Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7720. 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-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\alternate diels alder exo product PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- alternate diels alder exo product PM6 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67666 -1.24139 -0.70958 C -1.43506 0.05122 -0.41887 C -0.80247 0.84474 0.66433 C 0.4195 0.1666 1.23573 C 0.11984 -1.25773 1.56583 C -0.45904 -1.98086 0.59389 H -1.11362 -1.85453 -1.52303 H 0.87879 0.7322 2.0658 H 0.37433 -1.62723 2.55168 H -0.74855 -3.01854 0.6622 C -1.22638 2.0384 1.08752 H -2.08325 2.54798 0.67029 H -0.73983 2.60296 1.86914 C -2.53505 0.39299 -1.09059 H -3.08665 1.30531 -0.90537 H -2.96155 -0.20584 -1.88313 S 1.60174 0.08465 -0.22336 O 1.71348 1.43655 -0.7528 O 0.63023 -0.89639 -1.21861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5266 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.1084 estimate D2E/DX2 ! ! R4 R(1,19) 1.4443 estimate D2E/DX2 ! ! R5 R(2,3) 1.4843 estimate D2E/DX2 ! ! R6 R(2,14) 1.3334 estimate D2E/DX2 ! ! R7 R(3,4) 1.5098 estimate D2E/DX2 ! ! R8 R(3,11) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.4925 estimate D2E/DX2 ! ! R10 R(4,8) 1.1045 estimate D2E/DX2 ! ! R11 R(4,17) 1.8797 estimate D2E/DX2 ! ! R12 R(5,6) 1.3426 estimate D2E/DX2 ! ! R13 R(5,9) 1.0831 estimate D2E/DX2 ! ! R14 R(6,10) 1.0795 estimate D2E/DX2 ! ! R15 R(11,12) 1.0807 estimate D2E/DX2 ! ! R16 R(11,13) 1.08 estimate D2E/DX2 ! ! R17 R(14,15) 1.0821 estimate D2E/DX2 ! ! R18 R(14,16) 1.081 estimate D2E/DX2 ! ! R19 R(17,18) 1.4562 estimate D2E/DX2 ! ! R20 R(17,19) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.7198 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.3485 estimate D2E/DX2 ! ! A3 A(2,1,19) 108.3231 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.7231 estimate D2E/DX2 ! ! A5 A(6,1,19) 106.8562 estimate D2E/DX2 ! ! A6 A(7,1,19) 103.3087 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3281 estimate D2E/DX2 ! ! A8 A(1,2,14) 122.0671 estimate D2E/DX2 ! ! A9 A(3,2,14) 125.6043 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3954 estimate D2E/DX2 ! ! A11 A(2,3,11) 125.015 estimate D2E/DX2 ! ! A12 A(4,3,11) 122.5756 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.4777 estimate D2E/DX2 ! ! A14 A(3,4,8) 113.0157 estimate D2E/DX2 ! ! A15 A(3,4,17) 103.5824 estimate D2E/DX2 ! ! A16 A(5,4,8) 113.9525 estimate D2E/DX2 ! ! A17 A(5,4,17) 104.8541 estimate D2E/DX2 ! ! A18 A(8,4,17) 110.1308 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.1325 estimate D2E/DX2 ! ! A20 A(4,5,9) 118.6654 estimate D2E/DX2 ! ! A21 A(6,5,9) 125.2015 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9652 estimate D2E/DX2 ! ! A23 A(1,6,10) 119.0344 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.9836 estimate D2E/DX2 ! ! A25 A(3,11,12) 123.4191 estimate D2E/DX2 ! ! A26 A(3,11,13) 123.611 estimate D2E/DX2 ! ! A27 A(12,11,13) 112.9617 estimate D2E/DX2 ! ! A28 A(2,14,15) 123.3936 estimate D2E/DX2 ! ! A29 A(2,14,16) 123.5608 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.0422 estimate D2E/DX2 ! ! A31 A(4,17,18) 106.8586 estimate D2E/DX2 ! ! A32 A(4,17,19) 96.8941 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4892 estimate D2E/DX2 ! ! A34 A(1,19,17) 116.6206 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 51.0903 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -129.1697 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.2627 estimate D2E/DX2 ! ! D4 D(7,1,2,14) 0.4773 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -64.6785 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 115.0615 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -53.1307 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 128.2704 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 177.4294 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -1.1695 estimate D2E/DX2 ! ! D11 D(19,1,6,5) 63.5815 estimate D2E/DX2 ! ! D12 D(19,1,6,10) -115.0174 estimate D2E/DX2 ! ! D13 D(2,1,19,17) 57.4425 estimate D2E/DX2 ! ! D14 D(6,1,19,17) -59.5323 estimate D2E/DX2 ! ! D15 D(7,1,19,17) 179.0857 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.2508 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 177.4094 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 179.0202 estimate D2E/DX2 ! ! D19 D(14,2,3,11) -2.3196 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -179.7273 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -0.4494 estimate D2E/DX2 ! ! D22 D(3,2,14,15) -0.0231 estimate D2E/DX2 ! ! D23 D(3,2,14,16) 179.2548 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -49.052 estimate D2E/DX2 ! ! D25 D(2,3,4,8) -178.0639 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 62.7715 estimate D2E/DX2 ! ! D27 D(11,3,4,5) 132.2502 estimate D2E/DX2 ! ! D28 D(11,3,4,8) 3.2383 estimate D2E/DX2 ! ! D29 D(11,3,4,17) -115.9263 estimate D2E/DX2 ! ! D30 D(2,3,11,12) -0.2212 estimate D2E/DX2 ! ! D31 D(2,3,11,13) -179.0998 estimate D2E/DX2 ! ! D32 D(4,3,11,12) 178.3087 estimate D2E/DX2 ! ! D33 D(4,3,11,13) -0.5699 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 50.4893 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -129.2457 estimate D2E/DX2 ! ! D36 D(8,4,5,6) 178.9942 estimate D2E/DX2 ! ! D37 D(8,4,5,9) -0.7408 estimate D2E/DX2 ! ! D38 D(17,4,5,6) -60.5125 estimate D2E/DX2 ! ! D39 D(17,4,5,9) 119.7525 estimate D2E/DX2 ! ! D40 D(3,4,17,18) 52.9424 estimate D2E/DX2 ! ! D41 D(3,4,17,19) -62.0313 estimate D2E/DX2 ! ! D42 D(5,4,17,18) 168.8187 estimate D2E/DX2 ! ! D43 D(5,4,17,19) 53.845 estimate D2E/DX2 ! ! D44 D(8,4,17,18) -68.1864 estimate D2E/DX2 ! ! D45 D(8,4,17,19) 176.8399 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 1.9111 estimate D2E/DX2 ! ! D47 D(4,5,6,10) -179.6028 estimate D2E/DX2 ! ! D48 D(9,5,6,1) -178.3735 estimate D2E/DX2 ! ! D49 D(9,5,6,10) 0.1126 estimate D2E/DX2 ! ! D50 D(4,17,19,1) 3.33 estimate D2E/DX2 ! ! D51 D(18,17,19,1) -107.8652 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676655 -1.241393 -0.709580 2 6 0 -1.435061 0.051221 -0.418866 3 6 0 -0.802470 0.844744 0.664325 4 6 0 0.419504 0.166603 1.235730 5 6 0 0.119836 -1.257729 1.565834 6 6 0 -0.459036 -1.980856 0.593886 7 1 0 -1.113618 -1.854527 -1.523025 8 1 0 0.878791 0.732196 2.065800 9 1 0 0.374333 -1.627227 2.551680 10 1 0 -0.748547 -3.018544 0.662198 11 6 0 -1.226380 2.038398 1.087520 12 1 0 -2.083250 2.547975 0.670293 13 1 0 -0.739833 2.602956 1.869140 14 6 0 -2.535046 0.392987 -1.090594 15 1 0 -3.086646 1.305310 -0.905371 16 1 0 -2.961553 -0.205835 -1.883131 17 16 0 1.601736 0.084649 -0.223364 18 8 0 1.713476 1.436549 -0.752804 19 8 0 0.630232 -0.896389 -1.218614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526612 0.000000 3 C 2.501082 1.484302 0.000000 4 C 2.639744 2.488054 1.509834 0.000000 5 C 2.410845 2.840790 2.466528 1.492478 0.000000 6 C 1.514327 2.471362 2.847266 2.407359 1.342642 7 H 1.108405 2.225841 3.488177 3.747821 3.379146 8 H 3.743955 3.462832 2.191675 1.104471 2.187643 9 H 3.448081 3.862025 3.325299 2.225217 1.083139 10 H 2.246154 3.326178 3.863665 3.440704 2.161277 11 C 3.780052 2.502323 1.335516 2.496901 3.592427 12 H 4.271050 2.800035 2.131063 3.500633 4.487646 13 H 4.629558 3.497094 2.132325 2.771477 3.966852 14 C 2.503994 1.333413 2.507119 3.767280 4.102423 15 H 3.511707 2.130061 2.809542 4.263104 4.791404 16 H 2.769542 2.130804 3.500698 4.614927 4.743079 17 S 2.680645 3.043267 2.673190 1.879719 2.683139 18 O 3.589703 3.456000 2.947621 2.690984 3.895498 19 O 1.444333 2.408941 2.937625 2.682939 2.853808 6 7 8 9 10 6 C 0.000000 7 H 2.219403 0.000000 8 H 3.364069 4.851855 0.000000 9 H 2.156969 4.343833 2.461186 0.000000 10 H 1.079481 2.502681 4.322774 2.601301 0.000000 11 C 4.121516 4.688553 2.663633 4.259443 5.097243 12 H 4.811883 5.013268 3.744086 5.197273 5.724302 13 H 4.766178 5.613880 2.481605 4.427378 5.749613 14 C 3.575251 2.694211 4.661777 5.080542 4.231123 15 H 4.466653 3.776097 4.988087 5.703451 5.159428 16 H 3.943210 2.502544 5.587683 5.728529 4.391745 17 S 3.030015 3.580876 2.486411 3.483950 3.992225 18 O 4.267557 4.406459 3.022803 4.701026 5.283147 19 O 2.376495 2.012885 3.674431 3.848990 3.153098 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.079992 1.801396 0.000000 14 C 3.027237 2.819364 4.106918 0.000000 15 H 2.823052 2.243599 3.858669 1.082083 0.000000 16 H 4.107575 3.856794 5.186992 1.081023 1.804223 17 S 3.678830 4.521694 4.025343 4.237939 4.892451 18 O 3.520194 4.204236 3.775423 4.387831 4.804339 19 O 4.168721 4.774369 4.863817 3.420214 4.331372 16 17 18 19 16 H 0.000000 17 S 4.864444 0.000000 18 O 5.082417 1.456168 0.000000 19 O 3.717441 1.701992 2.614000 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 -0.485034 -1.394356 -0.537600 2 6 0 -1.385249 -0.169576 -0.395925 3 6 0 -0.832223 0.830159 0.551622 4 6 0 0.470528 0.379684 1.167665 5 6 0 0.346153 -1.011789 1.692858 6 6 0 -0.159940 -1.921060 0.844457 7 1 0 -0.860490 -2.157722 -1.248141 8 1 0 0.874025 1.101059 1.900239 9 1 0 0.658968 -1.213090 2.710116 10 1 0 -0.324146 -2.966223 1.058820 11 6 0 -1.386433 2.013695 0.826755 12 1 0 -2.304232 2.360854 0.373876 13 1 0 -0.956566 2.730619 1.510581 14 6 0 -2.528991 -0.049776 -1.070826 15 1 0 -3.180901 0.810106 -0.990078 16 1 0 -2.895397 -0.795034 -1.762888 17 16 0 1.629384 0.236960 -0.305436 18 8 0 1.572321 1.508713 -1.012413 19 8 0 0.763396 -0.974189 -1.130034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575714 1.1251557 0.9672829 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 352.8827681910 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) = -0.323432423430E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.413743 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250486 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851043 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850358 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312981 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843090 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652841 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572436 Mulliken charges: 1 1 C 0.156446 2 C -0.045795 3 C 0.085317 4 C -0.413743 5 C -0.095522 6 C -0.250486 7 H 0.148957 8 H 0.178937 9 H 0.149642 10 H 0.164211 11 C -0.357960 12 H 0.162671 13 H 0.160806 14 C -0.312981 15 H 0.160752 16 H 0.156910 17 S 1.177116 18 O -0.652841 19 O -0.572436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305402 2 C -0.045795 3 C 0.085317 4 C -0.234806 5 C 0.054120 6 C -0.086275 11 C -0.034483 14 C 0.004681 17 S 1.177116 18 O -0.652841 19 O -0.572436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7520 Y= -1.5061 Z= 3.4681 Tot= 3.8550 N-N= 3.528827681910D+02 E-N=-6.338402967402D+02 KE=-3.453725231524D+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 0.000049197 0.000050931 -0.000033866 2 6 -0.000092714 0.000109541 -0.000091325 3 6 -0.000095318 0.000226574 0.000066527 4 6 0.000000929 0.000053073 -0.000030906 5 6 -0.000049647 0.000064774 -0.000012951 6 6 -0.000051667 0.000073506 -0.000035016 7 1 0.000009999 0.000010633 0.000000250 8 1 0.000000340 0.000004234 -0.000004369 9 1 -0.000012146 0.000014261 -0.000013501 10 1 -0.000006657 0.000018838 -0.000004854 11 6 -0.000102848 -0.000250453 0.000107489 12 1 0.000000225 -0.000034272 0.000021574 13 1 -0.000025908 -0.000043605 -0.000007615 14 6 0.000051676 -0.000032659 0.000112055 15 1 0.000023903 -0.000040863 0.000010273 16 1 0.000001782 -0.000000217 0.000011174 17 16 0.000145692 0.000099208 0.000005521 18 8 0.000087549 -0.000265158 -0.000146436 19 8 0.000065613 -0.000058348 0.000045974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265158 RMS 0.000080490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338473 RMS 0.000100678 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10585 0.11366 0.12622 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33192 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.69345304D-05 EMin= 8.59050123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599533 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R2 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R3 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R4 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72927 R5 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R6 2.51978 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R7 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R8 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R9 2.82038 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R10 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R11 3.55215 0.00027 0.00000 0.00135 0.00134 3.55350 R12 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R13 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R16 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R17 2.04484 -0.00004 0.00000 -0.00013 -0.00013 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 A1 1.89752 -0.00014 0.00000 -0.00076 -0.00076 1.89676 A2 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99568 A3 1.89059 0.00027 0.00000 0.00154 0.00154 1.89213 A4 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00228 A5 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86462 A6 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A7 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A8 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A9 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A10 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A11 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A12 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A13 1.92820 -0.00016 0.00000 -0.00226 -0.00226 1.92594 A14 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A15 1.80785 0.00030 0.00000 0.00345 0.00345 1.81131 A16 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98859 A17 1.83005 -0.00013 0.00000 -0.00086 -0.00086 1.82919 A18 1.92215 0.00001 0.00000 0.00031 0.00031 1.92245 A19 2.02689 0.00003 0.00000 -0.00016 -0.00017 2.02673 A20 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A21 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A24 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A25 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A26 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A29 2.15654 0.00000 0.00000 0.00003 0.00003 2.15657 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.86503 0.00034 0.00000 0.00239 0.00239 1.86742 A32 1.69112 -0.00008 0.00000 -0.00002 -0.00002 1.69110 A33 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 A34 2.03541 0.00006 0.00000 -0.00008 -0.00008 2.03533 D1 0.89169 0.00004 0.00000 -0.00262 -0.00262 0.88907 D2 -2.25444 0.00009 0.00000 0.00317 0.00317 -2.25127 D3 -3.12872 -0.00004 0.00000 -0.00336 -0.00336 -3.13209 D4 0.00833 0.00000 0.00000 0.00243 0.00243 0.01076 D5 -1.12885 0.00011 0.00000 -0.00261 -0.00261 -1.13146 D6 2.00820 0.00015 0.00000 0.00318 0.00318 2.01138 D7 -0.92731 -0.00011 0.00000 -0.00135 -0.00135 -0.92866 D8 2.23874 -0.00010 0.00000 -0.00079 -0.00079 2.23795 D9 3.09673 -0.00001 0.00000 -0.00058 -0.00058 3.09615 D10 -0.02041 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D11 1.10971 0.00008 0.00000 -0.00013 -0.00013 1.10958 D12 -2.00743 0.00009 0.00000 0.00043 0.00043 -2.00700 D13 1.00256 -0.00014 0.00000 -0.00100 -0.00101 1.00156 D14 -1.03903 -0.00006 0.00000 -0.00071 -0.00071 -1.03974 D15 3.12564 -0.00002 0.00000 -0.00044 -0.00044 3.12520 D16 -0.02183 0.00007 0.00000 0.00546 0.00546 -0.01637 D17 3.09638 0.00011 0.00000 0.01299 0.01299 3.10937 D18 3.12449 0.00003 0.00000 -0.00057 -0.00057 3.12392 D19 -0.04049 0.00007 0.00000 0.00696 0.00696 -0.03353 D20 -3.13683 -0.00004 0.00000 -0.00367 -0.00367 -3.14050 D21 -0.00784 -0.00002 0.00000 -0.00311 -0.00311 -0.01095 D22 -0.00040 0.00001 0.00000 0.00292 0.00292 0.00252 D23 3.12859 0.00003 0.00000 0.00348 0.00348 3.13207 D24 -0.85612 -0.00014 0.00000 -0.00528 -0.00527 -0.86139 D25 -3.10780 -0.00002 0.00000 -0.00297 -0.00297 -3.11078 D26 1.09557 -0.00021 0.00000 -0.00547 -0.00547 1.09010 D27 2.30820 -0.00017 0.00000 -0.01259 -0.01259 2.29561 D28 0.05652 -0.00006 0.00000 -0.01029 -0.01029 0.04623 D29 -2.02330 -0.00024 0.00000 -0.01278 -0.01278 -2.03608 D30 -0.00386 0.00000 0.00000 -0.00327 -0.00327 -0.00713 D31 -3.12588 -0.00005 0.00000 -0.00497 -0.00497 -3.13085 D32 3.11207 0.00005 0.00000 0.00498 0.00498 3.11706 D33 -0.00995 0.00000 0.00000 0.00329 0.00329 -0.00666 D34 0.88120 0.00012 0.00000 0.00147 0.00147 0.88267 D35 -2.25576 0.00013 0.00000 0.00241 0.00241 -2.25335 D36 3.12404 -0.00003 0.00000 -0.00076 -0.00076 3.12328 D37 -0.01293 -0.00003 0.00000 0.00018 0.00018 -0.01275 D38 -1.05614 -0.00008 0.00000 -0.00110 -0.00110 -1.05725 D39 2.09008 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D40 0.92402 0.00005 0.00000 0.00137 0.00137 0.92539 D41 -1.08265 0.00014 0.00000 0.00161 0.00161 -1.08104 D42 2.94644 -0.00007 0.00000 -0.00005 -0.00005 2.94639 D43 0.93977 0.00003 0.00000 0.00019 0.00019 0.93996 D44 -1.19008 -0.00010 0.00000 -0.00071 -0.00071 -1.19079 D45 3.08644 0.00000 0.00000 -0.00047 -0.00047 3.08597 D46 0.03335 0.00002 0.00000 0.00136 0.00136 0.03472 D47 -3.13466 0.00001 0.00000 0.00076 0.00076 -3.13390 D48 -3.11320 0.00001 0.00000 0.00035 0.00034 -3.11286 D49 0.00197 0.00000 0.00000 -0.00026 -0.00026 0.00170 D50 0.05812 0.00001 0.00000 0.00058 0.00058 0.05870 D51 -1.88260 -0.00029 0.00000 -0.00183 -0.00183 -1.88443 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018229 0.001800 NO RMS Displacement 0.005995 0.001200 NO Predicted change in Energy=-8.476975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675947 -1.240699 -0.710179 2 6 0 -1.432206 0.053881 -0.422224 3 6 0 -0.800981 0.846487 0.662349 4 6 0 0.422197 0.169292 1.232457 5 6 0 0.119717 -1.253600 1.565617 6 6 0 -0.461070 -1.977384 0.595241 7 1 0 -1.113989 -1.854761 -1.522320 8 1 0 0.882287 0.735630 2.061571 9 1 0 0.373001 -1.621368 2.552389 10 1 0 -0.753363 -3.014109 0.665894 11 6 0 -1.231720 2.034743 1.093158 12 1 0 -2.092168 2.541473 0.679939 13 1 0 -0.748656 2.596799 1.878650 14 6 0 -2.533031 0.394762 -1.092756 15 1 0 -3.084863 1.306784 -0.907125 16 1 0 -2.960372 -0.204762 -1.884294 17 16 0 1.605603 0.080150 -0.226180 18 8 0 1.723040 1.428935 -0.762003 19 8 0 0.632334 -0.901165 -1.219125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526690 0.000000 3 C 2.501162 1.484240 0.000000 4 C 2.639664 2.487991 1.509894 0.000000 5 C 2.410912 2.840683 2.464537 1.492350 0.000000 6 C 1.514266 2.470704 2.845046 2.407160 1.342686 7 H 1.108389 2.225846 3.488194 3.747727 3.379169 8 H 3.743871 3.462788 2.191690 1.104469 2.187354 9 H 3.448123 3.861807 3.322769 2.225108 1.083109 10 H 2.246009 3.325267 3.860892 3.440491 2.161288 11 C 3.780136 2.502077 1.335322 2.496949 3.586474 12 H 4.271174 2.799719 2.130833 3.500649 4.481008 13 H 4.629656 3.496812 2.132069 2.771508 3.959499 14 C 2.503969 1.333278 2.506879 3.767071 4.101355 15 H 3.511599 2.129828 2.809134 4.262765 4.789503 16 H 2.769532 2.130689 3.500498 4.614740 4.742245 17 S 2.680367 3.044242 2.677388 1.880431 2.682776 18 O 3.589536 3.458583 2.956131 2.693839 3.896724 19 O 1.444267 2.410288 2.940854 2.683335 2.853379 6 7 8 9 10 6 C 0.000000 7 H 2.219326 0.000000 8 H 3.363804 4.851755 0.000000 9 H 2.157046 4.343831 2.460836 0.000000 10 H 1.079457 2.502483 4.322477 2.601401 0.000000 11 C 4.115699 4.688585 2.663559 4.251075 5.089429 12 H 4.804968 5.013348 3.743976 5.187713 5.714638 13 H 4.759516 5.613952 2.481409 4.416444 5.740479 14 C 3.573434 2.694172 4.661584 5.079063 4.228531 15 H 4.463983 3.776000 4.987750 5.700801 5.155618 16 H 3.941674 2.502529 5.587506 5.727330 4.389394 17 S 3.029739 3.580509 2.487297 3.483521 3.991862 18 O 4.267957 4.405619 3.026568 4.702356 5.283191 19 O 2.376069 2.012689 3.674852 3.848410 3.152457 11 12 13 14 15 11 C 0.000000 12 H 1.080692 0.000000 13 H 1.079934 1.801386 0.000000 14 C 3.026742 2.818719 4.106363 0.000000 15 H 2.822267 2.242470 3.857790 1.082016 0.000000 16 H 4.107169 3.856278 5.186539 1.081010 1.804198 17 S 3.689375 4.533505 4.038115 4.240074 4.895792 18 O 3.541078 4.227617 3.800821 4.392386 4.811643 19 O 4.176230 4.783420 4.872278 3.422709 4.334735 16 17 18 19 16 H 0.000000 17 S 4.866071 0.000000 18 O 5.085553 1.456063 0.000000 19 O 3.719538 1.701814 2.613038 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 -0.477707 -1.396936 -0.533496 2 6 0 -1.381936 -0.173649 -0.404190 3 6 0 -0.838944 0.831420 0.543420 4 6 0 0.463815 0.389925 1.166061 5 6 0 0.339923 -0.998408 1.699250 6 6 0 -0.160029 -1.913937 0.853873 7 1 0 -0.847446 -2.165646 -1.241242 8 1 0 0.861421 1.116690 1.896523 9 1 0 0.647317 -1.192542 2.719518 10 1 0 -0.323657 -2.957968 1.073988 11 6 0 -1.405534 2.008629 0.819533 12 1 0 -2.325784 2.347348 0.365325 13 1 0 -0.985112 2.727830 1.506739 14 6 0 -2.523646 -0.062293 -1.083693 15 1 0 -3.179779 0.794846 -1.009122 16 1 0 -2.884288 -0.812573 -1.773332 17 16 0 1.632350 0.239302 -0.299497 18 8 0 1.579216 1.504634 -1.017989 19 8 0 0.773794 -0.979048 -1.120884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589937 1.1216345 0.9667469 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 352.8244688483 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002499 0.002416 -0.001591 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323537315741E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 0.000061868 0.000082904 -0.000118737 2 6 -0.000009009 -0.000115014 0.000072685 3 6 0.000048164 0.000001815 0.000073386 4 6 0.000140881 0.000209951 -0.000239999 5 6 -0.000093850 -0.000114010 0.000000210 6 6 0.000031737 -0.000036409 0.000047791 7 1 -0.000004416 0.000010537 -0.000020072 8 1 0.000053287 0.000039419 -0.000082675 9 1 -0.000001059 -0.000010244 -0.000007997 10 1 -0.000008775 0.000000327 0.000005838 11 6 -0.000118039 -0.000049844 0.000149589 12 1 0.000017529 0.000018083 -0.000017340 13 1 0.000014456 0.000013754 -0.000029226 14 6 -0.000036424 0.000002640 -0.000017630 15 1 0.000018375 0.000020616 -0.000028511 16 1 0.000010699 0.000010799 -0.000026205 17 16 -0.000007939 0.000154105 0.000230024 18 8 -0.000045296 -0.000236695 -0.000011342 19 8 -0.000072189 -0.000002733 0.000020212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239999 RMS 0.000083432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218735 RMS 0.000049527 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.48D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3109D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00634 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07707 0.08235 0.10415 0.11293 0.12083 Eigenvalues --- 0.13432 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18318 0.20707 0.22687 Eigenvalues --- 0.24997 0.25029 0.28306 0.28585 0.29780 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37470 0.51661 0.58388 0.59008 Eigenvalues --- 0.93066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.58661047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31526 -0.31526 Iteration 1 RMS(Cart)= 0.00481561 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R2 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R3 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R4 2.72927 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R5 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R6 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R7 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R8 2.52339 0.00004 -0.00012 0.00013 0.00002 2.52341 R9 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R10 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R11 3.55350 -0.00018 0.00042 -0.00114 -0.00072 3.55278 R12 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R13 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R15 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R16 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00003 0.00003 2.04284 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 A1 1.89676 -0.00003 -0.00024 0.00005 -0.00019 1.89658 A2 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A3 1.89213 0.00006 0.00048 0.00009 0.00057 1.89270 A4 2.00228 0.00002 0.00000 0.00033 0.00032 2.00261 A5 1.86462 -0.00005 -0.00012 -0.00035 -0.00046 1.86416 A6 1.80291 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A7 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A8 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A9 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A10 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A11 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A12 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A13 1.92594 -0.00007 -0.00071 -0.00111 -0.00182 1.92412 A14 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A15 1.81131 0.00013 0.00109 0.00154 0.00263 1.81393 A16 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98925 A17 1.82919 -0.00006 -0.00027 -0.00017 -0.00044 1.82875 A18 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A19 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A20 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A21 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A22 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A23 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A24 2.19881 0.00001 0.00000 0.00002 0.00001 2.19883 A25 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A26 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.86742 0.00006 0.00075 0.00037 0.00112 1.86854 A32 1.69110 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.94503 -0.00010 -0.00026 -0.00114 -0.00140 1.94363 A34 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 0.88907 0.00003 -0.00083 -0.00212 -0.00295 0.88612 D2 -2.25127 -0.00001 0.00100 -0.00444 -0.00345 -2.25472 D3 -3.13209 0.00002 -0.00106 -0.00166 -0.00272 -3.13481 D4 0.01076 -0.00001 0.00077 -0.00399 -0.00322 0.00754 D5 -1.13146 0.00006 -0.00082 -0.00179 -0.00261 -1.13408 D6 2.01138 0.00003 0.00100 -0.00411 -0.00311 2.00827 D7 -0.92866 -0.00003 -0.00043 -0.00025 -0.00068 -0.92933 D8 2.23795 -0.00002 -0.00025 0.00000 -0.00025 2.23770 D9 3.09615 -0.00001 -0.00018 -0.00050 -0.00068 3.09547 D10 -0.02043 0.00000 -0.00001 -0.00026 -0.00026 -0.02069 D11 1.10958 0.00001 -0.00004 -0.00031 -0.00035 1.10923 D12 -2.00700 0.00001 0.00014 -0.00006 0.00008 -2.00693 D13 1.00156 -0.00005 -0.00032 -0.00091 -0.00123 1.00033 D14 -1.03974 -0.00002 -0.00022 -0.00084 -0.00106 -1.04080 D15 3.12520 -0.00002 -0.00014 -0.00099 -0.00113 3.12407 D16 -0.01637 0.00005 0.00172 0.00373 0.00545 -0.01092 D17 3.10937 0.00003 0.00410 0.00453 0.00863 3.11800 D18 3.12392 0.00008 -0.00018 0.00615 0.00597 3.12989 D19 -0.03353 0.00006 0.00219 0.00695 0.00914 -0.02439 D20 -3.14050 0.00005 -0.00116 0.00284 0.00168 -3.13881 D21 -0.01095 0.00000 -0.00098 0.00022 -0.00076 -0.01171 D22 0.00252 0.00001 0.00092 0.00020 0.00112 0.00364 D23 3.13207 -0.00004 0.00110 -0.00242 -0.00132 3.13074 D24 -0.86139 -0.00005 -0.00166 -0.00317 -0.00483 -0.86622 D25 -3.11078 -0.00007 -0.00094 -0.00323 -0.00417 -3.11494 D26 1.09010 -0.00009 -0.00172 -0.00305 -0.00478 1.08533 D27 2.29561 -0.00003 -0.00397 -0.00395 -0.00792 2.28770 D28 0.04623 -0.00005 -0.00324 -0.00401 -0.00726 0.03898 D29 -2.03608 -0.00007 -0.00403 -0.00383 -0.00786 -2.04394 D30 -0.00713 -0.00001 -0.00103 -0.00166 -0.00269 -0.00982 D31 -3.13085 0.00004 -0.00157 0.00093 -0.00063 -3.13148 D32 3.11706 -0.00004 0.00157 -0.00078 0.00080 3.11785 D33 -0.00666 0.00002 0.00104 0.00181 0.00285 -0.00381 D34 0.88267 0.00005 0.00046 0.00079 0.00125 0.88392 D35 -2.25335 0.00004 0.00076 0.00094 0.00170 -2.25165 D36 3.12328 0.00002 -0.00024 0.00044 0.00020 3.12348 D37 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D38 -1.05725 -0.00003 -0.00035 -0.00043 -0.00077 -1.05802 D39 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D40 0.92539 -0.00002 0.00043 -0.00080 -0.00036 0.92503 D41 -1.08104 0.00006 0.00051 0.00025 0.00076 -1.08027 D42 2.94639 -0.00007 -0.00002 -0.00146 -0.00147 2.94492 D43 0.93996 0.00002 0.00006 -0.00041 -0.00035 0.93961 D44 -1.19079 -0.00005 -0.00022 -0.00121 -0.00143 -1.19222 D45 3.08597 0.00003 -0.00015 -0.00016 -0.00030 3.08566 D46 0.03472 0.00000 0.00043 0.00067 0.00110 0.03581 D47 -3.13390 -0.00001 0.00024 0.00040 0.00064 -3.13326 D48 -3.11286 0.00001 0.00011 0.00051 0.00062 -3.11224 D49 0.00170 0.00001 -0.00008 0.00024 0.00016 0.00187 D50 0.05870 -0.00002 0.00018 0.00087 0.00106 0.05976 D51 -1.88443 -0.00007 -0.00058 0.00069 0.00011 -1.88432 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015578 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-2.621292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676695 -1.241279 -0.709294 2 6 0 -1.431397 0.054573 -0.422918 3 6 0 -0.801122 0.846564 0.662822 4 6 0 0.424149 0.171071 1.230185 5 6 0 0.120905 -1.251346 1.565951 6 6 0 -0.461932 -1.976003 0.597412 7 1 0 -1.115817 -1.855998 -1.520380 8 1 0 0.886130 0.738750 2.057273 9 1 0 0.374895 -1.617877 2.552985 10 1 0 -0.755529 -3.012216 0.670119 11 6 0 -1.236342 2.031254 1.098940 12 1 0 -2.098852 2.536462 0.688183 13 1 0 -0.754179 2.592558 1.885484 14 6 0 -2.530086 0.397261 -1.096086 15 1 0 -3.080023 1.310881 -0.912763 16 1 0 -2.956122 -0.201211 -1.889143 17 16 0 1.606149 0.077958 -0.228855 18 8 0 1.723897 1.424489 -0.769745 19 8 0 0.631782 -0.904803 -1.219113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526703 0.000000 3 C 2.501454 1.484361 0.000000 4 C 2.639728 2.487845 1.509795 0.000000 5 C 2.411017 2.840892 2.463128 1.492636 0.000000 6 C 1.514405 2.470663 2.843627 2.407377 1.342719 7 H 1.108408 2.225825 3.488445 3.747814 3.379426 8 H 3.743905 3.462713 2.191561 1.104428 2.188024 9 H 3.448207 3.862096 3.321025 2.225435 1.083094 10 H 2.246155 3.325166 3.859057 3.440731 2.161323 11 C 3.780528 2.502272 1.335330 2.496946 3.582692 12 H 4.271628 2.799967 2.130846 3.500626 4.477196 13 H 4.630030 3.496957 2.132041 2.771547 3.955182 14 C 2.503893 1.333307 2.506980 3.766989 4.102694 15 H 3.511539 2.129841 2.809172 4.262701 4.791134 16 H 2.769399 2.130733 3.500626 4.614654 4.744317 17 S 2.680034 3.043829 2.679700 1.880051 2.682224 18 O 3.587870 3.457288 2.960062 2.694461 3.896813 19 O 1.444037 2.410609 2.943158 2.683221 2.852660 6 7 8 9 10 6 C 0.000000 7 H 2.219687 0.000000 8 H 3.364275 4.851815 0.000000 9 H 2.157035 4.344102 2.461866 0.000000 10 H 1.079456 2.502985 4.323076 2.601389 0.000000 11 C 4.112098 4.688933 2.663430 4.245762 5.084453 12 H 4.801051 5.013763 3.743835 5.182225 5.709000 13 H 4.755658 5.614298 2.481276 4.410003 5.735033 14 C 3.574574 2.693949 4.661633 5.080887 4.230020 15 H 4.465270 3.775768 4.987868 5.703113 5.157321 16 H 3.943833 2.502205 5.587542 5.730193 4.392514 17 S 3.029592 3.580129 2.486253 3.482884 3.991849 18 O 4.267354 4.403297 3.027230 4.702801 5.282529 19 O 2.375593 2.012371 3.674325 3.847491 3.151987 11 12 13 14 15 11 C 0.000000 12 H 1.080686 0.000000 13 H 1.079905 1.801340 0.000000 14 C 3.026854 2.818822 4.106450 0.000000 15 H 2.822242 2.242270 3.857776 1.082007 0.000000 16 H 4.107332 3.856471 5.186666 1.081025 1.804187 17 S 3.695695 4.540070 4.045341 4.238217 4.893673 18 O 3.552909 4.239747 3.815165 4.388402 4.807392 19 O 4.181350 4.789201 4.877596 3.421683 4.333659 16 17 18 19 16 H 0.000000 17 S 4.863004 0.000000 18 O 5.079225 1.455875 0.000000 19 O 3.717127 1.701711 2.611560 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 -0.470053 -1.399964 -0.530584 2 6 0 -1.379515 -0.179909 -0.407434 3 6 0 -0.844967 0.828981 0.541105 4 6 0 0.460293 0.396788 1.164793 5 6 0 0.341385 -0.990523 1.702560 6 6 0 -0.153607 -1.910887 0.859467 7 1 0 -0.835012 -2.172388 -1.236795 8 1 0 0.853985 1.128086 1.892785 9 1 0 0.647719 -1.180012 2.724003 10 1 0 -0.313768 -2.954743 1.082938 11 6 0 -1.422255 2.000416 0.819645 12 1 0 -2.344908 2.332226 0.365228 13 1 0 -1.008077 2.722227 1.507861 14 6 0 -2.518178 -0.073908 -1.092939 15 1 0 -3.177238 0.781447 -1.024047 16 1 0 -2.872051 -0.826215 -1.783896 17 16 0 1.632418 0.245575 -0.297345 18 8 0 1.575161 1.506512 -1.022832 19 8 0 0.781346 -0.979737 -1.115948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589690 1.1201736 0.9673045 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 352.8110063610 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001176 0.001056 -0.002345 Ang= 0.32 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) = -0.323570899054E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9991 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 -0.000017174 0.000009733 -0.000002374 2 6 0.000006193 -0.000047233 0.000050420 3 6 -0.000043835 -0.000009663 0.000023425 4 6 0.000129360 0.000044416 -0.000183925 5 6 -0.000075617 -0.000089462 0.000001729 6 6 0.000071355 -0.000021476 0.000041209 7 1 -0.000025309 -0.000007531 0.000012078 8 1 0.000034869 0.000012682 -0.000020471 9 1 -0.000001423 0.000007863 -0.000007286 10 1 -0.000006050 0.000005796 0.000004556 11 6 0.000015327 0.000014460 -0.000022854 12 1 -0.000015534 -0.000010030 0.000020350 13 1 -0.000007369 -0.000001643 0.000005770 14 6 0.000089509 0.000075835 -0.000103692 15 1 -0.000019103 -0.000001013 0.000015078 16 1 -0.000019626 -0.000019997 0.000018354 17 16 -0.000009028 0.000077623 0.000225415 18 8 -0.000044126 -0.000041479 -0.000004221 19 8 -0.000062419 0.000001120 -0.000073562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225415 RMS 0.000056519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184173 RMS 0.000026904 Search for a local minimum. Step number 3 out of a maximum of 114 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= -3.36D-06 DEPred=-2.62D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2116D-02 Trust test= 1.28D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00382 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03283 0.04952 0.05275 0.05325 0.06997 Eigenvalues --- 0.07797 0.08418 0.10458 0.11242 0.12612 Eigenvalues --- 0.13497 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18468 0.20727 0.23240 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29797 Eigenvalues --- 0.31378 0.32231 0.32773 0.33206 0.34090 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51627 0.58391 0.59007 Eigenvalues --- 0.92966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.56607902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38918 -0.38696 -0.00222 Iteration 1 RMS(Cart)= 0.00390534 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R2 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R3 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R4 2.72883 -0.00001 -0.00017 -0.00004 -0.00021 2.72863 R5 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R6 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R7 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.82067 0.00008 0.00021 0.00012 0.00033 2.82101 R10 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R11 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R12 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R13 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R14 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 1.89658 0.00002 -0.00007 0.00051 0.00043 1.89701 A2 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A3 1.89270 -0.00004 0.00023 -0.00054 -0.00031 1.89239 A4 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A5 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A6 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A7 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A8 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A9 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A12 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A13 1.92412 -0.00001 -0.00071 -0.00044 -0.00115 1.92297 A14 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A15 1.81393 0.00001 0.00103 0.00043 0.00146 1.81539 A16 1.98925 0.00001 0.00025 0.00001 0.00026 1.98951 A17 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82887 A18 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A19 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A20 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A21 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A22 2.00658 -0.00001 -0.00002 0.00003 0.00000 2.00658 A23 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A24 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A25 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A26 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.86854 -0.00002 0.00044 -0.00004 0.00040 1.86894 A32 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A33 1.94363 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 D1 0.88612 -0.00002 -0.00115 -0.00201 -0.00317 0.88295 D2 -2.25472 -0.00003 -0.00133 -0.00313 -0.00446 -2.25918 D3 -3.13481 -0.00001 -0.00107 -0.00184 -0.00291 -3.13772 D4 0.00754 -0.00002 -0.00125 -0.00296 -0.00420 0.00334 D5 -1.13408 -0.00001 -0.00102 -0.00191 -0.00293 -1.13701 D6 2.00827 -0.00003 -0.00120 -0.00302 -0.00423 2.00405 D7 -0.92933 0.00002 -0.00027 0.00042 0.00016 -0.92918 D8 2.23770 0.00001 -0.00010 0.00017 0.00007 2.23777 D9 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09542 D10 -0.02069 0.00000 -0.00010 -0.00004 -0.00014 -0.02083 D11 1.10923 -0.00001 -0.00013 0.00001 -0.00013 1.10910 D12 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D13 1.00033 0.00002 -0.00048 -0.00027 -0.00076 0.99957 D14 -1.04080 0.00000 -0.00041 -0.00055 -0.00097 -1.04177 D15 3.12407 0.00000 -0.00044 -0.00049 -0.00093 3.12313 D16 -0.01092 0.00003 0.00213 0.00274 0.00487 -0.00605 D17 3.11800 0.00002 0.00339 0.00282 0.00620 3.12420 D18 3.12989 0.00004 0.00232 0.00390 0.00622 3.13611 D19 -0.02439 0.00003 0.00357 0.00398 0.00755 -0.01683 D20 -3.13881 -0.00001 0.00065 -0.00044 0.00021 -3.13861 D21 -0.01171 0.00003 -0.00030 0.00207 0.00177 -0.00994 D22 0.00364 -0.00002 0.00044 -0.00171 -0.00127 0.00237 D23 3.13074 0.00002 -0.00051 0.00080 0.00029 3.13104 D24 -0.86622 -0.00001 -0.00189 -0.00208 -0.00397 -0.87019 D25 -3.11494 -0.00002 -0.00163 -0.00177 -0.00340 -3.11835 D26 1.08533 0.00001 -0.00187 -0.00172 -0.00360 1.08173 D27 2.28770 0.00000 -0.00311 -0.00216 -0.00526 2.28243 D28 0.03898 -0.00001 -0.00285 -0.00185 -0.00470 0.03428 D29 -2.04394 0.00002 -0.00309 -0.00180 -0.00489 -2.04883 D30 -0.00982 0.00003 -0.00105 0.00127 0.00022 -0.00960 D31 -3.13148 0.00000 -0.00026 -0.00068 -0.00093 -3.13241 D32 3.11785 0.00002 0.00032 0.00136 0.00168 3.11953 D33 -0.00381 -0.00001 0.00112 -0.00059 0.00053 -0.00328 D34 0.88392 0.00001 0.00049 0.00046 0.00095 0.88487 D35 -2.25165 0.00000 0.00067 0.00064 0.00131 -2.25035 D36 3.12348 0.00001 0.00008 0.00018 0.00026 3.12373 D37 -0.01210 0.00000 0.00025 0.00036 0.00061 -0.01148 D38 -1.05802 -0.00001 -0.00030 0.00001 -0.00029 -1.05831 D39 2.08959 -0.00001 -0.00013 0.00019 0.00007 2.08966 D40 0.92503 -0.00003 -0.00014 -0.00079 -0.00093 0.92410 D41 -1.08027 0.00000 0.00030 -0.00024 0.00006 -1.08021 D42 2.94492 -0.00003 -0.00057 -0.00099 -0.00156 2.94335 D43 0.93961 0.00000 -0.00013 -0.00044 -0.00057 0.93904 D44 -1.19222 -0.00002 -0.00056 -0.00097 -0.00152 -1.19374 D45 3.08566 0.00001 -0.00012 -0.00042 -0.00054 3.08513 D46 0.03581 -0.00002 0.00043 0.00012 0.00055 0.03637 D47 -3.13326 0.00000 0.00025 0.00040 0.00065 -3.13262 D48 -3.11224 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D49 0.00187 0.00000 0.00006 0.00020 0.00027 0.00213 D50 0.05976 -0.00002 0.00041 0.00071 0.00112 0.06088 D51 -1.88432 0.00001 0.00004 0.00085 0.00089 -1.88343 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012314 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-9.697888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677619 -1.242107 -0.708173 2 6 0 -1.430672 0.055060 -0.423415 3 6 0 -0.801292 0.846355 0.663343 4 6 0 0.425646 0.172079 1.228509 5 6 0 0.122135 -1.249964 1.566392 6 6 0 -0.462255 -1.975346 0.599406 7 1 0 -1.118027 -1.857538 -1.518040 8 1 0 0.889198 0.740691 2.054079 9 1 0 0.376897 -1.615374 2.553614 10 1 0 -0.756784 -3.011164 0.673805 11 6 0 -1.239380 2.028691 1.102900 12 1 0 -2.104046 2.532268 0.694699 13 1 0 -0.758275 2.589133 1.890683 14 6 0 -2.526684 0.400091 -1.099732 15 1 0 -3.075374 1.314750 -0.917806 16 1 0 -2.952343 -0.198030 -1.893273 17 16 0 1.605817 0.076912 -0.231197 18 8 0 1.722148 1.422103 -0.775465 19 8 0 0.630724 -0.907521 -1.219269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526702 0.000000 3 C 2.501604 1.484355 0.000000 4 C 2.639669 2.487663 1.509781 0.000000 5 C 2.411082 2.841413 2.462270 1.492813 0.000000 6 C 1.514525 2.471142 2.842716 2.407400 1.342667 7 H 1.108422 2.225754 3.488522 3.747773 3.379477 8 H 3.743853 3.462638 2.191591 1.104430 2.188363 9 H 3.448273 3.862687 3.319844 2.225593 1.083067 10 H 2.246262 3.325619 3.857790 3.440767 2.161258 11 C 3.780697 2.502288 1.335308 2.497018 3.580241 12 H 4.271843 2.800030 2.130834 3.500684 4.474484 13 H 4.630221 3.496954 2.132015 2.771695 3.952082 14 C 2.503831 1.333302 2.506903 3.766823 4.104527 15 H 3.511508 2.129856 2.809070 4.262571 4.793022 16 H 2.769283 2.130732 3.500578 4.614468 4.746395 17 S 2.679813 3.042646 2.680750 1.879522 2.682022 18 O 3.586283 3.454421 2.961317 2.694325 3.896701 19 O 1.443928 2.410249 2.944653 2.683135 2.852339 6 7 8 9 10 6 C 0.000000 7 H 2.219795 0.000000 8 H 3.364425 4.851781 0.000000 9 H 2.157008 4.344169 2.462321 0.000000 10 H 1.079445 2.503104 4.323289 2.601374 0.000000 11 C 4.109713 4.689011 2.663556 4.242184 5.081058 12 H 4.798244 5.013864 3.743952 5.178182 5.704839 13 H 4.752841 5.614418 2.481452 4.405220 5.730979 14 C 3.576540 2.693730 4.661629 5.083288 4.232568 15 H 4.467108 3.775566 4.987933 5.705660 5.159711 16 H 3.946244 2.501896 5.587506 5.733018 4.395917 17 S 3.029618 3.580138 2.485283 3.482707 3.992133 18 O 4.266679 4.401597 3.027283 4.703055 5.281983 19 O 2.375381 2.012443 3.673992 3.847093 3.151860 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 H 1.079889 1.801309 0.000000 14 C 3.026727 2.818649 4.106307 0.000000 15 H 2.822027 2.241874 3.857539 1.082017 0.000000 16 H 4.107259 3.856388 5.186572 1.081036 1.804210 17 S 3.699243 4.544132 4.050007 4.235134 4.890524 18 O 3.559052 4.246600 3.823977 4.382035 4.800833 19 O 4.184626 4.793160 4.881363 3.419556 4.331805 16 17 18 19 16 H 0.000000 17 S 4.859518 0.000000 18 O 5.072001 1.455781 0.000000 19 O 3.714301 1.701822 2.610616 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 -0.463826 -1.402452 -0.528802 2 6 0 -1.377412 -0.185138 -0.409118 3 6 0 -0.849413 0.825792 0.540906 4 6 0 0.458402 0.400719 1.164101 5 6 0 0.344644 -0.986290 1.704245 6 6 0 -0.146560 -1.909828 0.862491 7 1 0 -0.825578 -2.177426 -1.233890 8 1 0 0.849293 1.134913 1.890689 9 1 0 0.651073 -1.172836 2.726173 10 1 0 -0.303343 -2.953799 1.087757 11 6 0 -1.434790 1.992552 0.822067 12 1 0 -2.360210 2.318585 0.369114 13 1 0 -1.025674 2.715629 1.511954 14 6 0 -2.513289 -0.082240 -1.099690 15 1 0 -3.175144 0.771183 -1.033536 16 1 0 -2.862566 -0.836026 -1.791393 17 16 0 1.631589 0.251870 -0.296748 18 8 0 1.568444 1.510316 -1.025874 19 8 0 0.786580 -0.978921 -1.113640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584483 1.1197011 0.9681607 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 352.8159947673 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000412 0.000465 -0.002107 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) = -0.323582970670E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 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 -0.000035152 -0.000027761 0.000052959 2 6 0.000015354 -0.000027072 0.000015172 3 6 -0.000027923 0.000011282 -0.000021320 4 6 0.000091610 -0.000026667 -0.000078023 5 6 -0.000032152 -0.000027908 0.000037500 6 6 0.000020386 -0.000013134 -0.000026970 7 1 -0.000017705 -0.000011799 0.000024457 8 1 0.000009269 0.000004059 0.000018951 9 1 0.000003403 0.000010447 0.000000011 10 1 0.000001786 -0.000002238 -0.000005703 11 6 -0.000008287 0.000001518 0.000017053 12 1 0.000000287 0.000003603 -0.000000969 13 1 0.000009376 0.000011546 -0.000008304 14 6 -0.000005734 0.000013157 -0.000021545 15 1 0.000006452 0.000018091 -0.000013868 16 1 0.000003533 0.000000421 -0.000007556 17 16 -0.000001918 0.000001970 0.000131063 18 8 -0.000011803 0.000078641 -0.000014195 19 8 -0.000020782 -0.000018155 -0.000098714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131063 RMS 0.000033757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085367 RMS 0.000021481 Search for a local minimum. Step number 4 out of a maximum of 114 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= -1.21D-06 DEPred=-9.70D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8891D-02 Trust test= 1.24D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01377 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03585 0.04958 0.05272 0.05337 0.06942 Eigenvalues --- 0.07972 0.08376 0.10616 0.11392 0.12935 Eigenvalues --- 0.14067 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18217 0.20717 0.22098 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32371 0.32781 0.33253 0.33745 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51920 0.58386 0.59046 Eigenvalues --- 0.94220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.26898318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37473 -0.25416 -0.27385 0.15328 Iteration 1 RMS(Cart)= 0.00241056 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R2 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R3 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R4 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R5 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R6 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R7 2.85307 0.00003 -0.00005 0.00018 0.00013 2.85320 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R10 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R11 3.55178 -0.00009 -0.00067 0.00005 -0.00061 3.55117 R12 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R13 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R14 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R15 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 A1 1.89701 0.00003 0.00026 0.00033 0.00058 1.89759 A2 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A3 1.89239 -0.00005 -0.00028 -0.00029 -0.00058 1.89181 A4 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A5 1.86391 0.00002 -0.00009 0.00008 -0.00002 1.86389 A6 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A7 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A8 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A9 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A12 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A13 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A14 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A15 1.81539 -0.00003 0.00034 -0.00001 0.00033 1.81572 A16 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A17 1.82887 0.00004 0.00012 0.00026 0.00039 1.82925 A18 1.92097 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A19 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A20 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A21 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A24 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A25 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A26 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 1.86894 -0.00003 -0.00008 0.00008 -0.00001 1.86893 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94253 0.00001 -0.00045 0.00005 -0.00040 1.94214 A34 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 0.88295 -0.00002 -0.00114 -0.00092 -0.00206 0.88089 D2 -2.25918 -0.00002 -0.00257 -0.00141 -0.00398 -2.26316 D3 -3.13772 -0.00001 -0.00090 -0.00108 -0.00199 -3.13970 D4 0.00334 -0.00002 -0.00234 -0.00157 -0.00391 -0.00057 D5 -1.13701 -0.00003 -0.00101 -0.00103 -0.00204 -1.13905 D6 2.00405 -0.00004 -0.00245 -0.00152 -0.00397 2.00008 D7 -0.92918 0.00002 0.00018 0.00033 0.00051 -0.92867 D8 2.23777 0.00001 0.00012 0.00034 0.00045 2.23822 D9 3.09542 0.00001 -0.00001 0.00034 0.00033 3.09574 D10 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D11 1.10910 -0.00001 -0.00007 0.00019 0.00012 1.10923 D12 -2.00714 -0.00002 -0.00014 0.00020 0.00007 -2.00707 D13 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D14 -1.04177 0.00001 -0.00038 -0.00026 -0.00064 -1.04241 D15 3.12313 0.00001 -0.00042 -0.00005 -0.00047 3.12266 D16 -0.00605 0.00001 0.00164 0.00113 0.00278 -0.00327 D17 3.12420 0.00001 0.00137 0.00133 0.00270 3.12690 D18 3.13611 0.00002 0.00314 0.00164 0.00478 3.14089 D19 -0.01683 0.00002 0.00287 0.00184 0.00471 -0.01213 D20 -3.13861 0.00002 0.00084 0.00088 0.00173 -3.13688 D21 -0.00994 0.00000 0.00105 0.00008 0.00112 -0.00882 D22 0.00237 0.00001 -0.00079 0.00033 -0.00046 0.00191 D23 3.13104 -0.00001 -0.00058 -0.00048 -0.00106 3.12998 D24 -0.87019 0.00001 -0.00126 -0.00084 -0.00210 -0.87229 D25 -3.11835 0.00001 -0.00132 -0.00033 -0.00166 -3.12000 D26 1.08173 0.00004 -0.00109 -0.00060 -0.00169 1.08004 D27 2.28243 0.00001 -0.00100 -0.00103 -0.00203 2.28040 D28 0.03428 0.00001 -0.00106 -0.00053 -0.00158 0.03269 D29 -2.04883 0.00004 -0.00082 -0.00079 -0.00162 -2.05045 D30 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D31 -3.13241 0.00001 0.00034 0.00020 0.00053 -3.13188 D32 3.11953 0.00000 -0.00004 0.00024 0.00020 3.11974 D33 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D34 0.88487 -0.00001 0.00028 0.00027 0.00055 0.88542 D35 -2.25035 -0.00001 0.00032 0.00019 0.00051 -2.24983 D36 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D37 -0.01148 0.00000 0.00028 -0.00017 0.00010 -0.01138 D38 -1.05831 0.00001 -0.00003 0.00021 0.00018 -1.05813 D39 2.08966 0.00000 0.00001 0.00013 0.00014 2.08979 D40 0.92410 -0.00001 -0.00060 -0.00013 -0.00074 0.92336 D41 -1.08021 -0.00002 -0.00013 -0.00023 -0.00036 -1.08058 D42 2.94335 0.00000 -0.00076 -0.00019 -0.00095 2.94240 D43 0.93904 -0.00001 -0.00029 -0.00029 -0.00057 0.93846 D44 -1.19374 0.00000 -0.00063 -0.00024 -0.00087 -1.19462 D45 3.08513 0.00000 -0.00017 -0.00033 -0.00050 3.08463 D46 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03636 D47 -3.13262 -0.00001 0.00020 -0.00015 0.00006 -3.13256 D48 -3.11207 -0.00001 0.00009 -0.00004 0.00004 -3.11203 D49 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D50 0.06088 0.00000 0.00046 0.00034 0.00080 0.06168 D51 -1.88343 0.00003 0.00063 0.00022 0.00085 -1.88258 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-3.366020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678553 -1.242952 -0.707079 2 6 0 -1.430734 0.054924 -0.423155 3 6 0 -0.801749 0.845867 0.664101 4 6 0 0.426316 0.172299 1.227841 5 6 0 0.123123 -1.249627 1.566842 6 6 0 -0.462068 -1.975482 0.600720 7 1 0 -1.119947 -1.858974 -1.515949 8 1 0 0.890711 0.741340 2.052698 9 1 0 0.378796 -1.614402 2.554045 10 1 0 -0.756589 -3.011244 0.675883 11 6 0 -1.240900 2.027262 1.105117 12 1 0 -2.106472 2.530208 0.698063 13 1 0 -0.759741 2.587636 1.892914 14 6 0 -2.524590 0.401861 -1.102019 15 1 0 -3.071762 1.317788 -0.921810 16 1 0 -2.949490 -0.195597 -1.896477 17 16 0 1.604811 0.077049 -0.232797 18 8 0 1.719250 1.421912 -0.778334 19 8 0 0.629400 -0.908778 -1.219547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526720 0.000000 3 C 2.501695 1.484365 0.000000 4 C 2.639618 2.487609 1.509848 0.000000 5 C 2.411108 2.841903 2.461996 1.492890 0.000000 6 C 1.514531 2.471676 2.842431 2.407378 1.342648 7 H 1.108415 2.225713 3.488558 3.747717 3.379368 8 H 3.743844 3.462675 2.191699 1.104472 2.188423 9 H 3.448317 3.863259 3.319413 2.225618 1.083052 10 H 2.246225 3.326221 3.857394 3.440765 2.161248 11 C 3.780819 2.502352 1.335306 2.497111 3.579351 12 H 4.272016 2.800140 2.130836 3.500774 4.473592 13 H 4.630330 3.497003 2.132018 2.771806 3.950995 14 C 2.503845 1.333320 2.506891 3.766801 4.106168 15 H 3.511545 2.129895 2.809053 4.262592 4.795028 16 H 2.769256 2.130742 3.500572 4.614410 4.748317 17 S 2.679757 3.041588 2.680865 1.879198 2.682194 18 O 3.585532 3.452131 2.961061 2.694058 3.896741 19 O 1.443965 2.409795 2.945351 2.683221 2.852447 6 7 8 9 10 6 C 0.000000 7 H 2.219610 0.000000 8 H 3.364427 4.851765 0.000000 9 H 2.157060 4.344065 2.462301 0.000000 10 H 1.079442 2.502775 4.323320 2.601492 0.000000 11 C 4.108887 4.689078 2.663695 4.240817 5.079896 12 H 4.797373 5.013981 3.744087 5.176777 5.703540 13 H 4.751886 5.614485 2.481599 4.403463 5.729627 14 C 3.578418 2.693647 4.661734 5.085447 4.235097 15 H 4.469253 3.775500 4.988103 5.708385 5.162670 16 H 3.948576 2.501770 5.587574 5.735647 4.399286 17 S 3.029789 3.580359 2.484896 3.482902 3.992425 18 O 4.266407 4.401061 3.027276 4.703273 5.281799 19 O 2.375402 2.012695 3.674065 3.847168 3.151822 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 H 1.079887 1.801291 0.000000 14 C 3.026753 2.818684 4.106327 0.000000 15 H 2.822027 2.241816 3.857541 1.082033 0.000000 16 H 4.107305 3.856467 5.186605 1.081046 1.804234 17 S 3.700192 4.545120 4.051272 4.232375 4.887177 18 O 3.560383 4.247849 3.826209 4.376695 4.794291 19 O 4.185978 4.794669 4.882830 3.417490 4.329531 16 17 18 19 16 H 0.000000 17 S 4.856318 0.000000 18 O 5.065937 1.455804 0.000000 19 O 3.711511 1.702045 2.610471 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 -0.460478 -1.403876 -0.528228 2 6 0 -1.376416 -0.188254 -0.409083 3 6 0 -0.851626 0.823131 0.542250 4 6 0 0.458075 0.401650 1.164085 5 6 0 0.347960 -0.985641 1.704472 6 6 0 -0.141360 -1.910379 0.862966 7 1 0 -0.820933 -2.179922 -1.232790 8 1 0 0.847645 1.136840 1.890439 9 1 0 0.655349 -1.171265 2.726263 10 1 0 -0.295566 -2.954710 1.088325 11 6 0 -1.440966 1.987387 0.825497 12 1 0 -2.367869 2.310763 0.373678 13 1 0 -1.033842 2.711039 1.515957 14 6 0 -2.510457 -0.086039 -1.102800 15 1 0 -3.173164 0.766868 -1.038279 16 1 0 -2.856943 -0.839686 -1.796072 17 16 0 1.630450 0.256186 -0.297339 18 8 0 1.562516 1.514144 -1.026923 19 8 0 0.788699 -0.977489 -1.113708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576694 1.1198735 0.9688644 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 352.8225140800 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000190 -0.000033 -0.001285 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587819578E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000035851 -0.000025321 0.000061593 2 6 0.000018242 -0.000000358 -0.000014657 3 6 -0.000009331 0.000011254 -0.000029163 4 6 0.000019353 -0.000030477 -0.000001129 5 6 0.000005231 0.000001481 0.000018240 6 6 -0.000000208 0.000008053 -0.000031221 7 1 -0.000004052 -0.000004475 0.000011285 8 1 -0.000006541 0.000000021 0.000015249 9 1 -0.000000865 0.000005181 0.000001466 10 1 0.000003325 -0.000006038 -0.000003837 11 6 0.000008722 -0.000000577 0.000002652 12 1 -0.000003641 -0.000000955 0.000002380 13 1 0.000002033 0.000003071 0.000000191 14 6 0.000012558 0.000013587 -0.000017541 15 1 -0.000001200 0.000001319 0.000001783 16 1 -0.000004601 -0.000006087 0.000005414 17 16 -0.000001917 -0.000038217 0.000035902 18 8 0.000002426 0.000080924 -0.000011246 19 8 -0.000003683 -0.000012387 -0.000047362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080924 RMS 0.000020207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079162 RMS 0.000013220 Search for a local minimum. Step number 5 out of a maximum of 114 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= -4.85D-07 DEPred=-3.37D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03755 0.04961 0.05281 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10621 0.11450 0.12232 Eigenvalues --- 0.13615 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20634 0.21728 Eigenvalues --- 0.25011 0.25048 0.28146 0.28693 0.29757 Eigenvalues --- 0.31310 0.32190 0.32782 0.33179 0.33620 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37611 0.51872 0.58402 0.59069 Eigenvalues --- 0.94166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.24197728D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54113 -0.55726 -0.17237 0.23545 -0.04695 Iteration 1 RMS(Cart)= 0.00077714 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R2 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R3 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R4 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R5 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R6 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R7 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R10 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R11 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R12 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R13 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 A1 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A2 1.99542 0.00000 -0.00003 0.00001 -0.00002 1.99541 A3 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A4 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A5 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A6 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A7 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A8 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A9 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A12 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A13 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A14 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A15 1.81572 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A16 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A17 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A18 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A19 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A20 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A21 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A24 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.86893 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D2 -2.26316 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D3 -3.13970 -0.00001 -0.00067 -0.00006 -0.00074 -3.14044 D4 -0.00057 0.00000 -0.00133 0.00007 -0.00126 -0.00183 D5 -1.13905 -0.00003 -0.00069 -0.00020 -0.00089 -1.13994 D6 2.00008 -0.00002 -0.00134 -0.00006 -0.00141 1.99868 D7 -0.92867 0.00001 0.00034 0.00004 0.00037 -0.92829 D8 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D9 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09592 D10 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D11 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D12 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D13 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D14 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D15 3.12266 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D16 -0.00327 0.00000 0.00065 0.00021 0.00086 -0.00241 D17 3.12690 0.00001 0.00035 0.00048 0.00083 3.12773 D18 3.14089 0.00000 0.00133 0.00007 0.00141 -3.14089 D19 -0.01213 0.00000 0.00103 0.00034 0.00137 -0.01076 D20 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D21 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D22 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D23 3.12998 0.00001 -0.00017 0.00023 0.00007 3.13004 D24 -0.87229 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D25 -3.12000 0.00001 -0.00020 -0.00011 -0.00031 -3.12031 D26 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D27 2.28040 0.00000 -0.00011 -0.00033 -0.00044 2.27996 D28 0.03269 0.00000 0.00010 -0.00038 -0.00028 0.03242 D29 -2.05045 0.00002 0.00009 -0.00036 -0.00027 -2.05072 D30 -0.00931 0.00000 0.00050 -0.00030 0.00021 -0.00911 D31 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D32 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D33 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D34 0.88542 -0.00001 0.00012 -0.00011 0.00001 0.88543 D35 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D36 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D37 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D38 -1.05813 0.00001 0.00019 -0.00004 0.00016 -1.05798 D39 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D40 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D41 -1.08058 -0.00002 -0.00026 -0.00009 -0.00035 -1.08093 D42 2.94240 0.00001 -0.00021 -0.00001 -0.00023 2.94218 D43 0.93846 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D44 -1.19462 0.00001 -0.00021 0.00006 -0.00015 -1.19476 D45 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D46 0.03636 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D47 -3.13256 0.00000 -0.00007 -0.00010 -0.00016 -3.13272 D48 -3.11203 -0.00001 -0.00008 0.00002 -0.00006 -3.11210 D49 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D50 0.06168 0.00000 0.00024 0.00011 0.00036 0.06203 D51 -1.88258 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-7.310334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678950 -1.243315 -0.706621 2 6 0 -1.430708 0.054887 -0.423145 3 6 0 -0.801838 0.845706 0.664264 4 6 0 0.426442 0.172229 1.227743 5 6 0 0.123469 -1.249665 1.567025 6 6 0 -0.461950 -1.975643 0.601135 7 1 0 -1.120706 -1.859587 -1.515088 8 1 0 0.890934 0.741355 2.052522 9 1 0 0.379473 -1.614252 2.554209 10 1 0 -0.756258 -3.011467 0.676425 11 6 0 -1.241130 2.026911 1.105646 12 1 0 -2.106922 2.529756 0.698929 13 1 0 -0.759881 2.587238 1.893428 14 6 0 -2.523827 0.402475 -1.102873 15 1 0 -3.070498 1.318816 -0.923215 16 1 0 -2.948693 -0.194955 -1.897376 17 16 0 1.604262 0.077336 -0.233367 18 8 0 1.717781 1.422365 -0.778870 19 8 0 0.628813 -0.909101 -1.219716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.501687 1.484362 0.000000 4 C 2.639587 2.487611 1.509885 0.000000 5 C 2.411096 2.842200 2.462062 1.492879 0.000000 6 C 1.514470 2.471983 2.842450 2.407329 1.342648 7 H 1.108404 2.225681 3.488533 3.747675 3.379260 8 H 3.743837 3.462684 2.191717 1.104498 2.188349 9 H 3.448313 3.863601 3.319454 2.225585 1.083048 10 H 2.246142 3.326630 3.857461 3.440734 2.161257 11 C 3.780838 2.502402 1.335305 2.497108 3.579239 12 H 4.272088 2.800230 2.130838 3.500787 4.473506 13 H 4.630328 3.497044 2.132027 2.771781 3.950782 14 C 2.503839 1.333325 2.506885 3.766812 4.106836 15 H 3.511542 2.129905 2.809046 4.262613 4.795812 16 H 2.769241 2.130741 3.500566 4.614405 4.748966 17 S 2.679766 3.040981 2.680570 1.879124 2.682367 18 O 3.585441 3.451017 2.960347 2.693862 3.896768 19 O 1.444025 2.409445 2.945419 2.683334 2.852592 6 7 8 9 10 6 C 0.000000 7 H 2.219421 0.000000 8 H 3.364357 4.851745 0.000000 9 H 2.157103 4.343950 2.462147 0.000000 10 H 1.079452 2.502474 4.323258 2.601570 0.000000 11 C 4.108783 4.689095 2.663629 4.240608 5.079821 12 H 4.797303 5.014063 3.744026 5.176584 5.703503 13 H 4.751702 5.614484 2.481489 4.403099 5.729451 14 C 3.579166 2.693621 4.661753 5.086313 4.236178 15 H 4.470081 3.775480 4.988127 5.709436 5.163904 16 H 3.949343 2.501736 5.587585 5.736524 4.400451 17 S 3.029909 3.580493 2.484964 3.483124 3.992553 18 O 4.266392 4.401163 3.027248 4.703352 5.281819 19 O 2.375452 2.012830 3.674269 3.847325 3.151779 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 H 1.079892 1.801291 0.000000 14 C 3.026823 2.818798 4.106399 0.000000 15 H 2.822103 2.241920 3.857632 1.082038 0.000000 16 H 4.107384 3.856608 5.186684 1.081050 1.804253 17 S 3.700007 4.544934 4.051178 4.231179 4.885750 18 O 3.559780 4.247183 3.825823 4.374516 4.791574 19 O 4.186187 4.794912 4.883086 3.416580 4.328560 16 17 18 19 16 H 0.000000 17 S 4.855149 0.000000 18 O 5.063869 1.455872 0.000000 19 O 3.710496 1.702188 2.610734 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 -0.459722 -1.404292 -0.528135 2 6 0 -1.376086 -0.189021 -0.408879 3 6 0 -0.851957 0.822208 0.542979 4 6 0 0.458298 0.401428 1.164211 5 6 0 0.349390 -0.986060 1.704308 6 6 0 -0.139618 -1.910895 0.862731 7 1 0 -0.820063 -2.180526 -1.232531 8 1 0 0.847546 1.136665 1.890730 9 1 0 0.657327 -1.171672 2.725932 10 1 0 -0.292879 -2.955437 1.087807 11 6 0 -1.442154 1.985799 0.827167 12 1 0 -2.369530 2.308660 0.375943 13 1 0 -1.035339 2.709403 1.517867 14 6 0 -2.509637 -0.086664 -1.103386 15 1 0 -3.172470 0.766167 -1.039051 16 1 0 -2.855670 -0.840231 -1.796977 17 16 0 1.629880 0.257546 -0.297911 18 8 0 1.560085 1.515805 -1.026935 19 8 0 0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 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 352.8268336486 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000127 -0.000363 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813459E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000015700 -0.000003762 0.000016739 2 6 -0.000002528 0.000003415 0.000000987 3 6 -0.000008688 0.000005646 -0.000013525 4 6 -0.000001830 -0.000008567 0.000015742 5 6 0.000003578 0.000006913 0.000001628 6 6 0.000001577 0.000006317 -0.000008047 7 1 -0.000000805 -0.000001384 -0.000002717 8 1 -0.000002378 -0.000000548 0.000000814 9 1 -0.000000842 -0.000000526 -0.000000480 10 1 0.000000973 -0.000003413 0.000001077 11 6 0.000003828 -0.000002382 -0.000000960 12 1 -0.000000704 -0.000000663 0.000000239 13 1 -0.000001480 -0.000001287 0.000001367 14 6 -0.000002502 -0.000000403 0.000005061 15 1 0.000003258 0.000001181 -0.000002011 16 1 0.000000896 -0.000000002 -0.000000046 17 16 0.000001371 -0.000027769 -0.000014137 18 8 0.000002754 0.000025644 -0.000002089 19 8 0.000019224 0.000001591 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027769 RMS 0.000007800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024689 RMS 0.000003943 Search for a local minimum. Step number 6 out of a maximum of 114 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= -9.94D-08 DEPred=-7.31D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02899 0.02955 0.02994 Eigenvalues --- 0.03857 0.04961 0.05280 0.05323 0.07016 Eigenvalues --- 0.07154 0.08247 0.10000 0.11240 0.11815 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17898 0.20684 0.22396 Eigenvalues --- 0.24956 0.25056 0.28109 0.28697 0.29816 Eigenvalues --- 0.31377 0.31934 0.32793 0.33195 0.33901 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37636 0.51682 0.58424 0.59219 Eigenvalues --- 0.91286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08804109D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09899 -0.09187 -0.03488 0.03175 -0.00398 Iteration 1 RMS(Cart)= 0.00008288 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R2 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R3 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R4 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R6 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R7 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R10 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R11 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R12 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R13 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A2 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A3 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A4 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A5 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A6 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A7 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A8 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A9 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A12 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A13 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A14 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A15 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A16 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A17 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A18 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A19 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A20 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A21 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A24 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D2 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D3 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D4 -0.00183 0.00000 -0.00005 -0.00006 -0.00011 -0.00194 D5 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D6 1.99868 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D7 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D8 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D9 3.09592 0.00000 0.00002 0.00000 0.00002 3.09595 D10 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D11 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D12 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D13 0.99934 0.00000 0.00002 0.00000 0.00002 0.99935 D14 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D15 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D16 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D17 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D18 -3.14089 0.00000 0.00002 0.00009 0.00011 -3.14078 D19 -0.01076 0.00000 0.00000 0.00018 0.00018 -0.01058 D20 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D21 -0.00816 0.00000 0.00002 0.00003 0.00006 -0.00810 D22 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D23 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D24 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D25 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D26 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D27 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D28 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D29 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D30 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D31 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D32 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D33 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D34 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D35 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D36 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D37 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D38 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D39 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D40 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D41 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D42 2.94218 0.00000 0.00001 0.00004 0.00005 2.94222 D43 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D44 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D45 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D46 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D47 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D48 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D49 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00004 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.094583D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1084 -DE/DX = 0.0 ! ! R4 R(1,19) 1.444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4844 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3333 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4929 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1045 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8791 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,9) 1.083 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.7476 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.3285 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3675 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.7141 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.7967 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.3239 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3607 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.0535 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.5855 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.0336 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.6044 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1547 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.0138 -DE/DX = 0.0 ! ! A15 A(3,4,17) 104.0188 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.9799 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.8221 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.0632 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1033 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.6726 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2231 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.0238 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.9837 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,11,13) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9636 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.3897 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(4,17,18) 107.0712 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(1,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.4236 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -129.7473 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.934 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.1048 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -65.3135 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 114.5157 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -53.1872 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 128.2675 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.3834 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.1618 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 63.5596 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -114.9857 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 57.2579 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -59.7407 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 178.9075 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.1379 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 179.2057 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -179.9598 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -0.6163 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -179.7087 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -0.4675 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 0.097 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.3382 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -50.0059 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -178.7807 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 61.8646 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 130.6322 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 1.8573 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -117.4974 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) -0.5217 -DE/DX = 0.0 ! ! D31 D(2,3,11,13) -179.431 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 178.7576 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -0.1517 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.7314 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -128.9054 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 178.9784 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -0.6584 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -60.6176 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 119.7456 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 52.889 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -61.9326 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) 168.5742 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 53.7526 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -68.4549 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 176.7235 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 2.0802 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -179.4919 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -178.3099 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.118 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 3.5541 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) -107.8348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678950 -1.243315 -0.706621 2 6 0 -1.430708 0.054887 -0.423145 3 6 0 -0.801838 0.845706 0.664264 4 6 0 0.426442 0.172229 1.227743 5 6 0 0.123469 -1.249665 1.567025 6 6 0 -0.461950 -1.975643 0.601135 7 1 0 -1.120706 -1.859587 -1.515088 8 1 0 0.890934 0.741355 2.052522 9 1 0 0.379473 -1.614252 2.554209 10 1 0 -0.756258 -3.011467 0.676425 11 6 0 -1.241130 2.026911 1.105646 12 1 0 -2.106922 2.529756 0.698929 13 1 0 -0.759881 2.587238 1.893428 14 6 0 -2.523827 0.402475 -1.102873 15 1 0 -3.070498 1.318816 -0.923215 16 1 0 -2.948693 -0.194955 -1.897376 17 16 0 1.604262 0.077336 -0.233367 18 8 0 1.717781 1.422365 -0.778870 19 8 0 0.628813 -0.909101 -1.219716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.501687 1.484362 0.000000 4 C 2.639587 2.487611 1.509885 0.000000 5 C 2.411096 2.842200 2.462062 1.492879 0.000000 6 C 1.514470 2.471983 2.842450 2.407329 1.342648 7 H 1.108404 2.225681 3.488533 3.747675 3.379260 8 H 3.743837 3.462684 2.191717 1.104498 2.188349 9 H 3.448313 3.863601 3.319454 2.225585 1.083048 10 H 2.246142 3.326630 3.857461 3.440734 2.161257 11 C 3.780838 2.502402 1.335305 2.497108 3.579239 12 H 4.272088 2.800230 2.130838 3.500787 4.473506 13 H 4.630328 3.497044 2.132027 2.771781 3.950782 14 C 2.503839 1.333325 2.506885 3.766812 4.106836 15 H 3.511542 2.129905 2.809046 4.262613 4.795812 16 H 2.769241 2.130741 3.500566 4.614405 4.748966 17 S 2.679766 3.040981 2.680570 1.879124 2.682367 18 O 3.585441 3.451017 2.960347 2.693862 3.896768 19 O 1.444025 2.409445 2.945419 2.683334 2.852592 6 7 8 9 10 6 C 0.000000 7 H 2.219421 0.000000 8 H 3.364357 4.851745 0.000000 9 H 2.157103 4.343950 2.462147 0.000000 10 H 1.079452 2.502474 4.323258 2.601570 0.000000 11 C 4.108783 4.689095 2.663629 4.240608 5.079821 12 H 4.797303 5.014063 3.744026 5.176584 5.703503 13 H 4.751702 5.614484 2.481489 4.403099 5.729451 14 C 3.579166 2.693621 4.661753 5.086313 4.236178 15 H 4.470081 3.775480 4.988127 5.709436 5.163904 16 H 3.949343 2.501736 5.587585 5.736524 4.400451 17 S 3.029909 3.580493 2.484964 3.483124 3.992553 18 O 4.266392 4.401163 3.027248 4.703352 5.281819 19 O 2.375452 2.012830 3.674269 3.847325 3.151779 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 H 1.079892 1.801291 0.000000 14 C 3.026823 2.818798 4.106399 0.000000 15 H 2.822103 2.241920 3.857632 1.082038 0.000000 16 H 4.107384 3.856608 5.186684 1.081050 1.804253 17 S 3.700007 4.544934 4.051178 4.231179 4.885750 18 O 3.559780 4.247183 3.825823 4.374516 4.791574 19 O 4.186187 4.794912 4.883086 3.416580 4.328560 16 17 18 19 16 H 0.000000 17 S 4.855149 0.000000 18 O 5.063869 1.455872 0.000000 19 O 3.710496 1.702188 2.610734 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 -0.459722 -1.404292 -0.528135 2 6 0 -1.376086 -0.189021 -0.408879 3 6 0 -0.851957 0.822208 0.542979 4 6 0 0.458298 0.401428 1.164211 5 6 0 0.349390 -0.986060 1.704308 6 6 0 -0.139618 -1.910895 0.862731 7 1 0 -0.820063 -2.180526 -1.232531 8 1 0 0.847546 1.136665 1.890730 9 1 0 0.657327 -1.171672 2.725932 10 1 0 -0.292879 -2.955437 1.087807 11 6 0 -1.442154 1.985799 0.827167 12 1 0 -2.369530 2.308660 0.375943 13 1 0 -1.035339 2.709403 1.517867 14 6 0 -2.509637 -0.086664 -1.103386 15 1 0 -3.172470 0.766167 -1.039051 16 1 0 -2.855670 -0.840231 -1.796977 17 16 0 1.629880 0.257546 -0.297911 18 8 0 1.560085 1.515805 -1.026935 19 8 0 0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C 0.156561 2 C -0.047123 3 C 0.087706 4 C -0.414659 5 C -0.095680 6 C -0.250173 7 H 0.148924 8 H 0.178923 9 H 0.149671 10 H 0.164195 11 C -0.360114 12 H 0.162771 13 H 0.160813 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.047123 3 C 0.087706 4 C -0.235736 5 C 0.053991 6 C -0.085979 11 C -0.036530 14 C 0.005833 17 S 1.177460 18 O -0.652713 19 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268336486D+02 E-N=-6.337255066272D+02 KE=-3.453672812675D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RPM6|ZDO|C8H8O2S1|TP1414|21-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||altern ate diels alder exo product PM6||0,1|C,-0.6789496875,-1.2433148755,-0. 706620842|C,-1.430708286,0.0548874086,-0.4231445904|C,-0.8018383675,0. 8457059439,0.6642643367|C,0.4264420218,0.172228881,1.2277432216|C,0.12 34691197,-1.2496652096,1.5670252521|C,-0.4619499461,-1.9756434148,0.60 11354642|H,-1.120705975,-1.8595873419,-1.515087705|H,0.8909336968,0.74 13553569,2.0525216177|H,0.3794733819,-1.6142516623,2.554208549|H,-0.75 62576698,-3.0114670083,0.6764252842|C,-1.2411297649,2.0269110543,1.105 6459578|H,-2.1069221655,2.5297558486,0.6989288652|H,-0.7598814227,2.58 72383114,1.8934279197|C,-2.5238266698,0.4024750217,-1.1028729198|H,-3. 0704982738,1.318815539,-0.9232147422|H,-2.9486933315,-0.1949548168,-1. 8973764494|S,1.6042623302,0.077335722,-0.2333665127|O,1.7177813748,1.4 223645687,-0.7788701317|O,0.6288126349,-0.9091013269,-1.219715575||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.587e-009|RMSF=7.8 00e-006|Dipole=-0.4064913,-0.7354439,1.2792478|PG=C01 [X(C8H8O2S1)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:37:22 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" ------------------------------------- alternate diels alder exo product PM6 ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6789496875,-1.2433148755,-0.706620842 C,0,-1.430708286,0.0548874086,-0.4231445904 C,0,-0.8018383675,0.8457059439,0.6642643367 C,0,0.4264420218,0.172228881,1.2277432216 C,0,0.1234691197,-1.2496652096,1.5670252521 C,0,-0.4619499461,-1.9756434148,0.6011354642 H,0,-1.120705975,-1.8595873419,-1.515087705 H,0,0.8909336968,0.7413553569,2.0525216177 H,0,0.3794733819,-1.6142516623,2.554208549 H,0,-0.7562576698,-3.0114670083,0.6764252842 C,0,-1.2411297649,2.0269110543,1.1056459578 H,0,-2.1069221655,2.5297558486,0.6989288652 H,0,-0.7598814227,2.5872383114,1.8934279197 C,0,-2.5238266698,0.4024750217,-1.1028729198 H,0,-3.0704982738,1.318815539,-0.9232147422 H,0,-2.9486933315,-0.1949548168,-1.8973764494 S,0,1.6042623302,0.077335722,-0.2333665127 O,0,1.7177813748,1.4223645687,-0.7788701317 O,0,0.6288126349,-0.9091013269,-1.219715575 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1084 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3333 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4929 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1045 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8791 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.083 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.7476 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.3285 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.3675 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.7141 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 106.7967 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 103.3239 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3607 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 122.0535 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 125.5855 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 125.0336 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.6044 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.1547 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 113.0138 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 104.0188 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.9799 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 104.8221 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 110.0632 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.1033 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.6726 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2231 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.0238 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.9837 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 107.0712 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2817 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.4236 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -129.7473 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.934 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -0.1048 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -65.3135 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 114.5157 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -53.1872 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 128.2675 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.3834 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.1618 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 63.5596 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -114.9857 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 57.2579 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -59.7407 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 178.9075 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.1379 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 179.2057 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -179.9598 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -0.6163 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -179.7087 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -0.4675 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) 0.097 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.3382 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -50.0059 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -178.7807 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 61.8646 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 130.6322 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) 1.8573 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -117.4974 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) -0.5217 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,13) -179.431 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 178.7576 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) -0.1517 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.7314 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -128.9054 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 178.9784 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -0.6584 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -60.6176 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 119.7456 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) 52.889 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -61.9326 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) 168.5742 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 53.7526 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) -68.4549 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 176.7235 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 2.0802 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -179.4919 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -178.3099 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.118 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) 3.5541 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) -107.8348 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 -0.678950 -1.243315 -0.706621 2 6 0 -1.430708 0.054887 -0.423145 3 6 0 -0.801838 0.845706 0.664264 4 6 0 0.426442 0.172229 1.227743 5 6 0 0.123469 -1.249665 1.567025 6 6 0 -0.461950 -1.975643 0.601135 7 1 0 -1.120706 -1.859587 -1.515088 8 1 0 0.890934 0.741355 2.052522 9 1 0 0.379473 -1.614252 2.554209 10 1 0 -0.756258 -3.011467 0.676425 11 6 0 -1.241130 2.026911 1.105646 12 1 0 -2.106922 2.529756 0.698929 13 1 0 -0.759881 2.587238 1.893428 14 6 0 -2.523827 0.402475 -1.102873 15 1 0 -3.070498 1.318816 -0.923215 16 1 0 -2.948693 -0.194955 -1.897376 17 16 0 1.604262 0.077336 -0.233367 18 8 0 1.717781 1.422365 -0.778870 19 8 0 0.628813 -0.909101 -1.219716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.501687 1.484362 0.000000 4 C 2.639587 2.487611 1.509885 0.000000 5 C 2.411096 2.842200 2.462062 1.492879 0.000000 6 C 1.514470 2.471983 2.842450 2.407329 1.342648 7 H 1.108404 2.225681 3.488533 3.747675 3.379260 8 H 3.743837 3.462684 2.191717 1.104498 2.188349 9 H 3.448313 3.863601 3.319454 2.225585 1.083048 10 H 2.246142 3.326630 3.857461 3.440734 2.161257 11 C 3.780838 2.502402 1.335305 2.497108 3.579239 12 H 4.272088 2.800230 2.130838 3.500787 4.473506 13 H 4.630328 3.497044 2.132027 2.771781 3.950782 14 C 2.503839 1.333325 2.506885 3.766812 4.106836 15 H 3.511542 2.129905 2.809046 4.262613 4.795812 16 H 2.769241 2.130741 3.500566 4.614405 4.748966 17 S 2.679766 3.040981 2.680570 1.879124 2.682367 18 O 3.585441 3.451017 2.960347 2.693862 3.896768 19 O 1.444025 2.409445 2.945419 2.683334 2.852592 6 7 8 9 10 6 C 0.000000 7 H 2.219421 0.000000 8 H 3.364357 4.851745 0.000000 9 H 2.157103 4.343950 2.462147 0.000000 10 H 1.079452 2.502474 4.323258 2.601570 0.000000 11 C 4.108783 4.689095 2.663629 4.240608 5.079821 12 H 4.797303 5.014063 3.744026 5.176584 5.703503 13 H 4.751702 5.614484 2.481489 4.403099 5.729451 14 C 3.579166 2.693621 4.661753 5.086313 4.236178 15 H 4.470081 3.775480 4.988127 5.709436 5.163904 16 H 3.949343 2.501736 5.587585 5.736524 4.400451 17 S 3.029909 3.580493 2.484964 3.483124 3.992553 18 O 4.266392 4.401163 3.027248 4.703352 5.281819 19 O 2.375452 2.012830 3.674269 3.847325 3.151779 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 H 1.079892 1.801291 0.000000 14 C 3.026823 2.818798 4.106399 0.000000 15 H 2.822103 2.241920 3.857632 1.082038 0.000000 16 H 4.107384 3.856608 5.186684 1.081050 1.804253 17 S 3.700007 4.544934 4.051178 4.231179 4.885750 18 O 3.559780 4.247183 3.825823 4.374516 4.791574 19 O 4.186187 4.794912 4.883086 3.416580 4.328560 16 17 18 19 16 H 0.000000 17 S 4.855149 0.000000 18 O 5.063869 1.455872 0.000000 19 O 3.710496 1.702188 2.610734 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 -0.459722 -1.404292 -0.528135 2 6 0 -1.376086 -0.189021 -0.408879 3 6 0 -0.851957 0.822208 0.542979 4 6 0 0.458298 0.401428 1.164211 5 6 0 0.349390 -0.986060 1.704308 6 6 0 -0.139618 -1.910895 0.862731 7 1 0 -0.820063 -2.180526 -1.232531 8 1 0 0.847546 1.136665 1.890730 9 1 0 0.657327 -1.171672 2.725932 10 1 0 -0.292879 -2.955437 1.087807 11 6 0 -1.442154 1.985799 0.827167 12 1 0 -2.369530 2.308660 0.375943 13 1 0 -1.035339 2.709403 1.517867 14 6 0 -2.509637 -0.086664 -1.103386 15 1 0 -3.172470 0.766167 -1.039051 16 1 0 -2.855670 -0.840231 -1.796977 17 16 0 1.629880 0.257546 -0.297911 18 8 0 1.560085 1.515805 -1.026935 19 8 0 0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201250 0.9691566 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 352.8268336486 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813415E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C 0.156561 2 C -0.047123 3 C 0.087706 4 C -0.414659 5 C -0.095680 6 C -0.250173 7 H 0.148924 8 H 0.178923 9 H 0.149671 10 H 0.164195 11 C -0.360114 12 H 0.162771 13 H 0.160813 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.047123 3 C 0.087706 4 C -0.235736 5 C 0.053991 6 C -0.085979 11 C -0.036530 14 C 0.005833 17 S 1.177460 18 O -0.652713 19 O -0.572395 APT charges: 1 1 C 0.368576 2 C -0.046813 3 C 0.177798 4 C -0.547229 5 C -0.051666 6 C -0.365460 7 H 0.104675 8 H 0.170821 9 H 0.173206 10 H 0.202666 11 C -0.468796 12 H 0.175469 13 H 0.205941 14 C -0.393365 15 H 0.170109 16 H 0.202104 17 S 1.409615 18 O -0.714674 19 O -0.772970 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473251 2 C -0.046813 3 C 0.177798 4 C -0.376407 5 C 0.121540 6 C -0.162794 11 C -0.087386 14 C -0.021153 17 S 1.409615 18 O -0.714674 19 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268336486D+02 E-N=-6.337255066710D+02 KE=-3.453672812877D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5114 -0.7629 -0.0917 0.1477 0.2629 0.7306 Low frequencies --- 55.6703 111.0947 177.5278 Diagonal vibrational polarizability: 31.2513332 11.5906203 24.4038146 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 -- 55.6703 111.0947 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 2 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 3 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 5 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 8 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 10 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 13 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 14 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 16 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5742 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 2 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.03 0.03 0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 4 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 5 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 9 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.32 0.10 0.13 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 11 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 12 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 13 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 14 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 15 1 0.05 0.10 -0.03 0.04 0.14 0.26 -0.10 -0.35 -0.25 16 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 2 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 5 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 13 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 2 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 3 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 5 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 6 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 10 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 13 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 14 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 2 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 3 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 4 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 5 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 6 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 7 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 8 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 9 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 10 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 12 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 13 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 14 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 15 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 16 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 18 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 16 17 18 A A A Frequencies -- 630.4329 698.0352 751.3023 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 2 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 3 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 4 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 5 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 6 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 7 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 13 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 14 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 2 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 3 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 4 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 5 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 6 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 7 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 9 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 10 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 11 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 12 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 13 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 14 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 15 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 16 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 17 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.11 0.02 -0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 2 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 4 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 5 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 10 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 13 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 14 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 15 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 16 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9530 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1384 66.3733 132.8018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 2 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 3 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 6 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 10 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 13 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 14 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 16 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8692 1074.0074 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7829 118.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 2 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 5 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 9 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 13 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4906 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3547 3.5693 6.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 2 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 5 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 13 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.6419 1225.2985 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4608 13.9249 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 2 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 5 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 13 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3359 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2462 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 2 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 4 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 5 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 9 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 13 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 15 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 16 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9561 1790.8907 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 2 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 5 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 12 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 13 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4505 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 13 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8732 75.9155 100.4167 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 13 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 14 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4837 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 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 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 8 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 9 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 10 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 12 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 13 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 14 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 15 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 16 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692401611.196241862.17702 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12013 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554629 Total V=0 0.104882D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143703 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015700 -0.000003762 0.000016739 2 6 -0.000002526 0.000003416 0.000000985 3 6 -0.000008690 0.000005645 -0.000013523 4 6 -0.000001830 -0.000008569 0.000015744 5 6 0.000003577 0.000006913 0.000001629 6 6 0.000001577 0.000006317 -0.000008048 7 1 -0.000000805 -0.000001384 -0.000002717 8 1 -0.000002378 -0.000000548 0.000000814 9 1 -0.000000842 -0.000000527 -0.000000480 10 1 0.000000972 -0.000003413 0.000001077 11 6 0.000003829 -0.000002382 -0.000000961 12 1 -0.000000704 -0.000000663 0.000000239 13 1 -0.000001481 -0.000001288 0.000001368 14 6 -0.000002503 -0.000000404 0.000005062 15 1 0.000003258 0.000001181 -0.000002011 16 1 0.000000897 -0.000000001 -0.000000047 17 16 0.000001370 -0.000027764 -0.000014141 18 8 0.000002755 0.000025641 -0.000002088 19 8 0.000019225 0.000001591 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027764 RMS 0.000007800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024687 RMS 0.000003942 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014845 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 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R2 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R3 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R4 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R6 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R7 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R10 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R11 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R12 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R13 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A2 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A3 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A4 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A5 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A6 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A7 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A8 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A9 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A12 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A13 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A14 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A15 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A16 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A17 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A18 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A19 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A20 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A21 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A24 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D2 -2.26452 0.00000 0.00000 -0.00021 -0.00021 -2.26472 D3 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D4 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D5 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D6 1.99868 0.00000 0.00000 -0.00015 -0.00015 1.99852 D7 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D8 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D9 3.09592 0.00000 0.00000 -0.00003 -0.00003 3.09590 D10 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D11 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D12 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D13 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D14 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D15 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D16 -0.00241 0.00000 0.00000 0.00014 0.00014 -0.00227 D17 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D18 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D19 -0.01076 0.00000 0.00000 0.00030 0.00030 -0.01046 D20 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D21 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D22 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D23 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D24 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D25 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D26 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D27 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D28 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D29 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D30 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D31 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D32 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D33 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D34 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D35 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D36 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D37 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D38 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D39 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D40 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D41 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D42 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D43 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D44 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D45 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D46 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D47 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D48 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D49 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.393930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1084 -DE/DX = 0.0 ! ! R4 R(1,19) 1.444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4844 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3333 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4929 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1045 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8791 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,9) 1.083 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.7476 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.3285 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3675 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.7141 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.7967 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.3239 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3607 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.0535 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.5855 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.0336 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.6044 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1547 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.0138 -DE/DX = 0.0 ! ! A15 A(3,4,17) 104.0188 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.9799 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.8221 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.0632 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1033 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.6726 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2231 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.0238 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.9837 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,11,13) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9636 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.3897 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(4,17,18) 107.0712 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(1,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.4236 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -129.7473 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.934 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.1048 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -65.3135 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 114.5157 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -53.1872 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 128.2675 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.3834 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.1618 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 63.5596 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -114.9857 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 57.2579 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -59.7407 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 178.9075 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.1379 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 179.2057 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -179.9598 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -0.6163 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -179.7087 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -0.4675 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 0.097 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.3382 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -50.0059 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -178.7807 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 61.8646 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 130.6322 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 1.8573 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -117.4974 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) -0.5217 -DE/DX = 0.0 ! ! D31 D(2,3,11,13) -179.431 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 178.7576 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -0.1517 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.7314 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -128.9054 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 178.9784 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -0.6584 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -60.6176 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 119.7456 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 52.889 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -61.9326 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) 168.5742 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 53.7526 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -68.4549 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 176.7235 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 2.0802 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -179.4919 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -178.3099 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.118 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 3.5541 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) -107.8348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RPM6|ZDO|C8H8O2S1|TP1414|21-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||a lternate diels alder exo product PM6||0,1|C,-0.6789496875,-1.243314875 5,-0.706620842|C,-1.430708286,0.0548874086,-0.4231445904|C,-0.80183836 75,0.8457059439,0.6642643367|C,0.4264420218,0.172228881,1.2277432216|C ,0.1234691197,-1.2496652096,1.5670252521|C,-0.4619499461,-1.9756434148 ,0.6011354642|H,-1.120705975,-1.8595873419,-1.515087705|H,0.8909336968 ,0.7413553569,2.0525216177|H,0.3794733819,-1.6142516623,2.554208549|H, -0.7562576698,-3.0114670083,0.6764252842|C,-1.2411297649,2.0269110543, 1.1056459578|H,-2.1069221655,2.5297558486,0.6989288652|H,-0.7598814227 ,2.5872383114,1.8934279197|C,-2.5238266698,0.4024750217,-1.1028729198| H,-3.0704982738,1.318815539,-0.9232147422|H,-2.9486933315,-0.194954816 8,-1.8973764494|S,1.6042623302,0.077335722,-0.2333665127|O,1.717781374 8,1.4223645687,-0.7788701317|O,0.6288126349,-0.9091013269,-1.219715575 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=1.141e-009|RMS F=7.800e-006|ZeroPoint=0.1344933|Thermal=0.1440868|Dipole=-0.4064913,- 0.7354438,1.2792478|DipoleDeriv=0.7490263,0.0457284,-0.2224953,-0.2826 238,0.1438644,-0.3475116,-0.3324722,-0.2233827,0.2128387,-0.1603286,0. 014882,-0.0113339,0.0779142,0.0894025,0.1513942,-0.092799,0.1259459,-0 .069514,0.4039628,-0.0735,0.0474473,-0.081958,0.0251298,0.0051166,0.23 27798,-0.1153252,0.1043009,-0.526108,-0.0154065,0.128867,-0.0467662,-0 .5555184,-0.0495252,0.0166079,0.1609546,-0.5600598,-0.1467899,0.05701, -0.0578486,0.1819372,0.1799445,-0.0496424,-0.0026189,0.0923273,-0.1881 533,-0.379723,-0.0528155,0.0001571,-0.005661,-0.4614262,0.0703501,0.00 77525,-0.0763585,-0.255231,0.0154733,0.0125045,0.0227106,0.0240098,0.1 260331,0.0628834,0.0924995,0.1427868,0.1725185,0.1302781,0.0140749,0.0 781211,0.0231821,0.1403994,0.1069829,0.0404518,0.0170217,0.2417869,0.1 646234,-0.0267525,0.0223054,-0.0449452,0.0799816,-0.0697614,0.0282004, -0.0525393,0.2750138,0.1871907,0.0528257,-0.0144983,0.0544455,0.331810 6,0.0043096,-0.0424302,-0.0057524,0.0889958,-0.4755236,0.085318,0.0439 29,0.0619544,-0.4716639,-0.0635777,-0.0177828,-0.0552072,-0.4592018,0. 2044949,-0.1161821,-0.0870556,-0.0287638,0.2005609,-0.0032417,-0.00079 16,-0.07278,0.1213515,0.146717,0.0739695,0.0453896,0.013562,0.215061,0 .0658618,-0.0091936,0.1053129,0.2560452,-0.4380964,-0.0178976,-0.06456 3,0.0275163,-0.3767699,-0.0136736,0.0085281,-0.0355264,-0.365229,0.217 4293,-0.0141518,0.008084,-0.1154458,0.169751,-0.0955901,-0.0525722,-0. 0263151,0.1231455,0.1990892,0.0340654,0.0447297,0.0885868,0.1582759,0. 0688128,0.0892475,0.0302549,0.2489458,1.4852606,0.1138086,0.099312,0.7 811133,1.5252132,-0.2035572,-0.2229784,-0.2138089,1.2183721,-0.686498, 0.1613313,-0.0709068,-0.694476,-0.8450718,0.2707203,0.2347603,0.345693 4,-0.6124528,-1.0904827,-0.3487891,-0.0123668,-0.0335654,-0.6749315,0. 0897018,0.0228295,-0.1432722,-0.5534945|Polar=90.9162957,7.9521166,104 .0554321,12.9136279,14.9424558,84.0845909|HyperPolar=24.7971569,26.337 8367,-40.225574,-110.4915532,-24.6482857,49.8922548,91.616342,53.37419 06,-13.0392523,-20.813458|PG=C01 [X(C8H8O2S1)]|NImag=0||0.40489848,-0. 00349865,0.45555905,0.05308049,0.03977717,0.48630230,-0.07412373,0.053 29459,0.01236336,0.69050928,0.05109076,-0.16425055,-0.02646965,-0.1766 9284,0.45169483,0.01104766,-0.02335133,-0.05920469,0.31896099,0.055055 09,0.47370138,0.01110975,0.00390065,0.00299110,-0.08975472,-0.04975659 ,-0.05334078,0.43826692,-0.00105803,-0.02982954,-0.02511390,-0.0396891 1,-0.10820733,-0.06123920,-0.21015888,0.77209974,0.00201693,-0.0232335 7,-0.00774935,-0.04721849,-0.07108275,-0.15671603,0.09001776,0.2401132 0,0.39927774,-0.00926057,-0.00065980,0.00343436,-0.02343235,0.00235977 ,-0.02461680,-0.15841082,0.05227042,-0.04528588,0.37748497,-0.00360157 ,-0.00858757,0.00131278,-0.00349555,0.00698560,-0.00325381,0.05183968, -0.08087517,0.01960893,0.01890089,0.50872684,0.00294810,-0.00026338,-0 .01288923,-0.02857338,0.00081460,-0.01559205,-0.05951286,0.03172306,-0 .07485381,0.10684326,0.01376286,0.37530760,0.00055021,0.00093842,-0.02 136115,-0.00161597,0.00137237,-0.00349482,0.00267523,0.02055782,-0.005 22886,-0.06122980,-0.03353183,0.00199120,0.28332863,0.00742958,0.01792 691,-0.00833813,0.00090566,-0.00139812,0.00302484,0.01695749,-0.033121 58,0.01969400,-0.03308709,-0.21515647,0.02181250,0.15795411,0.56124070 ,-0.01931623,-0.00045999,-0.05374496,-0.00304468,0.00169209,-0.0037913 3,-0.00429042,0.01495528,-0.00150684,0.01003744,0.05607673,-0.06811547 ,0.22162738,0.08891602,0.66044315,-0.06243301,0.01034034,-0.02051053,- 0.00234467,0.01466752,-0.01107814,-0.00019732,0.00108526,-0.00142369,- 0.00284038,-0.02603515,-0.00286379,-0.15708882,-0.11484924,-0.16638862 ,0.28581323,0.01678717,-0.09462601,0.07091030,0.01558382,-0.02710399,0 .02107559,0.00025297,-0.00698536,-0.00076478,-0.02547590,-0.04815379,- 0.01728759,-0.12538698,-0.21200725,-0.20908806,0.18204943,0.59950032,- 0.03424426,0.05043316,-0.16334156,-0.00769281,0.01679396,-0.00115309,- 0.00037358,-0.00043271,-0.00204790,-0.00756722,-0.02323095,0.01378200, -0.15964807,-0.18071667,-0.32827849,0.19415215,0.10810104,0.61414520,- 0.05595320,-0.03527296,-0.04974131,0.00554548,0.00769469,0.00669330,-0 .00106410,0.00164975,-0.00010574,0.00122682,0.00009222,0.00007200,0.00 048954,-0.00007538,-0.00021791,0.00073614,-0.00098831,-0.00939827,0.08 574578,-0.03653202,-0.08653243,-0.07119673,-0.00083596,-0.02386368,-0. 02063703,0.00149968,-0.00181171,-0.00020042,0.00015857,0.00037208,0.00 007676,0.00017323,-0.00131066,0.00157922,0.00328266,0.00620285,0.00786 769,0.04997630,0.11517229,-0.05045301,-0.07120676,-0.12710821,0.000453 85,-0.01251749,-0.00462513,0.00015652,-0.00036264,0.00022253,-0.000548 38,0.00018044,0.00022162,-0.00035151,0.00145499,-0.00201429,-0.0126729 5,-0.00527518,-0.03030993,0.06428543,0.08711244,0.15845141,-0.00022518 ,-0.00023997,-0.00027540,-0.00171288,0.00107905,-0.00122780,-0.0187452 2,-0.00475780,-0.02404778,-0.06391274,-0.03705750,-0.05368256,-0.00151 826,-0.01123339,-0.00498238,0.00053693,-0.00060091,0.00000726,-0.00016 197,-0.00003039,0.00006357,0.08392914,-0.00003185,0.00017604,-0.000196 15,0.00145322,-0.00049464,0.00056547,0.00321634,0.00714497,0.00560568, -0.03891127,-0.08147295,-0.06715440,-0.01478745,-0.02864357,-0.0162500 0,-0.00060452,-0.00270567,0.00095619,0.00000142,-0.00004792,-0.0000276 6,0.04647710,0.10625623,-0.00015692,0.00018057,0.00052729,-0.00072107, 0.00009129,0.00002155,-0.01748011,-0.00111283,-0.01178117,-0.05922390, -0.07064587,-0.13561677,-0.00112503,-0.00392335,0.00474536,0.00002255, 0.00137394,-0.00016674,0.00014201,0.00001570,-0.00011513,0.07340518,0. 08332404,0.16653841,0.00624657,-0.00271293,-0.00344777,-0.00008010,-0. 00031479,0.00073445,-0.00072083,-0.00085581,-0.00012337,0.00764914,-0. 00208378,0.00118556,-0.05146207,0.01575436,-0.03862090,-0.00097666,0.0 0027290,-0.01766231,-0.00023895,0.00018403,-0.00016052,0.00028742,-0.0 0026747,0.00037203,0.04102494,-0.00312782,-0.00075870,0.00020069,0.000 06371,0.00010270,-0.00042480,-0.00094626,-0.00119880,0.00034301,0.0009 5964,-0.02123520,0.02644744,0.01726270,-0.05436260,0.05748635,-0.00516 987,0.00626333,-0.01426533,0.00012043,0.00026575,-0.00020512,0.0000270 2,-0.00049111,0.00048720,-0.01044624,0.07247491,-0.00319378,0.00040876 ,-0.00115059,0.00003894,-0.00001538,0.00008214,0.00021231,0.00047197,- 0.00003923,-0.00238044,0.01270329,-0.00821765,-0.03793683,0.05743267,- 0.19105269,-0.01453881,-0.00068280,-0.03312912,-0.00001391,0.00007075, -0.00032429,0.00012410,0.00003674,0.00074474,0.05713735,-0.06925589,0. 23308968,0.00821106,0.00004639,-0.00104707,-0.00025350,0.00057530,0.00 028205,-0.00019100,-0.00065800,0.00030629,0.00560018,-0.00192253,-0.00 358492,-0.00181547,-0.01846773,-0.00517000,-0.05391500,-0.04763639,0.0 0614134,0.00025209,0.00027007,-0.00011648,-0.00008475,-0.00030738,0.00 008495,-0.00172487,0.00043245,0.00030202,0.04457854,-0.00413783,-0.018 71450,0.01331444,-0.00000599,-0.00033677,0.00026537,0.00030516,0.00037 063,0.00007715,-0.00227398,0.00072548,-0.00046842,-0.01304221,-0.02607 552,-0.00989502,-0.04814615,-0.21015963,0.01170831,0.00012422,0.000522 71,0.00024039,-0.00005697,-0.00026959,-0.00001497,0.00028728,0.0002981 6,-0.00098698,0.06689396,0.25423494,0.00153482,0.02467966,-0.00678877, -0.00029218,0.00050552,-0.00191905,-0.00008553,0.00022875,-0.00027158, -0.00326154,-0.00098306,-0.00033600,-0.00930091,-0.02252475,-0.0004223 2,0.00586550,0.01298147,-0.03547348,-0.00001249,0.00069719,-0.00031782 ,-0.00004948,-0.00026000,0.00017461,0.00041625,-0.00072812,-0.00016613 ,0.00415068,-0.01529092,0.04721296,-0.00201791,0.00023651,-0.00140390, 0.00932872,-0.00650280,-0.00060438,-0.12043094,0.15473830,0.05309857,- 0.02082975,0.03479089,0.00099165,-0.00207472,-0.00076076,-0.00065844,0 .00081371,0.00023551,0.00053645,0.00028954,-0.00030099,-0.00010363,-0. 00109285,0.00061308,-0.00019694,0.00017639,0.00028658,0.00004207,-0.00 003312,-0.00021930,0.00008179,0.37268840,-0.00077357,-0.00071824,-0.00 091548,-0.00742039,-0.03118773,-0.03166427,0.15695812,-0.47507831,-0.1 5585773,0.03058569,-0.02769306,0.00023702,0.00114023,0.00070041,0.0005 9659,-0.00032177,-0.00013280,-0.00045430,0.00026954,-0.00017169,0.0000 7520,0.00049397,-0.00060326,0.00023425,-0.00016851,-0.00009601,-0.0000 8840,-0.00002512,0.00018524,0.00000816,-0.20376235,0.69824753,-0.00214 664,-0.00049455,-0.00170657,-0.00138650,-0.03003610,-0.01706513,0.0555 3345,-0.15878041,-0.11921968,-0.00409902,0.00681434,0.00785041,-0.0007 8453,0.00010588,0.00014597,0.00032889,0.00005756,0.00043633,0.00044409 ,-0.00034033,-0.00003017,-0.00034965,0.00009234,-0.00043486,0.00011317 ,-0.00001844,-0.00023731,0.00000755,-0.00003378,0.00005462,0.06876782, 0.21944762,0.33819887,0.00016634,-0.00012486,-0.00018991,-0.00110103,- 0.00012858,0.00189235,-0.01291168,0.01953683,-0.00272963,0.00301947,0. 00245887,-0.00240877,-0.00045226,0.00063858,-0.00006285,-0.00018058,-0 .00009099,-0.00008972,0.00002898,-0.00001932,0.00003566,-0.00005666,-0 .00002025,-0.00011785,0.00002569,0.00003516,-0.00008759,0.00006711,0.0 0004175,-0.00003440,-0.15939666,0.06909029,-0.05526692,0.18062114,0.00 045183,-0.00001627,0.00003074,-0.00068730,-0.00174070,0.00061686,0.030 04294,-0.02447309,0.00498522,0.00279733,-0.00046474,-0.00295461,-0.000 19196,0.00047824,-0.00006182,-0.00015276,0.00010085,-0.00010801,-0.000 08371,0.00002706,-0.00001686,-0.00009397,0.00003642,-0.00005045,0.0000 4670,0.00001773,0.00002586,0.00003201,-0.00004796,-0.00002019,0.067631 57,-0.07550643,0.03521207,-0.09542658,0.09547875,0.00006428,-0.0002772 7,0.00021755,0.00171341,0.00102546,-0.00146458,0.00454136,-0.00368353, 0.00701886,-0.00240440,-0.00333692,0.00309250,0.00074510,-0.00060964,0 .00020508,-0.00000623,-0.00007677,0.00000536,0.00001653,0.00000156,-0. 00000754,-0.00006186,-0.00001367,-0.00005967,-0.00009835,-0.00010489,0 .00002336,-0.00004824,0.00005792,0.00000055,-0.05625514,0.03667726,-0. 06504668,0.07235231,-0.03181002,0.06224445,0.00021615,-0.00002928,0.00 014044,0.00246416,0.00272539,-0.00332359,0.00780224,0.00382856,0.00361 861,-0.00149087,-0.00074865,0.00135857,0.00009609,-0.00010662,-0.00002 834,-0.00005784,0.00000914,0.00005104,-0.00005718,0.00004303,0.0000163 8,-0.00025993,0.00070012,-0.00002077,0.00003737,-0.00002043,0.00003768 ,0.00001796,-0.00000512,-0.00001302,-0.07571047,-0.04769242,-0.0615775 9,-0.01019475,-0.00439017,-0.01906096,0.07751487,-0.00025082,-0.000227 03,-0.00028459,0.00320374,-0.00029574,-0.00338905,-0.00663412,-0.02686 635,-0.02870357,-0.00123310,-0.00113014,0.00086345,-0.00002817,-0.0002 4902,-0.00001770,0.00007731,0.00010682,0.00011111,0.00004737,-0.000066 50,-0.00003782,0.00079714,-0.00041562,0.00021956,0.00005553,-0.0000195 4,0.00002294,-0.00001130,-0.00006162,0.00001669,-0.04545640,-0.0853369 7,-0.06848436,0.00414854,0.00674166,0.00233269,0.04536021,0.10775949,0 .00013177,-0.00003984,-0.00021287,-0.00306100,-0.00388429,0.00344624,- 0.00390582,-0.01948849,-0.00979688,0.00127792,0.00093888,-0.00197282,- 0.00038564,0.00030364,-0.00018976,-0.00003840,0.00017927,-0.00010061,- 0.00004042,-0.00003212,-0.00001316,0.00003593,0.00015021,0.00047907,0. 00005061,0.00009010,0.00012897,0.00001210,-0.00006212,-0.00000133,-0.0 6012041,-0.07044904,-0.13981827,-0.01318149,-0.00499348,-0.00624934,0. 07848209,0.09725976,0.15445174,-0.02531650,0.02408924,-0.00794886,-0.4 2347636,0.11985079,-0.22565629,-0.02134399,-0.01164551,-0.03034023,-0. 00054620,-0.00040243,-0.00111519,0.00014064,-0.00012991,0.00005660,-0. 00046168,0.00134009,0.00065656,-0.00047471,0.00042533,0.00003834,-0.00 015197,0.00013687,0.00008450,0.00010681,-0.00010321,0.00008588,-0.0001 1059,-0.00013460,-0.00027187,-0.00139019,0.00252611,-0.00045622,-0.000 32274,0.00007911,-0.00011960,0.00001665,0.00009650,0.00038541,0.622182 87,0.02840263,-0.01668161,0.00970809,0.11623189,-0.10030442,0.06696545 ,-0.00907784,0.00787545,-0.00520199,-0.00173434,-0.00006149,-0.0017016 2,0.00006305,-0.00038391,0.00021854,0.00139830,-0.00178106,-0.00023980 ,0.00086461,-0.00104484,-0.00017647,-0.00024762,0.00009948,-0.00004313 ,-0.00011127,0.00016037,-0.00008530,-0.00019364,-0.00002597,0.00034257 ,-0.00153227,-0.00201444,-0.00330306,-0.00013557,-0.00066997,-0.000529 88,-0.00006192,0.00012832,0.00020214,-0.17195637,0.38512428,-0.0057988 3,0.00546596,0.00558587,-0.22739647,0.06926734,-0.19962438,-0.02886292 ,-0.00782590,-0.02504358,-0.00233830,-0.00092862,-0.00126318,0.0000325 7,-0.00034561,0.00014252,0.00029643,-0.00035852,0.00019619,0.00032734, -0.00025197,-0.00006736,-0.00028127,0.00019689,-0.00004254,0.00003503, 0.00003527,-0.00001652,0.00001235,-0.00007131,0.00010544,-0.00313425,0 .00019388,-0.00162472,-0.00013044,-0.00036196,-0.00043948,0.00016747,0 .00034639,0.00002436,0.29589265,0.03637147,0.40654706,0.00045692,0.003 33328,-0.00418064,-0.02290878,0.02841939,-0.00424130,-0.00233802,-0.00 069539,0.00062105,0.00034797,-0.00007383,0.00024785,-0.00000484,0.0001 4929,0.00001294,-0.00051136,0.00063269,0.00002625,0.00005706,-0.000069 21,-0.00000093,0.00000651,-0.00002321,-0.00005016,0.00003787,-0.000011 84,-0.00003134,0.00003887,0.00007557,-0.00010134,-0.00054446,0.0000320 6,-0.00026979,0.00036351,-0.00049671,-0.00019801,0.00006068,-0.0000013 8,-0.00025703,-0.08415870,0.07773985,0.01910468,0.10116725,0.00303502, 0.00145386,-0.00241970,0.01828404,-0.01078984,0.00345717,-0.00049689,- 0.00037127,0.00181014,-0.00021056,-0.00018610,-0.00012979,-0.00003382, 0.00017736,-0.00001716,-0.00063142,0.00054780,-0.00000915,-0.00009337, -0.00008686,-0.00010748,-0.00001328,0.00004797,0.00001115,0.00006942,- 0.00008096,0.00005397,0.00003261,-0.00006135,-0.00009818,0.00001585,-0 .00028448,-0.00031102,-0.00023291,0.00029170,-0.00008717,0.00026417,0. 00013254,0.00009904,0.07902848,-0.17315571,-0.02447127,-0.10646441,0.1 9758602,-0.00344302,-0.00322521,0.00284113,-0.01191677,0.01267810,0.00 445914,0.00084183,0.00159080,-0.00179483,0.00020487,-0.00003573,-0.000 04207,0.00005143,-0.00010280,-0.00001085,0.00043687,-0.00039617,0.0000 4781,-0.00002914,-0.00008843,-0.00007586,-0.00000319,-0.00000416,0.000 01387,-0.00005264,0.00000138,0.00001272,-0.00002470,-0.00002193,0.0000 3458,-0.00031858,-0.00011059,-0.00058497,-0.00005763,-0.00035161,-0.00 005569,-0.00004055,-0.00013951,0.00023272,0.02029427,-0.02591203,-0.04 331266,-0.00755161,0.03335632,0.03906612,-0.00227804,-0.00051191,0.000 61920,-0.01836304,-0.01057547,-0.02895829,0.00117916,0.00313399,-0.004 30858,-0.00040387,-0.00015560,-0.00004511,0.00001385,-0.00015843,0.000 04964,0.00029848,-0.00039545,0.00010659,-0.00025141,0.00068773,0.00001 135,-0.00006726,0.00001055,-0.00004187,-0.00001957,0.00003918,-0.00004 546,0.00003152,0.00005865,0.00007064,-0.00000296,0.00005369,0.00036474 ,0.00014479,0.00000213,-0.00015797,-0.00021762,-0.00018717,0.00016902, -0.06466889,-0.04233744,-0.05026748,0.00694026,0.00669041,0.00326636,0 .07775843,-0.00055680,0.00006554,0.00181360,0.00059964,0.00640247,0.00 053097,0.00251943,0.00161371,-0.00300990,0.00029637,-0.00012850,0.0003 4714,0.00000262,0.00000501,-0.00003438,0.00020335,-0.00046761,-0.00003 798,0.00047668,-0.00019298,0.00021272,0.00001314,-0.00001355,-0.000018 12,-0.00003290,0.00001790,-0.00001095,0.00007951,0.00008229,0.00008473 ,-0.00016498,0.00001008,0.00022340,0.00030205,0.00002392,0.00001983,-0 .00026574,-0.00019196,0.00004393,-0.04453629,-0.09553923,-0.07722536,- 0.00192695,-0.01480116,-0.01833004,0.04352322,0.10309029,-0.00021000,0 .00218233,-0.00137763,-0.02112430,-0.00909333,-0.01752920,-0.00486741, -0.00228450,0.00312129,0.00034330,-0.00010793,-0.00029404,0.00004083,0 .00001602,0.00002785,0.00003574,-0.00005400,-0.00014152,-0.00008256,0. 00026446,0.00036942,-0.00004395,0.00002017,-0.00003385,-0.00003795,0.0 0004169,-0.00003605,-0.00003081,0.00009586,0.00003302,0.00020143,0.000 30275,0.00014527,0.00005165,-0.00019840,0.00020705,0.00012665,0.000119 95,-0.00040619,-0.05175076,-0.07525199,-0.14029766,-0.00282799,-0.0110 4044,-0.00156738,0.07922736,0.09544928,0.15824963,-0.03877943,-0.02575 361,-0.01465590,-0.00166028,-0.00019855,-0.00151114,-0.02951738,0.0100 6329,0.01417393,-0.07622137,0.00796798,0.03467405,-0.00828651,-0.00829 952,0.01202115,0.00010379,-0.00048661,-0.00273515,-0.00466093,-0.00177 810,0.00187072,0.00493491,0.00208253,0.00327181,0.00029532,0.00003781, 0.00073075,-0.00008423,-0.00016434,-0.00036958,-0.00139678,-0.00066080 ,-0.00130077,0.00016992,0.00095865,-0.00078948,0.00012637,0.00008957,0 .00094565,0.00100674,-0.00020389,0.00019024,-0.00051382,0.00051751,0.0 0035133,-0.00039227,-0.00049515,-0.00045415,0.26659436,-0.03247600,-0. 00681655,0.00589754,0.00198853,0.00114126,0.00014534,0.00922555,0.0012 7944,-0.00584851,0.00461960,-0.02970465,-0.00333389,-0.01225214,-0.004 95722,0.01447458,0.00027972,-0.00144642,-0.00207165,0.00083979,-0.0000 9462,-0.00185765,0.00602409,0.00311690,-0.00889567,-0.00030387,-0.0017 7624,0.00127280,-0.00024653,-0.00082755,-0.00009096,-0.00022254,-0.002 39484,0.00065654,-0.00016189,0.00009897,-0.00018125,0.00124905,0.00065 371,-0.00038434,0.00028804,-0.00211610,-0.00055372,-0.00000475,0.00046 924,0.00023249,-0.00018159,0.00030107,-0.00041293,0.07465324,0.4867930 9,-0.02958475,-0.00880326,0.01485244,0.00185202,0.00099727,-0.00145725 ,0.02213846,-0.00985835,0.00166086,0.02918914,-0.01759329,-0.04685938, 0.01237167,0.02690524,-0.01006774,-0.00108107,-0.00042262,-0.01051974, 0.00076387,-0.00013675,0.00021442,0.00829145,-0.00722458,-0.02405773,0 .00117887,-0.00062661,-0.00105930,0.00049909,0.00115539,-0.00096252,-0 .00245912,0.00262563,-0.00162391,0.00029874,-0.00027110,0.00080235,0.0 0034836,-0.00063782,-0.00025376,-0.00024138,-0.00086220,-0.00177323,-0 .00019140,-0.00020582,0.00064028,-0.00028685,0.00011686,0.00021683,-0. 03501812,-0.09775345,0.20885130,0.00041107,0.00033968,0.00007069,-0.00 055933,0.00002153,0.00010706,-0.00093193,0.00041996,-0.00001418,0.0046 6777,-0.01385423,0.00834538,-0.00143745,-0.00089479,0.00191025,0.00035 231,-0.00031637,0.00039881,0.00026740,0.00017544,-0.00014426,-0.000613 26,0.00020997,-0.00011365,-0.00024879,-0.00029276,-0.00003159,0.000069 04,0.00003138,0.00001023,-0.00031852,-0.00036059,0.00100734,0.00023238 ,-0.00013770,-0.00011351,0.00010654,-0.00003279,-0.00048703,-0.0003433 3,-0.00045671,-0.00000943,0.00025840,-0.00004674,-0.00005887,0.0001826 3,0.00022991,0.00007861,-0.03490383,-0.01871471,0.01284311,0.02985616, 0.00412704,-0.00383282,-0.00441130,-0.00025415,-0.00007141,-0.00056504 ,0.00254563,-0.00185195,0.00306759,-0.00977726,-0.00430897,0.01160214, 0.00002879,0.00349206,0.00052178,-0.00079708,-0.00123231,-0.00024120,- 0.00114867,0.00015575,0.00125943,-0.00185130,-0.00188676,-0.00099697,0 .00003837,0.00009941,-0.00061689,0.00018576,0.00076630,-0.00018830,-0. 00024248,0.00206600,-0.00070178,0.00034505,-0.00035798,0.00053042,-0.0 0076584,-0.00074659,-0.00018381,-0.00037045,0.00073198,-0.00019978,0.0 0003903,-0.00040905,0.00007592,0.00015770,-0.00003045,0.00027421,-0.02 541846,-0.38411356,0.15084667,0.04717981,0.40769830,0.00164833,0.00134 461,0.00134662,0.00016660,-0.00006997,0.00043442,-0.00175012,0.0008890 1,-0.00054433,0.00613769,0.01730469,-0.01370875,0.00196325,-0.00123225 ,-0.00230651,0.00027722,0.00039356,0.00086579,0.00062654,0.00005040,-0 .00073390,0.00050745,-0.00012795,0.00066207,0.00004352,0.00030207,0.00 023871,-0.00028968,-0.00036104,0.00022397,0.00095069,-0.00042742,0.000 28201,-0.00016877,0.00017011,-0.00025002,-0.00026501,0.00020150,0.0001 4145,0.00015176,-0.00015187,0.00047168,-0.00000867,0.00020434,-0.00011 244,0.00001774,-0.00003423,-0.00026210,0.01727201,0.14960031,-0.071724 85,-0.02440190,-0.16096031,0.08727690,-0.16188029,-0.02771571,0.052063 38,-0.04646055,0.01431234,0.01833568,-0.00447587,0.00223421,-0.0030258 1,0.01858298,0.00691203,-0.00687197,-0.00030819,-0.01172625,-0.0029345 8,-0.00764685,-0.01578603,0.03733470,-0.03177637,-0.01730990,-0.002380 13,-0.00109189,0.00005232,0.00186523,-0.00041617,0.00085377,-0.0004510 3,-0.00065368,0.00036861,0.00166236,0.00194252,0.00003569,0.00107025,- 0.00022282,-0.00038129,-0.00011930,-0.00047013,-0.00004046,-0.00001351 ,-0.00068794,0.00334920,0.00216062,0.00124481,0.00028592,-0.00195047,0 .00011615,-0.00026727,0.00132399,-0.07681508,-0.03460374,-0.02091160,0 .00295267,-0.01402124,-0.00287878,0.30806737,-0.02527916,-0.04358842,- 0.00362012,0.01747256,0.00371701,-0.00717827,-0.00219330,0.00028691,-0 .00140096,0.00041475,0.00234889,-0.01439302,-0.00023869,-0.00635537,-0 .00069284,-0.01667604,-0.00592007,0.02583668,-0.02449442,-0.00749484,0 .00125552,0.00127157,0.00016660,-0.00023627,0.00058909,0.00031891,-0.0 0075726,0.00092045,-0.00060544,0.00063973,0.00061629,0.00000872,-0.000 10645,-0.00025576,-0.00001800,0.00006615,-0.00009338,0.00008463,0.0002 5029,0.00141786,-0.00034134,0.00071751,-0.00065343,-0.00047965,0.00078 341,0.00014581,-0.00024665,-0.00032358,-0.03291202,-0.05960569,-0.0382 5238,-0.01350038,-0.01616813,-0.00709564,0.09344866,0.13389216,0.07607 485,0.00688324,-0.07639878,0.01687858,-0.00575162,-0.00200337,-0.00196 342,0.00021090,0.00006352,-0.00574102,-0.00858717,-0.02049401,0.000793 81,-0.00187282,-0.00420859,0.02918667,0.01933413,-0.02481672,-0.013729 34,-0.00485236,0.00626327,0.00257049,0.00031100,-0.00159852,-0.0010628 3,0.00019391,0.00110848,-0.00148635,0.00029152,-0.00118095,0.00058419, -0.00043114,0.00027880,-0.00010467,0.00015772,-0.00024397,-0.00001760, 0.00020007,0.00011072,0.00025457,-0.00034910,0.00043221,-0.00010266,-0 .00009496,0.00020852,0.00020870,-0.00014161,-0.00042437,-0.02866793,-0 .05089574,-0.05687730,0.00060272,0.00088731,-0.00230093,-0.07427885,0. 04450755,0.18208193||0.00001570,0.00000376,-0.00001674,0.00000253,-0.0 0000342,-0.00000098,0.00000869,-0.00000565,0.00001352,0.00000183,0.000 00857,-0.00001574,-0.00000358,-0.00000691,-0.00000163,-0.00000158,-0.0 0000632,0.00000805,0.00000081,0.00000138,0.00000272,0.00000238,0.00000 055,-0.00000081,0.00000084,0.00000053,0.00000048,-0.00000097,0.0000034 1,-0.00000108,-0.00000383,0.00000238,0.00000096,0.00000070,0.00000066, -0.00000024,0.00000148,0.00000129,-0.00000137,0.00000250,0.00000040,-0 .00000506,-0.00000326,-0.00000118,0.00000201,-0.00000090,0.,0.00000005 ,-0.00000137,0.00002776,0.00001414,-0.00000275,-0.00002564,0.00000209, -0.00001922,-0.00000159,-0.00000036|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:37:27 2017.