 -0.00009 0.00001 -0.00008 2.09463 A31 2.05193 -0.00021 -0.00413 -0.00182 -0.00603 2.04591 A32 1.71546 0.00004 -0.00237 -0.00172 -0.00420 1.71126 A33 1.86700 0.00024 -0.00021 0.00261 0.00240 1.86939 A34 1.91253 -0.00010 -0.00341 -0.00048 -0.00388 1.90866 D1 -1.80822 -0.00006 -0.00090 0.00147 0.00057 -1.80764 D2 1.31001 -0.00001 0.00160 0.00329 0.00490 1.31491 D3 0.29941 -0.00004 -0.00067 0.00170 0.00102 0.30043 D4 -2.86554 0.00002 0.00184 0.00351 0.00534 -2.86020 D5 2.44074 -0.00006 -0.00206 0.00136 -0.00071 2.44003 D6 -0.72421 -0.00001 0.00045 0.00317 0.00361 -0.72060 D7 -0.68474 -0.00014 -0.01001 -0.00674 -0.01672 -0.70146 D8 1.29598 -0.00017 -0.01472 -0.00718 -0.02190 1.27408 D9 1.44390 -0.00006 -0.00958 -0.00660 -0.01618 1.42772 D10 -2.85857 -0.00009 -0.01429 -0.00705 -0.02136 -2.87993 D11 -2.84752 -0.00004 -0.00856 -0.00609 -0.01463 -2.86215 D12 -0.86680 -0.00006 -0.01327 -0.00653 -0.01981 -0.88661 D13 -0.06055 0.00013 0.01213 0.00605 0.01817 -0.04238 D14 3.11333 0.00012 0.01117 0.00253 0.01370 3.12702 D15 3.10477 0.00008 0.00958 0.00420 0.01378 3.11855 D16 -0.00454 0.00006 0.00862 0.00068 0.00930 0.00477 D17 0.02919 -0.00011 -0.00538 -0.00588 -0.01126 0.01793 D18 -3.11710 -0.00009 -0.00821 -0.00201 -0.01022 -3.12732 D19 -3.13471 -0.00006 -0.00300 -0.00414 -0.00714 3.14133 D20 0.00218 -0.00003 -0.00583 -0.00028 -0.00610 -0.00392 D21 -1.78727 -0.00007 -0.00890 -0.00914 -0.01802 -1.80529 D22 0.34534 0.00000 -0.01033 -0.00700 -0.01732 0.32802 D23 2.36216 -0.00006 -0.00926 -0.00879 -0.01805 2.34411 D24 1.32284 -0.00005 -0.00796 -0.00570 -0.01365 1.30919 D25 -2.82773 0.00002 -0.00938 -0.00357 -0.01295 -2.84069 D26 -0.81092 -0.00004 -0.00832 -0.00536 -0.01368 -0.82460 D27 0.00256 -0.00005 -0.00452 -0.00150 -0.00602 -0.00346 D28 -3.14040 -0.00005 -0.00332 -0.00252 -0.00584 3.13694 D29 -3.10884 -0.00007 -0.00543 -0.00481 -0.01023 -3.11906 D30 0.03139 -0.00007 -0.00423 -0.00582 -0.01004 0.02134 D31 -0.92883 -0.00008 -0.00208 0.00055 -0.00149 -0.93032 D32 1.22609 -0.00002 -0.00306 0.00224 -0.00081 1.22528 D33 -3.04472 0.00001 -0.00282 0.00251 -0.00028 -3.04500 D34 0.00223 -0.00001 -0.00123 0.00066 -0.00057 0.00166 D35 -3.13657 -0.00003 0.00166 -0.00337 -0.00171 -3.13828 D36 3.13913 0.00001 -0.00405 0.00452 0.00047 3.13960 D37 0.00033 -0.00001 -0.00116 0.00050 -0.00067 -0.00034 D38 0.00187 0.00001 -0.00257 0.00189 -0.00068 0.00118 D39 -3.13978 -0.00002 0.00053 -0.00237 -0.00184 3.14156 D40 -3.13836 0.00001 -0.00377 0.00290 -0.00087 -3.13923 D41 0.00318 -0.00002 -0.00067 -0.00136 -0.00203 0.00116 D42 -0.00425 0.00002 0.00544 -0.00145 0.00398 -0.00027 D43 3.13455 0.00004 0.00255 0.00257 0.00512 3.13967 D44 3.13740 0.00005 0.00233 0.00280 0.00514 -3.14065 D45 -0.00698 0.00007 -0.00055 0.00683 0.00627 -0.00071 D46 1.04007 0.00020 0.01143 0.00599 0.01740 1.05747 D47 -0.90424 -0.00004 0.01372 0.00401 0.01772 -0.88651 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056247 0.001800 NO RMS Displacement 0.013372 0.001200 NO Predicted change in Energy=-1.637956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877056 -0.342566 0.001126 2 6 0 -3.177426 0.297815 0.350472 3 6 0 -3.306594 1.657606 0.677884 4 6 0 -2.141176 2.606095 0.763731 5 1 0 -4.238830 -1.568705 0.070940 6 1 0 -1.821354 -0.495891 -1.096473 7 6 0 -4.329746 -0.513565 0.323972 8 6 0 -4.576508 2.182230 0.977819 9 1 0 -1.877461 2.807111 1.825267 10 6 0 -5.709029 1.370964 0.950311 11 6 0 -5.583511 0.015790 0.621584 12 1 0 -4.677093 3.236216 1.236226 13 1 0 -6.686632 1.787891 1.184247 14 1 0 -6.464755 -0.623352 0.600247 15 8 0 -0.969373 2.145962 0.090941 16 8 0 -0.284942 0.501872 1.948813 17 16 0 -0.402572 0.610460 0.492657 18 1 0 -1.806225 -1.351141 0.458086 19 1 0 -2.346623 3.568093 0.248038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491005 0.000000 3 C 2.549955 1.404605 0.000000 4 C 3.057111 2.563739 1.505058 0.000000 5 H 2.662005 2.165321 3.412701 4.723248 0.000000 6 H 1.109655 2.136014 3.160986 3.631111 2.891016 7 C 2.479751 1.409568 2.426124 3.836080 1.088858 8 C 3.823031 2.429406 1.406369 2.481197 3.873754 9 H 3.639775 3.187711 2.163393 1.112120 5.272713 10 C 4.303621 2.814333 2.434764 3.780203 3.402415 11 C 3.775076 2.437680 2.807683 4.310401 2.149884 12 H 4.708860 3.415811 2.163799 2.655406 4.963591 13 H 5.391721 3.902568 3.420240 4.637614 4.300922 14 H 4.635167 3.423078 3.896508 5.399017 2.475601 15 O 2.650420 2.891107 2.458779 1.427407 4.948586 16 O 2.653562 3.311012 3.475825 3.045944 4.842204 17 S 1.823174 2.796029 3.092598 2.660598 4.432097 18 H 1.109528 2.147284 3.369269 3.983130 2.472810 19 H 3.946481 3.375714 2.180888 1.110670 5.477089 6 7 8 9 10 6 H 0.000000 7 C 2.882709 0.000000 8 C 4.366451 2.784909 0.000000 9 H 4.410164 4.392549 2.897154 0.000000 10 C 4.773729 2.417886 1.393381 4.184373 0.000000 11 C 4.167417 1.393096 2.415454 4.793238 1.400112 12 H 5.246461 3.874754 1.089853 2.892929 2.150768 13 H 5.838517 3.404657 2.156557 4.957605 1.088238 14 H 4.945329 2.155607 3.402840 5.857646 2.161240 15 O 3.019140 4.291794 3.714740 2.066309 4.878880 16 O 3.553852 4.475675 4.709987 2.804551 5.583283 17 S 2.400476 4.088347 4.486378 2.962503 5.380176 18 H 1.774355 2.662270 4.519878 4.377821 4.783724 19 H 4.312724 4.538555 2.724993 1.812969 4.077541 11 12 13 14 15 11 C 0.000000 12 H 3.401547 0.000000 13 H 2.161899 2.477619 0.000000 14 H 1.088829 4.300752 2.490859 0.000000 15 O 5.109744 4.030821 5.831859 6.174764 0.000000 16 O 5.483853 5.222587 6.574196 6.424550 2.573551 17 S 5.216549 5.071392 6.430712 6.187400 1.685350 18 H 4.020339 5.467287 5.848009 4.717180 3.614532 19 H 4.820357 2.552989 4.783439 5.886533 1.985939 16 17 18 19 16 O 0.000000 17 S 1.464930 0.000000 18 H 2.823159 2.412325 0.000000 19 H 4.067539 3.547783 4.953282 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 0.718599 -1.365909 -0.455493 2 6 0 -0.569052 -0.659069 -0.199705 3 6 0 -0.673229 0.735665 -0.070171 4 6 0 0.508871 1.665771 -0.122542 5 1 0 -1.663907 -2.527181 -0.207732 6 1 0 0.767383 -1.675711 -1.519908 7 6 0 -1.735437 -1.445240 -0.108246 8 6 0 -1.932637 1.320344 0.153246 9 1 0 0.780144 2.011917 0.898930 10 6 0 -3.079227 0.533789 0.243666 11 6 0 -2.978624 -0.856499 0.112174 12 1 0 -2.013834 2.402085 0.258229 13 1 0 -4.048503 0.997247 0.416796 14 1 0 -3.870953 -1.476320 0.183726 15 8 0 1.669868 1.093293 -0.724077 16 8 0 2.332697 -0.279897 1.349127 17 16 0 2.211359 -0.378755 -0.107418 18 1 0 0.773598 -2.299800 0.141059 19 1 0 0.318238 2.547564 -0.770376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1857773 0.7280764 0.6069496 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 342.8202184509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002657 0.000815 0.000902 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779805120508E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000027992 -0.000036789 -0.000074206 2 6 -0.000055653 0.000086288 0.000045769 3 6 0.000017809 -0.000058350 -0.000080323 4 6 -0.000104239 -0.000005061 0.000124153 5 1 0.000000098 -0.000004075 0.000006052 6 1 0.000016104 0.000053263 0.000075659 7 6 0.000050193 0.000044415 0.000053607 8 6 0.000022916 -0.000016947 -0.000029058 9 1 0.000014135 0.000004374 -0.000075325 10 6 0.000019249 -0.000025839 -0.000002707 11 6 -0.000000808 0.000022838 -0.000014766 12 1 0.000002380 -0.000006724 0.000018238 13 1 0.000003019 0.000001658 0.000007454 14 1 0.000005039 -0.000002671 -0.000001098 15 8 -0.000176809 0.000560804 -0.000128386 16 8 0.000091189 0.000000776 0.000113684 17 16 0.000106444 -0.000612708 0.000103539 18 1 -0.000035007 0.000035616 -0.000078511 19 1 -0.000004051 -0.000040868 -0.000063773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612708 RMS 0.000124124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584976 RMS 0.000069503 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 5.0454D-01 2.3004D-01 Trust test= 1.09D+00 RLast= 7.67D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00362 0.01080 0.01391 0.01598 0.01826 Eigenvalues --- 0.02054 0.02083 0.02103 0.02125 0.02150 Eigenvalues --- 0.02307 0.04127 0.05659 0.06522 0.07180 Eigenvalues --- 0.07808 0.10296 0.11086 0.11901 0.12226 Eigenvalues --- 0.14387 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.20033 0.21360 0.22000 0.22658 0.23950 Eigenvalues --- 0.24400 0.24715 0.31276 0.32444 0.32515 Eigenvalues --- 0.32628 0.32650 0.32708 0.34824 0.34933 Eigenvalues --- 0.34944 0.35014 0.38411 0.39947 0.41126 Eigenvalues --- 0.41725 0.44215 0.45316 0.45845 0.46645 Eigenvalues --- 0.90031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.25611068D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12537 -0.18844 0.06307 Iteration 1 RMS(Cart)= 0.00295449 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 0.00002 0.00010 -0.00017 -0.00008 2.81751 R2 2.09694 -0.00008 -0.00003 -0.00026 -0.00029 2.09665 R3 3.44530 -0.00002 0.00006 -0.00034 -0.00028 3.44502 R4 2.09670 -0.00007 -0.00002 -0.00021 -0.00023 2.09647 R5 2.65432 -0.00009 0.00005 -0.00030 -0.00025 2.65407 R6 2.66370 -0.00006 -0.00001 -0.00018 -0.00019 2.66351 R7 2.84415 -0.00007 0.00006 -0.00017 -0.00011 2.84404 R8 2.65765 -0.00004 0.00003 -0.00015 -0.00012 2.65753 R9 2.10160 -0.00007 0.00007 -0.00028 -0.00021 2.10139 R10 2.69741 0.00000 0.00015 -0.00004 0.00012 2.69752 R11 2.09886 -0.00001 -0.00004 0.00000 -0.00003 2.09883 R12 2.05764 0.00000 -0.00001 0.00000 -0.00001 2.05764 R13 2.63257 -0.00002 0.00002 -0.00008 -0.00006 2.63251 R14 2.63311 -0.00002 0.00002 -0.00007 -0.00005 2.63306 R15 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05950 R16 2.64583 -0.00004 0.00001 -0.00012 -0.00011 2.64572 R17 2.05647 0.00000 0.00000 -0.00001 -0.00001 2.05646 R18 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 R19 3.18485 0.00058 0.00023 0.00156 0.00178 3.18663 R20 2.76832 0.00012 0.00007 0.00010 0.00017 2.76849 A1 1.91228 -0.00002 0.00013 -0.00002 0.00012 1.91239 A2 2.00167 0.00004 -0.00036 -0.00038 -0.00074 2.00093 A3 1.92794 -0.00001 0.00001 0.00015 0.00016 1.92810 A4 1.87371 0.00000 0.00015 -0.00024 -0.00009 1.87362 A5 1.85310 0.00000 0.00000 0.00002 0.00002 1.85312 A6 1.88862 -0.00001 0.00010 0.00048 0.00058 1.88921 A7 2.15389 0.00006 -0.00004 -0.00005 -0.00009 2.15380 A8 2.05031 -0.00006 0.00005 -0.00003 0.00002 2.05032 A9 2.07883 0.00000 -0.00001 0.00008 0.00007 2.07891 A10 2.15578 0.00003 0.00006 0.00020 0.00026 2.15604 A11 2.08735 0.00000 0.00000 -0.00004 -0.00005 2.08730 A12 2.03975 -0.00004 -0.00005 -0.00017 -0.00021 2.03954 A13 1.93047 0.00005 0.00008 0.00028 0.00036 1.93083 A14 1.98848 -0.00002 -0.00008 0.00030 0.00022 1.98869 A15 1.95641 -0.00003 -0.00012 -0.00021 -0.00033 1.95608 A16 1.88967 -0.00001 0.00014 -0.00045 -0.00032 1.88935 A17 1.90763 0.00002 0.00001 0.00031 0.00032 1.90794 A18 1.78463 -0.00002 -0.00002 -0.00026 -0.00029 1.78435 A19 2.08738 -0.00001 -0.00001 0.00000 -0.00001 2.08737 A20 2.10946 0.00002 0.00000 0.00001 0.00002 2.10948 A21 2.08634 -0.00001 0.00001 -0.00002 -0.00001 2.08633 A22 2.10892 0.00001 -0.00001 0.00003 0.00003 2.10894 A23 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08822 A24 2.08603 0.00000 0.00000 -0.00001 -0.00001 2.08602 A25 2.08899 -0.00001 0.00000 -0.00001 -0.00001 2.08898 A26 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09767 A27 2.09651 0.00001 0.00000 0.00003 0.00003 2.09654 A28 2.09281 -0.00002 0.00001 -0.00007 -0.00007 2.09275 A29 2.09574 0.00000 0.00000 0.00001 0.00000 2.09575 A30 2.09463 0.00001 0.00000 0.00006 0.00006 2.09469 A31 2.04591 -0.00001 -0.00048 0.00000 -0.00049 2.04542 A32 1.71126 -0.00014 -0.00037 -0.00082 -0.00119 1.71007 A33 1.86939 0.00013 0.00031 0.00074 0.00105 1.87045 A34 1.90866 0.00004 -0.00026 0.00016 -0.00009 1.90856 D1 -1.80764 0.00005 0.00013 0.00376 0.00389 -1.80375 D2 1.31491 0.00005 0.00051 0.00347 0.00398 1.31889 D3 0.30043 0.00007 0.00017 0.00319 0.00336 0.30379 D4 -2.86020 0.00006 0.00055 0.00290 0.00344 -2.85676 D5 2.44003 0.00007 0.00005 0.00366 0.00371 2.44374 D6 -0.72060 0.00007 0.00042 0.00337 0.00380 -0.71680 D7 -0.70146 -0.00001 -0.00143 -0.00313 -0.00456 -0.70602 D8 1.27408 0.00002 -0.00176 -0.00307 -0.00483 1.26925 D9 1.42772 0.00000 -0.00139 -0.00357 -0.00496 1.42275 D10 -2.87993 0.00002 -0.00173 -0.00351 -0.00524 -2.88516 D11 -2.86215 -0.00001 -0.00126 -0.00344 -0.00470 -2.86685 D12 -0.88661 0.00001 -0.00160 -0.00337 -0.00497 -0.89158 D13 -0.04238 0.00002 0.00147 0.00009 0.00156 -0.04082 D14 3.12702 0.00001 0.00097 0.00063 0.00161 3.12863 D15 3.11855 0.00003 0.00109 0.00038 0.00147 3.12002 D16 0.00477 0.00001 0.00059 0.00093 0.00152 0.00628 D17 0.01793 0.00000 -0.00105 0.00031 -0.00074 0.01719 D18 -3.12732 0.00000 -0.00073 -0.00022 -0.00095 -3.12827 D19 3.14133 0.00000 -0.00069 0.00004 -0.00066 3.14067 D20 -0.00392 -0.00001 -0.00038 -0.00049 -0.00087 -0.00479 D21 -1.80529 0.00000 -0.00167 -0.00249 -0.00416 -1.80945 D22 0.32802 0.00001 -0.00148 -0.00266 -0.00414 0.32387 D23 2.34411 -0.00005 -0.00165 -0.00294 -0.00459 2.33952 D24 1.30919 0.00001 -0.00118 -0.00302 -0.00420 1.30499 D25 -2.84069 0.00002 -0.00100 -0.00318 -0.00418 -2.84487 D26 -0.82460 -0.00003 -0.00116 -0.00347 -0.00463 -0.82923 D27 -0.00346 -0.00001 -0.00045 -0.00037 -0.00083 -0.00429 D28 3.13694 -0.00001 -0.00051 -0.00087 -0.00138 3.13556 D29 -3.11906 -0.00002 -0.00092 0.00013 -0.00079 -3.11986 D30 0.02134 -0.00002 -0.00098 -0.00037 -0.00134 0.02000 D31 -0.93032 -0.00001 -0.00005 0.00201 0.00196 -0.92836 D32 1.22528 0.00004 0.00010 0.00223 0.00234 1.22761 D33 -3.04500 0.00005 0.00015 0.00228 0.00243 -3.04257 D34 0.00166 0.00000 0.00001 -0.00051 -0.00050 0.00116 D35 -3.13828 0.00000 -0.00032 0.00048 0.00015 -3.13812 D36 3.13960 -0.00001 0.00033 -0.00104 -0.00071 3.13889 D37 -0.00034 0.00000 -0.00001 -0.00005 -0.00006 -0.00040 D38 0.00118 -0.00001 0.00009 -0.00063 -0.00054 0.00064 D39 3.14156 0.00000 -0.00027 -0.00012 -0.00039 3.14117 D40 -3.13923 0.00000 0.00014 -0.00014 0.00000 -3.13922 D41 0.00116 0.00000 -0.00021 0.00037 0.00016 0.00131 D42 -0.00027 0.00001 0.00014 0.00107 0.00120 0.00094 D43 3.13967 0.00000 0.00047 0.00008 0.00055 3.14022 D44 -3.14065 0.00001 0.00049 0.00056 0.00105 -3.13960 D45 -0.00071 0.00000 0.00082 -0.00042 0.00040 -0.00031 D46 1.05747 0.00001 0.00142 0.00076 0.00218 1.05965 D47 -0.88651 -0.00008 0.00131 0.00026 0.00157 -0.88495 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.011624 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-1.510858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876904 -0.342543 0.000378 2 6 0 -3.177226 0.297852 0.349703 3 6 0 -3.306202 1.657501 0.677212 4 6 0 -2.141158 2.606509 0.761399 5 1 0 -4.238725 -1.568387 0.069408 6 1 0 -1.819332 -0.492103 -1.097489 7 6 0 -4.329505 -0.513409 0.323150 8 6 0 -4.575752 2.181760 0.979014 9 1 0 -1.878508 2.811242 1.822371 10 6 0 -5.708223 1.370444 0.952292 11 6 0 -5.583078 0.015714 0.621838 12 1 0 -4.676045 3.235430 1.238780 13 1 0 -6.685515 1.787066 1.188044 14 1 0 -6.464321 -0.623418 0.600580 15 8 0 -0.968238 2.144734 0.091557 16 8 0 -0.290913 0.501998 1.954309 17 16 0 -0.403282 0.608628 0.497502 18 1 0 -1.807606 -1.352614 0.453953 19 1 0 -2.346375 3.566479 0.241887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490963 0.000000 3 C 2.549740 1.404473 0.000000 4 C 3.057105 2.563753 1.505002 0.000000 5 H 2.661890 2.165223 3.412533 4.723176 0.000000 6 H 1.109502 2.135946 3.159295 3.627730 2.893700 7 C 2.479643 1.409466 2.425976 3.835989 1.088854 8 C 3.822776 2.429202 1.406303 2.480931 3.873574 9 H 3.642255 3.189444 2.163520 1.112009 5.274908 10 C 4.303426 2.814164 2.434703 3.779981 3.402298 11 C 3.774956 2.437578 2.807614 4.310279 2.149847 12 H 4.708580 3.415595 2.163721 2.655011 4.963400 13 H 5.391524 3.902393 3.420160 4.637315 4.300836 14 H 4.635033 3.422962 3.896431 5.398891 2.475558 15 O 2.649629 2.890889 2.458956 1.427468 4.948115 16 O 2.654517 3.308661 3.472482 3.045556 4.839893 17 S 1.823025 2.795209 3.091824 2.661087 4.430946 18 H 1.109404 2.147268 3.369930 3.985027 2.470784 19 H 3.944512 3.374294 2.180590 1.110652 5.475179 6 7 8 9 10 6 H 0.000000 7 C 2.884378 0.000000 8 C 4.365691 2.784732 0.000000 9 H 4.409214 4.394127 2.895277 0.000000 10 C 4.774323 2.417765 1.393355 4.183259 0.000000 11 C 4.168903 1.393066 2.415375 4.793756 1.400055 12 H 5.245328 3.874566 1.089843 2.889070 2.150731 13 H 5.839350 3.404558 2.156519 4.955666 1.088234 14 H 4.947383 2.155576 3.402782 5.858271 2.161219 15 O 3.015145 4.291558 3.715254 2.066045 4.879329 16 O 3.554964 4.472354 4.704535 2.805437 5.577229 17 S 2.400167 4.087125 4.485099 2.963626 5.378625 18 H 1.774145 2.661080 4.519970 4.383525 4.783116 19 H 4.306249 4.537058 2.725972 1.813067 4.077900 11 12 13 14 15 11 C 0.000000 12 H 3.401455 0.000000 13 H 2.161861 2.477560 0.000000 14 H 1.088821 4.300691 2.490878 0.000000 15 O 5.109861 4.031572 5.832450 6.174844 0.000000 16 O 5.478956 5.216609 6.567305 6.419510 2.574334 17 S 5.215103 5.070117 6.428998 6.185851 1.686294 18 H 4.019290 5.467545 5.847262 4.715741 3.614874 19 H 4.819600 2.555533 4.784314 5.885692 1.985754 16 17 18 19 16 O 0.000000 17 S 1.465020 0.000000 18 H 2.826838 2.412570 0.000000 19 H 4.067967 3.548215 4.953051 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 0.718820 -1.365733 -0.457952 2 6 0 -0.568636 -0.658848 -0.201554 3 6 0 -0.672498 0.735748 -0.071704 4 6 0 0.509254 1.666083 -0.126197 5 1 0 -1.663682 -2.526732 -0.210113 6 1 0 0.769065 -1.671765 -1.523228 7 6 0 -1.734977 -1.444860 -0.109749 8 6 0 -1.931414 1.320365 0.154220 9 1 0 0.779983 2.015718 0.894110 10 6 0 -3.077953 0.533919 0.245830 11 6 0 -2.977848 -0.856160 0.112369 12 1 0 -2.012218 2.401974 0.260749 13 1 0 -4.046817 0.997359 0.421270 14 1 0 -3.870175 -1.475923 0.184313 15 8 0 1.671065 1.092390 -0.725143 16 8 0 2.327656 -0.278900 1.352271 17 16 0 2.210910 -0.379713 -0.104607 18 1 0 0.772456 -2.301631 0.135339 19 1 0 0.318566 2.545401 -0.777339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1839493 0.7285038 0.6074378 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 342.8395785665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000165 0.000084 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779830454181E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058676 -0.000003523 -0.000016242 2 6 -0.000028965 0.000014717 -0.000000589 3 6 0.000035491 0.000015192 -0.000023789 4 6 0.000023885 -0.000038594 0.000024575 5 1 -0.000003923 -0.000012567 0.000001323 6 1 0.000018139 0.000038155 -0.000013593 7 6 0.000003333 -0.000036946 0.000054782 8 6 -0.000024941 0.000030272 0.000021759 9 1 -0.000001343 0.000013263 -0.000031198 10 6 -0.000025678 0.000018662 -0.000029021 11 6 -0.000026151 -0.000025849 0.000030647 12 1 -0.000004749 0.000009410 -0.000000442 13 1 -0.000004667 0.000005257 0.000001433 14 1 -0.000002200 -0.000002416 -0.000009489 15 8 -0.000095118 0.000307382 -0.000012561 16 8 0.000045125 0.000002474 -0.000037038 17 16 0.000060514 -0.000329489 0.000146615 18 1 -0.000013075 -0.000000711 -0.000055989 19 1 -0.000014352 -0.000004687 -0.000051182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329489 RMS 0.000068896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299463 RMS 0.000038460 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-06 DEPred=-1.51D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9191D-02 Trust test= 1.68D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00158 0.01122 0.01324 0.01666 0.01734 Eigenvalues --- 0.02055 0.02085 0.02118 0.02128 0.02164 Eigenvalues --- 0.02388 0.04110 0.05657 0.06527 0.07060 Eigenvalues --- 0.07755 0.10299 0.11073 0.11899 0.12277 Eigenvalues --- 0.14324 0.15998 0.16000 0.16001 0.16004 Eigenvalues --- 0.19846 0.21316 0.22000 0.22650 0.23938 Eigenvalues --- 0.24386 0.24723 0.30971 0.31889 0.32489 Eigenvalues --- 0.32609 0.32647 0.33293 0.34229 0.34851 Eigenvalues --- 0.34944 0.34977 0.35046 0.40516 0.41131 Eigenvalues --- 0.41480 0.44338 0.45819 0.46207 0.49314 Eigenvalues --- 0.91626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.47907637D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48589 -1.36259 -0.32778 0.20449 Iteration 1 RMS(Cart)= 0.00763234 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81751 0.00008 0.00002 0.00016 0.00017 2.81768 R2 2.09665 0.00001 -0.00046 0.00020 -0.00026 2.09639 R3 3.44502 0.00000 -0.00031 -0.00042 -0.00072 3.44429 R4 2.09647 -0.00002 -0.00037 -0.00006 -0.00043 2.09604 R5 2.65407 0.00003 -0.00033 0.00018 -0.00015 2.65392 R6 2.66351 0.00005 -0.00028 0.00028 0.00001 2.66351 R7 2.84404 0.00000 -0.00011 0.00023 0.00013 2.84417 R8 2.65753 0.00006 -0.00012 0.00026 0.00014 2.65766 R9 2.10139 -0.00003 -0.00024 -0.00020 -0.00045 2.10094 R10 2.69752 -0.00003 0.00036 -0.00029 0.00007 2.69760 R11 2.09883 0.00002 -0.00009 0.00021 0.00012 2.09895 R12 2.05764 0.00001 -0.00001 0.00006 0.00006 2.05769 R13 2.63251 0.00004 -0.00005 0.00016 0.00010 2.63262 R14 2.63306 0.00003 -0.00003 0.00012 0.00009 2.63315 R15 2.05950 0.00001 -0.00001 0.00004 0.00003 2.05953 R16 2.64572 0.00003 -0.00013 0.00017 0.00004 2.64576 R17 2.05646 0.00001 0.00000 0.00002 0.00002 2.05649 R18 2.05757 0.00000 -0.00001 0.00001 0.00000 2.05757 R19 3.18663 0.00030 0.00299 0.00089 0.00388 3.19051 R20 2.76849 -0.00003 0.00032 -0.00023 0.00010 2.76858 A1 1.91239 -0.00001 0.00014 0.00009 0.00023 1.91262 A2 2.00093 0.00004 -0.00109 -0.00073 -0.00185 1.99908 A3 1.92810 0.00000 0.00024 0.00046 0.00070 1.92880 A4 1.87362 0.00000 -0.00011 -0.00020 -0.00031 1.87332 A5 1.85312 0.00000 -0.00003 0.00006 0.00003 1.85315 A6 1.88921 -0.00002 0.00093 0.00037 0.00130 1.89051 A7 2.15380 0.00000 -0.00008 -0.00059 -0.00068 2.15312 A8 2.05032 0.00001 0.00000 0.00047 0.00047 2.05080 A9 2.07891 -0.00001 0.00008 0.00012 0.00021 2.07912 A10 2.15604 0.00000 0.00040 0.00012 0.00051 2.15655 A11 2.08730 0.00000 -0.00007 -0.00009 -0.00016 2.08714 A12 2.03954 0.00000 -0.00032 -0.00003 -0.00035 2.03919 A13 1.93083 0.00001 0.00062 -0.00018 0.00044 1.93127 A14 1.98869 0.00001 0.00032 0.00093 0.00124 1.98993 A15 1.95608 -0.00002 -0.00066 -0.00025 -0.00091 1.95517 A16 1.88935 -0.00001 -0.00022 -0.00056 -0.00077 1.88858 A17 1.90794 0.00001 0.00046 0.00011 0.00056 1.90851 A18 1.78435 -0.00001 -0.00058 -0.00006 -0.00064 1.78371 A19 2.08737 0.00000 -0.00003 0.00014 0.00011 2.08748 A20 2.10948 0.00001 0.00005 -0.00010 -0.00005 2.10943 A21 2.08633 -0.00001 -0.00003 -0.00003 -0.00006 2.08627 A22 2.10894 0.00000 0.00004 -0.00001 0.00003 2.10897 A23 2.08822 0.00000 -0.00002 0.00004 0.00002 2.08825 A24 2.08602 0.00000 -0.00003 -0.00003 -0.00005 2.08596 A25 2.08898 0.00000 -0.00003 0.00008 0.00005 2.08903 A26 2.09767 0.00000 -0.00002 -0.00007 -0.00009 2.09758 A27 2.09654 0.00000 0.00005 -0.00001 0.00004 2.09658 A28 2.09275 0.00000 -0.00010 0.00001 -0.00009 2.09266 A29 2.09575 0.00000 0.00000 -0.00002 -0.00002 2.09572 A30 2.09469 0.00000 0.00010 0.00001 0.00011 2.09480 A31 2.04542 0.00002 -0.00057 0.00012 -0.00046 2.04496 A32 1.71007 -0.00007 -0.00177 -0.00101 -0.00279 1.70728 A33 1.87045 0.00006 0.00191 0.00038 0.00229 1.87274 A34 1.90856 0.00003 0.00012 -0.00010 0.00002 1.90859 D1 -1.80375 0.00005 0.00605 0.00689 0.01295 -1.79080 D2 1.31889 0.00004 0.00617 0.00676 0.01294 1.33183 D3 0.30379 0.00006 0.00526 0.00619 0.01145 0.31524 D4 -2.85676 0.00005 0.00538 0.00606 0.01144 -2.84531 D5 2.44374 0.00006 0.00587 0.00650 0.01237 2.45611 D6 -0.71680 0.00005 0.00599 0.00637 0.01236 -0.70445 D7 -0.70602 -0.00001 -0.00668 -0.00595 -0.01262 -0.71865 D8 1.26925 0.00001 -0.00670 -0.00635 -0.01306 1.25619 D9 1.42275 0.00000 -0.00730 -0.00647 -0.01377 1.40899 D10 -2.88516 0.00002 -0.00732 -0.00687 -0.01420 -2.89936 D11 -2.86685 -0.00002 -0.00694 -0.00632 -0.01325 -2.88010 D12 -0.89158 0.00000 -0.00696 -0.00672 -0.01368 -0.90526 D13 -0.04082 0.00000 0.00194 -0.00043 0.00151 -0.03931 D14 3.12863 -0.00002 0.00166 -0.00061 0.00105 3.12968 D15 3.12002 0.00000 0.00182 -0.00030 0.00152 3.12154 D16 0.00628 -0.00001 0.00154 -0.00049 0.00105 0.00734 D17 0.01719 0.00001 -0.00132 0.00074 -0.00058 0.01661 D18 -3.12827 0.00001 -0.00090 0.00061 -0.00028 -3.12855 D19 3.14067 0.00000 -0.00121 0.00061 -0.00060 3.14007 D20 -0.00479 0.00001 -0.00078 0.00048 -0.00030 -0.00509 D21 -1.80945 -0.00002 -0.00647 -0.00457 -0.01104 -1.82049 D22 0.32387 -0.00001 -0.00606 -0.00477 -0.01083 0.31305 D23 2.33952 -0.00003 -0.00704 -0.00440 -0.01145 2.32807 D24 1.30499 0.00000 -0.00620 -0.00439 -0.01059 1.29440 D25 -2.84487 0.00001 -0.00578 -0.00459 -0.01037 -2.85524 D26 -0.82923 -0.00001 -0.00677 -0.00422 -0.01099 -0.84022 D27 -0.00429 0.00000 -0.00100 -0.00001 -0.00101 -0.00530 D28 3.13556 0.00001 -0.00205 0.00087 -0.00118 3.13438 D29 -3.11986 -0.00001 -0.00127 -0.00018 -0.00145 -3.12131 D30 0.02000 0.00000 -0.00232 0.00070 -0.00163 0.01837 D31 -0.92836 0.00001 0.00318 0.00390 0.00708 -0.92128 D32 1.22761 0.00003 0.00403 0.00388 0.00792 1.23553 D33 -3.04257 0.00004 0.00419 0.00376 0.00795 -3.03462 D34 0.00116 0.00000 -0.00055 0.00002 -0.00052 0.00064 D35 -3.13812 -0.00001 -0.00034 -0.00039 -0.00073 -3.13885 D36 3.13889 0.00001 -0.00012 -0.00010 -0.00022 3.13867 D37 -0.00040 0.00000 0.00008 -0.00051 -0.00043 -0.00083 D38 0.00064 0.00001 -0.00034 0.00052 0.00019 0.00082 D39 3.14117 0.00000 -0.00092 0.00075 -0.00018 3.14100 D40 -3.13922 0.00000 0.00072 -0.00036 0.00036 -3.13886 D41 0.00131 0.00000 0.00013 -0.00013 0.00000 0.00131 D42 0.00094 -0.00001 0.00110 -0.00053 0.00058 0.00151 D43 3.14022 0.00000 0.00090 -0.00012 0.00079 3.14101 D44 -3.13960 -0.00001 0.00169 -0.00075 0.00094 -3.13866 D45 -0.00031 0.00001 0.00149 -0.00034 0.00115 0.00083 D46 1.05965 -0.00001 0.00292 0.00115 0.00406 1.06371 D47 -0.88495 -0.00005 0.00155 0.00120 0.00274 -0.88221 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.029083 0.001800 NO RMS Displacement 0.007635 0.001200 NO Predicted change in Energy=-3.072145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876324 -0.341727 -0.003078 2 6 0 -3.176672 0.297735 0.348236 3 6 0 -3.305208 1.657322 0.675838 4 6 0 -2.140747 2.607467 0.756396 5 1 0 -4.238292 -1.568732 0.069174 6 1 0 -1.814404 -0.479074 -1.102164 7 6 0 -4.328768 -0.513852 0.323557 8 6 0 -4.574275 2.181050 0.980911 9 1 0 -1.882074 2.821760 1.816209 10 6 0 -5.706657 1.369468 0.956131 11 6 0 -5.581983 0.014937 0.624590 12 1 0 -4.674255 3.234470 1.241870 13 1 0 -6.683456 1.785743 1.194580 14 1 0 -6.463189 -0.624267 0.604106 15 8 0 -0.964235 2.141874 0.095473 16 8 0 -0.306303 0.499315 1.967788 17 16 0 -0.404867 0.603698 0.509767 18 1 0 -1.810232 -1.356674 0.439397 19 1 0 -2.344967 3.562371 0.227108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491052 0.000000 3 C 2.549282 1.404394 0.000000 4 C 3.056872 2.564097 1.505069 0.000000 5 H 2.662640 2.165320 3.412640 4.723622 0.000000 6 H 1.109363 2.136086 3.154041 3.617662 2.904242 7 C 2.480081 1.409471 2.426061 3.836328 1.088884 8 C 3.822510 2.429084 1.406375 2.480785 3.873630 9 H 3.649313 3.193999 2.163716 1.111772 5.280181 10 C 4.303455 2.814068 2.434827 3.779980 3.402324 11 C 3.775325 2.437595 2.807803 4.310532 2.149883 12 H 4.708238 3.415516 2.163811 2.654709 4.963470 13 H 5.391570 3.902307 3.420255 4.637180 4.300914 14 H 4.635497 3.422974 3.896619 5.399148 2.475547 15 O 2.647621 2.891300 2.460034 1.427507 4.948610 16 O 2.656432 3.301908 3.464613 3.045810 4.831364 17 S 1.822642 2.793314 3.090255 2.662554 4.428173 18 H 1.109175 2.147681 3.372689 3.990506 2.465260 19 H 3.938857 3.371090 2.180053 1.110717 5.471548 6 7 8 9 10 6 H 0.000000 7 C 2.890661 0.000000 8 C 4.362608 2.784759 0.000000 9 H 4.406470 4.397798 2.890705 0.000000 10 C 4.775282 2.417772 1.393402 4.180469 0.000000 11 C 4.173772 1.393120 2.415468 4.794531 1.400078 12 H 5.240577 3.874607 1.089858 2.880359 2.150752 13 H 5.840556 3.404610 2.156517 4.951062 1.088245 14 H 4.954154 2.155609 3.402907 5.859258 2.161305 15 O 3.004412 4.292434 3.717247 2.065334 4.881384 16 O 3.557557 4.462087 4.692306 2.810655 5.562773 17 S 2.399481 4.084188 4.482630 2.967950 5.375372 18 H 1.773868 2.658344 4.522019 4.400009 4.783408 19 H 4.287392 4.534353 2.728751 1.813289 4.079370 11 12 13 14 15 11 C 0.000000 12 H 3.401529 0.000000 13 H 2.161917 2.477486 0.000000 14 H 1.088818 4.300800 2.491048 0.000000 15 O 5.111499 4.033886 5.834754 6.176467 0.000000 16 O 5.465491 5.204520 6.551398 6.405412 2.576129 17 S 5.211751 5.067998 6.425486 6.182237 1.688348 18 H 4.017675 5.470392 5.847511 4.713126 3.615776 19 H 4.818770 2.561805 4.786950 5.884710 1.985336 16 17 18 19 16 O 0.000000 17 S 1.465071 0.000000 18 H 2.835925 2.413102 0.000000 19 H 4.070433 3.549313 4.952576 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 0.719816 -1.364075 -0.466985 2 6 0 -0.567475 -0.658189 -0.206516 3 6 0 -0.670896 0.736220 -0.075173 4 6 0 0.510128 1.667338 -0.133771 5 1 0 -1.662470 -2.526219 -0.214421 6 1 0 0.773550 -1.657283 -1.535548 7 6 0 -1.733460 -1.444457 -0.112341 8 6 0 -1.929145 1.320438 0.155890 9 1 0 0.778049 2.025425 0.884084 10 6 0 -3.075420 0.533810 0.249909 11 6 0 -2.975794 -0.856086 0.113960 12 1 0 -2.009628 2.401858 0.264714 13 1 0 -4.043646 0.997025 0.429485 14 1 0 -3.867948 -1.475962 0.187023 15 8 0 1.674952 1.091735 -0.725074 16 8 0 2.314464 -0.279530 1.359895 17 16 0 2.209993 -0.381652 -0.097874 18 1 0 0.770800 -2.306860 0.115103 19 1 0 0.319547 2.540817 -0.792866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1789693 0.7294924 0.6085145 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 342.8676894310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000463 0.000160 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779872780572E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000020037 0.000051383 0.000068485 2 6 -0.000039389 -0.000115865 -0.000024712 3 6 -0.000003199 0.000082506 0.000014296 4 6 0.000141056 -0.000109954 -0.000167183 5 1 0.000004457 0.000007642 0.000015659 6 1 -0.000007372 0.000018967 -0.000111409 7 6 -0.000018266 -0.000011938 0.000053004 8 6 -0.000030801 -0.000002710 0.000019495 9 1 -0.000026354 0.000023304 0.000058247 10 6 0.000021397 0.000025693 -0.000008040 11 6 0.000028816 -0.000013624 0.000006143 12 1 -0.000000390 0.000001857 -0.000018312 13 1 -0.000002379 0.000001215 -0.000016947 14 1 0.000002980 0.000002706 0.000011766 15 8 0.000063867 -0.000266374 0.000213778 16 8 -0.000024243 0.000000789 -0.000257410 17 16 -0.000073571 0.000309556 0.000178236 18 1 0.000011924 -0.000036094 -0.000025294 19 1 -0.000028496 0.000030941 -0.000009801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309556 RMS 0.000087884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329154 RMS 0.000051167 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.23D-06 DEPred=-3.07D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 5.0454D-01 1.6312D-01 Trust test= 1.38D+00 RLast= 5.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00090 0.01043 0.01259 0.01566 0.01704 Eigenvalues --- 0.02056 0.02085 0.02119 0.02136 0.02166 Eigenvalues --- 0.02306 0.04138 0.05662 0.06536 0.07169 Eigenvalues --- 0.07745 0.10286 0.11064 0.11910 0.12364 Eigenvalues --- 0.14693 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.19910 0.21181 0.22002 0.22652 0.23955 Eigenvalues --- 0.24415 0.24736 0.31197 0.32436 0.32487 Eigenvalues --- 0.32605 0.32657 0.33470 0.34834 0.34940 Eigenvalues --- 0.34952 0.35019 0.38816 0.40932 0.41150 Eigenvalues --- 0.44309 0.45356 0.45820 0.47060 0.50517 Eigenvalues --- 0.95484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.10200790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60743 -0.55855 -0.11567 0.07440 -0.00761 Iteration 1 RMS(Cart)= 0.00821846 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81768 0.00000 0.00006 -0.00018 -0.00013 2.81755 R2 2.09639 0.00011 -0.00016 0.00021 0.00006 2.09645 R3 3.44429 0.00004 -0.00047 -0.00008 -0.00056 3.44374 R4 2.09604 0.00002 -0.00026 -0.00008 -0.00034 2.09569 R5 2.65392 0.00005 -0.00013 -0.00003 -0.00017 2.65375 R6 2.66351 -0.00001 0.00000 -0.00023 -0.00023 2.66328 R7 2.84417 0.00000 0.00004 0.00000 0.00004 2.84421 R8 2.65766 0.00000 0.00007 -0.00011 -0.00004 2.65762 R9 2.10094 0.00005 -0.00032 0.00010 -0.00022 2.10073 R10 2.69760 -0.00012 -0.00003 -0.00016 -0.00018 2.69742 R11 2.09895 0.00004 0.00009 0.00010 0.00020 2.09915 R12 2.05769 -0.00001 0.00004 -0.00006 -0.00002 2.05767 R13 2.63262 -0.00002 0.00005 -0.00012 -0.00007 2.63255 R14 2.63315 -0.00003 0.00004 -0.00013 -0.00008 2.63307 R15 2.05953 0.00000 0.00002 -0.00003 -0.00001 2.05952 R16 2.64576 0.00002 0.00002 -0.00006 -0.00003 2.64573 R17 2.05649 0.00000 0.00001 -0.00002 0.00000 2.05648 R18 2.05757 0.00000 0.00000 -0.00003 -0.00003 2.05753 R19 3.19051 -0.00033 0.00234 0.00009 0.00244 3.19296 R20 2.76858 -0.00026 0.00003 -0.00024 -0.00021 2.76838 A1 1.91262 -0.00002 0.00004 -0.00009 -0.00004 1.91258 A2 1.99908 0.00000 -0.00090 -0.00106 -0.00200 1.99708 A3 1.92880 0.00002 0.00043 0.00047 0.00092 1.92972 A4 1.87332 0.00002 -0.00029 0.00028 0.00000 1.87332 A5 1.85315 0.00000 0.00000 0.00006 0.00006 1.85321 A6 1.89051 -0.00001 0.00076 0.00040 0.00118 1.89169 A7 2.15312 -0.00007 -0.00039 -0.00061 -0.00103 2.15209 A8 2.05080 0.00007 0.00025 0.00046 0.00074 2.05154 A9 2.07912 0.00000 0.00013 0.00015 0.00028 2.07940 A10 2.15655 -0.00002 0.00028 0.00025 0.00050 2.15705 A11 2.08714 0.00000 -0.00010 -0.00007 -0.00016 2.08698 A12 2.03919 0.00001 -0.00019 -0.00019 -0.00035 2.03884 A13 1.93127 -0.00005 0.00024 -0.00042 -0.00017 1.93110 A14 1.98993 0.00005 0.00082 0.00087 0.00167 1.99160 A15 1.95517 -0.00001 -0.00051 -0.00039 -0.00089 1.95427 A16 1.88858 0.00000 -0.00054 -0.00009 -0.00062 1.88796 A17 1.90851 0.00000 0.00035 -0.00004 0.00031 1.90881 A18 1.78371 0.00002 -0.00041 0.00009 -0.00032 1.78340 A19 2.08748 0.00000 0.00007 0.00001 0.00008 2.08757 A20 2.10943 -0.00002 -0.00003 -0.00011 -0.00014 2.10929 A21 2.08627 0.00001 -0.00004 0.00009 0.00005 2.08632 A22 2.10897 -0.00001 0.00002 -0.00004 -0.00002 2.10895 A23 2.08825 0.00001 0.00001 0.00000 0.00001 2.08826 A24 2.08596 0.00001 -0.00003 0.00005 0.00001 2.08598 A25 2.08903 0.00001 0.00003 0.00004 0.00007 2.08910 A26 2.09758 0.00000 -0.00005 -0.00001 -0.00007 2.09751 A27 2.09658 -0.00001 0.00003 -0.00003 0.00000 2.09658 A28 2.09266 0.00002 -0.00006 0.00003 -0.00003 2.09263 A29 2.09572 0.00000 -0.00001 0.00000 -0.00002 2.09571 A30 2.09480 -0.00001 0.00007 -0.00003 0.00005 2.09485 A31 2.04496 0.00006 0.00007 0.00015 0.00019 2.04515 A32 1.70728 0.00004 -0.00149 -0.00096 -0.00249 1.70479 A33 1.87274 -0.00004 0.00128 0.00062 0.00190 1.87464 A34 1.90859 0.00002 0.00024 0.00010 0.00035 1.90894 D1 -1.79080 0.00003 0.00801 0.00744 0.01545 -1.77535 D2 1.33183 0.00002 0.00774 0.00737 0.01511 1.34694 D3 0.31524 0.00003 0.00705 0.00702 0.01406 0.32930 D4 -2.84531 0.00003 0.00678 0.00695 0.01372 -2.83159 D5 2.45611 0.00003 0.00772 0.00714 0.01486 2.47097 D6 -0.70445 0.00002 0.00745 0.00707 0.01452 -0.68993 D7 -0.71865 -0.00001 -0.00686 -0.00650 -0.01334 -0.73199 D8 1.25619 0.00001 -0.00682 -0.00659 -0.01342 1.24277 D9 1.40899 -0.00003 -0.00760 -0.00709 -0.01469 1.39430 D10 -2.89936 0.00000 -0.00757 -0.00719 -0.01477 -2.91412 D11 -2.88010 -0.00003 -0.00737 -0.00668 -0.01404 -2.89414 D12 -0.90526 0.00000 -0.00734 -0.00677 -0.01411 -0.91937 D13 -0.03931 -0.00005 -0.00012 -0.00113 -0.00126 -0.04057 D14 3.12968 -0.00004 -0.00011 -0.00075 -0.00086 3.12881 D15 3.12154 -0.00004 0.00015 -0.00106 -0.00092 3.12062 D16 0.00734 -0.00004 0.00016 -0.00068 -0.00052 0.00681 D17 0.01661 0.00003 0.00032 0.00054 0.00086 0.01747 D18 -3.12855 0.00003 0.00040 0.00059 0.00099 -3.12756 D19 3.14007 0.00002 0.00006 0.00046 0.00052 3.14059 D20 -0.00509 0.00002 0.00014 0.00051 0.00065 -0.00444 D21 -1.82049 -0.00003 -0.00578 -0.00499 -0.01077 -1.83126 D22 0.31305 -0.00003 -0.00570 -0.00479 -0.01050 0.30255 D23 2.32807 0.00001 -0.00605 -0.00437 -0.01042 2.31766 D24 1.29440 -0.00003 -0.00579 -0.00536 -0.01115 1.28326 D25 -2.85524 -0.00004 -0.00572 -0.00516 -0.01088 -2.86612 D26 -0.84022 0.00001 -0.00606 -0.00474 -0.01080 -0.85102 D27 -0.00530 0.00002 -0.00029 0.00031 0.00003 -0.00527 D28 3.13438 0.00002 -0.00042 0.00000 -0.00042 3.13397 D29 -3.12131 0.00002 -0.00028 0.00066 0.00038 -3.12093 D30 0.01837 0.00003 -0.00042 0.00035 -0.00006 0.01831 D31 -0.92128 0.00004 0.00448 0.00418 0.00866 -0.91262 D32 1.23553 0.00001 0.00495 0.00418 0.00913 1.24466 D33 -3.03462 0.00002 0.00494 0.00414 0.00908 -3.02554 D34 0.00064 0.00001 -0.00031 0.00004 -0.00027 0.00037 D35 -3.13885 0.00000 -0.00031 0.00000 -0.00030 -3.13916 D36 3.13867 0.00001 -0.00023 0.00009 -0.00014 3.13853 D37 -0.00083 0.00000 -0.00023 0.00006 -0.00017 -0.00099 D38 0.00082 0.00001 0.00011 0.00025 0.00036 0.00118 D39 3.14100 0.00000 0.00000 -0.00010 -0.00010 3.14090 D40 -3.13886 0.00001 0.00025 0.00056 0.00080 -3.13806 D41 0.00131 0.00000 0.00014 0.00021 0.00035 0.00166 D42 0.00151 -0.00003 0.00019 -0.00042 -0.00023 0.00128 D43 3.14101 -0.00001 0.00018 -0.00039 -0.00020 3.14081 D44 -3.13866 -0.00002 0.00030 -0.00008 0.00022 -3.13844 D45 0.00083 -0.00001 0.00029 -0.00004 0.00025 0.00108 D46 1.06371 -0.00003 0.00150 0.00115 0.00264 1.06635 D47 -0.88221 -0.00001 0.00067 0.00086 0.00153 -0.88068 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.033309 0.001800 NO RMS Displacement 0.008221 0.001200 NO Predicted change in Energy=-2.089314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875917 -0.340178 -0.007802 2 6 0 -3.176146 0.297605 0.346705 3 6 0 -3.304282 1.657270 0.673742 4 6 0 -2.140260 2.608183 0.751940 5 1 0 -4.237249 -1.569723 0.071973 6 1 0 -1.810038 -0.463404 -1.108359 7 6 0 -4.327702 -0.514635 0.325461 8 6 0 -4.572888 2.180694 0.981139 9 1 0 -1.887253 2.831712 1.811093 10 6 0 -5.704957 1.368670 0.959196 11 6 0 -5.580466 0.013900 0.628639 12 1 0 -4.672672 3.234130 1.242080 13 1 0 -6.681379 1.784743 1.199524 14 1 0 -6.461429 -0.625680 0.610562 15 8 0 -0.959373 2.139032 0.101627 16 8 0 -0.322674 0.494214 1.981108 17 16 0 -0.406766 0.598726 0.522301 18 1 0 -1.812644 -1.360634 0.421771 19 1 0 -2.342812 3.558258 0.213188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490986 0.000000 3 C 2.548436 1.404301 0.000000 4 C 3.056128 2.564381 1.505091 0.000000 5 H 2.663463 2.165255 3.412629 4.723835 0.000000 6 H 1.109393 2.136024 3.147366 3.606163 2.916930 7 C 2.480474 1.409349 2.426079 3.836506 1.088875 8 C 3.821839 2.428872 1.406352 2.480515 3.873611 9 H 3.656418 3.198027 2.163527 1.111658 5.283904 10 C 4.303115 2.813754 2.434752 3.779738 3.402276 11 C 3.775462 2.437361 2.807795 4.310513 2.149876 12 H 4.707411 3.415328 2.163790 2.654272 4.963441 13 H 5.391233 3.901992 3.420158 4.636826 4.300881 14 H 4.635818 3.422742 3.896592 5.399108 2.475534 15 O 2.645470 2.892231 2.461302 1.427412 4.949769 16 O 2.657919 3.294273 3.457151 3.046857 4.819599 17 S 1.822348 2.791232 3.088535 2.663767 4.424655 18 H 1.108993 2.148146 3.375829 3.995980 2.458615 19 H 3.932510 3.368105 2.179516 1.110821 5.468549 6 7 8 9 10 6 H 0.000000 7 C 2.897774 0.000000 8 C 4.357820 2.784749 0.000000 9 H 4.403062 4.400106 2.885356 0.000000 10 C 4.775110 2.417703 1.393358 4.176253 0.000000 11 C 4.178649 1.393084 2.415464 4.793546 1.400059 12 H 5.233641 3.874588 1.089850 2.871285 2.150716 13 H 5.840416 3.404544 2.156434 4.945079 1.088244 14 H 4.961498 2.155552 3.402889 5.858150 2.161302 15 O 2.993388 4.293913 3.719243 2.064713 4.883590 16 O 3.560069 4.449628 4.680648 2.817926 5.547788 17 S 2.399238 4.080693 4.479925 2.973055 5.371641 18 H 1.773789 2.655279 4.524693 4.417187 4.784143 19 H 4.266627 4.532202 2.731422 1.813479 4.081035 11 12 13 14 15 11 C 0.000000 12 H 3.401511 0.000000 13 H 2.161898 2.477385 0.000000 14 H 1.088800 4.300767 2.491062 0.000000 15 O 5.113553 4.035897 5.837145 6.178614 0.000000 16 O 5.450160 5.193822 6.535248 6.388808 2.577452 17 S 5.207735 5.065708 6.421530 6.177856 1.689640 18 H 4.016045 5.473986 5.848323 4.710308 3.616383 19 H 4.818451 2.567475 4.789716 5.884407 1.985083 16 17 18 19 16 O 0.000000 17 S 1.464962 0.000000 18 H 2.844645 2.413647 0.000000 19 H 4.073680 3.550023 4.951776 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 0.720828 -1.361342 -0.478325 2 6 0 -0.566240 -0.657359 -0.212050 3 6 0 -0.669449 0.736821 -0.079112 4 6 0 0.510855 1.668739 -0.140032 5 1 0 -1.660277 -2.525884 -0.217143 6 1 0 0.777680 -1.639258 -1.550837 7 6 0 -1.731390 -1.444212 -0.114306 8 6 0 -1.927117 1.320420 0.156494 9 1 0 0.774261 2.034534 0.876133 10 6 0 -3.072784 0.533340 0.253440 11 6 0 -2.973159 -0.856424 0.116342 12 1 0 -2.007541 2.401669 0.266979 13 1 0 -4.040542 0.996120 0.436617 14 1 0 -3.864839 -1.476656 0.191873 15 8 0 1.679565 1.092174 -0.722435 16 8 0 2.300391 -0.282871 1.367322 17 16 0 2.208862 -0.383104 -0.091338 18 1 0 0.769658 -2.312192 0.090327 19 1 0 0.320895 2.537004 -0.806332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1741004 0.7306422 0.6096684 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 342.9097457337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000489 0.000507 0.000137 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779907839343E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000036328 0.000015865 0.000076497 2 6 0.000007387 -0.000178925 -0.000042538 3 6 0.000014462 0.000133731 0.000039743 4 6 0.000160836 -0.000068950 -0.000271882 5 1 0.000005022 0.000001834 0.000012144 6 1 -0.000009758 0.000008633 -0.000125664 7 6 -0.000034265 -0.000060804 0.000029741 8 6 -0.000025823 0.000041195 0.000056105 9 1 -0.000019635 0.000028830 0.000100896 10 6 -0.000026573 0.000023816 0.000015481 11 6 -0.000017212 -0.000018759 0.000003801 12 1 -0.000004994 0.000012096 -0.000031116 13 1 -0.000011844 0.000001987 -0.000026570 14 1 -0.000007424 -0.000000145 0.000017967 15 8 0.000176050 -0.000626981 0.000334347 16 8 -0.000061231 -0.000012617 -0.000315131 17 16 -0.000129529 0.000703588 0.000121835 18 1 0.000038344 -0.000047755 -0.000015445 19 1 -0.000017487 0.000043362 0.000019790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703588 RMS 0.000155664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683525 RMS 0.000088045 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.51D-06 DEPred=-2.09D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 5.0454D-01 1.7630D-01 Trust test= 1.68D+00 RLast= 5.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00842 0.01238 0.01537 0.01707 Eigenvalues --- 0.02057 0.02086 0.02120 0.02138 0.02169 Eigenvalues --- 0.02309 0.04157 0.05670 0.06541 0.07206 Eigenvalues --- 0.07746 0.10275 0.11043 0.11938 0.12326 Eigenvalues --- 0.14971 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.19980 0.21204 0.22002 0.22656 0.23975 Eigenvalues --- 0.24424 0.24741 0.31246 0.32480 0.32516 Eigenvalues --- 0.32606 0.32762 0.33499 0.34836 0.34941 Eigenvalues --- 0.34955 0.35021 0.39695 0.41139 0.41158 Eigenvalues --- 0.44312 0.45800 0.45950 0.47354 0.66891 Eigenvalues --- 1.00873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.06457737D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.65604 -2.96074 -1.19977 1.55321 -0.04874 Iteration 1 RMS(Cart)= 0.02052665 RMS(Int)= 0.00025060 Iteration 2 RMS(Cart)= 0.00030602 RMS(Int)= 0.00005037 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81755 0.00003 -0.00024 0.00006 -0.00020 2.81735 R2 2.09645 0.00012 0.00065 -0.00026 0.00039 2.09684 R3 3.44374 0.00008 -0.00082 0.00014 -0.00070 3.44304 R4 2.09569 0.00004 -0.00043 -0.00027 -0.00070 2.09499 R5 2.65375 0.00015 -0.00002 0.00023 0.00017 2.65391 R6 2.66328 0.00006 -0.00033 0.00006 -0.00029 2.66300 R7 2.84421 0.00004 0.00025 0.00012 0.00038 2.84459 R8 2.65762 0.00006 0.00003 0.00009 0.00012 2.65774 R9 2.10073 0.00010 -0.00009 0.00011 0.00002 2.10075 R10 2.69742 -0.00012 -0.00062 0.00000 -0.00060 2.69682 R11 2.09915 0.00003 0.00052 -0.00007 0.00045 2.09960 R12 2.05767 0.00000 -0.00006 0.00002 -0.00004 2.05763 R13 2.63255 0.00005 -0.00012 0.00026 0.00015 2.63270 R14 2.63307 0.00004 -0.00017 0.00025 0.00009 2.63316 R15 2.05952 0.00000 -0.00002 0.00002 0.00000 2.05952 R16 2.64573 0.00006 0.00006 0.00001 0.00009 2.64582 R17 2.05648 0.00001 0.00000 0.00004 0.00004 2.05652 R18 2.05753 0.00001 -0.00007 0.00005 -0.00001 2.05752 R19 3.19296 -0.00068 0.00269 -0.00035 0.00238 3.19533 R20 2.76838 -0.00032 -0.00081 -0.00006 -0.00087 2.76750 A1 1.91258 -0.00001 -0.00026 -0.00002 -0.00023 1.91236 A2 1.99708 -0.00003 -0.00384 -0.00140 -0.00545 1.99163 A3 1.92972 0.00005 0.00198 0.00101 0.00306 1.93277 A4 1.87332 0.00002 0.00031 0.00007 0.00041 1.87373 A5 1.85321 -0.00001 0.00014 -0.00007 0.00005 1.85326 A6 1.89169 -0.00001 0.00190 0.00046 0.00245 1.89414 A7 2.15209 -0.00011 -0.00241 -0.00057 -0.00316 2.14893 A8 2.05154 0.00012 0.00182 0.00054 0.00250 2.05404 A9 2.07940 -0.00001 0.00058 0.00002 0.00063 2.08003 A10 2.15705 -0.00003 0.00082 0.00036 0.00104 2.15809 A11 2.08698 0.00000 -0.00030 -0.00007 -0.00035 2.08663 A12 2.03884 0.00003 -0.00054 -0.00031 -0.00073 2.03811 A13 1.93110 -0.00007 -0.00109 -0.00020 -0.00127 1.92983 A14 1.99160 0.00005 0.00368 0.00068 0.00423 1.99583 A15 1.95427 0.00001 -0.00164 0.00024 -0.00136 1.95291 A16 1.88796 -0.00001 -0.00090 -0.00086 -0.00173 1.88623 A17 1.90881 -0.00001 0.00018 0.00004 0.00020 1.90902 A18 1.78340 0.00004 -0.00020 0.00009 -0.00006 1.78333 A19 2.08757 0.00001 0.00020 -0.00005 0.00016 2.08773 A20 2.10929 -0.00002 -0.00038 0.00003 -0.00039 2.10890 A21 2.08632 0.00001 0.00019 0.00002 0.00023 2.08655 A22 2.10895 -0.00002 -0.00012 0.00005 -0.00010 2.10885 A23 2.08826 0.00001 0.00005 -0.00001 0.00005 2.08831 A24 2.08598 0.00001 0.00007 -0.00004 0.00005 2.08603 A25 2.08910 0.00002 0.00019 0.00000 0.00020 2.08930 A26 2.09751 0.00000 -0.00013 0.00006 -0.00007 2.09744 A27 2.09658 -0.00002 -0.00006 -0.00007 -0.00013 2.09645 A28 2.09263 0.00003 0.00005 -0.00003 0.00002 2.09265 A29 2.09571 0.00000 -0.00004 0.00008 0.00004 2.09574 A30 2.09485 -0.00002 0.00000 -0.00005 -0.00006 2.09479 A31 2.04515 0.00010 0.00109 0.00084 0.00184 2.04699 A32 1.70479 0.00011 -0.00417 -0.00103 -0.00540 1.69939 A33 1.87464 -0.00011 0.00287 0.00048 0.00335 1.87799 A34 1.90894 0.00002 0.00088 0.00066 0.00159 1.91053 D1 -1.77535 0.00002 0.03127 0.00863 0.03990 -1.73545 D2 1.34694 0.00001 0.03044 0.00779 0.03824 1.38518 D3 0.32930 0.00001 0.02886 0.00776 0.03657 0.36587 D4 -2.83159 0.00000 0.02803 0.00692 0.03491 -2.79668 D5 2.47097 0.00001 0.03009 0.00813 0.03817 2.50914 D6 -0.68993 0.00000 0.02926 0.00729 0.03652 -0.65341 D7 -0.73199 -0.00001 -0.02555 -0.00700 -0.03252 -0.76452 D8 1.24277 0.00002 -0.02546 -0.00656 -0.03202 1.21075 D9 1.39430 -0.00004 -0.02815 -0.00788 -0.03603 1.35826 D10 -2.91412 0.00000 -0.02806 -0.00744 -0.03554 -2.94966 D11 -2.89414 -0.00004 -0.02689 -0.00769 -0.03455 -2.92869 D12 -0.91937 -0.00001 -0.02680 -0.00725 -0.03405 -0.95343 D13 -0.04057 -0.00007 -0.00527 -0.00103 -0.00631 -0.04688 D14 3.12881 -0.00006 -0.00436 -0.00001 -0.00438 3.12443 D15 3.12062 -0.00006 -0.00444 -0.00018 -0.00465 3.11597 D16 0.00681 -0.00004 -0.00354 0.00083 -0.00272 0.00410 D17 0.01747 0.00003 0.00302 0.00072 0.00375 0.02122 D18 -3.12756 0.00004 0.00365 0.00036 0.00403 -3.12354 D19 3.14059 0.00002 0.00220 -0.00008 0.00212 -3.14048 D20 -0.00444 0.00003 0.00283 -0.00045 0.00239 -0.00205 D21 -1.83126 -0.00003 -0.01985 -0.00534 -0.02517 -1.85642 D22 0.30255 -0.00006 -0.01920 -0.00613 -0.02534 0.27721 D23 2.31766 0.00002 -0.01815 -0.00540 -0.02357 2.29409 D24 1.28326 -0.00004 -0.02073 -0.00632 -0.02705 1.25621 D25 -2.86612 -0.00008 -0.02007 -0.00712 -0.02722 -2.89334 D26 -0.85102 0.00001 -0.01903 -0.00639 -0.02545 -0.87646 D27 -0.00527 0.00003 0.00133 -0.00028 0.00105 -0.00422 D28 3.13397 0.00003 0.00103 -0.00033 0.00071 3.13467 D29 -3.12093 0.00004 0.00215 0.00066 0.00283 -3.11810 D30 0.01831 0.00004 0.00185 0.00061 0.00248 0.02079 D31 -0.91262 0.00006 0.01783 0.00530 0.02316 -0.88946 D32 1.24466 -0.00001 0.01828 0.00485 0.02312 1.26778 D33 -3.02554 -0.00001 0.01803 0.00460 0.02265 -3.00289 D34 0.00037 0.00001 0.00015 -0.00050 -0.00035 0.00002 D35 -3.13916 0.00000 -0.00090 0.00072 -0.00018 -3.13934 D36 3.13853 0.00002 0.00079 -0.00087 -0.00008 3.13845 D37 -0.00099 0.00001 -0.00026 0.00035 0.00009 -0.00090 D38 0.00118 0.00001 0.00168 -0.00067 0.00100 0.00219 D39 3.14090 0.00001 0.00029 0.00039 0.00068 3.14158 D40 -3.13806 0.00001 0.00197 -0.00063 0.00135 -3.13671 D41 0.00166 0.00000 0.00059 0.00043 0.00103 0.00269 D42 0.00128 -0.00003 -0.00241 0.00106 -0.00135 -0.00007 D43 3.14081 -0.00002 -0.00136 -0.00016 -0.00152 3.13929 D44 -3.13844 -0.00003 -0.00103 0.00000 -0.00103 -3.13947 D45 0.00108 -0.00001 0.00002 -0.00122 -0.00120 -0.00011 D46 1.06635 -0.00003 0.00333 0.00107 0.00431 1.07065 D47 -0.88068 0.00004 0.00173 0.00080 0.00252 -0.87816 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.086911 0.001800 NO RMS Displacement 0.020546 0.001200 NO Predicted change in Energy=-1.244836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874764 -0.335577 -0.020586 2 6 0 -3.174871 0.296957 0.343199 3 6 0 -3.302175 1.657311 0.668069 4 6 0 -2.138788 2.609675 0.741787 5 1 0 -4.234432 -1.573122 0.081985 6 1 0 -1.799824 -0.422848 -1.124206 7 6 0 -4.325026 -0.517200 0.331832 8 6 0 -4.569878 2.180343 0.980099 9 1 0 -1.901037 2.854737 1.799719 10 6 0 -5.701148 1.366947 0.965995 11 6 0 -5.576799 0.011011 0.639994 12 1 0 -4.669509 3.234355 1.238757 13 1 0 -6.676953 1.782833 1.209225 14 1 0 -6.457050 -0.629707 0.629504 15 8 0 -0.946784 2.131842 0.119374 16 8 0 -0.363586 0.478843 2.011924 17 16 0 -0.411950 0.587268 0.552245 18 1 0 -1.816585 -1.369284 0.375780 19 1 0 -2.335750 3.548501 0.181191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490877 0.000000 3 C 2.546242 1.404389 0.000000 4 C 3.053757 2.565347 1.505291 0.000000 5 H 2.666471 2.165201 3.412959 4.724706 0.000000 6 H 1.109599 2.135919 3.129915 3.576733 2.950482 7 C 2.482129 1.409198 2.426474 3.837323 1.088853 8 C 3.820323 2.428751 1.406413 2.480186 3.873969 9 H 3.673188 3.207233 2.162788 1.111667 5.291623 10 C 4.302690 2.813331 2.434778 3.779558 3.402460 11 C 3.776447 2.437029 2.808025 4.310840 2.150070 12 H 4.705418 3.415300 2.163875 2.653630 4.963793 13 H 5.390836 3.901591 3.420195 4.636498 4.301048 14 H 4.637507 3.422481 3.896816 5.399407 2.475851 15 O 2.639866 2.895043 2.464572 1.427093 4.953461 16 O 2.660458 3.274301 3.439482 3.050415 4.787345 17 S 1.821979 2.785985 3.084122 2.666088 4.415858 18 H 1.108621 2.149968 3.384182 4.008727 2.444145 19 H 3.916540 3.361980 2.178905 1.111060 5.463136 6 7 8 9 10 6 H 0.000000 7 C 2.916436 0.000000 8 C 4.344871 2.785129 0.000000 9 H 4.393421 4.404586 2.872159 0.000000 10 C 4.774164 2.417826 1.393408 4.165269 0.000000 11 C 4.191203 1.393165 2.415691 4.789882 1.400107 12 H 5.214769 3.874964 1.089849 2.850127 2.150789 13 H 5.839206 3.404634 2.156450 4.930217 1.088264 14 H 4.980768 2.155642 3.403046 5.853889 2.161305 15 O 2.966582 4.298265 3.724247 2.063186 4.889357 16 O 3.565269 4.416766 4.653242 2.837897 5.511104 17 S 2.399379 4.071928 4.473178 2.985798 5.362342 18 H 1.773691 2.649576 4.532734 4.458373 4.788021 19 H 4.214604 4.528779 2.738875 1.813813 4.086686 11 12 13 14 15 11 C 0.000000 12 H 3.401711 0.000000 13 H 2.161878 2.477422 0.000000 14 H 1.088794 4.300869 2.490941 0.000000 15 O 5.119181 4.040698 5.843323 6.184612 0.000000 16 O 5.410975 5.170261 6.496408 6.345887 2.579587 17 S 5.197638 5.060156 6.411807 6.166866 1.690897 18 H 4.014254 5.484286 5.852662 4.705876 3.616653 19 H 4.819619 2.581388 4.797967 5.885875 1.984936 16 17 18 19 16 O 0.000000 17 S 1.464499 0.000000 18 H 2.864219 2.415002 0.000000 19 H 4.082133 3.550717 4.948940 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 0.723743 -1.353378 -0.508067 2 6 0 -0.563035 -0.655355 -0.225785 3 6 0 -0.666049 0.738551 -0.088945 4 6 0 0.512815 1.672373 -0.153420 5 1 0 -1.654189 -2.525506 -0.222371 6 1 0 0.787779 -1.591672 -1.589883 7 6 0 -1.725950 -1.443996 -0.118505 8 6 0 -1.922603 1.320505 0.156817 9 1 0 0.763516 2.055470 0.859590 10 6 0 -3.066648 0.531926 0.261161 11 6 0 -2.966528 -0.857708 0.122615 12 1 0 -2.003354 2.401477 0.269729 13 1 0 -4.033635 0.993456 0.451538 14 1 0 -3.856839 -1.478976 0.205352 15 8 0 1.691720 1.094108 -0.712339 16 8 0 2.265053 -0.294752 1.384474 17 16 0 2.205824 -0.385722 -0.075996 18 1 0 0.769017 -2.324161 0.025385 19 1 0 0.325868 2.529099 -0.835714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625506 0.7335301 0.6124793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0141053342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001656 0.001310 0.000321 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779987537079E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.000142574 -0.000092171 0.000055548 2 6 0.000014316 -0.000196433 -0.000085564 3 6 -0.000004602 0.000137884 0.000092702 4 6 -0.000005756 0.000042893 -0.000299558 5 1 0.000003337 0.000008857 0.000002143 6 1 -0.000005717 -0.000005121 -0.000067230 7 6 -0.000010555 -0.000001434 0.000011009 8 6 0.000030047 0.000007607 0.000058490 9 1 0.000000685 0.000033650 0.000104044 10 6 -0.000014183 -0.000015376 -0.000017498 11 6 0.000004745 0.000024202 0.000033682 12 1 -0.000008939 0.000002286 -0.000031746 13 1 0.000000059 -0.000001029 -0.000016511 14 1 -0.000001767 0.000001141 0.000008672 15 8 0.000305292 -0.000934375 0.000395816 16 8 -0.000075884 -0.000050106 -0.000206087 17 16 -0.000133239 0.001048890 -0.000085639 18 1 0.000037729 -0.000010504 -0.000004747 19 1 0.000007007 -0.000000861 0.000052474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048890 RMS 0.000210502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936980 RMS 0.000106720 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.97D-06 DEPred=-1.24D-06 R= 6.40D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3739D-01 Trust test= 6.40D+00 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00743 0.01252 0.01534 0.01704 Eigenvalues --- 0.02057 0.02086 0.02120 0.02136 0.02168 Eigenvalues --- 0.02319 0.04186 0.05648 0.06551 0.07213 Eigenvalues --- 0.07758 0.10230 0.11004 0.11958 0.12319 Eigenvalues --- 0.15092 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.20037 0.21227 0.22001 0.22656 0.24007 Eigenvalues --- 0.24450 0.24746 0.31236 0.32471 0.32552 Eigenvalues --- 0.32605 0.32824 0.33649 0.34839 0.34941 Eigenvalues --- 0.34956 0.35024 0.40138 0.41139 0.41355 Eigenvalues --- 0.44358 0.45816 0.46169 0.48410 0.70180 Eigenvalues --- 0.95856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.44853924D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10035 -1.90027 0.00090 1.12344 -0.32442 Iteration 1 RMS(Cart)= 0.01359777 RMS(Int)= 0.00010540 Iteration 2 RMS(Cart)= 0.00013166 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81735 -0.00002 -0.00029 -0.00009 -0.00038 2.81697 R2 2.09684 0.00007 0.00050 -0.00020 0.00030 2.09714 R3 3.44304 0.00014 0.00016 0.00039 0.00056 3.44360 R4 2.09499 0.00001 -0.00023 -0.00029 -0.00052 2.09447 R5 2.65391 0.00014 0.00036 0.00011 0.00047 2.65438 R6 2.66300 -0.00001 -0.00020 -0.00021 -0.00041 2.66259 R7 2.84459 0.00000 0.00025 -0.00014 0.00010 2.84469 R8 2.65774 -0.00001 0.00001 -0.00016 -0.00014 2.65759 R9 2.10075 0.00011 0.00048 0.00000 0.00048 2.10122 R10 2.69682 -0.00003 -0.00054 0.00027 -0.00027 2.69654 R11 2.09960 -0.00003 0.00023 -0.00022 0.00001 2.09961 R12 2.05763 -0.00001 -0.00008 0.00000 -0.00008 2.05756 R13 2.63270 0.00002 0.00012 -0.00006 0.00007 2.63277 R14 2.63316 0.00001 0.00008 -0.00005 0.00004 2.63319 R15 2.05952 0.00000 -0.00002 -0.00002 -0.00004 2.05947 R16 2.64582 0.00000 0.00006 -0.00018 -0.00012 2.64570 R17 2.05652 0.00000 0.00002 -0.00003 -0.00001 2.05651 R18 2.05752 0.00000 0.00001 -0.00002 -0.00001 2.05751 R19 3.19533 -0.00094 -0.00186 -0.00046 -0.00232 3.19302 R20 2.76750 -0.00020 -0.00082 0.00008 -0.00074 2.76676 A1 1.91236 0.00001 -0.00037 0.00027 -0.00009 1.91227 A2 1.99163 -0.00007 -0.00316 -0.00083 -0.00399 1.98765 A3 1.93277 0.00005 0.00212 0.00032 0.00243 1.93520 A4 1.87373 0.00001 0.00067 -0.00009 0.00056 1.87429 A5 1.85326 -0.00001 -0.00001 0.00001 0.00001 1.85327 A6 1.89414 0.00001 0.00091 0.00037 0.00129 1.89543 A7 2.14893 -0.00010 -0.00214 -0.00012 -0.00226 2.14667 A8 2.05404 0.00011 0.00179 0.00015 0.00195 2.05599 A9 2.08003 -0.00002 0.00032 -0.00002 0.00030 2.08033 A10 2.15809 -0.00002 0.00041 0.00030 0.00070 2.15879 A11 2.08663 0.00001 -0.00015 -0.00004 -0.00019 2.08644 A12 2.03811 0.00002 -0.00031 -0.00025 -0.00055 2.03756 A13 1.92983 -0.00005 -0.00150 0.00013 -0.00137 1.92846 A14 1.99583 0.00002 0.00240 0.00038 0.00276 1.99859 A15 1.95291 0.00004 -0.00017 0.00002 -0.00015 1.95276 A16 1.88623 -0.00004 -0.00089 -0.00055 -0.00143 1.88480 A17 1.90902 -0.00002 -0.00037 0.00010 -0.00027 1.90874 A18 1.78333 0.00005 0.00060 -0.00011 0.00049 1.78382 A19 2.08773 0.00000 0.00002 0.00001 0.00004 2.08776 A20 2.10890 -0.00001 -0.00027 0.00003 -0.00024 2.10866 A21 2.08655 0.00001 0.00025 -0.00005 0.00020 2.08675 A22 2.10885 -0.00001 -0.00011 0.00002 -0.00010 2.10875 A23 2.08831 0.00001 0.00003 0.00008 0.00010 2.08841 A24 2.08603 0.00000 0.00008 -0.00009 -0.00001 2.08602 A25 2.08930 0.00001 0.00013 0.00001 0.00014 2.08943 A26 2.09744 0.00000 0.00004 -0.00007 -0.00003 2.09741 A27 2.09645 -0.00001 -0.00017 0.00006 -0.00011 2.09634 A28 2.09265 0.00003 0.00009 0.00000 0.00009 2.09274 A29 2.09574 -0.00001 0.00007 -0.00007 0.00000 2.09575 A30 2.09479 -0.00002 -0.00017 0.00007 -0.00009 2.09470 A31 2.04699 0.00013 0.00208 0.00096 0.00304 2.05003 A32 1.69939 0.00014 -0.00210 -0.00046 -0.00256 1.69683 A33 1.87799 -0.00017 0.00068 -0.00003 0.00065 1.87863 A34 1.91053 0.00002 0.00142 0.00059 0.00200 1.91253 D1 -1.73545 0.00000 0.02246 0.00348 0.02593 -1.70952 D2 1.38518 -0.00001 0.02094 0.00437 0.02530 1.41049 D3 0.36587 -0.00003 0.02093 0.00299 0.02391 0.38978 D4 -2.79668 -0.00004 0.01941 0.00388 0.02328 -2.77340 D5 2.50914 -0.00002 0.02144 0.00311 0.02454 2.53368 D6 -0.65341 -0.00003 0.01992 0.00400 0.02392 -0.62949 D7 -0.76452 0.00000 -0.01650 -0.00312 -0.01964 -0.78416 D8 1.21075 0.00003 -0.01564 -0.00268 -0.01832 1.19243 D9 1.35826 -0.00003 -0.01851 -0.00338 -0.02191 1.33636 D10 -2.94966 0.00000 -0.01764 -0.00294 -0.02058 -2.97024 D11 -2.92869 -0.00003 -0.01773 -0.00323 -0.02097 -2.94967 D12 -0.95343 0.00000 -0.01686 -0.00279 -0.01965 -0.97308 D13 -0.04688 -0.00006 -0.00664 0.00127 -0.00538 -0.05225 D14 3.12443 -0.00005 -0.00444 0.00042 -0.00402 3.12041 D15 3.11597 -0.00005 -0.00512 0.00037 -0.00476 3.11121 D16 0.00410 -0.00004 -0.00292 -0.00048 -0.00341 0.00069 D17 0.02122 0.00002 0.00367 -0.00084 0.00283 0.02405 D18 -3.12354 0.00004 0.00355 -0.00057 0.00299 -3.12055 D19 -3.14048 0.00001 0.00218 0.00001 0.00220 -3.13828 D20 -0.00205 0.00002 0.00207 0.00028 0.00235 0.00031 D21 -1.85642 -0.00002 -0.01161 -0.00493 -0.01653 -1.87295 D22 0.27721 -0.00010 -0.01218 -0.00528 -0.01746 0.25975 D23 2.29409 0.00001 -0.00995 -0.00516 -0.01510 2.27898 D24 1.25621 -0.00004 -0.01374 -0.00410 -0.01784 1.23837 D25 -2.89334 -0.00011 -0.01431 -0.00445 -0.01877 -2.91211 D26 -0.87646 0.00000 -0.01208 -0.00433 -0.01641 -0.89288 D27 -0.00422 0.00003 0.00168 -0.00001 0.00166 -0.00256 D28 3.13467 0.00003 0.00161 0.00045 0.00206 3.13673 D29 -3.11810 0.00004 0.00371 -0.00081 0.00290 -3.11520 D30 0.02079 0.00004 0.00364 -0.00035 0.00330 0.02409 D31 -0.88946 0.00007 0.01354 0.00417 0.01771 -0.87175 D32 1.26778 -0.00001 0.01258 0.00418 0.01676 1.28454 D33 -3.00289 -0.00002 0.01209 0.00402 0.01612 -2.98678 D34 0.00002 0.00001 0.00009 0.00042 0.00051 0.00053 D35 -3.13934 -0.00001 0.00067 -0.00062 0.00005 -3.13929 D36 3.13845 0.00003 -0.00003 0.00069 0.00066 3.13911 D37 -0.00090 0.00001 0.00056 -0.00035 0.00020 -0.00070 D38 0.00219 0.00001 0.00049 0.00072 0.00121 0.00339 D39 3.14158 0.00000 0.00084 -0.00010 0.00074 -3.14087 D40 -3.13671 0.00001 0.00056 0.00025 0.00081 -3.13589 D41 0.00269 0.00000 0.00090 -0.00056 0.00034 0.00303 D42 -0.00007 -0.00003 -0.00137 -0.00091 -0.00229 -0.00236 D43 3.13929 -0.00001 -0.00196 0.00012 -0.00183 3.13745 D44 -3.13947 -0.00002 -0.00172 -0.00010 -0.00182 -3.14129 D45 -0.00011 0.00000 -0.00230 0.00094 -0.00136 -0.00148 D46 1.07065 -0.00004 0.00009 -0.00010 -0.00001 1.07064 D47 -0.87816 0.00008 -0.00014 -0.00003 -0.00017 -0.87833 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.058362 0.001800 NO RMS Displacement 0.013608 0.001200 NO Predicted change in Energy=-7.637335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874168 -0.332082 -0.029692 2 6 0 -3.174099 0.296520 0.340662 3 6 0 -3.300977 1.657505 0.664120 4 6 0 -2.138046 2.610662 0.735836 5 1 0 -4.232215 -1.575614 0.090248 6 1 0 -1.793731 -0.395998 -1.134683 7 6 0 -4.323064 -0.519011 0.336926 8 6 0 -4.568115 2.180400 0.978330 9 1 0 -1.911512 2.869493 1.793216 10 6 0 -5.698732 1.365987 0.969691 11 6 0 -5.574114 0.008990 0.648524 12 1 0 -4.667982 3.235093 1.234006 13 1 0 -6.674285 1.781882 1.213894 14 1 0 -6.453714 -0.632683 0.644050 15 8 0 -0.938185 2.126985 0.133694 16 8 0 -0.390044 0.465559 2.029976 17 16 0 -0.415682 0.580676 0.570626 18 1 0 -1.818170 -1.373703 0.344896 19 1 0 -2.330073 3.542223 0.161567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490678 0.000000 3 C 2.544723 1.404636 0.000000 4 C 3.052115 2.566090 1.505344 0.000000 5 H 2.668547 2.164995 3.413149 4.725170 0.000000 6 H 1.109757 2.135799 3.118390 3.557724 2.972903 7 C 2.483231 1.408980 2.426713 3.837744 1.088813 8 C 3.819165 2.428767 1.406338 2.479751 3.874166 9 H 3.684355 3.213134 2.162033 1.111919 5.295729 10 C 4.302265 2.813043 2.434663 3.779204 3.402515 11 C 3.777023 2.436704 2.808023 4.310787 2.150194 12 H 4.703941 3.415401 2.163853 2.653048 4.963968 13 H 5.390405 3.901300 3.420077 4.636041 4.301054 14 H 4.638591 3.422183 3.896808 5.399324 2.476060 15 O 2.636242 2.897024 2.466688 1.426950 4.955982 16 O 2.661032 3.260877 3.429261 3.054796 4.763529 17 S 1.822276 2.782533 3.081108 2.667335 4.409793 18 H 1.108344 2.151326 3.389519 4.016257 2.435822 19 H 3.905722 3.358428 2.178848 1.111065 5.460356 6 7 8 9 10 6 H 0.000000 7 C 2.928871 0.000000 8 C 4.335881 2.785367 0.000000 9 H 4.387471 4.406623 2.862941 0.000000 10 C 4.773051 2.417865 1.393426 4.157133 0.000000 11 C 4.199421 1.393199 2.415746 4.786173 1.400043 12 H 5.201618 3.875180 1.089826 2.836284 2.150782 13 H 5.837704 3.404618 2.156446 4.919606 1.088259 14 H 4.993531 2.155671 3.403038 5.849566 2.161186 15 O 2.950624 4.301163 3.727285 2.062207 4.892935 16 O 3.567588 4.393682 4.637125 2.854789 5.487909 17 S 2.400206 4.065901 4.468561 2.995149 5.355985 18 H 1.773599 2.646707 4.538181 4.484535 4.791141 19 H 4.180612 4.527293 2.744175 1.813846 4.091079 11 12 13 14 15 11 C 0.000000 12 H 3.401706 0.000000 13 H 2.161751 2.477394 0.000000 14 H 1.088789 4.300765 2.490682 0.000000 15 O 5.122772 4.043511 5.847117 6.188481 0.000000 16 O 5.384371 5.157970 6.472278 6.316251 2.580055 17 S 5.190598 5.056487 6.405216 6.159177 1.689672 18 H 4.013869 5.491170 5.856170 4.703921 3.615770 19 H 4.821272 2.590420 4.803996 5.887873 1.985202 16 17 18 19 16 O 0.000000 17 S 1.464107 0.000000 18 H 2.874356 2.416096 0.000000 19 H 4.089074 3.550068 4.945905 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 0.725769 -1.347214 -0.528606 2 6 0 -0.560855 -0.653938 -0.235200 3 6 0 -0.664129 0.739888 -0.095247 4 6 0 0.513587 1.675186 -0.160532 5 1 0 -1.649302 -2.525404 -0.225212 6 1 0 0.794218 -1.559142 -1.615786 7 6 0 -1.721871 -1.444020 -0.121019 8 6 0 -1.920107 1.320402 0.156365 9 1 0 0.754501 2.068958 0.851035 10 6 0 -3.062810 0.530477 0.265394 11 6 0 -2.961713 -0.859056 0.127197 12 1 0 -2.001632 2.401238 0.269802 13 1 0 -4.029549 0.990917 0.459606 14 1 0 -3.850815 -1.481305 0.215323 15 8 0 1.700014 1.096243 -0.702196 16 8 0 2.242124 -0.306228 1.394439 17 16 0 2.203659 -0.386264 -0.066973 18 1 0 0.769913 -2.330377 -0.018832 19 1 0 0.329799 2.524866 -0.852436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1555921 0.7355156 0.6143017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0927789834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001512 0.000874 0.000157 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780045608356E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108144 -0.000116146 -0.000022755 2 6 0.000049233 -0.000058729 -0.000026575 3 6 0.000021962 0.000044492 0.000042345 4 6 -0.000121848 0.000095785 -0.000106555 5 1 -0.000003553 -0.000008683 -0.000008135 6 1 0.000011019 -0.000012101 0.000012224 7 6 0.000024463 -0.000010857 -0.000016055 8 6 0.000048165 0.000034660 0.000021381 9 1 0.000025112 0.000023426 0.000018243 10 6 -0.000052295 -0.000035643 0.000015129 11 6 -0.000051664 0.000026045 -0.000001482 12 1 -0.000009090 0.000004944 0.000000256 13 1 -0.000001398 0.000005536 0.000000817 14 1 -0.000002781 -0.000008913 0.000003471 15 8 0.000233118 -0.000531699 0.000218804 16 8 -0.000025971 -0.000066191 0.000018761 17 16 -0.000068357 0.000626955 -0.000190743 18 1 0.000015462 0.000018929 0.000010825 19 1 0.000016569 -0.000031810 0.000010043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626955 RMS 0.000126584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506341 RMS 0.000058387 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.81D-06 DEPred=-7.64D-07 R= 7.60D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 7.3559D-01 2.8264D-01 Trust test= 7.60D+00 RLast= 9.42D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00776 0.01249 0.01522 0.01738 Eigenvalues --- 0.02053 0.02087 0.02121 0.02136 0.02181 Eigenvalues --- 0.02319 0.04209 0.05578 0.06569 0.07256 Eigenvalues --- 0.07741 0.10199 0.10980 0.11939 0.12354 Eigenvalues --- 0.13777 0.15999 0.16000 0.16004 0.16012 Eigenvalues --- 0.20046 0.21267 0.22001 0.22663 0.23765 Eigenvalues --- 0.24246 0.24604 0.31239 0.31444 0.32510 Eigenvalues --- 0.32586 0.32749 0.33417 0.33878 0.34842 Eigenvalues --- 0.34945 0.34969 0.35029 0.40463 0.41155 Eigenvalues --- 0.41603 0.44363 0.45824 0.46253 0.49720 Eigenvalues --- 0.91119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.34118645D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01232 -1.41050 -0.35589 1.37735 -0.62329 Iteration 1 RMS(Cart)= 0.00540576 RMS(Int)= 0.00003125 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81697 0.00000 -0.00010 -0.00014 -0.00022 2.81675 R2 2.09714 -0.00001 -0.00006 0.00002 -0.00004 2.09709 R3 3.44360 0.00010 0.00081 0.00014 0.00096 3.44457 R4 2.09447 -0.00001 -0.00026 -0.00006 -0.00032 2.09415 R5 2.65438 0.00007 0.00044 -0.00007 0.00040 2.65478 R6 2.66259 0.00003 -0.00012 -0.00003 -0.00014 2.66244 R7 2.84469 0.00000 0.00000 -0.00002 -0.00002 2.84466 R8 2.65759 0.00002 -0.00007 0.00002 -0.00005 2.65755 R9 2.10122 0.00003 0.00036 -0.00007 0.00029 2.10151 R10 2.69654 0.00006 0.00015 0.00010 0.00023 2.69677 R11 2.09961 -0.00003 -0.00024 0.00001 -0.00023 2.09938 R12 2.05756 0.00001 -0.00001 0.00003 0.00002 2.05757 R13 2.63277 0.00006 0.00012 0.00008 0.00020 2.63296 R14 2.63319 0.00006 0.00012 0.00009 0.00020 2.63340 R15 2.05947 0.00001 -0.00001 0.00002 0.00000 2.05948 R16 2.64570 0.00001 -0.00011 0.00002 -0.00010 2.64560 R17 2.05651 0.00000 -0.00001 0.00002 0.00001 2.05652 R18 2.05751 0.00001 0.00002 0.00001 0.00003 2.05754 R19 3.19302 -0.00051 -0.00271 -0.00036 -0.00309 3.18992 R20 2.76676 0.00002 -0.00018 0.00003 -0.00015 2.76661 A1 1.91227 0.00002 0.00017 0.00028 0.00043 1.91269 A2 1.98765 -0.00005 -0.00151 -0.00040 -0.00180 1.98585 A3 1.93520 0.00003 0.00099 -0.00007 0.00089 1.93609 A4 1.87429 -0.00001 0.00021 0.00011 0.00031 1.87459 A5 1.85327 0.00000 -0.00005 0.00012 0.00009 1.85336 A6 1.89543 0.00001 0.00025 0.00000 0.00019 1.89562 A7 2.14667 -0.00003 -0.00068 -0.00009 -0.00068 2.14599 A8 2.05599 0.00004 0.00071 0.00004 0.00068 2.05666 A9 2.08033 -0.00001 -0.00003 0.00005 0.00000 2.08033 A10 2.15879 -0.00001 0.00024 0.00016 0.00047 2.15927 A11 2.08644 0.00001 -0.00003 -0.00004 -0.00008 2.08636 A12 2.03756 0.00001 -0.00021 -0.00013 -0.00040 2.03716 A13 1.92846 0.00001 -0.00048 0.00021 -0.00028 1.92818 A14 1.99859 -0.00001 0.00063 0.00047 0.00115 1.99974 A15 1.95276 0.00002 0.00050 -0.00032 0.00016 1.95292 A16 1.88480 -0.00005 -0.00078 -0.00023 -0.00102 1.88378 A17 1.90874 -0.00001 -0.00024 0.00011 -0.00012 1.90862 A18 1.78382 0.00003 0.00036 -0.00028 0.00007 1.78389 A19 2.08776 0.00000 -0.00002 0.00002 -0.00001 2.08775 A20 2.10866 0.00000 -0.00001 0.00002 0.00003 2.10869 A21 2.08675 -0.00001 0.00004 -0.00004 -0.00002 2.08674 A22 2.10875 0.00000 -0.00002 0.00004 0.00004 2.10879 A23 2.08841 0.00001 0.00009 0.00002 0.00010 2.08851 A24 2.08602 -0.00001 -0.00007 -0.00006 -0.00014 2.08588 A25 2.08943 0.00000 0.00003 -0.00003 0.00000 2.08944 A26 2.09741 0.00000 0.00000 -0.00005 -0.00005 2.09736 A27 2.09634 0.00000 -0.00003 0.00008 0.00005 2.09639 A28 2.09274 0.00000 0.00006 -0.00004 0.00001 2.09275 A29 2.09575 -0.00001 -0.00001 -0.00004 -0.00006 2.09569 A30 2.09470 0.00000 -0.00004 0.00009 0.00005 2.09474 A31 2.05003 0.00008 0.00192 0.00065 0.00261 2.05264 A32 1.69683 0.00007 -0.00030 0.00006 -0.00014 1.69669 A33 1.87863 -0.00010 -0.00068 0.00004 -0.00064 1.87799 A34 1.91253 0.00003 0.00114 0.00062 0.00174 1.91427 D1 -1.70952 0.00000 0.00678 0.00185 0.00863 -1.70089 D2 1.41049 -0.00001 0.00706 0.00162 0.00868 1.41916 D3 0.38978 -0.00002 0.00618 0.00192 0.00812 0.39790 D4 -2.77340 -0.00004 0.00646 0.00169 0.00817 -2.76523 D5 2.53368 -0.00002 0.00615 0.00157 0.00774 2.54142 D6 -0.62949 -0.00003 0.00643 0.00134 0.00778 -0.62171 D7 -0.78416 0.00000 -0.00474 -0.00147 -0.00622 -0.79038 D8 1.19243 0.00004 -0.00381 -0.00076 -0.00457 1.18786 D9 1.33636 -0.00001 -0.00533 -0.00129 -0.00661 1.32974 D10 -2.97024 0.00003 -0.00440 -0.00059 -0.00496 -2.97520 D11 -2.94967 -0.00001 -0.00515 -0.00110 -0.00626 -2.95593 D12 -0.97308 0.00002 -0.00422 -0.00039 -0.00461 -0.97768 D13 -0.05225 -0.00002 -0.00104 0.00020 -0.00083 -0.05308 D14 3.12041 -0.00002 -0.00103 0.00051 -0.00051 3.11990 D15 3.11121 -0.00001 -0.00133 0.00043 -0.00089 3.11032 D16 0.00069 -0.00001 -0.00132 0.00075 -0.00057 0.00012 D17 0.02405 0.00001 0.00036 0.00001 0.00037 0.02442 D18 -3.12055 0.00001 0.00050 -0.00020 0.00029 -3.12026 D19 -3.13828 0.00000 0.00062 -0.00021 0.00041 -3.13787 D20 0.00031 0.00000 0.00075 -0.00042 0.00032 0.00063 D21 -1.87295 -0.00001 -0.00548 -0.00311 -0.00860 -1.88156 D22 0.25975 -0.00007 -0.00642 -0.00291 -0.00932 0.25043 D23 2.27898 -0.00002 -0.00518 -0.00318 -0.00836 2.27062 D24 1.23837 -0.00001 -0.00549 -0.00342 -0.00891 1.22946 D25 -2.91211 -0.00007 -0.00643 -0.00322 -0.00963 -2.92174 D26 -0.89288 -0.00003 -0.00519 -0.00349 -0.00867 -0.90154 D27 -0.00256 0.00001 0.00062 -0.00015 0.00047 -0.00209 D28 3.13673 0.00000 0.00139 -0.00098 0.00040 3.13714 D29 -3.11520 0.00001 0.00062 0.00014 0.00075 -3.11445 D30 0.02409 0.00001 0.00139 -0.00069 0.00069 0.02477 D31 -0.87175 0.00004 0.00659 0.00309 0.00967 -0.86208 D32 1.28454 0.00002 0.00581 0.00352 0.00933 1.29387 D33 -2.98678 0.00000 0.00540 0.00343 0.00882 -2.97796 D34 0.00053 0.00000 0.00053 -0.00050 0.00003 0.00056 D35 -3.13929 0.00000 -0.00010 0.00056 0.00046 -3.13883 D36 3.13911 0.00001 0.00067 -0.00072 -0.00005 3.13906 D37 -0.00070 0.00001 0.00003 0.00035 0.00038 -0.00032 D38 0.00339 -0.00001 0.00067 -0.00078 -0.00011 0.00328 D39 -3.14087 0.00000 0.00044 -0.00038 0.00006 -3.14081 D40 -3.13589 0.00000 -0.00010 0.00005 -0.00005 -3.13595 D41 0.00303 0.00000 -0.00033 0.00045 0.00012 0.00315 D42 -0.00236 0.00000 -0.00124 0.00110 -0.00014 -0.00250 D43 3.13745 0.00000 -0.00061 0.00004 -0.00057 3.13688 D44 -3.14129 0.00000 -0.00101 0.00070 -0.00031 3.14159 D45 -0.00148 0.00000 -0.00038 -0.00036 -0.00074 -0.00222 D46 1.07064 -0.00002 -0.00118 -0.00096 -0.00210 1.06855 D47 -0.87833 0.00005 -0.00061 -0.00121 -0.00182 -0.88015 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.019831 0.001800 NO RMS Displacement 0.005408 0.001200 NO Predicted change in Energy=-1.032087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873935 -0.330891 -0.033031 2 6 0 -3.173769 0.296463 0.339297 3 6 0 -3.300541 1.657721 0.662567 4 6 0 -2.138132 2.611586 0.733053 5 1 0 -4.231562 -1.576171 0.091856 6 1 0 -1.790951 -0.387037 -1.138233 7 6 0 -4.322393 -0.519425 0.337966 8 6 0 -4.567406 2.180326 0.978249 9 1 0 -1.916672 2.877561 1.789896 10 6 0 -5.697828 1.365438 0.971843 11 6 0 -5.573217 0.008336 0.651337 12 1 0 -4.667419 3.235135 1.233398 13 1 0 -6.673162 1.781219 1.217134 14 1 0 -6.452493 -0.633819 0.649111 15 8 0 -0.934328 2.125038 0.140888 16 8 0 -0.399721 0.458413 2.036636 17 16 0 -0.417133 0.578688 0.577662 18 1 0 -1.818623 -1.374914 0.334402 19 1 0 -2.327622 3.539216 0.151855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490560 0.000000 3 C 2.544335 1.404848 0.000000 4 C 3.052024 2.566589 1.505331 0.000000 5 H 2.669218 2.164927 3.413292 4.725557 0.000000 6 H 1.109735 2.135990 3.114928 3.551617 2.980561 7 C 2.483573 1.408905 2.426831 3.838010 1.088821 8 C 3.818859 2.428874 1.406314 2.479411 3.874242 9 H 3.690400 3.216612 2.161938 1.112073 5.298847 10 C 4.302262 2.813129 2.434762 3.779066 3.402554 11 C 3.777317 2.436748 2.808140 4.310847 2.150284 12 H 4.703608 3.415582 2.163894 2.652631 4.964046 13 H 5.390408 3.901391 3.420141 4.635767 4.301131 14 H 4.638995 3.422199 3.896939 5.399390 2.476105 15 O 2.635279 2.897956 2.467691 1.427071 4.957126 16 O 2.660795 3.256153 3.426539 3.059012 4.754441 17 S 1.822786 2.781278 3.079864 2.668081 4.407866 18 H 1.108174 2.151731 3.391261 4.019103 2.433435 19 H 3.900992 3.356567 2.178858 1.110943 5.458549 6 7 8 9 10 6 H 0.000000 7 C 2.933410 0.000000 8 C 4.333538 2.785435 0.000000 9 H 4.387180 4.408527 2.858548 0.000000 10 C 4.773602 2.417918 1.393534 4.153657 0.000000 11 C 4.202907 1.393303 2.415796 4.785299 1.399992 12 H 5.197964 3.875249 1.089828 2.829161 2.150796 13 H 5.838242 3.404704 2.156515 4.914694 1.088264 14 H 4.998548 2.155742 3.403130 5.848491 2.161180 15 O 2.946264 4.302443 3.728738 2.061679 4.894733 16 O 3.567927 4.385089 4.631930 2.866060 5.479637 17 S 2.400894 4.063786 4.466596 3.000491 5.353512 18 H 1.773505 2.645891 4.539833 4.495734 4.792086 19 H 4.167469 4.526181 2.747024 1.813794 4.093407 11 12 13 14 15 11 C 0.000000 12 H 3.401690 0.000000 13 H 2.161739 2.477325 0.000000 14 H 1.088804 4.300777 2.490733 0.000000 15 O 5.124479 4.044979 5.848994 6.190293 0.000000 16 O 5.374634 5.154476 6.463549 6.305097 2.580175 17 S 5.188057 5.054862 6.402569 6.156366 1.688035 18 H 4.013827 5.493303 5.857212 4.703299 3.615120 19 H 4.821875 2.595544 4.807191 5.888636 1.985267 16 17 18 19 16 O 0.000000 17 S 1.464027 0.000000 18 H 2.876104 2.416590 0.000000 19 H 4.093965 3.549085 4.943791 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 0.726558 -1.344890 -0.536359 2 6 0 -0.560007 -0.653344 -0.239235 3 6 0 -0.663525 0.740526 -0.097786 4 6 0 0.513335 1.676818 -0.163973 5 1 0 -1.647515 -2.525269 -0.227810 6 1 0 0.797078 -1.547869 -1.625090 7 6 0 -1.720346 -1.443966 -0.122869 8 6 0 -1.919249 1.320250 0.156766 9 1 0 0.749758 2.076552 0.846484 10 6 0 -3.061427 0.529658 0.267815 11 6 0 -2.959981 -0.859693 0.128574 12 1 0 -2.001192 2.400972 0.271002 13 1 0 -4.027964 0.989592 0.464246 14 1 0 -3.848494 -1.482510 0.218782 15 8 0 1.703624 1.097301 -0.696801 16 8 0 2.233818 -0.312501 1.398111 17 16 0 2.202804 -0.385780 -0.063752 18 1 0 0.770519 -2.331959 -0.034550 19 1 0 0.331273 2.522411 -0.861125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1527551 0.7362146 0.6149197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1127400552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000729 0.000333 0.000044 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780069878119E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000028626 -0.000016278 -0.000028520 2 6 0.000008783 0.000060932 -0.000005298 3 6 0.000017017 -0.000042804 0.000014885 4 6 -0.000085255 0.000028970 0.000019333 5 1 -0.000005533 -0.000003528 -0.000009573 6 1 0.000007069 -0.000006845 0.000037158 7 6 0.000001801 0.000011929 -0.000009239 8 6 0.000014431 -0.000009780 0.000018545 9 1 0.000017156 0.000002813 -0.000042784 10 6 -0.000002786 -0.000006892 -0.000022638 11 6 -0.000001763 0.000004502 0.000022581 12 1 -0.000003025 0.000000056 0.000006045 13 1 0.000006098 0.000002695 0.000008182 14 1 0.000002960 -0.000000406 -0.000013640 15 8 0.000068325 -0.000083391 0.000074366 16 8 0.000001677 -0.000043239 0.000064208 17 16 -0.000014197 0.000107825 -0.000120217 18 1 0.000005379 0.000000371 0.000021669 19 1 -0.000009510 -0.000006930 -0.000035063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120217 RMS 0.000036010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068963 RMS 0.000016957 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.43D-06 DEPred=-1.03D-06 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 7.3559D-01 1.1106D-01 Trust test= 2.35D+00 RLast= 3.70D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00855 0.01040 0.01492 0.01642 Eigenvalues --- 0.02049 0.02086 0.02119 0.02133 0.02160 Eigenvalues --- 0.02332 0.04214 0.05501 0.06534 0.07137 Eigenvalues --- 0.07735 0.10117 0.10949 0.11725 0.12027 Eigenvalues --- 0.12568 0.15996 0.16000 0.16004 0.16006 Eigenvalues --- 0.19949 0.21300 0.22001 0.22621 0.22915 Eigenvalues --- 0.24198 0.24602 0.27575 0.31241 0.32475 Eigenvalues --- 0.32561 0.32721 0.32948 0.34098 0.34843 Eigenvalues --- 0.34942 0.34961 0.35032 0.40703 0.41148 Eigenvalues --- 0.41644 0.44387 0.45822 0.46248 0.50123 Eigenvalues --- 0.91635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.21333337D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10504 -1.26794 -0.08768 1.22831 -0.97774 Iteration 1 RMS(Cart)= 0.00743800 RMS(Int)= 0.00005926 Iteration 2 RMS(Cart)= 0.00004127 RMS(Int)= 0.00004963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81675 0.00000 -0.00026 0.00008 -0.00020 2.81655 R2 2.09709 -0.00004 -0.00014 -0.00006 -0.00020 2.09689 R3 3.44457 0.00001 0.00061 -0.00022 0.00038 3.44494 R4 2.09415 0.00001 -0.00043 0.00014 -0.00029 2.09385 R5 2.65478 -0.00004 0.00015 -0.00011 0.00000 2.65478 R6 2.66244 0.00000 -0.00024 0.00011 -0.00015 2.66230 R7 2.84466 -0.00003 -0.00010 -0.00001 -0.00011 2.84455 R8 2.65755 -0.00001 -0.00010 0.00005 -0.00006 2.65749 R9 2.10151 -0.00004 0.00003 -0.00014 -0.00011 2.10141 R10 2.69677 0.00003 0.00027 -0.00006 0.00023 2.69700 R11 2.09938 0.00001 -0.00018 0.00022 0.00005 2.09942 R12 2.05757 0.00001 0.00002 0.00001 0.00003 2.05761 R13 2.63296 0.00000 0.00010 0.00000 0.00011 2.63307 R14 2.63340 -0.00001 0.00011 -0.00003 0.00010 2.63349 R15 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R16 2.64560 -0.00001 -0.00014 0.00002 -0.00009 2.64551 R17 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R18 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05754 R19 3.18992 -0.00007 -0.00125 -0.00004 -0.00126 3.18866 R20 2.76661 0.00007 -0.00003 -0.00003 -0.00006 2.76655 A1 1.91269 0.00000 0.00051 0.00007 0.00062 1.91331 A2 1.98585 0.00000 -0.00193 -0.00012 -0.00224 1.98361 A3 1.93609 0.00001 0.00072 0.00014 0.00092 1.93701 A4 1.87459 -0.00001 0.00014 0.00007 0.00025 1.87484 A5 1.85336 0.00000 0.00015 0.00005 0.00017 1.85352 A6 1.89562 -0.00001 0.00054 -0.00020 0.00042 1.89604 A7 2.14599 0.00001 -0.00059 -0.00011 -0.00087 2.14512 A8 2.05666 -0.00001 0.00053 0.00010 0.00076 2.05743 A9 2.08033 0.00000 0.00007 0.00001 0.00011 2.08045 A10 2.15927 0.00000 0.00064 0.00008 0.00057 2.15984 A11 2.08636 0.00001 -0.00012 0.00001 -0.00009 2.08627 A12 2.03716 -0.00001 -0.00052 -0.00007 -0.00047 2.03669 A13 1.92818 0.00002 0.00007 0.00002 0.00012 1.92830 A14 1.99974 -0.00001 0.00139 0.00028 0.00153 2.00127 A15 1.95292 -0.00001 -0.00033 -0.00023 -0.00051 1.95241 A16 1.88378 -0.00003 -0.00107 -0.00027 -0.00130 1.88249 A17 1.90862 0.00001 0.00016 0.00010 0.00025 1.90887 A18 1.78389 0.00001 -0.00030 0.00009 -0.00016 1.78373 A19 2.08775 0.00000 0.00002 0.00004 0.00008 2.08783 A20 2.10869 0.00000 0.00003 -0.00002 -0.00002 2.10867 A21 2.08674 -0.00001 -0.00006 -0.00002 -0.00005 2.08668 A22 2.10879 0.00000 0.00006 0.00000 0.00003 2.10882 A23 2.08851 0.00000 0.00009 0.00000 0.00011 2.08862 A24 2.08588 0.00000 -0.00015 0.00000 -0.00013 2.08575 A25 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A26 2.09736 0.00000 -0.00010 -0.00001 -0.00012 2.09724 A27 2.09639 0.00001 0.00010 0.00000 0.00011 2.09650 A28 2.09275 -0.00001 -0.00004 -0.00001 -0.00004 2.09271 A29 2.09569 0.00000 -0.00009 0.00001 -0.00008 2.09561 A30 2.09474 0.00001 0.00013 0.00000 0.00012 2.09487 A31 2.05264 0.00003 0.00211 0.00040 0.00240 2.05504 A32 1.69669 -0.00001 -0.00082 -0.00010 -0.00110 1.69559 A33 1.87799 -0.00003 0.00021 -0.00014 0.00006 1.87805 A34 1.91427 0.00003 0.00154 0.00021 0.00180 1.91606 D1 -1.70089 0.00000 0.01042 0.00062 0.01105 -1.68984 D2 1.41916 0.00000 0.01066 0.00055 0.01122 1.43038 D3 0.39790 0.00000 0.00967 0.00068 0.01031 0.40821 D4 -2.76523 -0.00001 0.00990 0.00061 0.01048 -2.75475 D5 2.54142 -0.00001 0.00951 0.00043 0.00992 2.55133 D6 -0.62171 -0.00001 0.00975 0.00036 0.01008 -0.61163 D7 -0.79038 0.00001 -0.00858 -0.00083 -0.00937 -0.79975 D8 1.18786 0.00002 -0.00717 -0.00068 -0.00785 1.18001 D9 1.32974 0.00001 -0.00908 -0.00076 -0.00984 1.31990 D10 -2.97520 0.00002 -0.00767 -0.00061 -0.00831 -2.98352 D11 -2.95593 0.00000 -0.00857 -0.00077 -0.00931 -2.96523 D12 -0.97768 0.00002 -0.00716 -0.00062 -0.00778 -0.98546 D13 -0.05308 0.00001 0.00031 0.00097 0.00127 -0.05181 D14 3.11990 0.00000 0.00034 0.00029 0.00064 3.12054 D15 3.11032 0.00001 0.00007 0.00105 0.00110 3.11142 D16 0.00012 0.00001 0.00010 0.00037 0.00046 0.00058 D17 0.02442 0.00000 -0.00015 -0.00037 -0.00052 0.02391 D18 -3.12026 0.00000 -0.00021 -0.00009 -0.00029 -3.12055 D19 -3.13787 -0.00001 0.00007 -0.00044 -0.00037 -3.13824 D20 0.00063 -0.00001 0.00001 -0.00016 -0.00014 0.00049 D21 -1.88156 -0.00001 -0.01103 -0.00220 -0.01321 -1.89476 D22 0.25043 -0.00003 -0.01137 -0.00233 -0.01371 0.23672 D23 2.27062 -0.00003 -0.01106 -0.00219 -0.01326 2.25737 D24 1.22946 0.00000 -0.01106 -0.00153 -0.01258 1.21688 D25 -2.92174 -0.00002 -0.01140 -0.00167 -0.01308 -2.93482 D26 -0.90154 -0.00002 -0.01109 -0.00152 -0.01263 -0.91418 D27 -0.00209 -0.00001 0.00000 -0.00057 -0.00056 -0.00265 D28 3.13714 0.00000 -0.00048 0.00027 -0.00020 3.13693 D29 -3.11445 -0.00001 0.00002 -0.00121 -0.00117 -3.11562 D30 0.02477 -0.00001 -0.00046 -0.00036 -0.00082 0.02396 D31 -0.86208 0.00002 0.01047 0.00192 0.01241 -0.84967 D32 1.29387 0.00002 0.01071 0.00193 0.01264 1.30651 D33 -2.97796 0.00003 0.01033 0.00199 0.01234 -2.96562 D34 0.00056 0.00000 -0.00023 0.00015 -0.00008 0.00047 D35 -3.13883 -0.00001 0.00025 -0.00061 -0.00037 -3.13919 D36 3.13906 0.00001 -0.00028 0.00042 0.00014 3.13920 D37 -0.00032 0.00000 0.00020 -0.00034 -0.00014 -0.00046 D38 0.00328 0.00000 -0.00022 0.00056 0.00034 0.00362 D39 -3.14081 0.00000 -0.00032 0.00048 0.00016 -3.14064 D40 -3.13595 0.00000 0.00026 -0.00028 -0.00002 -3.13597 D41 0.00315 0.00000 0.00016 -0.00036 -0.00019 0.00296 D42 -0.00250 0.00000 0.00033 -0.00034 -0.00001 -0.00251 D43 3.13688 0.00001 -0.00015 0.00042 0.00027 3.13715 D44 3.14159 0.00000 0.00043 -0.00027 0.00016 -3.14144 D45 -0.00222 0.00001 -0.00005 0.00049 0.00044 -0.00177 D46 1.06855 -0.00002 -0.00082 -0.00041 -0.00133 1.06722 D47 -0.88015 0.00002 -0.00112 -0.00027 -0.00141 -0.88156 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.028912 0.001800 NO RMS Displacement 0.007440 0.001200 NO Predicted change in Energy=-4.656863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873482 -0.329413 -0.036727 2 6 0 -3.173292 0.296481 0.337707 3 6 0 -3.299770 1.657700 0.661251 4 6 0 -2.138207 2.612741 0.728428 5 1 0 -4.230974 -1.576412 0.091847 6 1 0 -1.786552 -0.375136 -1.141998 7 6 0 -4.321572 -0.519756 0.338502 8 6 0 -4.566092 2.179753 0.979875 9 1 0 -1.922619 2.889648 1.783617 10 6 0 -5.696341 1.364524 0.975466 11 6 0 -5.572000 0.007574 0.654428 12 1 0 -4.666046 3.234467 1.235457 13 1 0 -6.671231 1.780062 1.222906 14 1 0 -6.451070 -0.634859 0.653476 15 8 0 -0.929662 2.122312 0.148964 16 8 0 -0.413631 0.450656 2.046830 17 16 0 -0.419297 0.575105 0.588147 18 1 0 -1.819713 -1.376665 0.321155 19 1 0 -2.325357 3.534104 0.136555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490453 0.000000 3 C 2.543636 1.404846 0.000000 4 C 3.051526 2.566929 1.505273 0.000000 5 H 2.670077 2.164918 3.413333 4.725877 0.000000 6 H 1.109627 2.136268 3.110298 3.542536 2.990090 7 C 2.483983 1.408826 2.426841 3.838185 1.088838 8 C 3.818317 2.428783 1.406283 2.478978 3.874232 9 H 3.698435 3.221701 2.161932 1.112016 5.304365 10 C 4.302117 2.813047 2.434797 3.778809 3.402527 11 C 3.777604 2.436715 2.808200 4.310836 2.150316 12 H 4.702989 3.415558 2.163936 2.652092 4.964040 13 H 5.390265 3.901304 3.420114 4.635319 4.301170 14 H 4.639396 3.422125 3.896997 5.399381 2.476041 15 O 2.633673 2.898820 2.468950 1.427193 4.958073 16 O 2.660992 3.249707 3.421488 3.063814 4.743740 17 S 1.822985 2.779360 3.078065 2.669512 4.405022 18 H 1.108020 2.152177 3.393170 4.022769 2.430362 19 H 3.893710 3.352858 2.178458 1.110968 5.454425 6 7 8 9 10 6 H 0.000000 7 C 2.939238 0.000000 8 C 4.330779 2.785408 0.000000 9 H 4.385950 4.412184 2.852701 0.000000 10 C 4.774570 2.417896 1.393585 4.149710 0.000000 11 C 4.207520 1.393361 2.415807 4.785331 1.399942 12 H 5.193555 3.875227 1.089833 2.818825 2.150765 13 H 5.839327 3.404736 2.156485 4.908656 1.088260 14 H 5.004889 2.155741 3.403192 5.848610 2.161210 15 O 2.939063 4.303662 3.730595 2.060791 4.896793 16 O 3.568679 4.374024 4.622889 2.880106 5.467174 17 S 2.401197 4.060640 4.463660 3.007697 5.349803 18 H 1.773409 2.644597 4.541433 4.511188 4.792753 19 H 4.148152 4.523211 2.750700 1.813928 4.095654 11 12 13 14 15 11 C 0.000000 12 H 3.401644 0.000000 13 H 2.161756 2.477140 0.000000 14 H 1.088801 4.300779 2.490896 0.000000 15 O 5.126296 4.046964 5.851163 6.192130 0.000000 16 O 5.361331 5.146938 6.450096 6.290505 2.581204 17 S 5.184287 5.052336 6.398557 6.152282 1.687366 18 H 4.013333 5.495462 5.857927 4.702146 3.614510 19 H 4.821337 2.603112 4.810764 5.888037 1.985264 16 17 18 19 16 O 0.000000 17 S 1.463993 0.000000 18 H 2.879952 2.416993 0.000000 19 H 4.100183 3.548616 4.940183 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 0.727737 -1.341923 -0.545914 2 6 0 -0.558795 -0.652413 -0.244485 3 6 0 -0.662398 0.741222 -0.100812 4 6 0 0.513199 1.678774 -0.170186 5 1 0 -1.645492 -2.524798 -0.233024 6 1 0 0.801486 -1.533162 -1.636447 7 6 0 -1.718385 -1.443684 -0.126027 8 6 0 -1.917545 1.319978 0.158576 9 1 0 0.744609 2.087956 0.837583 10 6 0 -3.059151 0.528747 0.271573 11 6 0 -2.957595 -0.860295 0.129844 12 1 0 -1.999719 2.400480 0.274764 13 1 0 -4.025221 0.988100 0.471605 14 1 0 -3.845589 -1.483668 0.221283 15 8 0 1.708068 1.098141 -0.691755 16 8 0 2.221950 -0.318687 1.403750 17 16 0 2.201514 -0.386031 -0.058551 18 1 0 0.770788 -2.334072 -0.054493 19 1 0 0.332362 2.517586 -0.875836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485724 0.7372243 0.6158974 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1449063178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 0.000459 0.000088 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780078562879E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 0.000009492 0.000018669 0.000006756 2 6 -0.000003784 0.000018990 -0.000031733 3 6 0.000015824 -0.000017083 0.000012196 4 6 0.000008399 -0.000010128 0.000021950 5 1 0.000003298 0.000003080 0.000003262 6 1 -0.000006398 -0.000010296 0.000009809 7 6 -0.000031026 -0.000005500 -0.000008570 8 6 -0.000047911 -0.000001225 -0.000006424 9 1 0.000006459 0.000006767 -0.000026016 10 6 0.000021761 0.000024690 0.000003907 11 6 0.000025519 -0.000020578 -0.000013746 12 1 0.000005085 -0.000002648 0.000013194 13 1 0.000000667 -0.000002984 0.000005523 14 1 0.000001009 0.000002750 0.000000022 15 8 -0.000005223 0.000078500 0.000038830 16 8 0.000011184 -0.000009204 0.000005012 17 16 0.000009138 -0.000060972 -0.000025153 18 1 -0.000007314 -0.000017400 0.000021079 19 1 -0.000016177 0.000004570 -0.000029900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078500 RMS 0.000020781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066296 RMS 0.000011444 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.68D-07 DEPred=-4.66D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.15D-02 DXMaxT set to 4.37D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00458 0.00925 0.01473 0.01609 Eigenvalues --- 0.02052 0.02084 0.02121 0.02124 0.02160 Eigenvalues --- 0.02331 0.04222 0.05551 0.06522 0.07077 Eigenvalues --- 0.07761 0.10161 0.10932 0.11813 0.12176 Eigenvalues --- 0.13119 0.15994 0.16000 0.16000 0.16006 Eigenvalues --- 0.19989 0.21275 0.22001 0.22662 0.23455 Eigenvalues --- 0.24215 0.24643 0.30135 0.31328 0.32422 Eigenvalues --- 0.32535 0.32757 0.33016 0.34186 0.34845 Eigenvalues --- 0.34940 0.34967 0.35038 0.40418 0.41155 Eigenvalues --- 0.41632 0.44336 0.45823 0.46343 0.50238 Eigenvalues --- 0.90724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.91940995D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21825 0.01231 -0.50006 0.21408 0.05540 Iteration 1 RMS(Cart)= 0.00218614 RMS(Int)= 0.00002159 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81655 0.00000 0.00002 -0.00004 -0.00001 2.81654 R2 2.09689 -0.00001 -0.00016 0.00004 -0.00012 2.09677 R3 3.44494 0.00000 0.00019 0.00001 0.00020 3.44515 R4 2.09385 0.00002 0.00004 0.00011 0.00015 2.09400 R5 2.65478 0.00000 -0.00004 0.00001 -0.00001 2.65476 R6 2.66230 0.00001 0.00006 0.00000 0.00007 2.66236 R7 2.84455 0.00001 -0.00008 0.00002 -0.00006 2.84450 R8 2.65749 0.00002 0.00001 0.00004 0.00006 2.65755 R9 2.10141 -0.00002 -0.00009 -0.00004 -0.00012 2.10128 R10 2.69700 0.00000 0.00021 -0.00010 0.00010 2.69711 R11 2.09942 0.00002 -0.00007 0.00012 0.00005 2.09947 R12 2.05761 0.00000 0.00003 -0.00003 0.00001 2.05761 R13 2.63307 -0.00003 0.00004 -0.00011 -0.00007 2.63300 R14 2.63349 -0.00002 0.00005 -0.00010 -0.00006 2.63344 R15 2.05949 0.00000 0.00001 -0.00001 0.00001 2.05949 R16 2.64551 0.00001 -0.00001 0.00002 -0.00001 2.64550 R17 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05651 R18 2.05754 0.00000 0.00001 -0.00002 -0.00001 2.05753 R19 3.18866 0.00007 -0.00050 0.00003 -0.00048 3.18818 R20 2.76655 0.00001 0.00020 -0.00008 0.00012 2.76666 A1 1.91331 -0.00001 0.00027 -0.00011 0.00014 1.91346 A2 1.98361 0.00001 0.00047 0.00018 0.00073 1.98434 A3 1.93701 -0.00001 -0.00042 -0.00009 -0.00053 1.93647 A4 1.87484 0.00000 -0.00005 0.00008 0.00002 1.87486 A5 1.85352 0.00000 0.00005 -0.00002 0.00005 1.85357 A6 1.89604 0.00000 -0.00035 -0.00004 -0.00043 1.89561 A7 2.14512 0.00001 0.00044 0.00001 0.00051 2.14563 A8 2.05743 -0.00001 -0.00034 -0.00003 -0.00043 2.05700 A9 2.08045 0.00001 -0.00009 0.00003 -0.00007 2.08037 A10 2.15984 0.00000 -0.00001 0.00006 0.00011 2.15995 A11 2.08627 -0.00001 0.00003 -0.00002 0.00000 2.08627 A12 2.03669 0.00000 -0.00001 -0.00003 -0.00009 2.03659 A13 1.92830 0.00001 0.00040 0.00002 0.00041 1.92871 A14 2.00127 0.00000 -0.00038 0.00023 -0.00008 2.00119 A15 1.95241 -0.00002 0.00004 -0.00024 -0.00022 1.95219 A16 1.88249 -0.00001 -0.00004 -0.00003 -0.00008 1.88240 A17 1.90887 0.00001 0.00009 -0.00001 0.00009 1.90896 A18 1.78373 0.00000 -0.00015 0.00002 -0.00015 1.78358 A19 2.08783 0.00000 0.00000 -0.00002 -0.00003 2.08780 A20 2.10867 0.00000 0.00009 -0.00004 0.00006 2.10873 A21 2.08668 0.00001 -0.00008 0.00005 -0.00004 2.08665 A22 2.10882 0.00000 0.00005 -0.00002 0.00004 2.10885 A23 2.08862 0.00000 0.00002 -0.00002 -0.00001 2.08861 A24 2.08575 0.00001 -0.00006 0.00004 -0.00002 2.08573 A25 2.08945 0.00000 -0.00004 0.00003 -0.00002 2.08943 A26 2.09724 0.00000 -0.00003 0.00001 -0.00001 2.09722 A27 2.09650 0.00000 0.00007 -0.00004 0.00003 2.09653 A28 2.09271 0.00000 -0.00003 0.00003 -0.00001 2.09270 A29 2.09561 0.00000 -0.00003 0.00001 -0.00002 2.09559 A30 2.09487 0.00000 0.00007 -0.00004 0.00003 2.09489 A31 2.05504 0.00000 0.00020 0.00040 0.00065 2.05569 A32 1.69559 -0.00001 0.00072 0.00026 0.00105 1.69664 A33 1.87805 0.00000 -0.00049 -0.00005 -0.00055 1.87750 A34 1.91606 0.00000 0.00017 0.00011 0.00026 1.91632 D1 -1.68984 -0.00001 -0.00480 -0.00038 -0.00518 -1.69502 D2 1.43038 -0.00001 -0.00449 0.00007 -0.00442 1.42596 D3 0.40821 -0.00001 -0.00435 -0.00024 -0.00457 0.40364 D4 -2.75475 0.00000 -0.00404 0.00021 -0.00381 -2.75856 D5 2.55133 0.00000 -0.00478 -0.00024 -0.00500 2.54633 D6 -0.61163 0.00000 -0.00447 0.00021 -0.00424 -0.61587 D7 -0.79975 0.00002 0.00361 0.00058 0.00418 -0.79557 D8 1.18001 0.00001 0.00394 0.00079 0.00474 1.18475 D9 1.31990 0.00001 0.00423 0.00061 0.00484 1.32474 D10 -2.98352 0.00001 0.00456 0.00082 0.00539 -2.97813 D11 -2.96523 0.00001 0.00409 0.00060 0.00469 -2.96054 D12 -0.98546 0.00001 0.00442 0.00082 0.00524 -0.98023 D13 -0.05181 0.00001 0.00188 0.00022 0.00212 -0.04969 D14 3.12054 0.00001 0.00135 0.00014 0.00149 3.12203 D15 3.11142 0.00001 0.00158 -0.00023 0.00135 3.11278 D16 0.00058 0.00001 0.00104 -0.00032 0.00073 0.00131 D17 0.02391 0.00000 -0.00100 -0.00001 -0.00101 0.02289 D18 -3.12055 -0.00001 -0.00103 -0.00021 -0.00124 -3.12179 D19 -3.13824 0.00000 -0.00070 0.00042 -0.00028 -3.13851 D20 0.00049 0.00000 -0.00072 0.00022 -0.00050 -0.00001 D21 -1.89476 0.00000 0.00098 -0.00078 0.00019 -1.89457 D22 0.23672 0.00000 0.00097 -0.00063 0.00034 0.23706 D23 2.25737 -0.00001 0.00055 -0.00062 -0.00006 2.25731 D24 1.21688 0.00000 0.00151 -0.00070 0.00080 1.21768 D25 -2.93482 0.00000 0.00149 -0.00055 0.00095 -2.93387 D26 -0.91418 -0.00001 0.00108 -0.00054 0.00055 -0.91362 D27 -0.00265 0.00000 -0.00052 0.00016 -0.00036 -0.00302 D28 3.13693 -0.00001 -0.00055 -0.00004 -0.00058 3.13635 D29 -3.11562 0.00000 -0.00102 0.00008 -0.00095 -3.11657 D30 0.02396 -0.00001 -0.00105 -0.00012 -0.00117 0.02279 D31 -0.84967 0.00001 -0.00112 0.00108 -0.00005 -0.84972 D32 1.30651 0.00002 -0.00089 0.00124 0.00036 1.30686 D33 -2.96562 0.00003 -0.00087 0.00123 0.00035 -2.96527 D34 0.00047 0.00000 -0.00013 0.00003 -0.00010 0.00037 D35 -3.13919 0.00000 0.00002 0.00004 0.00007 -3.13913 D36 3.13920 -0.00001 -0.00015 -0.00017 -0.00032 3.13888 D37 -0.00046 0.00000 0.00000 -0.00016 -0.00016 -0.00062 D38 0.00362 0.00000 -0.00033 0.00009 -0.00024 0.00338 D39 -3.14064 0.00000 -0.00019 -0.00011 -0.00030 -3.14094 D40 -3.13597 0.00000 -0.00031 0.00029 -0.00002 -3.13599 D41 0.00296 0.00000 -0.00016 0.00009 -0.00008 0.00288 D42 -0.00251 0.00001 0.00066 -0.00019 0.00047 -0.00204 D43 3.13715 0.00000 0.00051 -0.00020 0.00031 3.13746 D44 -3.14144 0.00001 0.00051 0.00002 0.00053 -3.14091 D45 -0.00177 0.00000 0.00036 0.00000 0.00036 -0.00141 D46 1.06722 -0.00002 -0.00101 -0.00105 -0.00201 1.06521 D47 -0.88156 -0.00001 -0.00082 -0.00113 -0.00195 -0.88351 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010791 0.001800 NO RMS Displacement 0.002186 0.001200 NO Predicted change in Energy=-1.686715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873605 -0.330034 -0.035215 2 6 0 -3.173433 0.296731 0.337674 3 6 0 -3.299956 1.657773 0.661908 4 6 0 -2.138628 2.613061 0.729008 5 1 0 -4.231390 -1.575738 0.089620 6 1 0 -1.787307 -0.380148 -1.140283 7 6 0 -4.321933 -0.519257 0.337065 8 6 0 -4.566348 2.179665 0.980652 9 1 0 -1.922172 2.889614 1.784043 10 6 0 -5.696661 1.364583 0.975271 11 6 0 -5.572407 0.007960 0.652836 12 1 0 -4.666244 3.234130 1.237302 13 1 0 -6.671516 1.779972 1.223084 14 1 0 -6.451562 -0.634349 0.650827 15 8 0 -0.930350 2.123268 0.148318 16 8 0 -0.408684 0.450789 2.044008 17 16 0 -0.418527 0.576217 0.585369 18 1 0 -1.819705 -1.375920 0.326865 19 1 0 -2.326480 3.534569 0.137535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490447 0.000000 3 C 2.543980 1.404839 0.000000 4 C 3.052226 2.566972 1.505244 0.000000 5 H 2.669553 2.164935 3.413309 4.725940 0.000000 6 H 1.109565 2.136320 3.112735 3.546403 2.985907 7 C 2.483688 1.408861 2.426813 3.838210 1.088842 8 C 3.818565 2.428801 1.406314 2.478907 3.874169 9 H 3.698404 3.221906 2.162153 1.111950 5.304990 10 C 4.302158 2.813098 2.434821 3.778748 3.402482 11 C 3.777405 2.436759 2.808202 4.310822 2.150264 12 H 4.703339 3.415571 2.163959 2.651967 4.963980 13 H 5.390305 3.901351 3.420127 4.635215 4.301133 14 H 4.639067 3.422149 3.896995 5.399368 2.475950 15 O 2.634788 2.898881 2.468905 1.427247 4.958120 16 O 2.660610 3.252560 3.424393 3.065511 4.747582 17 S 1.823093 2.780103 3.078678 2.669853 4.406201 18 H 1.108099 2.151850 3.392152 4.021866 2.431551 19 H 3.894880 3.352756 2.178298 1.110993 5.454009 6 7 8 9 10 6 H 0.000000 7 C 2.937045 0.000000 8 C 4.332906 2.785341 0.000000 9 H 4.388760 4.412822 2.853266 0.000000 10 C 4.775217 2.417858 1.393555 4.150494 0.000000 11 C 4.206291 1.393325 2.415765 4.786206 1.399939 12 H 5.196555 3.875163 1.089837 2.819139 2.150726 13 H 5.840130 3.404706 2.156446 4.909404 1.088256 14 H 5.002796 2.155693 3.403159 5.849604 2.161220 15 O 2.943121 4.303650 3.730475 2.060726 4.896649 16 O 3.568020 4.378146 4.626652 2.882030 5.471739 17 S 2.401263 4.061810 4.464495 3.008252 5.350911 18 H 1.773453 2.644829 4.540228 4.508730 4.791824 19 H 4.153135 4.522737 2.750204 1.813952 4.094968 11 12 13 14 15 11 C 0.000000 12 H 3.401603 0.000000 13 H 2.161770 2.477073 0.000000 14 H 1.088797 4.300749 2.490945 0.000000 15 O 5.126183 4.046826 5.850979 6.191991 0.000000 16 O 5.366143 5.150202 6.454743 6.295622 2.581272 17 S 5.185552 5.052981 6.399655 6.153638 1.687111 18 H 4.012998 5.494018 5.856871 4.702018 3.614851 19 H 4.820637 2.602738 4.810028 5.887245 1.985211 16 17 18 19 16 O 0.000000 17 S 1.464056 0.000000 18 H 2.876878 2.416808 0.000000 19 H 4.101497 3.548617 4.940199 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 0.727381 -1.342816 -0.542796 2 6 0 -0.559228 -0.652521 -0.243526 3 6 0 -0.662918 0.741099 -0.099851 4 6 0 0.512436 1.678878 -0.169641 5 1 0 -1.646182 -2.524786 -0.233508 6 1 0 0.800588 -1.538910 -1.632439 7 6 0 -1.719049 -1.443692 -0.126252 8 6 0 -1.918181 1.319815 0.159224 9 1 0 0.744566 2.088180 0.837842 10 6 0 -3.059859 0.528636 0.271478 11 6 0 -2.958355 -0.860333 0.129027 12 1 0 -2.000326 2.400265 0.275955 13 1 0 -4.025927 0.987970 0.471544 14 1 0 -3.846443 -1.483692 0.219593 15 8 0 1.707115 1.098484 -0.692058 16 8 0 2.226347 -0.318481 1.402117 17 16 0 2.201944 -0.385511 -0.060200 18 1 0 0.770585 -2.332816 -0.046895 19 1 0 0.330982 2.517543 -0.875347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493924 0.7368253 0.6154992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1206561770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000157 -0.000058 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081952896E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033868 0.000055635 0.000007226 2 6 0.000003181 0.000040666 0.000012722 3 6 0.000021856 -0.000036528 -0.000011262 4 6 0.000051041 -0.000044434 -0.000002526 5 1 0.000004045 0.000002501 -0.000001569 6 1 -0.000005091 -0.000005425 -0.000005274 7 6 -0.000027927 -0.000013853 0.000000207 8 6 -0.000032459 0.000000407 0.000004622 9 1 -0.000004826 0.000002856 -0.000007376 10 6 0.000013456 0.000034056 0.000009155 11 6 0.000014414 -0.000030427 -0.000012208 12 1 0.000006479 0.000000499 0.000002498 13 1 -0.000005247 -0.000003240 -0.000001327 14 1 -0.000005073 0.000003406 -0.000000189 15 8 -0.000047165 0.000082359 0.000015134 16 8 0.000004453 0.000008681 -0.000038808 17 16 -0.000014025 -0.000094367 0.000037117 18 1 0.000001576 -0.000014433 0.000009871 19 1 -0.000012555 0.000011643 -0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094367 RMS 0.000026478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057315 RMS 0.000011762 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.39D-07 DEPred=-1.69D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.72D-02 DXMaxT set to 4.37D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00323 0.00863 0.01478 0.01604 Eigenvalues --- 0.02052 0.02083 0.02113 0.02123 0.02168 Eigenvalues --- 0.02349 0.04218 0.05538 0.06549 0.07122 Eigenvalues --- 0.07680 0.10175 0.10953 0.11860 0.12302 Eigenvalues --- 0.13418 0.15999 0.16000 0.16004 0.16036 Eigenvalues --- 0.20043 0.21183 0.22001 0.22659 0.23793 Eigenvalues --- 0.24229 0.24620 0.29970 0.31341 0.32287 Eigenvalues --- 0.32506 0.32606 0.33017 0.33830 0.34842 Eigenvalues --- 0.34945 0.34965 0.35034 0.40277 0.41160 Eigenvalues --- 0.42021 0.44546 0.45823 0.46279 0.50106 Eigenvalues --- 0.90774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.45435624D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22644 -0.01704 -0.43803 0.29465 -0.06602 Iteration 1 RMS(Cart)= 0.00104590 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81654 0.00000 -0.00002 0.00000 -0.00002 2.81651 R2 2.09677 0.00001 -0.00004 0.00004 0.00000 2.09677 R3 3.44515 -0.00004 -0.00006 -0.00009 -0.00015 3.44499 R4 2.09400 0.00002 0.00001 0.00003 0.00004 2.09405 R5 2.65476 -0.00004 -0.00006 -0.00004 -0.00010 2.65466 R6 2.66236 0.00002 -0.00001 0.00007 0.00006 2.66242 R7 2.84450 0.00000 -0.00002 0.00002 0.00000 2.84450 R8 2.65755 0.00002 0.00000 0.00007 0.00008 2.65762 R9 2.10128 -0.00001 -0.00009 0.00002 -0.00007 2.10121 R10 2.69711 -0.00004 0.00000 -0.00011 -0.00011 2.69700 R11 2.09947 0.00002 0.00007 0.00004 0.00011 2.09958 R12 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R13 2.63300 -0.00001 -0.00003 0.00002 -0.00002 2.63299 R14 2.63344 -0.00001 -0.00004 0.00001 -0.00002 2.63341 R15 2.05949 0.00000 0.00000 0.00001 0.00001 2.05950 R16 2.64550 0.00003 -0.00001 0.00008 0.00008 2.64558 R17 2.05651 0.00000 -0.00001 0.00002 0.00001 2.05652 R18 2.05753 0.00000 -0.00001 0.00002 0.00001 2.05753 R19 3.18818 0.00006 0.00018 0.00002 0.00021 3.18838 R20 2.76666 -0.00004 0.00000 -0.00006 -0.00006 2.76660 A1 1.91346 -0.00001 0.00006 0.00000 0.00006 1.91352 A2 1.98434 0.00001 -0.00016 0.00000 -0.00016 1.98418 A3 1.93647 0.00000 0.00003 -0.00002 0.00001 1.93648 A4 1.87486 0.00000 0.00002 0.00009 0.00011 1.87497 A5 1.85357 0.00000 0.00003 -0.00002 0.00000 1.85357 A6 1.89561 -0.00001 0.00003 -0.00004 -0.00001 1.89561 A7 2.14563 0.00000 -0.00006 -0.00007 -0.00014 2.14549 A8 2.05700 0.00000 0.00004 0.00004 0.00008 2.05708 A9 2.08037 0.00001 0.00003 0.00003 0.00006 2.08043 A10 2.15995 0.00000 0.00008 0.00002 0.00009 2.16004 A11 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08626 A12 2.03659 0.00000 -0.00006 -0.00002 -0.00007 2.03652 A13 1.92871 0.00000 0.00009 -0.00002 0.00008 1.92879 A14 2.00119 0.00001 0.00022 0.00013 0.00034 2.00153 A15 1.95219 -0.00001 -0.00020 -0.00010 -0.00030 1.95189 A16 1.88240 0.00000 -0.00015 0.00004 -0.00011 1.88229 A17 1.90896 0.00000 0.00008 -0.00002 0.00006 1.90902 A18 1.78358 0.00000 -0.00005 -0.00002 -0.00007 1.78351 A19 2.08780 0.00000 0.00001 -0.00003 -0.00001 2.08779 A20 2.10873 0.00000 -0.00001 -0.00002 -0.00003 2.10870 A21 2.08665 0.00001 0.00000 0.00005 0.00005 2.08669 A22 2.10885 0.00000 0.00000 -0.00001 -0.00001 2.10884 A23 2.08861 -0.00001 0.00000 -0.00004 -0.00003 2.08857 A24 2.08573 0.00001 0.00000 0.00004 0.00004 2.08577 A25 2.08943 0.00000 0.00001 0.00000 0.00001 2.08944 A26 2.09722 0.00001 -0.00002 0.00004 0.00003 2.09725 A27 2.09653 0.00000 0.00001 -0.00005 -0.00003 2.09649 A28 2.09270 0.00000 -0.00001 0.00000 -0.00001 2.09270 A29 2.09559 0.00001 -0.00001 0.00005 0.00004 2.09562 A30 2.09489 0.00000 0.00002 -0.00004 -0.00003 2.09486 A31 2.05569 -0.00001 0.00026 0.00009 0.00034 2.05603 A32 1.69664 -0.00001 -0.00013 0.00002 -0.00011 1.69653 A33 1.87750 0.00001 0.00008 0.00005 0.00013 1.87763 A34 1.91632 0.00000 0.00017 0.00000 0.00017 1.91649 D1 -1.69502 0.00000 0.00088 0.00024 0.00112 -1.69390 D2 1.42596 -0.00001 0.00104 0.00006 0.00109 1.42705 D3 0.40364 0.00001 0.00085 0.00035 0.00120 0.40484 D4 -2.75856 0.00000 0.00100 0.00017 0.00117 -2.75739 D5 2.54633 0.00000 0.00080 0.00028 0.00108 2.54741 D6 -0.61587 0.00000 0.00095 0.00010 0.00105 -0.61482 D7 -0.79557 0.00000 -0.00089 -0.00020 -0.00109 -0.79666 D8 1.18475 0.00000 -0.00073 -0.00018 -0.00092 1.18383 D9 1.32474 0.00001 -0.00090 -0.00014 -0.00104 1.32370 D10 -2.97813 0.00000 -0.00074 -0.00012 -0.00087 -2.97899 D11 -2.96054 0.00000 -0.00084 -0.00014 -0.00098 -2.96153 D12 -0.98023 0.00000 -0.00069 -0.00012 -0.00081 -0.98104 D13 -0.04969 0.00000 0.00058 -0.00007 0.00051 -0.04919 D14 3.12203 0.00000 0.00032 -0.00004 0.00028 3.12231 D15 3.11278 0.00001 0.00042 0.00011 0.00054 3.11331 D16 0.00131 0.00000 0.00017 0.00014 0.00031 0.00162 D17 0.02289 0.00000 -0.00024 0.00010 -0.00014 0.02276 D18 -3.12179 0.00000 -0.00021 0.00013 -0.00008 -3.12187 D19 -3.13851 0.00000 -0.00009 -0.00008 -0.00017 -3.13868 D20 -0.00001 0.00000 -0.00006 -0.00005 -0.00011 -0.00013 D21 -1.89457 0.00000 -0.00185 -0.00048 -0.00233 -1.89690 D22 0.23706 0.00000 -0.00182 -0.00035 -0.00217 0.23489 D23 2.25731 0.00000 -0.00188 -0.00037 -0.00225 2.25506 D24 1.21768 0.00000 -0.00159 -0.00051 -0.00211 1.21558 D25 -2.93387 0.00001 -0.00156 -0.00038 -0.00195 -2.93582 D26 -0.91362 0.00000 -0.00162 -0.00040 -0.00203 -0.91565 D27 -0.00302 0.00000 -0.00020 -0.00004 -0.00024 -0.00325 D28 3.13635 0.00000 -0.00013 -0.00014 -0.00027 3.13608 D29 -3.11657 -0.00001 -0.00044 -0.00001 -0.00045 -3.11702 D30 0.02279 0.00000 -0.00038 -0.00011 -0.00048 0.02230 D31 -0.84972 0.00000 0.00155 0.00051 0.00205 -0.84766 D32 1.30686 0.00001 0.00170 0.00060 0.00230 1.30917 D33 -2.96527 0.00001 0.00171 0.00058 0.00229 -2.96297 D34 0.00037 0.00000 -0.00001 -0.00015 -0.00016 0.00021 D35 -3.13913 0.00000 -0.00016 0.00008 -0.00008 -3.13921 D36 3.13888 0.00000 0.00001 -0.00012 -0.00011 3.13877 D37 -0.00062 0.00000 -0.00014 0.00010 -0.00003 -0.00066 D38 0.00338 0.00000 0.00012 -0.00016 -0.00004 0.00334 D39 -3.14094 0.00000 0.00000 0.00005 0.00005 -3.14089 D40 -3.13599 0.00000 0.00006 -0.00006 0.00000 -3.13599 D41 0.00288 0.00000 -0.00006 0.00015 0.00009 0.00297 D42 -0.00204 0.00000 -0.00002 0.00025 0.00023 -0.00181 D43 3.13746 0.00000 0.00013 0.00003 0.00016 3.13762 D44 -3.14091 0.00000 0.00010 0.00004 0.00015 -3.14076 D45 -0.00141 0.00000 0.00025 -0.00018 0.00007 -0.00134 D46 1.06521 -0.00001 -0.00026 -0.00024 -0.00050 1.06470 D47 -0.88351 -0.00001 -0.00033 -0.00031 -0.00064 -0.88415 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-4.177049D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873519 -0.329820 -0.035544 2 6 0 -3.173372 0.296756 0.337526 3 6 0 -3.299822 1.657725 0.661855 4 6 0 -2.138635 2.613227 0.728294 5 1 0 -4.231334 -1.575705 0.089263 6 1 0 -1.786756 -0.378793 -1.140625 7 6 0 -4.321875 -0.519283 0.336953 8 6 0 -4.566155 2.179542 0.981131 9 1 0 -1.923075 2.891698 1.782971 10 6 0 -5.696449 1.364453 0.975885 11 6 0 -5.572289 0.007883 0.653010 12 1 0 -4.665936 3.233941 1.238111 13 1 0 -6.671259 1.779751 1.224054 14 1 0 -6.451485 -0.634376 0.650968 15 8 0 -0.929686 2.123027 0.149488 16 8 0 -0.410205 0.449707 2.045331 17 16 0 -0.418770 0.575619 0.586759 18 1 0 -1.819897 -1.376110 0.325480 19 1 0 -2.326388 3.533641 0.134979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490435 0.000000 3 C 2.543824 1.404784 0.000000 4 C 3.052091 2.566987 1.505242 0.000000 5 H 2.669663 2.164954 3.413304 4.725982 0.000000 6 H 1.109563 2.136351 3.112187 3.545258 2.986835 7 C 2.483767 1.408892 2.426833 3.838268 1.088841 8 C 3.818484 2.428777 1.406353 2.478884 3.874199 9 H 3.699679 3.222775 2.162180 1.111915 5.306072 10 C 4.302132 2.813076 2.434839 3.778727 3.402527 11 C 3.777439 2.436756 2.808231 4.310854 2.150284 12 H 4.703210 3.415532 2.163976 2.651877 4.964013 13 H 5.390286 3.901336 3.420167 4.635207 4.301171 14 H 4.639162 3.422174 3.897027 5.399405 2.476021 15 O 2.634676 2.899096 2.469124 1.427190 4.958339 16 O 2.660637 3.251935 3.423916 3.066410 4.746528 17 S 1.823012 2.779877 3.078483 2.670171 4.405830 18 H 1.108122 2.151864 3.392268 4.022270 2.431186 19 H 3.893649 3.351990 2.178126 1.111052 5.453103 6 7 8 9 10 6 H 0.000000 7 C 2.937652 0.000000 8 C 4.332665 2.785372 0.000000 9 H 4.388861 4.413615 2.852365 0.000000 10 C 4.775376 2.417881 1.393543 4.149966 0.000000 11 C 4.206768 1.393317 2.415796 4.786435 1.399981 12 H 5.196143 3.875197 1.089840 2.817320 2.150745 13 H 5.840324 3.404719 2.156457 4.908571 1.088262 14 H 5.003481 2.155711 3.403176 5.849882 2.161242 15 O 2.942459 4.303939 3.730782 2.060569 4.896979 16 O 3.568139 4.377061 4.625664 2.884601 5.470361 17 S 2.401279 4.061458 4.464180 3.009664 5.350474 18 H 1.773472 2.644651 4.540316 4.510998 4.791802 19 H 4.150362 4.522052 2.750657 1.814009 4.095096 11 12 13 14 15 11 C 0.000000 12 H 3.401656 0.000000 13 H 2.161792 2.477132 0.000000 14 H 1.088800 4.300790 2.490931 0.000000 15 O 5.126513 4.047073 5.851341 6.192335 0.000000 16 O 5.364781 5.149253 6.453240 6.294167 2.581488 17 S 5.185120 5.052658 6.399195 6.153199 1.687220 18 H 4.012874 5.494124 5.856842 4.701884 3.614887 19 H 4.820290 2.603882 4.810417 5.886852 1.985150 16 17 18 19 16 O 0.000000 17 S 1.464022 0.000000 18 H 2.877278 2.416747 0.000000 19 H 4.102664 3.548663 4.939481 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 0.727537 -1.342384 -0.543879 2 6 0 -0.559101 -0.652371 -0.244144 3 6 0 -0.662785 0.741163 -0.100167 4 6 0 0.512358 1.679151 -0.170668 5 1 0 -1.645946 -2.524723 -0.234441 6 1 0 0.801093 -1.537207 -1.633724 7 6 0 -1.718862 -1.443674 -0.126782 8 6 0 -1.917985 1.319763 0.159686 9 1 0 0.743722 2.090201 0.836239 10 6 0 -3.059580 0.528509 0.272119 11 6 0 -2.958108 -0.860438 0.129028 12 1 0 -2.000063 2.400167 0.276906 13 1 0 -4.025602 0.987713 0.472737 14 1 0 -3.846186 -1.483817 0.219588 15 8 0 1.707690 1.098733 -0.691406 16 8 0 2.225088 -0.319259 1.402796 17 16 0 2.201783 -0.385627 -0.059535 18 1 0 0.770570 -2.332982 -0.049107 19 1 0 0.330822 2.516571 -0.877922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488105 0.7369252 0.6155987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1217281332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000050 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082597184E-01 A.U. after 12 cycles NFock= 11 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 0.000015020 0.000020903 0.000009903 2 6 -0.000006156 0.000011718 -0.000003692 3 6 0.000005666 -0.000013863 0.000001070 4 6 0.000026851 -0.000017994 -0.000015934 5 1 0.000003049 0.000003770 0.000000701 6 1 -0.000003580 -0.000003301 -0.000004756 7 6 -0.000026492 0.000000968 0.000002318 8 6 -0.000026875 -0.000009848 0.000005738 9 1 -0.000003049 0.000002202 0.000003451 10 6 0.000019483 0.000022184 -0.000003609 11 6 0.000023743 -0.000016151 -0.000001168 12 1 0.000003505 -0.000001729 -0.000000950 13 1 -0.000000591 -0.000004151 -0.000000809 14 1 -0.000001289 0.000004265 -0.000000039 15 8 -0.000017844 0.000021201 0.000012956 16 8 0.000000012 0.000008131 -0.000030101 17 16 -0.000006040 -0.000028302 0.000025224 18 1 0.000000398 -0.000007755 0.000001581 19 1 -0.000005810 0.000007752 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030101 RMS 0.000012867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030689 RMS 0.000005880 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -6.44D-08 DEPred=-4.18D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.62D-03 DXMaxT set to 4.37D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00334 0.00891 0.01490 0.01631 Eigenvalues --- 0.02042 0.02098 0.02114 0.02123 0.02172 Eigenvalues --- 0.02367 0.04227 0.05473 0.06437 0.07015 Eigenvalues --- 0.07569 0.10026 0.10898 0.11434 0.11898 Eigenvalues --- 0.12514 0.15799 0.16000 0.16002 0.16005 Eigenvalues --- 0.19831 0.20246 0.21826 0.22001 0.22706 Eigenvalues --- 0.24180 0.24630 0.26973 0.31383 0.32288 Eigenvalues --- 0.32416 0.32554 0.33006 0.33841 0.34842 Eigenvalues --- 0.34935 0.34967 0.35045 0.40325 0.41094 Eigenvalues --- 0.41815 0.43826 0.45822 0.46038 0.50529 Eigenvalues --- 0.89835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.05978774D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27306 -0.25711 -0.05166 0.02789 0.00781 Iteration 1 RMS(Cart)= 0.00009705 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81651 0.00000 0.00000 0.00000 0.00000 2.81652 R2 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 R3 3.44499 -0.00001 -0.00006 -0.00002 -0.00008 3.44491 R4 2.09405 0.00001 0.00003 0.00002 0.00004 2.09409 R5 2.65466 -0.00001 -0.00003 -0.00002 -0.00005 2.65460 R6 2.66242 0.00000 0.00002 0.00000 0.00002 2.66244 R7 2.84450 0.00000 0.00000 0.00000 0.00001 2.84450 R8 2.65762 0.00000 0.00002 0.00000 0.00003 2.65765 R9 2.10121 0.00000 -0.00002 0.00002 0.00000 2.10121 R10 2.69700 -0.00002 -0.00004 -0.00003 -0.00007 2.69693 R11 2.09958 0.00001 0.00003 0.00002 0.00005 2.09963 R12 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R13 2.63299 -0.00002 -0.00001 -0.00005 -0.00006 2.63292 R14 2.63341 -0.00002 -0.00001 -0.00006 -0.00007 2.63335 R15 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R16 2.64558 0.00000 0.00003 0.00000 0.00003 2.64561 R17 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R18 2.05753 0.00000 0.00000 -0.00001 0.00000 2.05753 R19 3.18838 0.00001 0.00012 -0.00001 0.00010 3.18849 R20 2.76660 -0.00003 -0.00001 -0.00003 -0.00004 2.76656 A1 1.91352 0.00000 -0.00001 -0.00002 -0.00002 1.91349 A2 1.98418 0.00000 0.00006 0.00000 0.00006 1.98424 A3 1.93648 0.00000 -0.00005 0.00001 -0.00004 1.93645 A4 1.87497 0.00000 0.00002 0.00003 0.00005 1.87502 A5 1.85357 0.00000 -0.00001 -0.00003 -0.00003 1.85354 A6 1.89561 0.00000 -0.00002 0.00000 -0.00002 1.89559 A7 2.14549 0.00000 0.00001 -0.00002 -0.00001 2.14548 A8 2.05708 0.00000 -0.00002 0.00001 0.00000 2.05708 A9 2.08043 0.00000 0.00001 0.00001 0.00002 2.08044 A10 2.16004 0.00000 0.00000 0.00001 0.00002 2.16006 A11 2.08626 0.00000 0.00000 0.00000 0.00000 2.08625 A12 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A13 1.92879 0.00000 0.00003 -0.00004 -0.00002 1.92877 A14 2.00153 0.00000 0.00003 0.00003 0.00006 2.00159 A15 1.95189 0.00000 -0.00007 -0.00001 -0.00008 1.95181 A16 1.88229 0.00000 0.00002 0.00000 0.00002 1.88231 A17 1.90902 0.00000 0.00001 -0.00003 -0.00002 1.90900 A18 1.78351 0.00000 -0.00002 0.00005 0.00004 1.78354 A19 2.08779 0.00000 -0.00001 -0.00001 -0.00002 2.08777 A20 2.10870 0.00000 -0.00001 -0.00001 -0.00002 2.10868 A21 2.08669 0.00000 0.00001 0.00003 0.00004 2.08673 A22 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10883 A23 2.08857 0.00000 -0.00001 -0.00001 -0.00003 2.08854 A24 2.08577 0.00000 0.00002 0.00002 0.00004 2.08581 A25 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A26 2.09725 0.00000 0.00001 0.00002 0.00003 2.09728 A27 2.09649 -0.00001 -0.00001 -0.00003 -0.00004 2.09645 A28 2.09270 0.00000 0.00000 0.00001 0.00001 2.09270 A29 2.09562 0.00000 0.00001 0.00002 0.00003 2.09566 A30 2.09486 -0.00001 -0.00001 -0.00003 -0.00004 2.09482 A31 2.05603 0.00000 0.00000 0.00003 0.00002 2.05605 A32 1.69653 0.00000 0.00003 0.00001 0.00004 1.69657 A33 1.87763 0.00000 0.00003 0.00001 0.00004 1.87767 A34 1.91649 0.00000 -0.00003 -0.00003 -0.00006 1.91643 D1 -1.69390 0.00000 -0.00024 -0.00001 -0.00025 -1.69415 D2 1.42705 0.00000 -0.00024 0.00008 -0.00016 1.42690 D3 0.40484 0.00000 -0.00018 0.00002 -0.00016 0.40468 D4 -2.75739 0.00000 -0.00018 0.00011 -0.00007 -2.75746 D5 2.54741 0.00000 -0.00020 0.00003 -0.00017 2.54724 D6 -0.61482 0.00000 -0.00020 0.00012 -0.00008 -0.61491 D7 -0.79666 0.00000 0.00015 -0.00003 0.00012 -0.79654 D8 1.18383 0.00000 0.00014 -0.00006 0.00008 1.18391 D9 1.32370 0.00000 0.00020 -0.00003 0.00017 1.32387 D10 -2.97899 0.00000 0.00018 -0.00006 0.00013 -2.97887 D11 -2.96153 0.00000 0.00019 -0.00004 0.00015 -2.96138 D12 -0.98104 0.00000 0.00018 -0.00007 0.00010 -0.98093 D13 -0.04919 0.00000 0.00013 0.00008 0.00022 -0.04897 D14 3.12231 0.00000 0.00008 0.00004 0.00012 3.12243 D15 3.11331 0.00000 0.00014 -0.00001 0.00012 3.11343 D16 0.00162 0.00000 0.00008 -0.00005 0.00003 0.00165 D17 0.02276 0.00000 -0.00004 -0.00004 -0.00008 0.02268 D18 -3.12187 0.00000 -0.00003 -0.00006 -0.00010 -3.12197 D19 -3.13868 0.00000 -0.00004 0.00005 0.00001 -3.13867 D20 -0.00013 0.00000 -0.00004 0.00003 -0.00001 -0.00014 D21 -1.89690 0.00000 -0.00009 -0.00015 -0.00025 -1.89715 D22 0.23489 0.00000 -0.00002 -0.00017 -0.00019 0.23470 D23 2.25506 0.00000 -0.00008 -0.00008 -0.00016 2.25490 D24 1.21558 0.00000 -0.00004 -0.00011 -0.00016 1.21542 D25 -2.93582 0.00000 0.00003 -0.00013 -0.00010 -2.93592 D26 -0.91565 0.00000 -0.00003 -0.00004 -0.00007 -0.91572 D27 -0.00325 0.00000 -0.00005 -0.00001 -0.00006 -0.00332 D28 3.13608 0.00000 -0.00008 0.00005 -0.00003 3.13604 D29 -3.11702 0.00000 -0.00010 -0.00005 -0.00015 -3.11717 D30 0.02230 0.00000 -0.00013 0.00001 -0.00012 0.02219 D31 -0.84766 0.00000 0.00004 0.00015 0.00020 -0.84747 D32 1.30917 0.00000 0.00011 0.00012 0.00023 1.30940 D33 -2.96297 0.00000 0.00012 0.00011 0.00023 -2.96274 D34 0.00021 0.00000 -0.00004 0.00006 0.00002 0.00023 D35 -3.13921 0.00000 -0.00001 -0.00003 -0.00004 -3.13925 D36 3.13877 0.00000 -0.00004 0.00004 0.00000 3.13877 D37 -0.00066 0.00000 -0.00001 -0.00005 -0.00006 -0.00072 D38 0.00334 0.00000 -0.00003 0.00010 0.00007 0.00342 D39 -3.14089 0.00000 0.00000 0.00002 0.00002 -3.14087 D40 -3.13599 0.00000 0.00000 0.00004 0.00004 -3.13595 D41 0.00297 0.00000 0.00003 -0.00004 -0.00001 0.00296 D42 -0.00181 0.00000 0.00007 -0.00012 -0.00005 -0.00186 D43 3.13762 0.00000 0.00004 -0.00003 0.00001 3.13763 D44 -3.14076 0.00000 0.00004 -0.00004 0.00000 -3.14076 D45 -0.00134 0.00000 0.00002 0.00005 0.00007 -0.00127 D46 1.06470 0.00000 -0.00011 -0.00006 -0.00017 1.06454 D47 -0.88415 0.00000 -0.00014 -0.00006 -0.00021 -0.88435 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-8.501078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1096 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1119 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4272 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1111 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6364 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.685 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9524 -DE/DX = 0.0 ! ! A4 A(6,1,17) 107.4277 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.2019 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.6103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9277 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8621 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1998 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7614 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5338 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6841 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5115 -DE/DX = 0.0 ! ! A14 A(3,4,15) 114.679 -DE/DX = 0.0 ! ! A15 A(3,4,19) 111.8349 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.8473 -DE/DX = 0.0 ! ! A17 A(9,4,19) 109.3788 -DE/DX = 0.0 ! ! A18 A(15,4,19) 102.1875 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6215 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8196 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5587 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8278 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6663 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5058 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7161 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1635 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1203 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9026 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0704 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0268 -DE/DX = 0.0 ! ! A31 A(4,15,17) 117.8017 -DE/DX = 0.0 ! ! A32 A(1,17,15) 97.204 -DE/DX = 0.0 ! ! A33 A(1,17,16) 107.5803 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -97.0532 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 81.7641 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 23.1957 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -157.987 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 145.9558 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -35.2269 -DE/DX = 0.0 ! ! D7 D(2,1,17,15) -45.6452 -DE/DX = 0.0 ! ! D8 D(2,1,17,16) 67.8285 -DE/DX = 0.0 ! ! D9 D(6,1,17,15) 75.8424 -DE/DX = 0.0 ! ! D10 D(6,1,17,16) -170.6838 -DE/DX = 0.0 ! ! D11 D(18,1,17,15) -169.683 -DE/DX = 0.0 ! ! D12 D(18,1,17,16) -56.2092 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8182 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 178.895 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 178.3795 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.0927 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 1.304 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -178.8702 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) -179.8331 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.0074 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -108.6843 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 13.4582 -DE/DX = 0.0 ! ! D23 D(2,3,4,19) 129.2054 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 69.6474 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -168.2101 -DE/DX = 0.0 ! ! D26 D(8,3,4,19) -52.4629 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) -0.1863 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) 179.6839 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) -178.5923 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 1.278 -DE/DX = 0.0 ! ! D31 D(3,4,15,17) -48.5676 -DE/DX = 0.0 ! ! D32 D(9,4,15,17) 75.0097 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) -169.7658 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.0123 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.8635 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.8382 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0376 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1915 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.9595 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.6789 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.17 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1036 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7723 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.9526 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0767 -DE/DX = 0.0 ! ! D46 D(4,15,17,1) 61.003 -DE/DX = 0.0 ! ! D47 D(4,15,17,16) -50.6579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873519 -0.329820 -0.035544 2 6 0 -3.173372 0.296756 0.337526 3 6 0 -3.299822 1.657725 0.661855 4 6 0 -2.138635 2.613227 0.728294 5 1 0 -4.231334 -1.575705 0.089263 6 1 0 -1.786756 -0.378793 -1.140625 7 6 0 -4.321875 -0.519283 0.336953 8 6 0 -4.566155 2.179542 0.981131 9 1 0 -1.923075 2.891698 1.782971 10 6 0 -5.696449 1.364453 0.975885 11 6 0 -5.572289 0.007883 0.653010 12 1 0 -4.665936 3.233941 1.238111 13 1 0 -6.671259 1.779751 1.224054 14 1 0 -6.451485 -0.634376 0.650968 15 8 0 -0.929686 2.123027 0.149488 16 8 0 -0.410205 0.449707 2.045331 17 16 0 -0.418770 0.575619 0.586759 18 1 0 -1.819897 -1.376110 0.325480 19 1 0 -2.326388 3.533641 0.134979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490435 0.000000 3 C 2.543824 1.404784 0.000000 4 C 3.052091 2.566987 1.505242 0.000000 5 H 2.669663 2.164954 3.413304 4.725982 0.000000 6 H 1.109563 2.136351 3.112187 3.545258 2.986835 7 C 2.483767 1.408892 2.426833 3.838268 1.088841 8 C 3.818484 2.428777 1.406353 2.478884 3.874199 9 H 3.699679 3.222775 2.162180 1.111915 5.306072 10 C 4.302132 2.813076 2.434839 3.778727 3.402527 11 C 3.777439 2.436756 2.808231 4.310854 2.150284 12 H 4.703210 3.415532 2.163976 2.651877 4.964013 13 H 5.390286 3.901336 3.420167 4.635207 4.301171 14 H 4.639162 3.422174 3.897027 5.399405 2.476021 15 O 2.634676 2.899096 2.469124 1.427190 4.958339 16 O 2.660637 3.251935 3.423916 3.066410 4.746528 17 S 1.823012 2.779877 3.078483 2.670171 4.405830 18 H 1.108122 2.151864 3.392268 4.022270 2.431186 19 H 3.893649 3.351990 2.178126 1.111052 5.453103 6 7 8 9 10 6 H 0.000000 7 C 2.937652 0.000000 8 C 4.332665 2.785372 0.000000 9 H 4.388861 4.413615 2.852365 0.000000 10 C 4.775376 2.417881 1.393543 4.149966 0.000000 11 C 4.206768 1.393317 2.415796 4.786435 1.399981 12 H 5.196143 3.875197 1.089840 2.817320 2.150745 13 H 5.840324 3.404719 2.156457 4.908571 1.088262 14 H 5.003481 2.155711 3.403176 5.849882 2.161242 15 O 2.942459 4.303939 3.730782 2.060569 4.896979 16 O 3.568139 4.377061 4.625664 2.884601 5.470361 17 S 2.401279 4.061458 4.464180 3.009664 5.350474 18 H 1.773472 2.644651 4.540316 4.510998 4.791802 19 H 4.150362 4.522052 2.750657 1.814009 4.095096 11 12 13 14 15 11 C 0.000000 12 H 3.401656 0.000000 13 H 2.161792 2.477132 0.000000 14 H 1.088800 4.300790 2.490931 0.000000 15 O 5.126513 4.047073 5.851341 6.192335 0.000000 16 O 5.364781 5.149253 6.453240 6.294167 2.581488 17 S 5.185120 5.052658 6.399195 6.153199 1.687220 18 H 4.012874 5.494124 5.856842 4.701884 3.614887 19 H 4.820290 2.603882 4.810417 5.886852 1.985150 16 17 18 19 16 O 0.000000 17 S 1.464022 0.000000 18 H 2.877278 2.416747 0.000000 19 H 4.102664 3.548663 4.939481 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 0.727537 -1.342384 -0.543879 2 6 0 -0.559101 -0.652371 -0.244144 3 6 0 -0.662785 0.741163 -0.100167 4 6 0 0.512358 1.679151 -0.170668 5 1 0 -1.645946 -2.524723 -0.234441 6 1 0 0.801093 -1.537207 -1.633724 7 6 0 -1.718862 -1.443674 -0.126782 8 6 0 -1.917985 1.319763 0.159686 9 1 0 0.743722 2.090201 0.836239 10 6 0 -3.059580 0.528509 0.272119 11 6 0 -2.958108 -0.860438 0.129028 12 1 0 -2.000063 2.400167 0.276906 13 1 0 -4.025602 0.987713 0.472737 14 1 0 -3.846186 -1.483817 0.219588 15 8 0 1.707690 1.098733 -0.691406 16 8 0 2.225088 -0.319259 1.402796 17 16 0 2.201783 -0.385627 -0.059535 18 1 0 0.770570 -2.332982 -0.049107 19 1 0 0.330822 2.516571 -0.877922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488105 0.7369252 0.6155987 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606955 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896924 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201239 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142145 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852893 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158019 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572247 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691601 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807126 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.606955 2 C 0.103076 3 C -0.092847 4 C -0.019423 5 H 0.152073 6 H 0.194833 7 C -0.201239 8 C -0.142145 9 H 0.147107 10 C -0.158019 11 C -0.119031 12 H 0.147639 13 H 0.149182 14 H 0.145599 15 O -0.572247 16 O -0.691601 17 S 1.215901 18 H 0.192874 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219248 2 C 0.103076 3 C -0.092847 4 C 0.282907 7 C -0.049166 8 C 0.005494 10 C -0.008837 11 C 0.026568 15 O -0.572247 16 O -0.691601 17 S 1.215901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4426 Y= -0.9221 Z= -2.6671 Tot= 3.1693 N-N= 3.431217281332D+02 E-N=-6.145741609509D+02 KE=-3.440777879981D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.8735188363,-0.3298199689,-0.035543758|C,-3.173 3720325,0.2967555103,0.3375256819|C,-3.2998223428,1.6577251604,0.66185 49389|C,-2.1386348521,2.6132268895,0.7282941846|H,-4.2313341461,-1.575 7051154,0.0892630216|H,-1.7867562163,-0.3787926485,-1.1406245336|C,-4. 3218749327,-0.5192829689,0.3369525967|C,-4.5661553069,2.1795422968,0.9 811314127|H,-1.9230746652,2.891697919,1.7829706299|C,-5.696448951,1.36 44530197,0.9758849326|C,-5.5722887373,0.0078832243,0.653009728|H,-4.66 59362471,3.2339406117,1.2381106232|H,-6.6712587574,1.7797511184,1.2240 544692|H,-6.4514846193,-0.6343757238,0.6509681124|O,-0.9296857125,2.12 30272577,0.1494877286|O,-0.4102050231,0.4497073668,2.0453306307|S,-0.4 187701226,0.5756191426,0.5867586285|H,-1.8198970585,-1.3761095597,0.32 54798174|H,-2.3263884303,3.5336411281,0.1349791546||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0780083|RMSD=4.600e-009|RMSF=1.287e-005|Dipole= -0.5520488,-0.229783,-1.0941777|PG=C01 [X(C8H8O2S1)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 10:51:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8735188363,-0.3298199689,-0.035543758 C,0,-3.1733720325,0.2967555103,0.3375256819 C,0,-3.2998223428,1.6577251604,0.6618549389 C,0,-2.1386348521,2.6132268895,0.7282941846 H,0,-4.2313341461,-1.5757051154,0.0892630216 H,0,-1.7867562163,-0.3787926485,-1.1406245336 C,0,-4.3218749327,-0.5192829689,0.3369525967 C,0,-4.5661553069,2.1795422968,0.9811314127 H,0,-1.9230746652,2.891697919,1.7829706299 C,0,-5.696448951,1.3644530197,0.9758849326 C,0,-5.5722887373,0.0078832243,0.653009728 H,0,-4.6659362471,3.2339406117,1.2381106232 H,0,-6.6712587574,1.7797511184,1.2240544692 H,0,-6.4514846193,-0.6343757238,0.6509681124 O,0,-0.9296857125,2.1230272577,0.1494877286 O,0,-0.4102050231,0.4497073668,2.0453306307 S,0,-0.4187701226,0.5756191426,0.5867586285 H,0,-1.8198970585,-1.3761095597,0.3254798174 H,0,-2.3263884303,3.5336411281,0.1349791546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1096 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.823 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1081 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1119 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4272 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1111 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3935 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6364 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 113.685 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9524 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 107.4277 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 106.2019 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.6103 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9277 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.8621 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.1998 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.7614 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5338 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.6841 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.5115 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 114.679 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 111.8349 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 107.8473 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 109.3788 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 102.1875 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6215 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8196 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5587 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8278 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6663 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5058 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.7161 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1635 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.1203 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9026 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0704 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0268 calculate D2E/DX2 analytically ! ! A31 A(4,15,17) 117.8017 calculate D2E/DX2 analytically ! ! A32 A(1,17,15) 97.204 calculate D2E/DX2 analytically ! ! A33 A(1,17,16) 107.5803 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.8069 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -97.0532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 81.7641 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 23.1957 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -157.987 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 145.9558 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -35.2269 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,15) -45.6452 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,16) 67.8285 calculate D2E/DX2 analytically ! ! D9 D(6,1,17,15) 75.8424 calculate D2E/DX2 analytically ! ! D10 D(6,1,17,16) -170.6838 calculate D2E/DX2 analytically ! ! D11 D(18,1,17,15) -169.683 calculate D2E/DX2 analytically ! ! D12 D(18,1,17,16) -56.2092 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -2.8182 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 178.895 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 178.3795 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) 0.0927 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) 1.304 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) -178.8702 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) -179.8331 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) -0.0074 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -108.6843 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 13.4582 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,19) 129.2054 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 69.6474 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,15) -168.2101 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,19) -52.4629 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) -0.1863 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) 179.6839 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) -178.5923 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) 1.278 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,17) -48.5676 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,17) 75.0097 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) -169.7658 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.0123 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.8635 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.8382 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.0376 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1915 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.9595 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.6789 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.17 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.1036 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.7723 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.9526 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.0767 calculate D2E/DX2 analytically ! ! D46 D(4,15,17,1) 61.003 calculate D2E/DX2 analytically ! ! D47 D(4,15,17,16) -50.6579 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873519 -0.329820 -0.035544 2 6 0 -3.173372 0.296756 0.337526 3 6 0 -3.299822 1.657725 0.661855 4 6 0 -2.138635 2.613227 0.728294 5 1 0 -4.231334 -1.575705 0.089263 6 1 0 -1.786756 -0.378793 -1.140625 7 6 0 -4.321875 -0.519283 0.336953 8 6 0 -4.566155 2.179542 0.981131 9 1 0 -1.923075 2.891698 1.782971 10 6 0 -5.696449 1.364453 0.975885 11 6 0 -5.572289 0.007883 0.653010 12 1 0 -4.665936 3.233941 1.238111 13 1 0 -6.671259 1.779751 1.224054 14 1 0 -6.451485 -0.634376 0.650968 15 8 0 -0.929686 2.123027 0.149488 16 8 0 -0.410205 0.449707 2.045331 17 16 0 -0.418770 0.575619 0.586759 18 1 0 -1.819897 -1.376110 0.325480 19 1 0 -2.326388 3.533641 0.134979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490435 0.000000 3 C 2.543824 1.404784 0.000000 4 C 3.052091 2.566987 1.505242 0.000000 5 H 2.669663 2.164954 3.413304 4.725982 0.000000 6 H 1.109563 2.136351 3.112187 3.545258 2.986835 7 C 2.483767 1.408892 2.426833 3.838268 1.088841 8 C 3.818484 2.428777 1.406353 2.478884 3.874199 9 H 3.699679 3.222775 2.162180 1.111915 5.306072 10 C 4.302132 2.813076 2.434839 3.778727 3.402527 11 C 3.777439 2.436756 2.808231 4.310854 2.150284 12 H 4.703210 3.415532 2.163976 2.651877 4.964013 13 H 5.390286 3.901336 3.420167 4.635207 4.301171 14 H 4.639162 3.422174 3.897027 5.399405 2.476021 15 O 2.634676 2.899096 2.469124 1.427190 4.958339 16 O 2.660637 3.251935 3.423916 3.066410 4.746528 17 S 1.823012 2.779877 3.078483 2.670171 4.405830 18 H 1.108122 2.151864 3.392268 4.022270 2.431186 19 H 3.893649 3.351990 2.178126 1.111052 5.453103 6 7 8 9 10 6 H 0.000000 7 C 2.937652 0.000000 8 C 4.332665 2.785372 0.000000 9 H 4.388861 4.413615 2.852365 0.000000 10 C 4.775376 2.417881 1.393543 4.149966 0.000000 11 C 4.206768 1.393317 2.415796 4.786435 1.399981 12 H 5.196143 3.875197 1.089840 2.817320 2.150745 13 H 5.840324 3.404719 2.156457 4.908571 1.088262 14 H 5.003481 2.155711 3.403176 5.849882 2.161242 15 O 2.942459 4.303939 3.730782 2.060569 4.896979 16 O 3.568139 4.377061 4.625664 2.884601 5.470361 17 S 2.401279 4.061458 4.464180 3.009664 5.350474 18 H 1.773472 2.644651 4.540316 4.510998 4.791802 19 H 4.150362 4.522052 2.750657 1.814009 4.095096 11 12 13 14 15 11 C 0.000000 12 H 3.401656 0.000000 13 H 2.161792 2.477132 0.000000 14 H 1.088800 4.300790 2.490931 0.000000 15 O 5.126513 4.047073 5.851341 6.192335 0.000000 16 O 5.364781 5.149253 6.453240 6.294167 2.581488 17 S 5.185120 5.052658 6.399195 6.153199 1.687220 18 H 4.012874 5.494124 5.856842 4.701884 3.614887 19 H 4.820290 2.603882 4.810417 5.886852 1.985150 16 17 18 19 16 O 0.000000 17 S 1.464022 0.000000 18 H 2.877278 2.416747 0.000000 19 H 4.102664 3.548663 4.939481 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 0.727537 -1.342384 -0.543879 2 6 0 -0.559101 -0.652371 -0.244144 3 6 0 -0.662785 0.741163 -0.100167 4 6 0 0.512358 1.679151 -0.170668 5 1 0 -1.645946 -2.524723 -0.234441 6 1 0 0.801093 -1.537207 -1.633724 7 6 0 -1.718862 -1.443674 -0.126782 8 6 0 -1.917985 1.319763 0.159686 9 1 0 0.743722 2.090201 0.836239 10 6 0 -3.059580 0.528509 0.272119 11 6 0 -2.958108 -0.860438 0.129028 12 1 0 -2.000063 2.400167 0.276906 13 1 0 -4.025602 0.987713 0.472737 14 1 0 -3.846186 -1.483817 0.219588 15 8 0 1.707690 1.098733 -0.691406 16 8 0 2.225088 -0.319259 1.402796 17 16 0 2.201783 -0.385627 -0.059535 18 1 0 0.770570 -2.332982 -0.049107 19 1 0 0.330822 2.516571 -0.877922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488105 0.7369252 0.6155987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1217281332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082597252E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606955 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896924 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201239 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142145 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852893 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158019 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572247 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691601 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807126 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.606955 2 C 0.103076 3 C -0.092847 4 C -0.019423 5 H 0.152073 6 H 0.194833 7 C -0.201239 8 C -0.142145 9 H 0.147107 10 C -0.158019 11 C -0.119031 12 H 0.147639 13 H 0.149182 14 H 0.145599 15 O -0.572247 16 O -0.691601 17 S 1.215901 18 H 0.192874 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219248 2 C 0.103076 3 C -0.092847 4 C 0.282907 7 C -0.049166 8 C 0.005494 10 C -0.008837 11 C 0.026568 15 O -0.572247 16 O -0.691601 17 S 1.215901 APT charges: 1 1 C -0.813758 2 C 0.192404 3 C -0.109832 4 C 0.083902 5 H 0.178508 6 H 0.200769 7 C -0.242737 8 C -0.124411 9 H 0.113381 10 C -0.241859 11 C -0.133439 12 H 0.170479 13 H 0.188376 14 H 0.180705 15 O -0.781141 16 O -0.775207 17 S 1.564301 18 H 0.217848 19 H 0.131724 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.395142 2 C 0.192404 3 C -0.109832 4 C 0.329007 7 C -0.064230 8 C 0.046068 10 C -0.053483 11 C 0.047266 15 O -0.781141 16 O -0.775207 17 S 1.564301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4426 Y= -0.9221 Z= -2.6671 Tot= 3.1693 N-N= 3.431217281332D+02 E-N=-6.145741609538D+02 KE=-3.440777880002D+01 Exact polarizability: 119.849 0.597 102.527 -1.172 0.675 50.092 Approx polarizability: 87.927 -0.839 93.852 -2.991 0.605 44.294 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 --- -0.3317 -0.2445 -0.0834 0.8085 1.7044 1.9725 Low frequencies --- 28.0032 97.2735 141.3386 Diagonal vibrational polarizability: 183.5550910 48.7821488 58.7230783 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0029 97.2735 141.3386 Red. masses -- 4.1155 5.3613 2.9713 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6980 9.0681 11.4054 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 2 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 3 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 4 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 5 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 6 1 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 7 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.11 8 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 9 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 10 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 11 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 12 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 0.09 0.00 0.27 0.00 0.02 -0.19 14 1 0.09 -0.04 0.22 -0.05 0.05 -0.28 0.05 -0.01 0.15 15 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 16 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 17 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 18 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 19 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.5164 254.8651 294.4013 Red. masses -- 3.1021 3.3815 7.3348 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3571 3.3125 19.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 2 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 3 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 4 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 5 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 6 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 7 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 8 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 9 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 10 6 -0.02 0.01 -0.16 -0.06 -0.01 -0.01 0.02 0.07 -0.02 11 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 12 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 14 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 15 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 16 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 17 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 18 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 19 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 7 8 9 A A A Frequencies -- 338.9753 393.0158 410.0999 Red. masses -- 5.8838 9.0045 2.4855 Frc consts -- 0.3983 0.8195 0.2463 IR Inten -- 20.3464 26.2961 12.1107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 2 6 0.03 0.22 0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 3 6 -0.01 0.21 0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 4 6 0.07 0.13 -0.01 -0.09 0.17 0.05 -0.01 0.03 0.00 5 1 0.32 0.06 -0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 6 1 -0.18 -0.19 0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 7 6 0.15 0.05 -0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 8 6 -0.11 0.02 0.02 0.20 0.03 0.02 0.00 0.01 -0.15 9 1 0.04 0.26 -0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 10 6 -0.02 -0.14 -0.01 0.20 0.05 -0.11 0.03 0.00 0.03 11 6 0.09 -0.14 -0.02 0.19 0.04 0.02 0.02 0.00 0.06 12 1 -0.28 0.01 0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 0.18 0.07 -0.24 0.03 0.01 0.05 14 1 0.16 -0.24 -0.04 0.17 0.08 0.13 0.02 0.00 0.12 15 8 0.10 -0.02 0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 16 8 -0.02 0.16 -0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 17 16 -0.07 -0.19 -0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 18 1 -0.26 0.04 0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 19 1 0.20 0.02 -0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0462 454.8280 568.7267 Red. masses -- 6.2557 2.6999 6.2536 Frc consts -- 0.7040 0.3291 1.1918 IR Inten -- 21.7397 1.4270 1.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 -0.05 0.03 -0.03 0.00 0.10 -0.21 -0.10 2 6 0.14 -0.02 -0.12 0.06 -0.02 0.13 0.18 0.00 -0.05 3 6 -0.11 -0.05 0.06 -0.04 0.00 -0.12 0.14 0.01 0.03 4 6 -0.21 -0.03 0.02 -0.06 0.01 0.00 0.08 0.16 0.02 5 1 -0.02 0.09 -0.02 0.04 -0.02 0.19 -0.05 0.28 0.11 6 1 0.19 -0.27 -0.01 -0.06 0.13 -0.04 0.16 -0.22 -0.09 7 6 0.08 0.10 -0.03 0.06 -0.01 0.08 -0.03 0.31 0.07 8 6 -0.07 0.07 0.06 -0.01 0.04 -0.09 -0.04 -0.29 -0.06 9 1 -0.28 0.24 -0.08 -0.14 -0.09 0.07 0.14 0.18 -0.01 10 6 -0.10 0.14 -0.07 0.05 0.02 0.19 -0.25 -0.03 0.08 11 6 0.11 0.14 0.08 0.02 0.05 -0.19 -0.22 0.02 0.00 12 1 0.05 0.07 0.12 0.00 0.06 -0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 0.10 -0.04 0.56 -0.14 0.14 0.14 14 1 0.17 0.06 0.25 -0.04 0.08 -0.57 -0.09 -0.17 -0.13 15 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 0.01 0.06 -0.06 16 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 0.03 0.00 0.03 17 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 0.03 18 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 0.06 -0.21 -0.12 19 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.8919 639.2189 663.2194 Red. masses -- 6.2130 3.4180 5.8309 Frc consts -- 1.3795 0.8228 1.5111 IR Inten -- 36.0490 26.1575 68.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 2 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 3 6 0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 4 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 5 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 6 1 -0.05 0.07 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 7 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 8 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 9 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 10 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 0.05 0.02 0.05 11 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 17 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 18 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 19 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 16 17 18 A A A Frequencies -- 746.9119 792.7659 828.0886 Red. masses -- 4.9307 1.2671 4.6011 Frc consts -- 1.6207 0.4692 1.8589 IR Inten -- 22.7563 47.8240 13.0784 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 2 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 3 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 4 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 5 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 6 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 7 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 8 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 9 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 10 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 11 6 0.00 0.05 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 17 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 18 1 0.22 0.32 0.16 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8353 873.4581 897.5074 Red. masses -- 1.9685 2.7170 1.4064 Frc consts -- 0.8475 1.2213 0.6675 IR Inten -- 41.2833 16.6190 10.1405 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 0.15 0.22 0.03 -0.11 -0.02 -0.02 0.05 2 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 -0.01 0.01 -0.05 3 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.02 0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 0.06 5 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 -0.06 0.06 -0.51 6 1 0.38 0.47 0.03 0.22 -0.38 -0.02 0.12 0.18 0.02 7 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 0.02 0.01 0.09 8 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 -0.02 0.01 -0.09 9 1 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 10 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.03 11 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 0.02 -0.01 0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 0.09 -0.05 0.53 13 1 -0.03 -0.03 -0.31 0.03 -0.08 0.26 0.03 -0.02 0.18 14 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 -0.05 0.02 -0.43 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 16 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 19 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 22 23 24 A A A Frequencies -- 943.8490 971.1638 984.4321 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2897 8.7299 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 -0.01 0.00 -0.06 4 6 0.04 -0.03 0.11 0.05 -0.04 0.13 0.02 -0.01 0.05 5 1 0.08 -0.04 0.47 -0.06 0.04 -0.42 0.04 -0.02 0.25 6 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 -0.06 -0.02 -0.01 7 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 -0.01 0.01 -0.07 8 6 -0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 0.11 9 1 0.05 0.35 -0.08 0.01 0.38 -0.08 -0.01 0.14 -0.03 10 6 0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 0.01 -0.15 11 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 0.02 -0.01 0.13 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 -0.08 0.05 -0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 0.09 -0.06 0.58 14 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 -0.09 0.04 -0.52 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 0.06 0.00 0.00 19 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 -0.03 -0.12 -0.09 25 26 27 A A A Frequencies -- 1057.9555 1070.1926 1092.8314 Red. masses -- 2.3442 5.3146 1.7047 Frc consts -- 1.5459 3.5863 1.1995 IR Inten -- 95.1440 124.7444 39.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 0.06 0.00 0.03 -0.01 0.01 -0.03 2 6 -0.06 -0.07 -0.09 0.11 0.17 -0.03 -0.02 -0.04 0.07 3 6 -0.05 0.05 0.03 0.12 -0.16 -0.02 -0.04 0.05 0.00 4 6 -0.02 0.00 0.00 -0.06 0.08 0.02 -0.01 -0.01 0.01 5 1 -0.13 0.04 -0.10 0.38 0.00 -0.10 -0.16 -0.03 0.10 6 1 -0.66 0.13 -0.05 -0.14 0.10 -0.02 0.71 -0.06 0.04 7 6 0.08 0.04 0.02 -0.17 -0.05 0.03 0.04 0.00 -0.03 8 6 0.07 0.01 -0.01 -0.17 0.00 0.03 0.05 -0.02 -0.01 9 1 0.03 -0.01 -0.01 -0.06 -0.06 0.06 -0.02 0.01 0.00 10 6 -0.01 -0.08 -0.01 0.04 0.19 0.01 0.00 -0.05 0.00 11 6 -0.02 0.07 0.00 0.05 -0.18 -0.02 -0.01 0.05 0.01 12 1 -0.15 -0.01 -0.01 0.40 0.05 -0.06 -0.13 -0.04 0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.12 -0.14 -0.03 -0.27 0.29 0.07 0.05 -0.03 0.00 15 8 0.01 0.00 0.00 0.06 -0.05 -0.02 0.00 0.00 0.00 16 8 0.01 0.01 0.19 0.01 0.01 0.27 0.00 0.00 0.13 17 16 0.00 -0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.58 -0.05 -0.08 -0.17 -0.09 -0.13 -0.59 -0.01 0.02 19 1 0.06 0.01 -0.01 -0.08 0.04 0.03 0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.4478 1151.4772 1155.3814 Red. masses -- 5.7813 1.2203 1.3544 Frc consts -- 4.2305 0.9533 1.0652 IR Inten -- 37.1544 4.8575 4.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 3 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 4 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 5 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 6 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 7 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 8 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 9 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 10 6 -0.09 0.05 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 11 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.08 0.05 0.02 -0.18 0.29 0.06 0.17 -0.40 -0.06 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.10 -0.12 -0.01 -0.04 -0.07 0.02 0.00 0.01 19 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.4767 1204.4044 1235.0006 Red. masses -- 1.3677 1.1580 1.1518 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.1610 39.3989 44.0157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 2 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 3 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 4 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 5 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 6 1 0.02 0.05 0.00 0.40 0.48 -0.08 -0.24 0.42 -0.12 7 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 8 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 9 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 10 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 15 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6875 1245.3191 1275.7838 Red. masses -- 1.1662 1.2192 1.4356 Frc consts -- 1.0611 1.1140 1.3767 IR Inten -- 19.1749 4.1086 45.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 2 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 4 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 5 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.32 0.00 -0.05 6 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 7 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 8 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 9 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 10 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 11 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.06 0.00 -0.22 -0.35 0.00 14 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 19 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 37 38 39 A A A Frequencies -- 1282.1281 1304.2734 1347.7586 Red. masses -- 2.0782 1.3125 4.2144 Frc consts -- 2.0128 1.3154 4.5103 IR Inten -- 32.9827 16.4831 1.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 -0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 2 6 -0.06 0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 3 6 0.05 0.16 0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 4 6 -0.14 -0.07 0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 5 1 -0.60 -0.10 0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 6 1 -0.01 0.10 -0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 7 6 -0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 -0.11 -0.03 8 6 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 9 1 0.05 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 10 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 11 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 12 1 0.65 0.02 -0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 13 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 14 1 0.06 -0.10 -0.02 0.17 -0.21 -0.05 -0.32 0.16 0.07 15 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 19 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8453 1535.3718 1645.0413 Red. masses -- 4.6877 4.9086 10.4031 Frc consts -- 6.0321 6.8176 16.5870 IR Inten -- 18.4845 35.5380 0.9212 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.07 -0.05 -0.02 0.00 -0.03 0.00 2 6 -0.24 -0.11 0.03 -0.23 0.16 0.05 0.17 0.44 0.01 3 6 0.26 -0.05 -0.05 -0.17 -0.19 0.01 -0.11 -0.32 -0.01 4 6 -0.07 -0.01 0.01 0.04 0.05 0.00 0.02 0.04 0.00 5 1 -0.05 0.14 0.02 -0.49 0.01 0.08 0.03 -0.04 -0.01 6 1 -0.03 -0.04 0.00 0.07 -0.03 0.01 0.07 0.01 0.00 7 6 0.01 0.18 0.02 0.20 0.08 -0.03 -0.26 -0.13 0.03 8 6 -0.06 0.17 0.03 0.20 -0.04 -0.04 0.34 0.19 -0.04 9 1 0.06 -0.04 0.01 0.08 0.06 -0.04 0.08 0.05 -0.06 10 6 -0.17 -0.17 0.01 -0.04 0.22 0.03 -0.26 -0.40 0.01 11 6 0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 0.20 0.01 12 1 0.09 0.15 0.00 -0.48 -0.09 0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 -0.18 -0.15 0.02 0.02 0.14 0.01 14 1 -0.22 0.47 0.08 -0.21 0.14 0.05 0.07 0.06 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 0.09 -0.02 -0.03 0.20 0.00 -0.04 19 1 0.07 -0.02 -0.05 0.11 0.05 0.02 0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.6032 2648.0278 2663.5922 Red. masses -- 10.6720 1.0840 1.0861 Frc consts -- 17.0687 4.4785 4.5400 IR Inten -- 16.7556 51.2269 102.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 2 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 5 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 7 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 10 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 1 0.14 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6780 2732.1634 2747.7478 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6096 4.7577 IR Inten -- 65.6075 102.7468 26.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 6 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4752 2757.7478 2767.2825 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.1255 206.0319 130.6538 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 6 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 7 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 11 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.879172449.015572931.68463 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14881 0.73693 0.61560 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03397 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.29 139.95 203.35 324.47 366.69 (Kelvin) 423.58 487.71 565.46 590.04 628.81 654.40 818.27 883.25 919.69 954.22 1074.64 1140.61 1191.43 1229.92 1256.71 1291.31 1357.99 1397.29 1416.38 1522.16 1539.77 1572.34 1603.44 1656.72 1662.33 1672.54 1732.87 1776.89 1787.95 1791.73 1835.57 1844.69 1876.56 1939.12 2126.29 2209.05 2366.84 2370.53 3809.92 3832.31 3901.49 3930.97 3953.39 3960.19 3967.78 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145954 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.592 97.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.887 Vibration 1 0.593 1.984 5.966 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137041D-45 -45.863150 -105.603805 Total V=0 0.293162D+17 16.467107 37.916916 Vib (Bot) 0.182107D-59 -59.739673 -137.555681 Vib (Bot) 1 0.739449D+01 0.868908 2.000735 Vib (Bot) 2 0.211090D+01 0.324467 0.747113 Vib (Bot) 3 0.143812D+01 0.157795 0.363337 Vib (Bot) 4 0.875065D+00 -0.057960 -0.133457 Vib (Bot) 5 0.764005D+00 -0.116904 -0.269181 Vib (Bot) 6 0.647999D+00 -0.188426 -0.433866 Vib (Bot) 7 0.548138D+00 -0.261110 -0.601228 Vib (Bot) 8 0.455816D+00 -0.341211 -0.785667 Vib (Bot) 9 0.431380D+00 -0.365140 -0.840765 Vib (Bot) 10 0.396473D+00 -0.401787 -0.925148 Vib (Bot) 11 0.375557D+00 -0.425325 -0.979346 Vib (Bot) 12 0.270954D+00 -0.567104 -1.305805 Vib (Bot) 13 0.239753D+00 -0.620236 -1.428145 Vib (V=0) 0.389569D+03 2.590584 5.965040 Vib (V=0) 1 0.791138D+01 0.898252 2.068302 Vib (V=0) 2 0.266931D+01 0.426398 0.981819 Vib (V=0) 3 0.202256D+01 0.305902 0.704364 Vib (V=0) 4 0.150784D+01 0.178355 0.410677 Vib (V=0) 5 0.141307D+01 0.150165 0.345767 Vib (V=0) 6 0.131848D+01 0.120072 0.276476 Vib (V=0) 7 0.124193D+01 0.094096 0.216664 Vib (V=0) 8 0.117659D+01 0.070623 0.162617 Vib (V=0) 9 0.116037D+01 0.064597 0.148739 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112533D+01 0.051281 0.118080 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105451D+01 0.023051 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879041D+06 5.944009 13.686587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015019 0.000020903 0.000009904 2 6 -0.000006156 0.000011721 -0.000003693 3 6 0.000005667 -0.000013865 0.000001069 4 6 0.000026851 -0.000017994 -0.000015934 5 1 0.000003049 0.000003769 0.000000701 6 1 -0.000003579 -0.000003301 -0.000004756 7 6 -0.000026494 0.000000968 0.000002318 8 6 -0.000026877 -0.000009849 0.000005739 9 1 -0.000003049 0.000002202 0.000003452 10 6 0.000019484 0.000022186 -0.000003609 11 6 0.000023744 -0.000016152 -0.000001168 12 1 0.000003505 -0.000001729 -0.000000950 13 1 -0.000000591 -0.000004151 -0.000000809 14 1 -0.000001288 0.000004265 -0.000000039 15 8 -0.000017844 0.000021203 0.000012955 16 8 0.000000011 0.000008131 -0.000030100 17 16 -0.000006039 -0.000028303 0.000025222 18 1 0.000000398 -0.000007755 0.000001581 19 1 -0.000005810 0.000007752 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030100 RMS 0.000012867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030688 RMS 0.000005880 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19257 0.20706 0.24242 0.24998 Eigenvalues --- 0.25243 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35813 0.37866 0.40878 Eigenvalues --- 0.48196 0.49699 0.52474 0.53133 0.53986 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 66.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011016 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 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R2 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 R3 3.44499 -0.00001 0.00000 -0.00009 -0.00009 3.44490 R4 2.09405 0.00001 0.00000 0.00005 0.00005 2.09409 R5 2.65466 -0.00001 0.00000 -0.00008 -0.00008 2.65458 R6 2.66242 0.00000 0.00000 0.00006 0.00006 2.66248 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.65762 0.00000 0.00000 0.00007 0.00007 2.65769 R9 2.10121 0.00000 0.00000 0.00002 0.00002 2.10124 R10 2.69700 -0.00002 0.00000 -0.00009 -0.00009 2.69690 R11 2.09958 0.00001 0.00000 0.00004 0.00004 2.09963 R12 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R13 2.63299 -0.00002 0.00000 -0.00009 -0.00009 2.63290 R14 2.63341 -0.00002 0.00000 -0.00009 -0.00009 2.63332 R15 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R16 2.64558 0.00000 0.00000 0.00007 0.00007 2.64565 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18838 0.00001 0.00000 0.00010 0.00010 3.18848 R20 2.76660 -0.00003 0.00000 -0.00006 -0.00006 2.76654 A1 1.91352 0.00000 0.00000 -0.00003 -0.00003 1.91348 A2 1.98418 0.00000 0.00000 0.00007 0.00007 1.98425 A3 1.93648 0.00000 0.00000 -0.00004 -0.00004 1.93645 A4 1.87497 0.00000 0.00000 0.00007 0.00007 1.87503 A5 1.85357 0.00000 0.00000 -0.00006 -0.00006 1.85352 A6 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A7 2.14549 0.00000 0.00000 -0.00001 -0.00001 2.14548 A8 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A9 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A10 2.16004 0.00000 0.00000 0.00002 0.00002 2.16006 A11 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A12 2.03652 0.00000 0.00000 -0.00002 -0.00002 2.03651 A13 1.92879 0.00000 0.00000 -0.00004 -0.00004 1.92875 A14 2.00153 0.00000 0.00000 0.00005 0.00005 2.00157 A15 1.95189 0.00000 0.00000 -0.00005 -0.00005 1.95183 A16 1.88229 0.00000 0.00000 0.00005 0.00005 1.88234 A17 1.90902 0.00000 0.00000 -0.00005 -0.00005 1.90897 A18 1.78351 0.00000 0.00000 0.00006 0.00006 1.78357 A19 2.08779 0.00000 0.00000 -0.00005 -0.00005 2.08774 A20 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A21 2.08669 0.00000 0.00000 0.00007 0.00007 2.08676 A22 2.10884 0.00000 0.00000 -0.00002 -0.00002 2.10883 A23 2.08857 0.00000 0.00000 -0.00005 -0.00005 2.08852 A24 2.08577 0.00000 0.00000 0.00007 0.00007 2.08584 A25 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A26 2.09725 0.00000 0.00000 0.00006 0.00006 2.09731 A27 2.09649 -0.00001 0.00000 -0.00008 -0.00008 2.09642 A28 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A29 2.09562 0.00000 0.00000 0.00006 0.00006 2.09569 A30 2.09486 -0.00001 0.00000 -0.00007 -0.00007 2.09479 A31 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A32 1.69653 0.00000 0.00000 0.00006 0.00006 1.69659 A33 1.87763 0.00000 0.00000 0.00004 0.00004 1.87767 A34 1.91649 0.00000 0.00000 -0.00010 -0.00010 1.91639 D1 -1.69390 0.00000 0.00000 -0.00033 -0.00033 -1.69423 D2 1.42705 0.00000 0.00000 -0.00026 -0.00026 1.42680 D3 0.40484 0.00000 0.00000 -0.00022 -0.00022 0.40462 D4 -2.75739 0.00000 0.00000 -0.00015 -0.00015 -2.75754 D5 2.54741 0.00000 0.00000 -0.00022 -0.00022 2.54719 D6 -0.61482 0.00000 0.00000 -0.00014 -0.00014 -0.61497 D7 -0.79666 0.00000 0.00000 0.00019 0.00019 -0.79647 D8 1.18383 0.00000 0.00000 0.00012 0.00012 1.18395 D9 1.32370 0.00000 0.00000 0.00025 0.00025 1.32395 D10 -2.97899 0.00000 0.00000 0.00017 0.00017 -2.97883 D11 -2.96153 0.00000 0.00000 0.00020 0.00020 -2.96132 D12 -0.98104 0.00000 0.00000 0.00013 0.00013 -0.98091 D13 -0.04919 0.00000 0.00000 0.00017 0.00017 -0.04902 D14 3.12231 0.00000 0.00000 0.00010 0.00010 3.12240 D15 3.11331 0.00000 0.00000 0.00009 0.00009 3.11340 D16 0.00162 0.00000 0.00000 0.00002 0.00002 0.00164 D17 0.02276 0.00000 0.00000 -0.00006 -0.00006 0.02270 D18 -3.12187 0.00000 0.00000 -0.00008 -0.00008 -3.12195 D19 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D20 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D21 -1.89690 0.00000 0.00000 -0.00012 -0.00012 -1.89702 D22 0.23489 0.00000 0.00000 -0.00005 -0.00005 0.23483 D23 2.25506 0.00000 0.00000 0.00001 0.00001 2.25507 D24 1.21558 0.00000 0.00000 -0.00005 -0.00005 1.21553 D25 -2.93582 0.00000 0.00000 0.00002 0.00002 -2.93580 D26 -0.91565 0.00000 0.00000 0.00008 0.00008 -0.91557 D27 -0.00325 0.00000 0.00000 -0.00005 -0.00005 -0.00330 D28 3.13608 0.00000 0.00000 -0.00002 -0.00002 3.13606 D29 -3.11702 0.00000 0.00000 -0.00011 -0.00011 -3.11714 D30 0.02230 0.00000 0.00000 -0.00008 -0.00008 0.02222 D31 -0.84766 0.00000 0.00000 0.00010 0.00010 -0.84757 D32 1.30917 0.00000 0.00000 0.00011 0.00011 1.30928 D33 -2.96297 0.00000 0.00000 0.00010 0.00010 -2.96287 D34 0.00021 0.00000 0.00000 0.00002 0.00002 0.00024 D35 -3.13921 0.00000 0.00000 -0.00003 -0.00003 -3.13924 D36 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D37 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D38 0.00334 0.00000 0.00000 0.00006 0.00006 0.00340 D39 -3.14089 0.00000 0.00000 0.00003 0.00003 -3.14086 D40 -3.13599 0.00000 0.00000 0.00003 0.00003 -3.13596 D41 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D42 -0.00181 0.00000 0.00000 -0.00005 -0.00005 -0.00185 D43 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D44 -3.14076 0.00000 0.00000 -0.00002 -0.00002 -3.14078 D45 -0.00134 0.00000 0.00000 0.00003 0.00003 -0.00131 D46 1.06470 0.00000 0.00000 -0.00016 -0.00016 1.06454 D47 -0.88415 0.00000 0.00000 -0.00021 -0.00021 -0.88435 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.119282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1096 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1119 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4272 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1111 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6364 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.685 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9524 -DE/DX = 0.0 ! ! A4 A(6,1,17) 107.4277 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.2019 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.6103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9277 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8621 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1998 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7614 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5338 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6841 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5115 -DE/DX = 0.0 ! ! A14 A(3,4,15) 114.679 -DE/DX = 0.0 ! ! A15 A(3,4,19) 111.8349 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.8473 -DE/DX = 0.0 ! ! A17 A(9,4,19) 109.3788 -DE/DX = 0.0 ! ! A18 A(15,4,19) 102.1875 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6215 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8196 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5587 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8278 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6663 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5058 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7161 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1635 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1203 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9026 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0704 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0268 -DE/DX = 0.0 ! ! A31 A(4,15,17) 117.8017 -DE/DX = 0.0 ! ! A32 A(1,17,15) 97.204 -DE/DX = 0.0 ! ! A33 A(1,17,16) 107.5803 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -97.0532 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 81.7641 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 23.1957 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -157.987 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 145.9558 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -35.2269 -DE/DX = 0.0 ! ! D7 D(2,1,17,15) -45.6452 -DE/DX = 0.0 ! ! D8 D(2,1,17,16) 67.8285 -DE/DX = 0.0 ! ! D9 D(6,1,17,15) 75.8424 -DE/DX = 0.0 ! ! D10 D(6,1,17,16) -170.6838 -DE/DX = 0.0 ! ! D11 D(18,1,17,15) -169.683 -DE/DX = 0.0 ! ! D12 D(18,1,17,16) -56.2092 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8182 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 178.895 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 178.3795 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.0927 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 1.304 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -178.8702 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) -179.8331 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.0074 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -108.6843 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 13.4582 -DE/DX = 0.0 ! ! D23 D(2,3,4,19) 129.2054 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 69.6474 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -168.2101 -DE/DX = 0.0 ! ! D26 D(8,3,4,19) -52.4629 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) -0.1863 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) 179.6839 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) -178.5923 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 1.278 -DE/DX = 0.0 ! ! D31 D(3,4,15,17) -48.5676 -DE/DX = 0.0 ! ! D32 D(9,4,15,17) 75.0097 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) -169.7658 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.0123 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.8635 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.8382 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0376 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1915 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.9595 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.6789 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.17 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1036 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7723 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.9526 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0767 -DE/DX = 0.0 ! ! D46 D(4,15,17,1) 61.003 -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 Tue Nov 21 10:51:36 2017.