Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2368. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Endo\Prod2_Opt_Actual.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.0597 0.52839 -0.27197 C 1.91817 1.31973 -0.15967 C 0.6629 0.7412 0.10004 C 0.55914 -0.65233 0.24406 C 1.71881 -1.44373 0.12665 C 2.9581 -0.86057 -0.12904 H 4.02582 0.98749 -0.4724 H 2.00032 2.40012 -0.27682 H 1.64577 -2.52478 0.23415 H 3.84616 -1.48398 -0.2196 C -0.49015 -1.49626 0.62184 H -0.55484 -1.5573 1.72783 H -0.52212 -2.41986 0.01026 S -2.43922 -0.23152 -0.01821 C -0.27238 1.79567 0.06581 H -0.07751 2.57551 0.83286 H -0.5114 2.12691 -0.96836 O -1.94747 0.9825 0.79576 O -2.46301 -0.1655 -1.48049 Add virtual bond connecting atoms O18 and C15 Dist= 3.78D+00. The following ModRedundant input section has been read: B 15 18 F B 11 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! ! R4 R(2,3) 1.4064 estimate D2E/DX2 ! ! R5 R(2,8) 1.0898 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,15) 1.4099 estimate D2E/DX2 ! ! R8 R(4,5) 1.4089 estimate D2E/DX2 ! ! R9 R(4,11) 1.3986 estimate D2E/DX2 ! ! R10 R(5,6) 1.3933 estimate D2E/DX2 ! ! R11 R(5,9) 1.0888 estimate D2E/DX2 ! ! R12 R(6,10) 1.0888 estimate D2E/DX2 ! ! R13 R(11,12) 1.1096 estimate D2E/DX2 ! ! R14 R(11,13) 1.1082 estimate D2E/DX2 ! ! R15 R(11,14) 2.41 Frozen ! ! R16 R(14,18) 1.5421 estimate D2E/DX2 ! ! R17 R(14,19) 1.464 estimate D2E/DX2 ! ! R18 R(15,16) 1.1111 estimate D2E/DX2 ! ! R19 R(15,17) 1.1119 estimate D2E/DX2 ! ! R20 R(15,18) 2.0 Frozen ! ! A1 A(2,1,6) 119.7171 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1652 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1175 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8265 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5076 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6658 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5332 estimate D2E/DX2 ! ! A8 A(2,3,15) 106.2576 estimate D2E/DX2 ! ! A9 A(4,3,15) 134.0589 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2015 estimate D2E/DX2 ! ! A11 A(3,4,11) 132.9769 estimate D2E/DX2 ! ! A12 A(5,4,11) 107.5241 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8179 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.6212 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5607 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9034 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0248 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0717 estimate D2E/DX2 ! ! A19 A(4,11,12) 110.2544 estimate D2E/DX2 ! ! A20 A(4,11,13) 112.0546 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.17 estimate D2E/DX2 ! ! A22 A(18,14,19) 119.7945 estimate D2E/DX2 ! ! A23 A(3,15,16) 113.0688 estimate D2E/DX2 ! ! A24 A(3,15,17) 112.8286 estimate D2E/DX2 ! ! A25 A(3,15,18) 104.0433 estimate D2E/DX2 ! ! A26 A(16,15,17) 118.08 estimate D2E/DX2 ! ! A27 A(16,15,18) 100.3873 estimate D2E/DX2 ! ! A28 A(17,15,18) 106.2922 estimate D2E/DX2 ! ! A29 A(14,18,15) 113.2354 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1981 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9545 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.172 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1116 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.7666 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9591 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0809 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1829 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -176.3347 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.6904 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 3.5386 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0811 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.9456 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 174.9371 estimate D2E/DX2 ! ! D16 D(15,3,4,11) -12.1983 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -61.0536 estimate D2E/DX2 ! ! D18 D(2,3,15,17) 76.2008 estimate D2E/DX2 ! ! D19 D(2,3,15,18) -169.0248 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 123.6073 estimate D2E/DX2 ! ! D21 D(4,3,15,17) -99.1383 estimate D2E/DX2 ! ! D22 D(4,3,15,18) 15.6361 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0029 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.8206 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -174.5284 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 5.6481 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -83.7329 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 139.5913 estimate D2E/DX2 ! ! D29 D(5,4,11,12) 89.7381 estimate D2E/DX2 ! ! D30 D(5,4,11,13) -46.9376 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0119 estimate D2E/DX2 ! ! D32 D(4,5,6,10) -179.8662 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.8355 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.0426 estimate D2E/DX2 ! ! D35 D(19,14,18,15) -44.8533 estimate D2E/DX2 ! ! D36 D(3,15,18,14) -58.9224 estimate D2E/DX2 ! ! D37 D(16,15,18,14) -176.083 estimate D2E/DX2 ! ! D38 D(17,15,18,14) 60.4028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059701 0.528388 -0.271973 2 6 0 1.918166 1.319730 -0.159669 3 6 0 0.662904 0.741204 0.100035 4 6 0 0.559144 -0.652331 0.244059 5 6 0 1.718814 -1.443734 0.126653 6 6 0 2.958102 -0.860566 -0.129040 7 1 0 4.025817 0.987494 -0.472396 8 1 0 2.000319 2.400124 -0.276819 9 1 0 1.645770 -2.524780 0.234148 10 1 0 3.846158 -1.483979 -0.219603 11 6 0 -0.490149 -1.496261 0.621839 12 1 0 -0.554836 -1.557301 1.727830 13 1 0 -0.522121 -2.419862 0.010256 14 16 0 -2.439218 -0.231521 -0.018206 15 6 0 -0.272377 1.795668 0.065810 16 1 0 -0.077513 2.575515 0.832859 17 1 0 -0.511398 2.126908 -0.968364 18 8 0 -1.947468 0.982497 0.795757 19 8 0 -2.463008 -0.165505 -1.480491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393534 0.000000 3 C 2.434813 1.406350 0.000000 4 C 2.813036 2.428778 1.404795 0.000000 5 C 2.417880 2.785400 2.426852 1.408878 0.000000 6 C 1.399981 2.415801 2.808216 2.436712 1.393305 7 H 1.088268 2.156472 3.420164 3.901302 3.404701 8 H 2.150746 1.089828 2.163958 3.415521 3.875213 9 H 3.402528 3.874216 3.413307 2.164929 1.088830 10 H 2.161221 3.403165 3.897013 3.422146 2.155715 11 C 4.183245 3.786891 2.570615 1.398553 2.264395 12 H 4.627547 4.237416 3.068506 2.064340 2.783191 13 H 4.647718 4.468604 3.377082 2.085177 2.447073 14 S 5.556975 4.627439 3.253204 3.039086 4.333553 15 C 3.580899 2.252962 1.409900 2.591505 3.802929 16 H 3.905572 2.558289 2.109489 3.342306 4.458686 17 H 3.974038 2.684829 2.107282 3.215618 4.349988 18 O 5.139845 3.996210 2.712249 3.043047 4.447012 19 O 5.695816 4.810944 3.618219 3.513471 4.658800 6 7 8 9 10 6 C 0.000000 7 H 2.161767 0.000000 8 H 3.401659 2.477179 0.000000 9 H 2.150286 4.301151 4.964018 0.000000 10 H 1.088802 2.490855 4.300773 2.476058 0.000000 11 C 3.585856 5.268808 4.710821 2.402146 4.417208 12 H 4.034122 5.683252 5.119438 2.830154 4.813172 13 H 3.816119 5.703225 5.447695 2.181946 4.473318 14 S 5.434984 6.594617 5.167391 4.691466 6.412111 15 C 4.186830 4.406505 2.376533 4.730106 5.272559 16 H 4.684747 4.589424 2.362103 5.416749 5.743027 17 H 4.654771 4.704314 2.619466 5.266651 5.708541 18 O 5.321348 6.106420 4.329562 5.052500 6.378131 19 O 5.630095 6.667122 5.287019 5.038673 6.567632 11 12 13 14 15 11 C 0.000000 12 H 1.109562 0.000000 13 H 1.108194 1.922276 0.000000 14 S 2.410000 2.890888 2.909452 0.000000 15 C 3.345653 3.752932 4.223287 2.968460 0.000000 16 H 4.098068 4.255464 5.082140 3.765822 1.111080 17 H 3.956836 4.565604 4.650906 3.190842 1.111920 18 O 2.880672 3.042820 3.771561 1.542139 2.000000 19 O 3.175355 3.983911 3.327386 1.463968 3.322064 16 17 18 19 16 H 0.000000 17 H 1.906281 0.000000 18 O 2.456790 2.546389 0.000000 19 O 4.307594 3.053885 2.600961 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084822 0.588130 0.282299 2 6 0 -1.926327 1.344899 0.117605 3 6 0 -0.689989 0.724236 -0.135513 4 6 0 -0.622633 -0.676436 -0.219364 5 6 0 -1.799173 -1.432588 -0.049292 6 6 0 -3.019496 -0.807864 0.199368 7 1 0 -4.036026 1.079673 0.477040 8 1 0 -1.980165 2.431110 0.188123 9 1 0 -1.754297 -2.518797 -0.109998 10 1 0 -3.920884 -1.404231 0.331029 11 6 0 0.399409 -1.562171 -0.575532 12 1 0 0.444392 -1.673216 -1.678607 13 1 0 0.418897 -2.458599 0.075722 14 16 0 2.389009 -0.319904 -0.022031 15 6 0 0.271169 1.755387 -0.162304 16 1 0 0.082797 2.505519 -0.959998 17 1 0 0.535173 2.125520 0.852422 18 8 0 1.913697 0.869239 -0.881223 19 8 0 2.438446 -0.190497 1.435368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662956 0.6718050 0.5723321 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 336.8280225256 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) = 0.790750164558E-01 A.U. after 23 cycles NFock= 22 Conv=0.91D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.14159 -1.12072 -1.04159 -1.03409 -0.99930 Alpha occ. eigenvalues -- -0.89523 -0.83205 -0.79305 -0.75820 -0.70422 Alpha occ. eigenvalues -- -0.62457 -0.59849 -0.59155 -0.58738 -0.55941 Alpha occ. eigenvalues -- -0.53528 -0.52827 -0.51732 -0.50747 -0.50253 Alpha occ. eigenvalues -- -0.46762 -0.45923 -0.45709 -0.43378 -0.42149 Alpha occ. eigenvalues -- -0.37521 -0.36428 -0.34912 -0.28658 Alpha virt. eigenvalues -- -0.05072 -0.00867 -0.00367 0.01325 0.02906 Alpha virt. eigenvalues -- 0.07853 0.08715 0.12246 0.14417 0.15675 Alpha virt. eigenvalues -- 0.16441 0.16809 0.17125 0.17754 0.18241 Alpha virt. eigenvalues -- 0.18935 0.20035 0.20346 0.21737 0.22211 Alpha virt. eigenvalues -- 0.22805 0.23115 0.23508 0.23852 0.24730 Alpha virt. eigenvalues -- 0.24993 0.25095 0.28258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.196862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.745004 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.075211 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.847578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835744 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858173 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.662076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815737 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.823655 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.824914 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.825549 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847488 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845711 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.654452 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 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.664062 Mulliken charges: 1 1 C -0.196862 2 C -0.109696 3 C -0.253835 4 C 0.254996 5 C -0.250899 6 C -0.075211 7 H 0.152422 8 H 0.136646 9 H 0.164256 10 H 0.141827 11 C -0.662076 12 H 0.184263 13 H 0.176345 14 S 1.175086 15 C 0.174451 16 H 0.152512 17 H 0.154289 18 O -0.654452 19 O -0.664062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044441 2 C 0.026950 3 C -0.253835 4 C 0.254996 5 C -0.086643 6 C 0.066616 11 C -0.301467 14 S 1.175086 15 C 0.481252 18 O -0.654452 19 O -0.664062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9496 Y= 1.4342 Z= -1.3377 Tot= 2.7653 N-N= 3.368280225256D+02 E-N=-6.024285404153D+02 KE=-3.409591486354D+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 -0.001359338 0.006850665 -0.000638004 2 6 0.028372036 -0.005517845 -0.004294805 3 6 0.023648355 -0.036437699 -0.000738767 4 6 0.029207905 0.020834327 -0.004036970 5 6 0.037595303 0.005601674 -0.010427102 6 6 -0.003232157 -0.005936239 0.000130349 7 1 -0.000152135 0.000024929 0.000356624 8 1 0.003932078 0.001009373 -0.000466574 9 1 0.001747569 -0.001156864 0.000252977 10 1 0.000662399 0.000082082 0.000134276 11 6 -0.087672829 0.011105047 -0.005560537 12 1 -0.012583359 -0.005599244 -0.014462773 13 1 -0.012288887 0.006697782 0.014422235 14 16 0.038818834 -0.036593292 0.010647444 15 6 -0.078323368 0.001957634 0.025141530 16 1 -0.019839331 -0.004149332 -0.002151201 17 1 -0.016549962 -0.001057550 0.011860804 18 8 0.061874009 0.042440933 -0.034882393 19 8 0.006142877 -0.000156380 0.014712886 ------------------------------------------------------------------- Cartesian Forces: Max 0.087672829 RMS 0.023701396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072484920 RMS 0.018299464 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01117 0.01988 0.02008 0.02047 0.02061 Eigenvalues --- 0.02076 0.02087 0.02108 0.02127 0.02131 Eigenvalues --- 0.02149 0.02488 0.03384 0.04887 0.07587 Eigenvalues --- 0.07891 0.11265 0.13572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22469 0.23710 0.24417 0.24873 0.24990 Eigenvalues --- 0.25000 0.32398 0.32486 0.32646 0.32792 Eigenvalues --- 0.34833 0.34948 0.34951 0.35014 0.40973 Eigenvalues --- 0.41168 0.43576 0.44494 0.45273 0.45825 Eigenvalues --- 0.45842 0.46534 0.64257 0.899641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.15812255D-02 EMin= 1.11728775D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.11221406 RMS(Int)= 0.00675525 Iteration 2 RMS(Cart)= 0.01040048 RMS(Int)= 0.00162761 Iteration 3 RMS(Cart)= 0.00006175 RMS(Int)= 0.00162693 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00162693 Iteration 1 RMS(Cart)= 0.00008782 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00466 0.00000 -0.00739 -0.00738 2.62602 R2 2.64558 0.00155 0.00000 -0.00001 0.00007 2.64565 R3 2.05653 -0.00019 0.00000 -0.00034 -0.00034 2.05619 R4 2.65762 0.02831 0.00000 0.04231 0.04223 2.69985 R5 2.05948 0.00135 0.00000 0.00242 0.00242 2.06189 R6 2.65468 -0.00119 0.00000 0.00253 0.00219 2.65687 R7 2.66432 0.06450 0.00000 0.09842 0.09788 2.76221 R8 2.66239 0.03144 0.00000 0.04685 0.04685 2.70924 R9 2.64288 0.06201 0.00000 0.08675 0.08695 2.72983 R10 2.63296 -0.00370 0.00000 -0.00639 -0.00631 2.62665 R11 2.05759 0.00106 0.00000 0.00189 0.00189 2.05948 R12 2.05754 0.00048 0.00000 0.00086 0.00086 2.05840 R13 2.09677 -0.01337 0.00000 -0.02534 -0.02534 2.07143 R14 2.09418 -0.01319 0.00000 -0.02489 -0.02489 2.06930 R15 4.55424 -0.06207 0.00000 0.00000 0.00000 4.55424 R16 2.91422 0.00027 0.00000 0.00024 0.00026 2.91448 R17 2.76650 -0.01480 0.00000 -0.01132 -0.01132 2.75518 R18 2.09964 -0.00788 0.00000 -0.01498 -0.01498 2.08465 R19 2.10122 -0.00779 0.00000 -0.01485 -0.01485 2.08637 R20 3.77945 -0.07248 0.00000 0.00000 0.00000 3.77945 A1 2.08946 0.00089 0.00000 -0.00138 -0.00150 2.08796 A2 2.09728 -0.00053 0.00000 0.00041 0.00047 2.09774 A3 2.09645 -0.00036 0.00000 0.00097 0.00103 2.09748 A4 2.10882 0.00412 0.00000 0.01357 0.01328 2.12211 A5 2.08580 -0.00602 0.00000 -0.01993 -0.01979 2.06601 A6 2.08856 0.00190 0.00000 0.00637 0.00650 2.09507 A7 2.08625 -0.00323 0.00000 -0.00989 -0.00937 2.07687 A8 1.85454 0.02700 0.00000 0.04946 0.05057 1.90511 A9 2.33977 -0.02384 0.00000 -0.03972 -0.04134 2.29843 A10 2.08046 -0.00797 0.00000 -0.01561 -0.01557 2.06489 A11 2.32089 -0.03766 0.00000 -0.08182 -0.08290 2.23798 A12 1.87665 0.04595 0.00000 0.10078 0.10134 1.97799 A13 2.10867 0.00500 0.00000 0.01456 0.01443 2.12310 A14 2.08778 -0.00067 0.00000 -0.00121 -0.00114 2.08664 A15 2.08673 -0.00433 0.00000 -0.01336 -0.01330 2.07343 A16 2.09271 0.00118 0.00000 -0.00126 -0.00131 2.09140 A17 2.09483 -0.00102 0.00000 -0.00078 -0.00076 2.09407 A18 2.09565 -0.00017 0.00000 0.00204 0.00206 2.09771 A19 1.92430 0.01926 0.00000 0.07662 0.07149 1.99579 A20 1.95572 0.02084 0.00000 0.08169 0.07661 2.03233 A21 2.09736 -0.01625 0.00000 -0.03514 -0.04162 2.05574 A22 2.09081 -0.00716 0.00000 -0.01689 -0.01689 2.07392 A23 1.97342 0.01304 0.00000 0.05132 0.05209 2.02551 A24 1.96923 0.00398 0.00000 0.03199 0.03183 2.00106 A25 1.81590 0.02628 0.00000 0.09121 0.08852 1.90442 A26 2.06088 -0.00374 0.00000 -0.01771 -0.02322 2.03766 A27 1.75209 -0.02463 0.00000 -0.09943 -0.10084 1.65125 A28 1.85515 -0.01720 0.00000 -0.07142 -0.07247 1.78268 A29 1.97633 0.01899 0.00000 0.05278 0.05190 2.02823 D1 0.00346 0.00047 0.00000 0.00369 0.00393 0.00739 D2 -3.13593 0.00016 0.00000 -0.00191 -0.00193 -3.13786 D3 -3.14080 0.00048 0.00000 0.00472 0.00488 -3.13592 D4 0.00300 0.00017 0.00000 -0.00089 -0.00098 0.00202 D5 -0.00195 0.00005 0.00000 0.00133 0.00148 -0.00047 D6 3.13752 0.00005 0.00000 -0.00061 -0.00084 3.13668 D7 -3.14088 0.00003 0.00000 0.00030 0.00053 -3.14035 D8 -0.00141 0.00003 0.00000 -0.00164 -0.00179 -0.00320 D9 -0.00319 -0.00087 0.00000 -0.00666 -0.00702 -0.01021 D10 -3.07762 0.00108 0.00000 -0.00298 -0.00343 -3.08105 D11 3.13619 -0.00057 0.00000 -0.00108 -0.00109 3.13509 D12 0.06176 0.00138 0.00000 0.00260 0.00250 0.06426 D13 0.00142 0.00075 0.00000 0.00459 0.00462 0.00603 D14 3.01847 0.00799 0.00000 0.05210 0.05059 3.06906 D15 3.05323 0.00093 0.00000 0.00441 0.00484 3.05807 D16 -0.21290 0.00817 0.00000 0.05192 0.05081 -0.16209 D17 -1.06559 -0.00365 0.00000 -0.00660 -0.00639 -1.07198 D18 1.32995 0.00901 0.00000 0.05637 0.05655 1.38651 D19 -2.95004 0.00576 0.00000 0.03978 0.03998 -2.91006 D20 2.15735 -0.00302 0.00000 -0.00481 -0.00483 2.15252 D21 -1.73029 0.00964 0.00000 0.05816 0.05811 -1.67218 D22 0.27290 0.00639 0.00000 0.04157 0.04154 0.31444 D23 0.00005 -0.00026 0.00000 0.00031 0.00059 0.00064 D24 -3.13846 -0.00020 0.00000 0.00368 0.00428 -3.13419 D25 -3.04610 -0.00105 0.00000 -0.02568 -0.02766 -3.07376 D26 0.09858 -0.00099 0.00000 -0.02232 -0.02398 0.07460 D27 -1.46142 0.00673 0.00000 0.04288 0.04477 -1.41664 D28 2.43633 -0.00879 0.00000 -0.06044 -0.06216 2.37416 D29 1.56623 0.01118 0.00000 0.08168 0.08341 1.64963 D30 -0.81922 -0.00434 0.00000 -0.02164 -0.02353 -0.84275 D31 0.00021 -0.00015 0.00000 -0.00332 -0.00375 -0.00354 D32 -3.13926 -0.00015 0.00000 -0.00138 -0.00142 -3.14068 D33 3.13872 -0.00021 0.00000 -0.00666 -0.00739 3.13134 D34 -0.00074 -0.00021 0.00000 -0.00472 -0.00506 -0.00580 D35 -0.78284 0.01280 0.00000 0.09858 0.09858 -0.68426 D36 -1.02839 0.00748 0.00000 0.04268 0.04292 -0.98547 D37 -3.07323 -0.00620 0.00000 -0.00612 -0.00005 -3.07328 D38 1.05423 0.01673 0.00000 0.09018 0.08511 1.13934 Item Value Threshold Converged? Maximum Force 0.065358 0.000450 NO RMS Force 0.015337 0.000300 NO Maximum Displacement 0.420271 0.001800 NO RMS Displacement 0.117310 0.001200 NO Predicted change in Energy=-3.286545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149631 0.530849 -0.258502 2 6 0 2.002871 1.309681 -0.161416 3 6 0 0.721242 0.727421 0.082668 4 6 0 0.620984 -0.668692 0.215060 5 6 0 1.818275 -1.449710 0.105918 6 6 0 3.055541 -0.859507 -0.123936 7 1 0 4.115137 0.998722 -0.439692 8 1 0 2.099323 2.390769 -0.273032 9 1 0 1.762972 -2.534205 0.198339 10 1 0 3.950105 -1.475859 -0.203607 11 6 0 -0.546499 -1.453989 0.542257 12 1 0 -0.777234 -1.496209 1.613019 13 1 0 -0.705993 -2.360833 -0.050426 14 16 0 -2.567922 -0.207316 0.132682 15 6 0 -0.296123 1.776466 0.050558 16 1 0 -0.193027 2.574642 0.805029 17 1 0 -0.605178 2.087394 -0.962734 18 8 0 -2.001778 1.058075 0.808618 19 8 0 -2.485520 -0.326009 -1.318117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389627 0.000000 3 C 2.460103 1.428697 0.000000 4 C 2.838523 2.442397 1.405955 0.000000 5 C 2.414109 2.778449 2.438015 1.433669 0.000000 6 C 1.400018 2.411410 2.830190 2.465441 1.389964 7 H 1.088089 2.153091 3.444558 3.926585 3.401189 8 H 2.136038 1.091106 2.189145 3.432786 3.869350 9 H 3.395008 3.868130 3.425899 2.187363 1.089830 10 H 2.161169 3.398931 3.919433 3.451065 2.154342 11 C 4.271085 3.825220 2.564555 1.444564 2.404696 12 H 4.799148 4.330199 3.087383 2.143382 3.001696 13 H 4.823997 4.563215 3.404706 2.166724 2.688218 14 S 5.778263 4.824927 3.419772 3.223162 4.558835 15 C 3.676996 2.355460 1.461697 2.616666 3.857713 16 H 4.059747 2.712214 2.184014 3.395569 4.552965 17 H 4.125210 2.837052 2.168359 3.238314 4.418850 18 O 5.287128 4.128133 2.837459 3.195764 4.623372 19 O 5.797578 4.915189 3.654482 3.481154 4.670464 6 7 8 9 10 6 C 0.000000 7 H 2.162282 0.000000 8 H 3.391294 2.455417 0.000000 9 H 2.139908 4.292008 4.958900 0.000000 10 H 1.089258 2.491290 4.287310 2.462764 0.000000 11 C 3.711052 5.358252 4.737851 2.572703 4.558096 12 H 4.255886 5.862900 5.190411 3.087297 5.064413 13 H 4.050743 5.889094 5.522415 2.487515 4.741929 14 S 5.666969 6.815087 5.357035 4.916845 6.648832 15 C 4.267605 4.506045 2.494041 4.779497 5.354687 16 H 4.817629 4.753222 2.539861 5.504027 5.881279 17 H 4.773748 4.872386 2.807499 5.321221 5.832979 18 O 5.488465 6.243272 4.445792 5.239299 6.547544 19 O 5.693334 6.789345 5.430826 5.022495 6.631860 11 12 13 14 15 11 C 0.000000 12 H 1.096154 0.000000 13 H 1.095024 1.876087 0.000000 14 S 2.410000 2.656917 2.852708 0.000000 15 C 3.277240 3.658300 4.158778 3.017152 0.000000 16 H 4.052636 4.191178 5.035260 3.719068 1.103150 17 H 3.848355 4.416595 4.541936 3.212163 1.104061 18 O 2.915348 2.944645 3.755788 1.542278 2.000000 19 O 2.914299 3.588757 2.985677 1.457977 3.329735 16 17 18 19 16 H 0.000000 17 H 1.879432 0.000000 18 O 2.360417 2.479451 0.000000 19 O 4.263455 3.080015 2.583156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189915 0.569552 0.231208 2 6 0 -2.027346 1.325329 0.140112 3 6 0 -0.754319 0.716243 -0.082575 4 6 0 -0.679306 -0.682822 -0.199627 5 6 0 -1.892578 -1.439696 -0.097065 6 6 0 -3.120933 -0.823663 0.111850 7 1 0 -4.148349 1.057600 0.395984 8 1 0 -2.104353 2.409156 0.239620 9 1 0 -1.857005 -2.525946 -0.177843 10 1 0 -4.028045 -1.421987 0.186937 11 6 0 0.476695 -1.493581 -0.504743 12 1 0 0.719285 -1.551260 -1.572159 13 1 0 0.611702 -2.397125 0.098961 14 16 0 2.516663 -0.281513 -0.083405 15 6 0 0.282539 1.745973 -0.048786 16 1 0 0.203753 2.538126 -0.812478 17 1 0 0.585441 2.061409 0.964970 18 8 0 1.982980 0.987388 -0.778888 19 8 0 2.414764 -0.383608 1.367418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1324548 0.6338829 0.5396797 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 334.1341040212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.025362 0.004525 -0.002161 Ang= -2.96 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) = 0.559661331200E-01 A.U. after 19 cycles NFock= 18 Conv=0.54D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004099018 0.008333158 -0.000202521 2 6 0.003357284 -0.005439775 0.000764954 3 6 0.010665614 -0.002116739 -0.003554533 4 6 0.007018837 -0.004649657 0.002530377 5 6 0.006027076 0.008879676 -0.003917468 6 6 -0.006931847 -0.007700830 0.000855554 7 1 -0.000061099 0.000013597 0.000163467 8 1 -0.000672483 -0.000487507 0.000177521 9 1 -0.002243410 0.000824742 0.000740361 10 1 0.000243582 -0.000034620 0.000155583 11 6 -0.056745612 0.029584694 -0.000857507 12 1 0.002222550 -0.005434046 -0.009200390 13 1 -0.001448262 0.008388382 0.008049878 14 16 0.059052993 -0.035555010 -0.000901786 15 6 -0.051151717 -0.022766589 0.025120454 16 1 -0.010209097 -0.007134961 -0.001554713 17 1 -0.009993672 -0.004378514 0.009157435 18 8 0.061898978 0.034654736 -0.032038448 19 8 -0.006930696 0.005019262 0.004511782 ------------------------------------------------------------------- Cartesian Forces: Max 0.061898978 RMS 0.018715338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082053280 RMS 0.012137134 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.31D-02 DEPred=-3.29D-02 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1142D+00 Trust test= 7.03D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01021 0.01983 0.02006 0.02027 0.02061 Eigenvalues --- 0.02074 0.02085 0.02109 0.02126 0.02131 Eigenvalues --- 0.02149 0.02414 0.03461 0.04433 0.06930 Eigenvalues --- 0.07411 0.11889 0.13830 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16708 0.22000 Eigenvalues --- 0.22346 0.22687 0.24454 0.24848 0.24995 Eigenvalues --- 0.28858 0.31910 0.32433 0.32552 0.32733 Eigenvalues --- 0.34837 0.34951 0.34952 0.35014 0.41124 Eigenvalues --- 0.41556 0.43656 0.45103 0.45271 0.45827 Eigenvalues --- 0.45951 0.55043 0.64289 0.897811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91986586D-02 EMin= 1.02089146D-02 Quartic linear search produced a step of 0.04031. Iteration 1 RMS(Cart)= 0.19122068 RMS(Int)= 0.02684216 Iteration 2 RMS(Cart)= 0.04629128 RMS(Int)= 0.00503956 Iteration 3 RMS(Cart)= 0.00399286 RMS(Int)= 0.00411958 Iteration 4 RMS(Cart)= 0.00002765 RMS(Int)= 0.00411955 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00411955 Iteration 1 RMS(Cart)= 0.00094047 RMS(Int)= 0.00011795 Iteration 2 RMS(Cart)= 0.00003148 RMS(Int)= 0.00011983 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00011996 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62602 -0.00607 -0.00030 -0.01707 -0.01691 2.60911 R2 2.64565 0.00517 0.00000 0.01338 0.01491 2.66056 R3 2.05619 -0.00008 -0.00001 -0.00045 -0.00047 2.05572 R4 2.69985 -0.00349 0.00170 0.02243 0.02309 2.72294 R5 2.06189 -0.00056 0.00010 0.00024 0.00034 2.06223 R6 2.65687 -0.00356 0.00009 -0.01152 -0.01527 2.64160 R7 2.76221 0.00513 0.00395 0.07748 0.07624 2.83845 R8 2.70924 -0.00528 0.00189 0.02228 0.02375 2.73299 R9 2.72983 0.00596 0.00350 0.07950 0.08521 2.81504 R10 2.62665 -0.00632 -0.00025 -0.01638 -0.01558 2.61107 R11 2.05948 -0.00064 0.00008 -0.00037 -0.00029 2.05919 R12 2.05840 0.00021 0.00003 0.00119 0.00123 2.05963 R13 2.07143 -0.00925 -0.00102 -0.04502 -0.04604 2.02539 R14 2.06930 -0.01109 -0.00100 -0.04990 -0.05090 2.01840 R15 4.55424 -0.05900 0.00000 0.00000 0.00000 4.55424 R16 2.91448 0.00186 0.00001 0.00323 0.00182 2.91630 R17 2.75518 -0.00529 -0.00046 -0.01453 -0.01499 2.74019 R18 2.08465 -0.00718 -0.00060 -0.03165 -0.03225 2.05240 R19 2.08637 -0.00684 -0.00060 -0.03062 -0.03121 2.05516 R20 3.77945 -0.08205 0.00000 0.00000 0.00000 3.77945 A1 2.08796 -0.00123 -0.00006 -0.00378 -0.00396 2.08401 A2 2.09774 0.00058 0.00002 0.00149 0.00156 2.09930 A3 2.09748 0.00065 0.00004 0.00228 0.00236 2.09984 A4 2.12211 -0.00105 0.00054 -0.00026 -0.00253 2.11957 A5 2.06601 0.00119 -0.00080 -0.00497 -0.00451 2.06150 A6 2.09507 -0.00013 0.00026 0.00531 0.00684 2.10191 A7 2.07687 0.00269 -0.00038 0.01004 0.01286 2.08974 A8 1.90511 0.00629 0.00204 0.08231 0.09525 2.00036 A9 2.29843 -0.00895 -0.00167 -0.09185 -0.10766 2.19076 A10 2.06489 -0.00125 -0.00063 -0.01789 -0.01901 2.04588 A11 2.23798 -0.00709 -0.00334 -0.09844 -0.10739 2.13059 A12 1.97799 0.00822 0.00408 0.11500 0.12512 2.10311 A13 2.12310 0.00113 0.00058 0.01107 0.01003 2.13313 A14 2.08664 -0.00301 -0.00005 -0.01470 -0.01410 2.07254 A15 2.07343 0.00189 -0.00054 0.00379 0.00390 2.07733 A16 2.09140 -0.00026 -0.00005 0.00114 0.00152 2.09293 A17 2.09407 0.00005 -0.00003 -0.00192 -0.00227 2.09179 A18 2.09771 0.00022 0.00008 0.00087 0.00063 2.09833 A19 1.99579 0.00225 0.00288 0.04889 0.05037 2.04615 A20 2.03233 0.00353 0.00309 0.05934 0.06104 2.09337 A21 2.05574 -0.00546 -0.00168 -0.07063 -0.07398 1.98175 A22 2.07392 -0.00315 -0.00068 -0.02348 -0.02416 2.04975 A23 2.02551 0.00041 0.00210 0.06812 0.06850 2.09401 A24 2.00106 0.01003 0.00128 0.08000 0.07390 2.07497 A25 1.90442 0.00527 0.00357 0.02171 0.00821 1.91263 A26 2.03766 -0.00139 -0.00094 -0.00704 -0.02282 2.01484 A27 1.65125 -0.00229 -0.00406 -0.07309 -0.07199 1.57926 A28 1.78268 -0.01722 -0.00292 -0.16371 -0.15560 1.62707 A29 2.02823 -0.01355 0.00209 -0.03069 -0.03348 1.99476 D1 0.00739 -0.00031 0.00016 -0.00488 -0.00435 0.00303 D2 -3.13786 0.00120 -0.00008 0.02097 0.02104 -3.11683 D3 -3.13592 -0.00076 0.00020 -0.01266 -0.01216 3.13510 D4 0.00202 0.00075 -0.00004 0.01320 0.01323 0.01525 D5 -0.00047 -0.00121 0.00006 -0.02217 -0.02187 -0.02234 D6 3.13668 0.00002 -0.00003 -0.00001 -0.00007 3.13661 D7 -3.14035 -0.00076 0.00002 -0.01440 -0.01406 3.12878 D8 -0.00320 0.00048 -0.00007 0.00776 0.00775 0.00454 D9 -0.01021 0.00248 -0.00028 0.04607 0.04553 0.03532 D10 -3.08105 0.00256 -0.00014 0.04385 0.04401 -3.03704 D11 3.13509 0.00095 -0.00004 0.01981 0.01958 -3.12851 D12 0.06426 0.00103 0.00010 0.01759 0.01806 0.08232 D13 0.00603 -0.00307 0.00019 -0.05857 -0.05757 -0.05153 D14 3.06906 -0.00474 0.00204 -0.07554 -0.06979 2.99927 D15 3.05807 -0.00226 0.00020 -0.04585 -0.04537 3.01270 D16 -0.16209 -0.00393 0.00205 -0.06282 -0.05759 -0.21968 D17 -1.07198 -0.00902 -0.00026 -0.17288 -0.17674 -1.24872 D18 1.38651 0.00253 0.00228 0.01244 0.02138 1.40788 D19 -2.91006 -0.00961 0.00161 -0.13056 -0.12677 -3.03683 D20 2.15252 -0.00971 -0.00019 -0.18274 -0.18577 1.96675 D21 -1.67218 0.00184 0.00234 0.00259 0.01235 -1.65983 D22 0.31444 -0.01030 0.00167 -0.14041 -0.13580 0.17864 D23 0.00064 0.00165 0.00002 0.03306 0.03259 0.03324 D24 -3.13419 0.00004 0.00017 0.00464 0.00462 -3.12956 D25 -3.07376 0.00369 -0.00112 0.05612 0.05468 -3.01907 D26 0.07460 0.00208 -0.00097 0.02770 0.02671 0.10131 D27 -1.41664 -0.00210 0.00180 -0.01906 -0.01724 -1.43388 D28 2.37416 -0.00045 -0.00251 -0.04503 -0.04834 2.32582 D29 1.64963 -0.00402 0.00336 -0.03979 -0.03563 1.61400 D30 -0.84275 -0.00237 -0.00095 -0.06577 -0.06673 -0.90948 D31 -0.00354 0.00053 -0.00015 0.00799 0.00764 0.00410 D32 -3.14068 -0.00071 -0.00006 -0.01421 -0.01424 3.12827 D33 3.13134 0.00212 -0.00030 0.03613 0.03562 -3.11623 D34 -0.00580 0.00088 -0.00020 0.01393 0.01374 0.00793 D35 -0.68426 -0.01935 0.00397 -0.27524 -0.27127 -0.95553 D36 -0.98547 -0.00951 0.00173 -0.18476 -0.17744 -1.16290 D37 -3.07328 -0.01047 0.00000 -0.23332 -0.22301 2.98689 D38 1.13934 -0.00476 0.00343 -0.17057 -0.16859 0.97075 Item Value Threshold Converged? Maximum Force 0.019355 0.000450 NO RMS Force 0.005521 0.000300 NO Maximum Displacement 0.745642 0.001800 NO RMS Displacement 0.219408 0.001200 NO Predicted change in Energy=-2.036456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228393 0.523860 -0.310770 2 6 0 2.098082 1.302029 -0.158702 3 6 0 0.812971 0.714060 0.122413 4 6 0 0.704951 -0.669787 0.287804 5 6 0 1.905256 -1.454234 0.099350 6 6 0 3.125384 -0.875301 -0.192675 7 1 0 4.188154 0.987281 -0.528717 8 1 0 2.197548 2.382223 -0.277823 9 1 0 1.846884 -2.536599 0.211033 10 1 0 4.012136 -1.496883 -0.315987 11 6 0 -0.554524 -1.314892 0.753239 12 1 0 -0.738780 -1.326104 1.809012 13 1 0 -0.932306 -2.175008 0.245012 14 16 0 -2.505737 -0.329818 -0.261895 15 6 0 -0.333429 1.684563 0.118010 16 1 0 -0.437038 2.405729 0.923466 17 1 0 -0.765939 1.982456 -0.834327 18 8 0 -2.001203 0.754824 0.713085 19 8 0 -2.733997 0.063291 -1.638845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380680 0.000000 3 C 2.461319 1.440918 0.000000 4 C 2.854969 2.455248 1.397875 0.000000 5 C 2.414901 2.775025 2.427987 1.446239 0.000000 6 C 1.407910 2.407753 2.823580 2.476205 1.381721 7 H 1.087842 2.145782 3.448258 3.942751 3.401042 8 H 2.125380 1.091284 2.204543 3.444204 3.866018 9 H 3.398126 3.864567 3.412274 2.189725 1.089676 10 H 2.167413 3.394444 3.913453 3.462098 2.147851 11 C 4.338616 3.836174 2.526782 1.489653 2.549021 12 H 4.863569 4.338982 3.068357 2.197540 3.151236 13 H 4.990411 4.629905 3.377534 2.224440 2.931295 14 S 5.797534 4.885562 3.500171 3.275097 4.566363 15 C 3.770632 2.476923 1.502042 2.578764 3.855400 16 H 4.301181 2.969187 2.250767 3.341707 4.589643 17 H 4.284426 3.020276 2.239897 3.233742 4.451727 18 O 5.333883 4.226533 2.875784 3.087661 4.529573 19 O 6.125848 5.203295 4.013292 4.009457 5.181398 6 7 8 9 10 6 C 0.000000 7 H 2.170626 0.000000 8 H 3.388155 2.443629 0.000000 9 H 2.134819 4.294940 4.955478 0.000000 10 H 1.089907 2.499461 4.282714 2.459080 0.000000 11 C 3.824881 5.425533 4.722886 2.748330 4.693692 12 H 4.375127 5.923800 5.169970 3.271772 5.207301 13 H 4.283182 6.067770 5.553170 2.802820 5.022158 14 S 5.657903 6.827453 5.429209 4.902943 6.621754 15 C 4.314258 4.620517 2.655044 4.751908 5.403136 16 H 4.970088 5.051062 2.895633 5.490945 6.046632 17 H 4.870409 5.062293 3.041672 5.323672 5.933336 18 O 5.455236 6.316982 4.610840 5.088546 6.503031 19 O 6.107758 7.071232 5.616935 5.582648 7.049426 11 12 13 14 15 11 C 0.000000 12 H 1.071789 0.000000 13 H 1.068089 1.790024 0.000000 14 S 2.410000 2.898858 2.477371 0.000000 15 C 3.073944 3.476768 3.907822 2.986801 0.000000 16 H 3.726366 3.847313 4.657118 3.628749 1.086083 17 H 3.665728 4.234920 4.298506 2.949777 1.087543 18 O 2.525513 2.669275 3.153657 1.543240 2.000000 19 O 3.517323 4.218890 3.435840 1.450044 3.387888 16 17 18 19 16 H 0.000000 17 H 1.837708 0.000000 18 O 2.283936 2.329687 0.000000 19 O 4.162749 2.864209 2.558668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232537 0.610555 0.346116 2 6 0 -2.095789 1.344774 0.072247 3 6 0 -0.837663 0.703471 -0.214272 4 6 0 -0.765110 -0.691793 -0.259310 5 6 0 -1.970116 -1.427348 0.054578 6 6 0 -3.162998 -0.795632 0.349742 7 1 0 -4.171278 1.114415 0.565870 8 1 0 -2.168034 2.433355 0.098180 9 1 0 -1.938592 -2.516444 0.038152 10 1 0 -4.054823 -1.382329 0.569586 11 6 0 0.457356 -1.405767 -0.722867 12 1 0 0.589974 -1.515257 -1.780769 13 1 0 0.842279 -2.226085 -0.157423 14 16 0 2.474526 -0.381401 0.107673 15 6 0 0.326529 1.642737 -0.350529 16 1 0 0.405191 2.286711 -1.221555 17 1 0 0.810475 2.013692 0.549992 18 8 0 1.944836 0.624013 -0.936433 19 8 0 2.776959 0.127033 1.431553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575475 0.5928107 0.5281081 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 332.0252970985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998010 0.062147 -0.010440 0.002108 Ang= 7.23 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) = 0.759109923440E-01 A.U. after 20 cycles NFock= 19 Conv=0.73D-08 -V/T= 1.0022 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 -0.001673285 0.001123259 -0.000234196 2 6 -0.016782572 -0.002432293 -0.000505809 3 6 -0.004749742 0.024917836 -0.007303106 4 6 -0.012181469 -0.018273190 0.014550153 5 6 -0.016170714 0.005035443 0.002831794 6 6 -0.003289225 -0.002330661 0.001419154 7 1 0.000475126 -0.000570199 0.000535072 8 1 -0.003795639 -0.000871149 0.001448152 9 1 -0.003078582 0.000781135 0.000368729 10 1 0.000022769 0.000334552 -0.000451958 11 6 -0.001921542 0.012584013 -0.050600316 12 1 -0.004100025 0.008621872 -0.002267546 13 1 0.011302154 -0.009780617 0.002340865 14 16 0.029870588 -0.011950195 0.032012098 15 6 -0.033092827 -0.046895545 0.022906459 16 1 -0.000197827 -0.004358566 0.002409970 17 1 0.001194634 -0.002508898 -0.000370732 18 8 0.045561142 0.051805102 -0.022720101 19 8 0.012607036 -0.005231899 0.003631320 ------------------------------------------------------------------- Cartesian Forces: Max 0.051805102 RMS 0.016992764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074775944 RMS 0.015679680 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.99D-02 DEPred=-2.04D-02 R=-9.79D-01 Trust test=-9.79D-01 RLast= 6.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72992. Iteration 1 RMS(Cart)= 0.13801535 RMS(Int)= 0.01574410 Iteration 2 RMS(Cart)= 0.02997875 RMS(Int)= 0.00092226 Iteration 3 RMS(Cart)= 0.00058836 RMS(Int)= 0.00080154 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00080154 Iteration 1 RMS(Cart)= 0.00016454 RMS(Int)= 0.00002044 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60911 -0.00120 0.01234 0.00000 0.01224 2.62135 R2 2.66056 -0.00005 -0.01089 0.00000 -0.01120 2.64937 R3 2.05572 0.00007 0.00034 0.00000 0.00034 2.05606 R4 2.72294 -0.02062 -0.01686 0.00000 -0.01665 2.70629 R5 2.06223 -0.00137 -0.00025 0.00000 -0.00025 2.06198 R6 2.64160 0.01318 0.01115 0.00000 0.01193 2.65353 R7 2.83845 -0.02845 -0.05565 0.00000 -0.05466 2.78379 R8 2.73299 -0.02132 -0.01734 0.00000 -0.01725 2.71575 R9 2.81504 -0.03658 -0.06219 0.00000 -0.06258 2.75246 R10 2.61107 -0.00397 0.01137 0.00000 0.01116 2.62223 R11 2.05919 -0.00057 0.00021 0.00000 0.00021 2.05940 R12 2.05963 -0.00012 -0.00090 0.00000 -0.00090 2.05873 R13 2.02539 -0.00162 0.03361 0.00000 0.03361 2.05899 R14 2.01840 0.00276 0.03715 0.00000 0.03715 2.05555 R15 4.55424 -0.03026 0.00000 0.00000 0.00000 4.55424 R16 2.91630 -0.01696 -0.00133 0.00000 -0.00130 2.91500 R17 2.74019 -0.00685 0.01094 0.00000 0.01094 2.75113 R18 2.05240 -0.00109 0.02354 0.00000 0.02354 2.07594 R19 2.05516 -0.00084 0.02278 0.00000 0.02278 2.07794 R20 3.77945 -0.07478 0.00000 0.00000 0.00000 3.77945 A1 2.08401 -0.00111 0.00289 0.00000 0.00290 2.08691 A2 2.09930 0.00129 -0.00114 0.00000 -0.00114 2.09816 A3 2.09984 -0.00017 -0.00172 0.00000 -0.00173 2.09811 A4 2.11957 0.00085 0.00185 0.00000 0.00241 2.12198 A5 2.06150 0.00368 0.00329 0.00000 0.00304 2.06454 A6 2.10191 -0.00443 -0.00499 0.00000 -0.00525 2.09666 A7 2.08974 -0.00041 -0.00939 0.00000 -0.01001 2.07972 A8 2.00036 -0.01822 -0.06952 0.00000 -0.07165 1.92871 A9 2.19076 0.01859 0.07859 0.00000 0.08134 2.27211 A10 2.04588 0.00037 0.01388 0.00000 0.01395 2.05983 A11 2.13059 0.02572 0.07839 0.00000 0.07956 2.21015 A12 2.10311 -0.02532 -0.09133 0.00000 -0.09256 2.01055 A13 2.13313 0.00164 -0.00732 0.00000 -0.00698 2.12615 A14 2.07254 -0.00412 0.01029 0.00000 0.01016 2.08269 A15 2.07733 0.00257 -0.00285 0.00000 -0.00299 2.07434 A16 2.09293 -0.00096 -0.00111 0.00000 -0.00120 2.09173 A17 2.09179 0.00015 0.00166 0.00000 0.00172 2.09352 A18 2.09833 0.00086 -0.00046 0.00000 -0.00039 2.09794 A19 2.04615 0.00284 -0.03676 0.00000 -0.03654 2.00962 A20 2.09337 -0.01057 -0.04455 0.00000 -0.04433 2.04904 A21 1.98175 0.00403 0.05400 0.00000 0.05428 2.03604 A22 2.04975 0.00129 0.01764 0.00000 0.01764 2.06739 A23 2.09401 0.01322 -0.05000 0.00000 -0.04970 2.04430 A24 2.07497 -0.01779 -0.05394 0.00000 -0.05267 2.02230 A25 1.91263 0.01259 -0.00599 0.00000 -0.00256 1.91006 A26 2.01484 0.00372 0.01666 0.00000 0.01955 2.03439 A27 1.57926 -0.02596 0.05254 0.00000 0.05139 1.63065 A28 1.62707 0.01552 0.11358 0.00000 0.11176 1.73883 A29 1.99476 -0.00867 0.02443 0.00000 0.02588 2.02063 D1 0.00303 0.00133 0.00318 0.00000 0.00313 0.00616 D2 -3.11683 -0.00391 -0.01535 0.00000 -0.01540 -3.13223 D3 3.13510 0.00298 0.00888 0.00000 0.00884 -3.13924 D4 0.01525 -0.00226 -0.00965 0.00000 -0.00968 0.00556 D5 -0.02234 0.00334 0.01596 0.00000 0.01595 -0.00639 D6 3.13661 -0.00031 0.00005 0.00000 0.00004 3.13665 D7 3.12878 0.00168 0.01026 0.00000 0.01022 3.13900 D8 0.00454 -0.00197 -0.00565 0.00000 -0.00568 -0.00114 D9 0.03532 -0.00781 -0.03323 0.00000 -0.03326 0.00205 D10 -3.03704 -0.00801 -0.03212 0.00000 -0.03222 -3.06926 D11 -3.12851 -0.00234 -0.01429 0.00000 -0.01430 3.14038 D12 0.08232 -0.00254 -0.01318 0.00000 -0.01325 0.06907 D13 -0.05153 0.00880 0.04202 0.00000 0.04194 -0.00959 D14 2.99927 0.01713 0.05094 0.00000 0.05041 3.04968 D15 3.01270 0.00734 0.03311 0.00000 0.03310 3.04580 D16 -0.21968 0.01567 0.04204 0.00000 0.04157 -0.17811 D17 -1.24872 0.01158 0.12900 0.00000 0.12999 -1.11873 D18 1.40788 0.01057 -0.01560 0.00000 -0.01698 1.39090 D19 -3.03683 0.02922 0.09253 0.00000 0.09245 -2.94438 D20 1.96675 0.01237 0.13560 0.00000 0.13646 2.10322 D21 -1.65983 0.01135 -0.00901 0.00000 -0.01051 -1.67034 D22 0.17864 0.03001 0.09913 0.00000 0.09893 0.27757 D23 0.03324 -0.00429 -0.02379 0.00000 -0.02372 0.00952 D24 -3.12956 0.00062 -0.00337 0.00000 -0.00332 -3.13288 D25 -3.01907 -0.01526 -0.03991 0.00000 -0.04001 -3.05909 D26 0.10131 -0.01035 -0.01950 0.00000 -0.01961 0.08170 D27 -1.43388 0.00272 0.01258 0.00000 0.01252 -1.42136 D28 2.32582 0.00750 0.03528 0.00000 0.03537 2.36119 D29 1.61400 0.01274 0.02601 0.00000 0.02592 1.63992 D30 -0.90948 0.01752 0.04871 0.00000 0.04877 -0.86071 D31 0.00410 -0.00201 -0.00558 0.00000 -0.00557 -0.00147 D32 3.12827 0.00165 0.01040 0.00000 0.01040 3.13866 D33 -3.11623 -0.00686 -0.02600 0.00000 -0.02603 3.14093 D34 0.00793 -0.00320 -0.01003 0.00000 -0.01006 -0.00212 D35 -0.95553 0.03001 0.19800 0.00000 0.19800 -0.75753 D36 -1.16290 0.03357 0.12951 0.00000 0.12855 -1.03436 D37 2.98689 0.02730 0.16278 0.00000 0.16107 -3.13522 D38 0.97075 0.02474 0.12305 0.00000 0.12331 1.09406 Item Value Threshold Converged? Maximum Force 0.036614 0.000450 NO RMS Force 0.013232 0.000300 NO Maximum Displacement 0.547028 0.001800 NO RMS Displacement 0.159179 0.001200 NO Predicted change in Energy=-6.620525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171547 0.528681 -0.274284 2 6 0 2.028346 1.306195 -0.161271 3 6 0 0.746261 0.721888 0.095194 4 6 0 0.645561 -0.671394 0.237919 5 6 0 1.845020 -1.451959 0.106358 6 6 0 3.076944 -0.863914 -0.142786 7 1 0 4.134852 0.996219 -0.467269 8 1 0 2.124613 2.387019 -0.276029 9 1 0 1.790048 -2.535878 0.205032 10 1 0 3.970108 -1.480854 -0.235020 11 6 0 -0.546655 -1.423567 0.604465 12 1 0 -0.762131 -1.458262 1.671955 13 1 0 -0.767045 -2.322276 0.032669 14 16 0 -2.563487 -0.237106 0.027579 15 6 0 -0.305320 1.753197 0.069627 16 1 0 -0.257672 2.536392 0.838474 17 1 0 -0.648803 2.063545 -0.927781 18 8 0 -2.007708 0.985826 0.785880 19 8 0 -2.557672 -0.212061 -1.428028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387159 0.000000 3 C 2.460865 1.432107 0.000000 4 C 2.843086 2.445875 1.404188 0.000000 5 C 2.414021 2.777165 2.435776 1.437112 0.000000 6 C 1.401984 2.410243 2.829042 2.468527 1.387626 7 H 1.088022 2.151067 3.445892 3.931079 3.400875 8 H 2.132954 1.091154 2.193245 3.435932 3.868093 9 H 3.395556 3.866844 3.422658 2.187974 1.089788 10 H 2.162746 3.397576 3.918456 3.454202 2.152527 11 C 4.290513 3.829958 2.556162 1.456537 2.443159 12 H 4.817636 4.334709 3.084554 2.158059 3.041114 13 H 4.871825 4.584497 3.400137 2.182428 2.754226 14 S 5.793805 4.847925 3.446546 3.245125 4.573512 15 C 3.702205 2.387283 1.473118 2.609816 3.859836 16 H 4.126582 2.781861 2.202901 3.386205 4.567740 17 H 4.168686 2.885870 2.189230 3.242550 4.432535 18 O 5.306375 4.158060 2.851501 3.175921 4.609562 19 O 5.890991 4.994130 3.756120 3.639652 4.824457 6 7 8 9 10 6 C 0.000000 7 H 2.164383 0.000000 8 H 3.390170 2.451929 0.000000 9 H 2.138350 4.292529 4.957647 0.000000 10 H 1.089433 2.493386 4.285787 2.461581 0.000000 11 C 3.741933 5.377777 4.736192 2.618580 4.594471 12 H 4.287777 5.880578 5.187882 3.134763 5.102073 13 H 4.115076 5.940618 5.534838 2.571781 4.818741 14 S 5.677709 6.828889 5.381124 4.926369 6.656105 15 C 4.281833 4.536122 2.534914 4.775465 5.369468 16 H 4.862572 4.834394 2.634333 5.506571 5.929989 17 H 4.802856 4.922867 2.867273 5.327847 5.863192 18 O 5.489776 6.269094 4.490777 5.211788 6.546834 19 O 5.815983 6.868251 5.477784 5.193234 6.756109 11 12 13 14 15 11 C 0.000000 12 H 1.089573 0.000000 13 H 1.087749 1.853052 0.000000 14 S 2.410000 2.727651 2.752301 0.000000 15 C 3.230499 3.617955 4.101710 3.010381 0.000000 16 H 3.977380 4.111743 4.951306 3.696841 1.098540 17 H 3.810271 4.378880 4.491310 3.141930 1.099600 18 O 2.823609 2.882735 3.612494 1.542554 2.000000 19 O 3.105312 3.793004 3.129375 1.455834 3.343396 16 17 18 19 16 H 0.000000 17 H 1.869820 0.000000 18 O 2.338728 2.438182 0.000000 19 O 4.240404 3.012044 2.576583 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204308 0.579807 0.267857 2 6 0 -2.046155 1.330011 0.126126 3 6 0 -0.777691 0.712183 -0.119265 4 6 0 -0.706190 -0.686483 -0.221077 5 6 0 -1.920545 -1.438032 -0.060436 6 6 0 -3.138825 -0.817715 0.177277 7 1 0 -4.156797 1.072521 0.451676 8 1 0 -2.119746 2.415504 0.209235 9 1 0 -1.888215 -2.525295 -0.127171 10 1 0 -4.043841 -1.413196 0.292227 11 6 0 0.468392 -1.473478 -0.571070 12 1 0 0.677151 -1.544139 -1.638121 13 1 0 0.673621 -2.359219 0.026041 14 16 0 2.512164 -0.312123 -0.039702 15 6 0 0.294805 1.721996 -0.129554 16 1 0 0.258825 2.482927 -0.921060 17 1 0 0.650104 2.054587 0.856481 18 8 0 1.977182 0.899001 -0.831186 19 8 0 2.514990 -0.243932 1.414532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1368483 0.6199235 0.5355251 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 333.2773439034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.015842 -0.002960 0.000614 Ang= 1.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 -0.046296 0.007503 -0.001510 Ang= -5.38 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) = 0.521728614676E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0015 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 -0.003425197 0.006306913 -0.000131839 2 6 -0.002623423 -0.004469560 0.000438632 3 6 0.006417047 0.005669840 -0.004798636 4 6 0.002105044 -0.008516064 0.005210010 5 6 -0.001014284 0.007801814 -0.002136211 6 6 -0.005808673 -0.006135574 0.001026717 7 1 0.000105753 -0.000121630 0.000251560 8 1 -0.001632842 -0.000604722 0.000502911 9 1 -0.002566277 0.000813952 0.000635386 10 1 0.000196975 0.000043816 -0.000028065 11 6 -0.048006826 0.028696010 -0.017883953 12 1 0.000212738 -0.001681047 -0.007473481 13 1 0.003279604 0.003943754 0.006604041 14 16 0.052916630 -0.029471611 0.010479986 15 6 -0.047522244 -0.029893801 0.025165470 16 1 -0.007048420 -0.006685741 -0.000880438 17 1 -0.006662269 -0.004446947 0.006807730 18 8 0.060156358 0.038472830 -0.029580715 19 8 0.000920309 0.000277766 0.005790898 ------------------------------------------------------------------- Cartesian Forces: Max 0.060156358 RMS 0.017663303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080332414 RMS 0.011165008 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01127 0.01990 0.02007 0.02039 0.02063 Eigenvalues --- 0.02076 0.02085 0.02116 0.02126 0.02131 Eigenvalues --- 0.02150 0.03044 0.03850 0.06177 0.07153 Eigenvalues --- 0.11073 0.11582 0.15662 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16464 0.20664 0.22000 Eigenvalues --- 0.22528 0.24367 0.24592 0.24981 0.26868 Eigenvalues --- 0.31213 0.32429 0.32534 0.32550 0.34831 Eigenvalues --- 0.34853 0.34951 0.35012 0.35084 0.41115 Eigenvalues --- 0.41725 0.43668 0.44992 0.45320 0.45839 Eigenvalues --- 0.45991 0.54152 0.64782 0.897521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.38736795D-03 EMin= 1.12664172D-02 Quartic linear search produced a step of -0.00659. Iteration 1 RMS(Cart)= 0.04173333 RMS(Int)= 0.00217780 Iteration 2 RMS(Cart)= 0.00287964 RMS(Int)= 0.00121105 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00121103 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121103 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62135 -0.00457 0.00003 -0.01492 -0.01491 2.60644 R2 2.64937 0.00412 -0.00002 0.01255 0.01251 2.66188 R3 2.05606 0.00000 0.00000 -0.00012 -0.00012 2.05595 R4 2.70629 -0.00890 -0.00004 -0.01670 -0.01675 2.68954 R5 2.06198 -0.00080 0.00000 -0.00252 -0.00252 2.05946 R6 2.65353 -0.00074 0.00002 -0.00237 -0.00233 2.65120 R7 2.78379 -0.00610 -0.00014 0.00569 0.00555 2.78934 R8 2.71575 -0.01055 -0.00004 -0.02252 -0.02254 2.69321 R9 2.75246 -0.00545 -0.00015 0.00209 0.00194 2.75439 R10 2.62223 -0.00530 0.00003 -0.01733 -0.01730 2.60494 R11 2.05940 -0.00062 0.00000 -0.00219 -0.00219 2.05721 R12 2.05873 0.00014 0.00000 0.00070 0.00069 2.05942 R13 2.05899 -0.00731 0.00008 -0.03440 -0.03432 2.02467 R14 2.05555 -0.00739 0.00009 -0.03663 -0.03654 2.01901 R15 4.55424 -0.05717 0.00000 0.00000 0.00000 4.55424 R16 2.91500 -0.00260 0.00000 -0.00276 -0.00277 2.91224 R17 2.75113 -0.00578 0.00003 -0.00988 -0.00985 2.74127 R18 2.07594 -0.00569 0.00006 -0.02642 -0.02636 2.04958 R19 2.07794 -0.00535 0.00006 -0.02508 -0.02502 2.05292 R20 3.77945 -0.08033 0.00000 0.00000 0.00000 3.77945 A1 2.08691 -0.00129 0.00001 -0.00532 -0.00535 2.08156 A2 2.09816 0.00081 0.00000 0.00347 0.00349 2.10165 A3 2.09811 0.00048 0.00000 0.00184 0.00186 2.09997 A4 2.12198 -0.00123 0.00000 -0.00029 -0.00032 2.12166 A5 2.06454 0.00228 0.00001 0.01032 0.01035 2.07488 A6 2.09666 -0.00105 -0.00001 -0.01004 -0.01003 2.08663 A7 2.07972 0.00271 -0.00002 0.00675 0.00672 2.08645 A8 1.92871 0.00124 -0.00016 0.00248 0.00230 1.93101 A9 2.27211 -0.00396 0.00017 -0.00868 -0.00849 2.26361 A10 2.05983 -0.00050 0.00003 -0.00673 -0.00683 2.05299 A11 2.21015 0.00129 0.00018 -0.00143 -0.00142 2.20873 A12 2.01055 -0.00066 -0.00021 0.01046 0.01005 2.02061 A13 2.12615 0.00078 -0.00002 0.00777 0.00777 2.13392 A14 2.08269 -0.00315 0.00003 -0.02472 -0.02472 2.05797 A15 2.07434 0.00237 -0.00001 0.01695 0.01692 2.09126 A16 2.09173 -0.00048 0.00000 -0.00240 -0.00242 2.08930 A17 2.09352 0.00009 0.00000 0.00005 0.00005 2.09357 A18 2.09794 0.00039 0.00000 0.00234 0.00234 2.10028 A19 2.00962 0.00233 -0.00009 0.00831 0.00755 2.01717 A20 2.04904 -0.00122 -0.00011 -0.00904 -0.00982 2.03922 A21 2.03604 -0.00253 0.00013 -0.04688 -0.04762 1.98842 A22 2.06739 -0.00202 0.00004 -0.01374 -0.01369 2.05369 A23 2.04430 0.00532 -0.00012 0.04118 0.03892 2.08323 A24 2.02230 0.00053 -0.00014 0.03924 0.03726 2.05956 A25 1.91006 0.00628 -0.00004 0.06219 0.06256 1.97262 A26 2.03439 -0.00018 0.00002 0.00857 0.00088 2.03527 A27 1.63065 -0.00900 0.00014 -0.08715 -0.08709 1.54357 A28 1.73883 -0.00681 0.00029 -0.12358 -0.12270 1.61613 A29 2.02063 -0.01065 0.00005 -0.04281 -0.04274 1.97789 D1 0.00616 0.00028 0.00001 0.00194 0.00195 0.00811 D2 -3.13223 -0.00016 -0.00004 0.00416 0.00411 -3.12811 D3 -3.13924 0.00036 0.00002 0.00147 0.00150 -3.13774 D4 0.00556 -0.00008 -0.00002 0.00369 0.00366 0.00922 D5 -0.00639 0.00011 0.00004 -0.00985 -0.00979 -0.01619 D6 3.13665 -0.00012 0.00000 -0.00224 -0.00225 3.13441 D7 3.13900 0.00003 0.00003 -0.00939 -0.00935 3.12966 D8 -0.00114 -0.00020 -0.00001 -0.00177 -0.00180 -0.00294 D9 0.00205 -0.00055 -0.00008 0.01515 0.01506 0.01711 D10 -3.06926 -0.00027 -0.00008 0.00812 0.00796 -3.06130 D11 3.14038 -0.00009 -0.00003 0.01293 0.01292 -3.12988 D12 0.06907 0.00018 -0.00003 0.00590 0.00583 0.07489 D13 -0.00959 0.00039 0.00010 -0.02345 -0.02332 -0.03291 D14 3.04968 0.00244 0.00013 0.01261 0.01260 3.06228 D15 3.04580 0.00038 0.00008 -0.01411 -0.01399 3.03181 D16 -0.17811 0.00243 0.00011 0.02194 0.02193 -0.15618 D17 -1.11873 -0.00256 0.00031 -0.06991 -0.07016 -1.18889 D18 1.39090 0.00600 -0.00003 0.06894 0.06960 1.46050 D19 -2.94438 0.00195 0.00023 -0.02195 -0.02189 -2.96626 D20 2.10322 -0.00263 0.00032 -0.07884 -0.07907 2.02415 D21 -1.67034 0.00592 -0.00001 0.06001 0.06070 -1.60964 D22 0.27757 0.00187 0.00024 -0.03089 -0.03079 0.24678 D23 0.00952 -0.00002 -0.00006 0.01608 0.01595 0.02546 D24 -3.13288 0.00028 -0.00001 0.00852 0.00855 -3.12434 D25 -3.05909 -0.00193 -0.00010 -0.01544 -0.01565 -3.07474 D26 0.08170 -0.00163 -0.00005 -0.02300 -0.02305 0.05865 D27 -1.42136 -0.00115 0.00003 -0.03489 -0.03468 -1.45604 D28 2.36119 0.00186 0.00009 0.05324 0.05300 2.41419 D29 1.63992 0.00086 0.00006 -0.00041 -0.00002 1.63990 D30 -0.86071 0.00387 0.00012 0.08772 0.08765 -0.77305 D31 -0.00147 -0.00025 -0.00001 0.00076 0.00069 -0.00078 D32 3.13866 -0.00002 0.00003 -0.00688 -0.00689 3.13177 D33 3.14093 -0.00054 -0.00006 0.00830 0.00824 -3.13402 D34 -0.00212 -0.00032 -0.00002 0.00067 0.00066 -0.00146 D35 -0.75753 0.00170 0.00048 -0.08026 -0.07978 -0.83731 D36 -1.03436 0.00598 0.00032 0.09645 0.09686 -0.93750 D37 -3.13522 0.00241 0.00041 0.07285 0.07849 -3.05673 D38 1.09406 0.00567 0.00030 0.10285 0.09781 1.19187 Item Value Threshold Converged? Maximum Force 0.010508 0.000450 NO RMS Force 0.003615 0.000300 NO Maximum Displacement 0.165509 0.001800 NO RMS Displacement 0.040838 0.001200 NO Predicted change in Energy=-4.104129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.173123 0.526793 -0.282610 2 6 0 2.037315 1.299540 -0.159417 3 6 0 0.764573 0.717307 0.098959 4 6 0 0.658347 -0.673085 0.253257 5 6 0 1.844924 -1.447569 0.100420 6 6 0 3.070526 -0.872669 -0.159533 7 1 0 4.137343 0.991851 -0.476665 8 1 0 2.121773 2.380603 -0.268390 9 1 0 1.764772 -2.528394 0.202922 10 1 0 3.959671 -1.494500 -0.261575 11 6 0 -0.542692 -1.417534 0.610734 12 1 0 -0.757629 -1.473030 1.658897 13 1 0 -0.719787 -2.329586 0.083185 14 16 0 -2.534780 -0.199098 0.014830 15 6 0 -0.292977 1.746758 0.075238 16 1 0 -0.319882 2.499570 0.855553 17 1 0 -0.708323 2.029255 -0.888017 18 8 0 -2.055072 1.073410 0.739785 19 8 0 -2.484418 -0.207934 -1.434889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379267 0.000000 3 C 2.446018 1.423244 0.000000 4 C 2.837422 2.441947 1.402955 0.000000 5 C 2.410172 2.766069 2.419473 1.425185 0.000000 6 C 1.408605 2.405414 2.812874 2.455369 1.378472 7 H 1.087960 2.146029 3.432535 3.925330 3.396907 8 H 2.131233 1.089819 2.177955 3.426185 3.855849 9 H 3.399023 3.854692 3.397908 2.160759 1.088629 10 H 2.169037 3.393015 3.902656 3.440714 2.146019 11 C 4.287861 3.825188 2.555074 1.457562 2.441728 12 H 4.818667 4.336487 3.089997 2.149586 3.033609 13 H 4.842257 4.564101 3.389267 2.161521 2.712194 14 S 5.761557 4.814595 3.425289 3.236907 4.554977 15 C 3.691913 2.384392 1.476057 2.606213 3.843824 16 H 4.169934 2.833128 2.219220 3.374230 4.564704 17 H 4.205893 2.932894 2.205618 3.236191 4.425425 18 O 5.355195 4.196109 2.913394 3.263372 4.687653 19 O 5.820253 4.934103 3.710081 3.597662 4.757844 6 7 8 9 10 6 C 0.000000 7 H 2.171429 0.000000 8 H 3.390540 2.456529 0.000000 9 H 2.139578 4.299192 4.944475 0.000000 10 H 1.089800 2.501953 4.288862 2.470279 0.000000 11 C 3.734372 5.374970 4.722084 2.593205 4.586733 12 H 4.280408 5.881922 5.182265 3.097767 5.093289 13 H 4.067922 5.910760 5.512163 2.495374 4.765874 14 S 5.648323 6.795377 5.330905 4.893582 6.628149 15 C 4.269621 4.527937 2.520090 4.746320 5.357631 16 H 4.888482 4.890284 2.690554 5.481982 5.959458 17 H 4.819912 4.972514 2.918360 5.298915 5.882129 18 O 5.555875 6.311292 4.491236 5.277539 6.616193 19 O 5.738102 6.797455 5.410937 5.111025 6.675193 11 12 13 14 15 11 C 0.000000 12 H 1.071411 0.000000 13 H 1.068415 1.793875 0.000000 14 S 2.410000 2.735713 2.799616 0.000000 15 C 3.218984 3.618136 4.098635 2.969122 0.000000 16 H 3.931066 4.076583 4.906854 3.591016 1.084592 17 H 3.762185 4.330727 4.465742 3.019376 1.086359 18 O 2.916975 3.002079 3.714093 1.541089 2.000000 19 O 3.068877 3.762151 3.149584 1.450620 3.302078 16 17 18 19 16 H 0.000000 17 H 1.847192 0.000000 18 O 2.249048 2.318860 0.000000 19 O 4.154746 2.908367 2.560349 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188353 0.608643 0.269667 2 6 0 -2.027197 1.338460 0.123172 3 6 0 -0.776528 0.706494 -0.125971 4 6 0 -0.719015 -0.690069 -0.246745 5 6 0 -1.930827 -1.419147 -0.070371 6 6 0 -3.134630 -0.796099 0.180341 7 1 0 -4.135033 1.111315 0.456144 8 1 0 -2.073830 2.424118 0.206089 9 1 0 -1.888458 -2.504262 -0.146808 10 1 0 -4.044173 -1.384172 0.301035 11 6 0 0.453929 -1.484027 -0.590720 12 1 0 0.661792 -1.572300 -1.638061 13 1 0 0.602022 -2.388605 -0.041796 14 16 0 2.489655 -0.321093 -0.032595 15 6 0 0.315967 1.699050 -0.131546 16 1 0 0.365050 2.431354 -0.930083 17 1 0 0.745420 1.990278 0.822882 18 8 0 2.050604 0.949296 -0.786454 19 8 0 2.445978 -0.293054 1.417097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1355735 0.6253103 0.5387498 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 333.8339208881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004949 0.002600 0.004460 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484375232053E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0014 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 0.003281565 -0.002069366 -0.000659187 2 6 -0.003471729 0.002559943 -0.000316469 3 6 -0.005258766 0.008721870 -0.002061186 4 6 -0.007076613 -0.002538068 0.002822035 5 6 -0.001947402 -0.002096174 0.000089108 6 6 0.003397614 0.001203790 -0.000362436 7 1 0.000288170 -0.000638755 0.000164101 8 1 -0.000389368 0.000823303 0.000148789 9 1 -0.000104944 -0.001381687 0.000191168 10 1 0.000379252 0.000469304 -0.000359776 11 6 -0.041049032 0.037005783 -0.016737883 12 1 -0.002144214 0.000392761 0.002438415 13 1 -0.001608831 -0.002930528 -0.001701361 14 16 0.047534785 -0.032353979 0.013881474 15 6 -0.054806702 -0.031875951 0.025547447 16 1 -0.000559252 -0.000740970 0.002501135 17 1 -0.001511569 -0.000954061 -0.001291952 18 8 0.064443126 0.026095854 -0.025270121 19 8 0.000603911 0.000306931 0.000976699 ------------------------------------------------------------------- Cartesian Forces: Max 0.064443126 RMS 0.017395605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072192336 RMS 0.010235002 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -3.74D-03 DEPred=-4.10D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 4.2426D-01 9.8799D-01 Trust test= 9.10D-01 RLast= 3.29D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01099 0.01957 0.02002 0.02033 0.02063 Eigenvalues --- 0.02078 0.02086 0.02102 0.02127 0.02133 Eigenvalues --- 0.02150 0.03219 0.04547 0.05165 0.06781 Eigenvalues --- 0.10884 0.11822 0.15216 0.15969 0.16000 Eigenvalues --- 0.16000 0.16042 0.16425 0.19231 0.22000 Eigenvalues --- 0.22620 0.24443 0.24844 0.24992 0.27867 Eigenvalues --- 0.31166 0.32421 0.32508 0.32886 0.33909 Eigenvalues --- 0.34858 0.34951 0.35013 0.35126 0.41136 Eigenvalues --- 0.41945 0.44521 0.45283 0.45485 0.45837 Eigenvalues --- 0.49839 0.53058 0.65193 0.896031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26947934D-03 EMin= 1.09883240D-02 Quartic linear search produced a step of 0.00619. Iteration 1 RMS(Cart)= 0.03430986 RMS(Int)= 0.00061279 Iteration 2 RMS(Cart)= 0.00070272 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015771 Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60644 0.00490 -0.00009 0.00829 0.00821 2.61464 R2 2.66188 0.00067 0.00008 0.00324 0.00335 2.66522 R3 2.05595 -0.00005 0.00000 -0.00015 -0.00015 2.05580 R4 2.68954 -0.00012 -0.00010 -0.00324 -0.00337 2.68618 R5 2.05946 0.00077 -0.00002 0.00181 0.00180 2.06126 R6 2.65120 -0.00039 -0.00001 -0.00047 -0.00058 2.65062 R7 2.78934 -0.01101 0.00003 -0.02404 -0.02414 2.76520 R8 2.69321 0.00208 -0.00014 0.00089 0.00074 2.69395 R9 2.75439 -0.00627 0.00001 -0.01488 -0.01482 2.73957 R10 2.60494 0.00446 -0.00011 0.00700 0.00692 2.61185 R11 2.05721 0.00140 -0.00001 0.00366 0.00365 2.06086 R12 2.05942 0.00008 0.00000 0.00031 0.00031 2.05974 R13 2.02467 0.00280 -0.00021 0.00370 0.00349 2.02816 R14 2.01901 0.00361 -0.00023 0.00584 0.00561 2.02463 R15 4.55424 -0.05979 0.00000 0.00000 0.00000 4.55424 R16 2.91224 0.00187 -0.00002 0.00243 0.00241 2.91465 R17 2.74127 -0.00096 -0.00006 -0.00245 -0.00251 2.73877 R18 2.04958 0.00130 -0.00016 0.00022 0.00006 2.04964 R19 2.05292 0.00148 -0.00015 0.00098 0.00082 2.05374 R20 3.77945 -0.07219 0.00000 0.00000 0.00000 3.77945 A1 2.08156 0.00019 -0.00003 0.00083 0.00079 2.08234 A2 2.10165 0.00062 0.00002 0.00421 0.00424 2.10589 A3 2.09997 -0.00082 0.00001 -0.00503 -0.00501 2.09496 A4 2.12166 -0.00128 0.00000 -0.00508 -0.00514 2.11652 A5 2.07488 0.00114 0.00006 0.00732 0.00742 2.08230 A6 2.08663 0.00015 -0.00006 -0.00224 -0.00227 2.08436 A7 2.08645 0.00169 0.00004 0.00581 0.00593 2.09237 A8 1.93101 0.00268 0.00001 0.00667 0.00694 1.93795 A9 2.26361 -0.00437 -0.00005 -0.01187 -0.01230 2.25131 A10 2.05299 0.00059 -0.00004 0.00099 0.00094 2.05393 A11 2.20873 -0.00321 -0.00001 -0.00921 -0.00939 2.19934 A12 2.02061 0.00262 0.00006 0.00855 0.00876 2.02937 A13 2.13392 -0.00128 0.00005 -0.00366 -0.00364 2.13028 A14 2.05797 0.00063 -0.00015 -0.00143 -0.00157 2.05641 A15 2.09126 0.00065 0.00010 0.00508 0.00521 2.09647 A16 2.08930 0.00009 -0.00001 0.00089 0.00088 2.09018 A17 2.09357 -0.00071 0.00000 -0.00478 -0.00478 2.08879 A18 2.10028 0.00063 0.00001 0.00390 0.00391 2.10419 A19 2.01717 0.00155 0.00005 0.01820 0.01790 2.03507 A20 2.03922 0.00116 -0.00006 0.01292 0.01252 2.05174 A21 1.98842 -0.00079 -0.00029 -0.00088 -0.00161 1.98680 A22 2.05369 -0.00141 -0.00008 -0.00752 -0.00760 2.04609 A23 2.08323 -0.00035 0.00024 0.00230 0.00248 2.08571 A24 2.05956 -0.00022 0.00023 0.00299 0.00308 2.06264 A25 1.97262 0.00161 0.00039 0.02067 0.02063 1.99325 A26 2.03527 0.00117 0.00001 0.01427 0.01360 2.04887 A27 1.54357 -0.00076 -0.00054 -0.02059 -0.02094 1.52262 A28 1.61613 -0.00194 -0.00076 -0.03996 -0.04041 1.57572 A29 1.97789 0.00186 -0.00026 0.00391 0.00343 1.98132 D1 0.00811 -0.00001 0.00001 -0.00263 -0.00261 0.00550 D2 -3.12811 -0.00003 0.00003 -0.00362 -0.00363 -3.13174 D3 -3.13774 0.00004 0.00001 0.00101 0.00105 -3.13669 D4 0.00922 0.00002 0.00002 0.00002 0.00003 0.00926 D5 -0.01619 -0.00001 -0.00006 -0.00246 -0.00250 -0.01869 D6 3.13441 -0.00010 -0.00001 -0.00428 -0.00429 3.13011 D7 3.12966 -0.00007 -0.00006 -0.00612 -0.00616 3.12349 D8 -0.00294 -0.00015 -0.00001 -0.00794 -0.00795 -0.01089 D9 0.01711 0.00007 0.00009 0.00847 0.00856 0.02567 D10 -3.06130 0.00015 0.00005 0.00003 -0.00001 -3.06131 D11 -3.12988 0.00009 0.00008 0.00950 0.00960 -3.12028 D12 0.07489 0.00017 0.00004 0.00106 0.00103 0.07593 D13 -0.03291 -0.00009 -0.00014 -0.00890 -0.00906 -0.04197 D14 3.06228 0.00010 0.00008 0.00041 0.00047 3.06275 D15 3.03181 0.00017 -0.00009 0.00233 0.00222 3.03403 D16 -0.15618 0.00036 0.00014 0.01165 0.01175 -0.14443 D17 -1.18889 -0.00109 -0.00043 -0.05008 -0.05063 -1.23952 D18 1.46050 0.00053 0.00043 -0.00347 -0.00289 1.45761 D19 -2.96626 -0.00100 -0.00014 -0.03885 -0.03897 -3.00523 D20 2.02415 -0.00133 -0.00049 -0.06058 -0.06115 1.96300 D21 -1.60964 0.00030 0.00038 -0.01397 -0.01341 -1.62306 D22 0.24678 -0.00123 -0.00019 -0.04934 -0.04949 0.19729 D23 0.02546 0.00001 0.00010 0.00385 0.00393 0.02939 D24 -3.12434 0.00002 0.00005 0.00334 0.00340 -3.12093 D25 -3.07474 -0.00001 -0.00010 -0.00401 -0.00420 -3.07894 D26 0.05865 -0.00001 -0.00014 -0.00452 -0.00473 0.05392 D27 -1.45604 0.00137 -0.00021 0.03553 0.03542 -1.42062 D28 2.41419 -0.00079 0.00033 -0.00318 -0.00298 2.41121 D29 1.63990 0.00151 0.00000 0.04453 0.04466 1.68456 D30 -0.77305 -0.00065 0.00054 0.00583 0.00626 -0.76679 D31 -0.00078 0.00002 0.00000 0.00182 0.00182 0.00104 D32 3.13177 0.00010 -0.00004 0.00360 0.00358 3.13535 D33 -3.13402 0.00002 0.00005 0.00238 0.00239 -3.13163 D34 -0.00146 0.00010 0.00000 0.00416 0.00415 0.00269 D35 -0.83731 0.00117 -0.00049 0.02316 0.02267 -0.81464 D36 -0.93750 0.00050 0.00060 0.02867 0.02943 -0.90807 D37 -3.05673 0.00090 0.00049 0.03132 0.03233 -3.02440 D38 1.19187 -0.00026 0.00061 0.01749 0.01771 1.20958 Item Value Threshold Converged? Maximum Force 0.010389 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.142226 0.001800 NO RMS Displacement 0.034334 0.001200 NO Predicted change in Energy=-6.545084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.173984 0.526271 -0.300980 2 6 0 2.038717 1.305146 -0.163501 3 6 0 0.771277 0.720797 0.106109 4 6 0 0.662320 -0.668210 0.268013 5 6 0 1.843095 -1.449160 0.100208 6 6 0 3.069160 -0.874776 -0.177528 7 1 0 4.139878 0.984317 -0.502787 8 1 0 2.118214 2.387966 -0.268189 9 1 0 1.757078 -2.531149 0.206115 10 1 0 3.957731 -1.494917 -0.295402 11 6 0 -0.538949 -1.391938 0.635244 12 1 0 -0.783198 -1.419063 1.679988 13 1 0 -0.742799 -2.308357 0.119019 14 16 0 -2.531860 -0.211307 -0.029977 15 6 0 -0.285717 1.732685 0.099651 16 1 0 -0.339818 2.453731 0.908088 17 1 0 -0.715061 2.020300 -0.856415 18 8 0 -2.068091 1.060554 0.709064 19 8 0 -2.409155 -0.221201 -1.474033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383610 0.000000 3 C 2.444700 1.421463 0.000000 4 C 2.838836 2.444342 1.402649 0.000000 5 C 2.415479 2.773808 2.420235 1.425577 0.000000 6 C 1.410376 2.411238 2.811861 2.456431 1.382132 7 H 1.087881 2.152423 3.433318 3.926626 3.400091 8 H 2.140476 1.090770 2.175728 3.427442 3.864575 9 H 3.407724 3.864337 3.399552 2.161682 1.090558 10 H 2.167831 3.397111 3.901805 3.443924 2.151809 11 C 4.282746 3.815314 2.541717 1.449720 2.442064 12 H 4.834030 4.333933 3.077741 2.155685 3.064968 13 H 4.853113 4.568814 3.386498 2.164865 2.724964 14 S 5.759697 4.817430 3.434829 3.240423 4.548567 15 C 3.685848 2.378032 1.463283 2.586778 3.828313 16 H 4.186138 2.850436 2.209246 3.340733 4.544264 17 H 4.203011 2.928288 2.196443 3.223291 4.415478 18 O 5.365165 4.205600 2.922499 3.261640 4.686869 19 O 5.753799 4.881680 3.674147 3.559284 4.697633 6 7 8 9 10 6 C 0.000000 7 H 2.169898 0.000000 8 H 3.399706 2.472326 0.000000 9 H 2.147630 4.305669 4.955107 0.000000 10 H 1.089967 2.494551 4.296667 2.483580 0.000000 11 C 3.734502 5.369649 4.707907 2.598787 4.593130 12 H 4.311297 5.897239 5.167888 3.140389 5.136568 13 H 4.083397 5.921899 5.512784 2.511296 4.788362 14 S 5.642108 6.794494 5.332556 4.881843 6.620641 15 C 4.258037 4.528674 2.518647 4.729126 5.346058 16 H 4.886579 4.921121 2.725780 5.453327 5.958954 17 H 4.812762 4.976821 2.916956 5.287356 5.874221 18 O 5.560835 6.325605 4.499133 5.271167 6.621926 19 O 5.667453 6.729520 5.362731 5.051362 6.599149 11 12 13 14 15 11 C 0.000000 12 H 1.073258 0.000000 13 H 1.071386 1.796970 0.000000 14 S 2.410000 2.727723 2.760536 0.000000 15 C 3.180292 3.560684 4.066857 2.973393 0.000000 16 H 3.860475 3.973783 4.843812 3.575953 1.084622 17 H 3.728194 4.274015 4.437287 2.993965 1.086793 18 O 2.891096 2.956712 3.667985 1.542366 2.000000 19 O 3.052433 3.745192 3.109787 1.449293 3.286813 16 17 18 19 16 H 0.000000 17 H 1.855301 0.000000 18 O 2.228785 2.280905 0.000000 19 O 4.136656 2.876758 2.554434 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.183099 0.602449 0.287866 2 6 0 -2.024512 1.341430 0.126750 3 6 0 -0.778529 0.711254 -0.139641 4 6 0 -0.715390 -0.683517 -0.273998 5 6 0 -1.919300 -1.422494 -0.082206 6 6 0 -3.124187 -0.803446 0.192226 7 1 0 -4.132261 1.095336 0.486962 8 1 0 -2.068455 2.428136 0.209929 9 1 0 -1.868821 -2.508605 -0.166666 10 1 0 -4.031272 -1.392148 0.328813 11 6 0 0.459253 -1.452803 -0.634696 12 1 0 0.694622 -1.508791 -1.680330 13 1 0 0.637500 -2.364744 -0.101348 14 16 0 2.493954 -0.323836 -0.007381 15 6 0 0.310386 1.688496 -0.161056 16 1 0 0.381482 2.391018 -0.984351 17 1 0 0.755928 1.981305 0.785979 18 8 0 2.065646 0.947180 -0.768934 19 8 0 2.381888 -0.300724 1.437388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1344260 0.6279105 0.5427794 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 334.2618952951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002131 0.002081 -0.000230 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476759872012E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0014 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 -0.000115126 -0.001655906 0.000179626 2 6 0.001123337 0.000053364 -0.001305676 3 6 -0.000995038 0.004614705 -0.000991226 4 6 -0.003391538 -0.003583169 0.001804461 5 6 0.000660018 -0.000773816 -0.000588821 6 6 0.000127379 0.001729084 -0.000037779 7 1 -0.000252540 -0.000214784 0.000117872 8 1 0.000301268 -0.000104779 -0.000060901 9 1 0.000457902 -0.000049501 -0.000018088 10 1 -0.000197905 0.000239001 -0.000091799 11 6 -0.046192119 0.030728207 -0.017279399 12 1 -0.000981213 0.000727990 0.001397596 13 1 0.000630319 -0.002629505 -0.000346904 14 16 0.049437828 -0.029000841 0.016796241 15 6 -0.061392479 -0.026060977 0.023289697 16 1 -0.000243774 0.000458202 0.001964008 17 1 0.000036413 0.001051146 -0.001899127 18 8 0.061538250 0.024251642 -0.022202950 19 8 -0.000550983 0.000219936 -0.000726831 ------------------------------------------------------------------- Cartesian Forces: Max 0.061538250 RMS 0.017211084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070721441 RMS 0.009812204 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -7.62D-04 DEPred=-6.55D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.1352D-01 4.4511D-01 Trust test= 1.16D+00 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01495 0.01999 0.02033 0.02065 Eigenvalues --- 0.02077 0.02087 0.02102 0.02130 0.02133 Eigenvalues --- 0.02150 0.03304 0.04428 0.05709 0.06836 Eigenvalues --- 0.10934 0.12345 0.15475 0.15997 0.16000 Eigenvalues --- 0.16009 0.16180 0.16423 0.19777 0.22000 Eigenvalues --- 0.22665 0.24444 0.24790 0.24982 0.29205 Eigenvalues --- 0.32054 0.32287 0.32457 0.32725 0.33468 Eigenvalues --- 0.34860 0.34947 0.34999 0.35183 0.41179 Eigenvalues --- 0.41774 0.44901 0.45173 0.45630 0.45841 Eigenvalues --- 0.51767 0.54351 0.65324 0.899041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.13033654D-04 EMin= 7.66381685D-03 Quartic linear search produced a step of 0.23894. Iteration 1 RMS(Cart)= 0.05200283 RMS(Int)= 0.00139068 Iteration 2 RMS(Cart)= 0.00170511 RMS(Int)= 0.00029513 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00029513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029513 Iteration 1 RMS(Cart)= 0.00006574 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61464 -0.00018 0.00196 0.00107 0.00306 2.61771 R2 2.66522 -0.00168 0.00080 -0.00284 -0.00194 2.66328 R3 2.05580 -0.00034 -0.00004 -0.00124 -0.00128 2.05452 R4 2.68618 0.00111 -0.00080 0.00174 0.00087 2.68705 R5 2.06126 -0.00008 0.00043 0.00037 0.00080 2.06206 R6 2.65062 0.00359 -0.00014 0.01126 0.01083 2.66146 R7 2.76520 -0.00163 -0.00577 -0.00993 -0.01607 2.74913 R8 2.69395 0.00120 0.00018 0.00325 0.00339 2.69734 R9 2.73957 -0.00122 -0.00354 -0.00787 -0.01127 2.72830 R10 2.61185 0.00002 0.00165 0.00065 0.00237 2.61422 R11 2.06086 0.00001 0.00087 0.00151 0.00238 2.06324 R12 2.05974 -0.00029 0.00008 -0.00075 -0.00068 2.05906 R13 2.02816 0.00157 0.00083 0.00323 0.00406 2.03223 R14 2.02463 0.00230 0.00134 0.00659 0.00793 2.03255 R15 4.55424 -0.05742 0.00000 0.00000 0.00000 4.55424 R16 2.91465 0.00001 0.00058 0.00080 0.00138 2.91603 R17 2.73877 0.00068 -0.00060 -0.00147 -0.00207 2.73670 R18 2.04964 0.00178 0.00001 0.00359 0.00360 2.05324 R19 2.05374 0.00193 0.00020 0.00465 0.00485 2.05859 R20 3.77945 -0.07072 0.00000 0.00000 0.00000 3.77945 A1 2.08234 0.00070 0.00019 0.00154 0.00172 2.08406 A2 2.10589 -0.00026 0.00101 0.00201 0.00302 2.10890 A3 2.09496 -0.00044 -0.00120 -0.00354 -0.00474 2.09021 A4 2.11652 -0.00021 -0.00123 -0.00118 -0.00259 2.11393 A5 2.08230 -0.00022 0.00177 0.00082 0.00267 2.08498 A6 2.08436 0.00043 -0.00054 0.00038 -0.00008 2.08428 A7 2.09237 -0.00034 0.00142 0.00067 0.00231 2.09468 A8 1.93795 0.00196 0.00166 0.00627 0.00864 1.94659 A9 2.25131 -0.00161 -0.00294 -0.00603 -0.01009 2.24122 A10 2.05393 -0.00091 0.00022 -0.00356 -0.00332 2.05061 A11 2.19934 0.00060 -0.00224 -0.00072 -0.00343 2.19592 A12 2.02937 0.00030 0.00209 0.00427 0.00681 2.03618 A13 2.13028 -0.00007 -0.00087 0.00029 -0.00068 2.12960 A14 2.05641 0.00051 -0.00037 0.00010 -0.00023 2.05618 A15 2.09647 -0.00043 0.00124 -0.00039 0.00091 2.09738 A16 2.09018 0.00084 0.00021 0.00229 0.00253 2.09272 A17 2.08879 -0.00053 -0.00114 -0.00401 -0.00517 2.08361 A18 2.10419 -0.00032 0.00093 0.00173 0.00265 2.10684 A19 2.03507 0.00031 0.00428 0.01208 0.01621 2.05128 A20 2.05174 -0.00074 0.00299 0.00053 0.00337 2.05511 A21 1.98680 0.00010 -0.00039 -0.00774 -0.00831 1.97849 A22 2.04609 0.00007 -0.00182 -0.00490 -0.00672 2.03937 A23 2.08571 0.00027 0.00059 0.00269 0.00339 2.08910 A24 2.06264 -0.00021 0.00074 0.00393 0.00452 2.06716 A25 1.99325 -0.00263 0.00493 0.01921 0.02279 2.01604 A26 2.04887 0.00019 0.00325 0.00635 0.00876 2.05763 A27 1.52262 0.00106 -0.00500 -0.01675 -0.02130 1.50133 A28 1.57572 0.00113 -0.00966 -0.03216 -0.04104 1.53468 A29 1.98132 -0.00243 0.00082 -0.00661 -0.00644 1.97488 D1 0.00550 0.00002 -0.00062 -0.00145 -0.00208 0.00342 D2 -3.13174 -0.00008 -0.00087 -0.00646 -0.00739 -3.13913 D3 -3.13669 0.00005 0.00025 0.00318 0.00346 -3.13322 D4 0.00926 -0.00004 0.00001 -0.00183 -0.00184 0.00742 D5 -0.01869 0.00002 -0.00060 -0.00082 -0.00140 -0.02009 D6 3.13011 -0.00003 -0.00103 -0.00230 -0.00332 3.12680 D7 3.12349 -0.00002 -0.00147 -0.00543 -0.00688 3.11661 D8 -0.01089 -0.00007 -0.00190 -0.00690 -0.00880 -0.01969 D9 0.02567 -0.00013 0.00205 0.00115 0.00317 0.02885 D10 -3.06131 -0.00021 0.00000 -0.01456 -0.01469 -3.07600 D11 -3.12028 -0.00003 0.00229 0.00617 0.00848 -3.11180 D12 0.07593 -0.00012 0.00025 -0.00955 -0.00938 0.06654 D13 -0.04197 0.00020 -0.00216 0.00138 -0.00075 -0.04272 D14 3.06275 0.00013 0.00011 0.00145 0.00168 3.06443 D15 3.03403 0.00043 0.00053 0.02075 0.02122 3.05524 D16 -0.14443 0.00036 0.00281 0.02082 0.02365 -0.12078 D17 -1.23952 -0.00095 -0.01210 -0.07112 -0.08341 -1.32293 D18 1.45761 -0.00028 -0.00069 -0.03787 -0.03821 1.41940 D19 -3.00523 -0.00072 -0.00931 -0.06397 -0.07316 -3.07839 D20 1.96300 -0.00111 -0.01461 -0.08899 -0.10373 1.85927 D21 -1.62306 -0.00044 -0.00320 -0.05573 -0.05853 -1.68158 D22 0.19729 -0.00088 -0.01183 -0.08183 -0.09347 0.10381 D23 0.02939 -0.00013 0.00094 -0.00367 -0.00277 0.02662 D24 -3.12093 -0.00009 0.00081 -0.00288 -0.00206 -3.12299 D25 -3.07894 -0.00008 -0.00100 -0.00365 -0.00478 -3.08372 D26 0.05392 -0.00004 -0.00113 -0.00286 -0.00407 0.04985 D27 -1.42062 0.00092 0.00846 0.07369 0.08216 -1.33846 D28 2.41121 0.00134 -0.00071 0.06974 0.06894 2.48015 D29 1.68456 0.00083 0.01067 0.07362 0.08438 1.76895 D30 -0.76679 0.00125 0.00150 0.06967 0.07116 -0.69563 D31 0.00104 0.00001 0.00043 0.00335 0.00378 0.00482 D32 3.13535 0.00007 0.00085 0.00482 0.00570 3.14105 D33 -3.13163 -0.00004 0.00057 0.00254 0.00307 -3.12856 D34 0.00269 0.00002 0.00099 0.00401 0.00498 0.00767 D35 -0.81464 -0.00158 0.00542 -0.04553 -0.04011 -0.85476 D36 -0.90807 0.00087 0.00703 0.06770 0.07519 -0.83288 D37 -3.02440 0.00061 0.00773 0.06885 0.07733 -2.94707 D38 1.20958 0.00049 0.00423 0.06050 0.06444 1.27401 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.171655 0.001800 NO RMS Displacement 0.051611 0.001200 NO Predicted change in Energy=-5.401299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168131 0.521855 -0.330860 2 6 0 2.037053 1.306775 -0.177794 3 6 0 0.772574 0.724915 0.112716 4 6 0 0.660895 -0.668533 0.284103 5 6 0 1.840391 -1.451445 0.101807 6 6 0 3.062266 -0.877435 -0.200330 7 1 0 4.134114 0.972308 -0.545297 8 1 0 2.117600 2.390088 -0.280974 9 1 0 1.755907 -2.533990 0.215940 10 1 0 3.949509 -1.495522 -0.334551 11 6 0 -0.535530 -1.379289 0.668585 12 1 0 -0.824304 -1.342848 1.703855 13 1 0 -0.721571 -2.332940 0.207268 14 16 0 -2.503599 -0.225074 -0.107683 15 6 0 -0.281908 1.726688 0.142714 16 1 0 -0.370246 2.389746 0.998924 17 1 0 -0.712961 2.054646 -0.802453 18 8 0 -2.094930 1.053867 0.652875 19 8 0 -2.336585 -0.212124 -1.546159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385231 0.000000 3 C 2.444727 1.421923 0.000000 4 C 2.842787 2.451327 1.408383 0.000000 5 C 2.417439 2.779322 2.424231 1.427373 0.000000 6 C 1.409347 2.412953 2.812155 2.458638 1.383385 7 H 1.087204 2.155131 3.434260 3.929824 3.399190 8 H 2.143921 1.091193 2.176440 3.434599 3.870497 9 H 3.410507 3.871117 3.405592 2.164169 1.091818 10 H 2.163418 3.396311 3.901705 3.446973 2.154235 11 C 4.281396 3.814378 2.539251 1.443757 2.443654 12 H 4.853527 4.329950 3.058984 2.162455 3.111101 13 H 4.854814 4.583208 3.404685 2.165032 2.711421 14 S 5.725054 4.792598 3.418240 3.219344 4.518642 15 C 3.684924 2.378368 1.454779 2.577975 3.821827 16 H 4.216332 2.890083 2.205236 3.305646 4.521779 17 H 4.199372 2.917548 2.193748 3.237868 4.430572 18 O 5.380575 4.222234 2.936419 3.270662 4.697555 19 O 5.684856 4.827856 3.646475 3.541618 4.658202 6 7 8 9 10 6 C 0.000000 7 H 2.165504 0.000000 8 H 3.402294 2.479173 0.000000 9 H 2.150356 4.304588 4.962287 0.000000 10 H 1.089608 2.483682 4.296130 2.488643 0.000000 11 C 3.735105 5.367411 4.706269 2.605553 4.597322 12 H 4.352925 5.916464 5.150647 3.207834 5.193043 13 H 4.074562 5.921882 5.532293 2.485637 4.776381 14 S 5.604732 6.759029 5.312682 4.855844 6.580890 15 C 4.252369 4.532516 2.525322 4.723498 5.339973 16 H 4.888233 4.968200 2.797770 5.420034 5.961019 17 H 4.817882 4.973100 2.897678 5.309239 5.878881 18 O 5.572662 6.343758 4.516965 5.281343 6.633976 19 O 5.603704 6.653913 5.311495 5.024395 6.529172 11 12 13 14 15 11 C 0.000000 12 H 1.075407 0.000000 13 H 1.075581 1.797389 0.000000 14 S 2.410000 2.711295 2.778114 0.000000 15 C 3.160373 3.486174 4.083876 2.967825 0.000000 16 H 3.787092 3.825619 4.801449 3.551487 1.086529 17 H 3.739966 4.223381 4.502279 2.980976 1.089359 18 O 2.890021 2.909174 3.681731 1.543098 2.000000 19 O 3.084018 3.758740 3.190711 1.448197 3.291349 16 17 18 19 16 H 0.000000 17 H 1.864056 0.000000 18 O 2.208814 2.242628 0.000000 19 O 4.136867 2.885741 2.548899 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166253 0.604180 0.319729 2 6 0 -2.011989 1.347472 0.135184 3 6 0 -0.772098 0.717876 -0.161710 4 6 0 -0.709573 -0.681580 -0.307156 5 6 0 -1.911722 -1.420674 -0.092742 6 6 0 -3.109127 -0.800133 0.215325 7 1 0 -4.113364 1.090950 0.538927 8 1 0 -2.054772 2.434667 0.218116 9 1 0 -1.865142 -2.507444 -0.186696 10 1 0 -4.014426 -1.385293 0.374282 11 6 0 0.456610 -1.439489 -0.694487 12 1 0 0.731042 -1.432710 -1.734266 13 1 0 0.617524 -2.389817 -0.217142 14 16 0 2.473432 -0.337498 0.030871 15 6 0 0.314690 1.682805 -0.226412 16 1 0 0.412404 2.325925 -1.096696 17 1 0 0.770435 2.014174 0.705894 18 8 0 2.096459 0.939619 -0.748881 19 8 0 2.328312 -0.291271 1.471037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107103 0.6323120 0.5486266 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 334.4455836668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000553 0.001958 0.001359 Ang= 0.28 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) = 0.468107778256E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0014 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 -0.001525199 -0.000087277 0.000718911 2 6 0.001158603 -0.001717331 -0.002123627 3 6 0.002263591 -0.002059966 0.000353460 4 6 0.000888725 -0.000634480 0.001759060 5 6 0.000380971 0.000110172 -0.001614409 6 6 -0.001530283 0.000468985 0.000096511 7 1 -0.000201813 0.000408315 -0.000047501 8 1 0.000269685 -0.000590196 -0.000318995 9 1 0.000603989 0.000839050 -0.000110059 10 1 -0.000255761 -0.000311974 0.000206166 11 6 -0.046540052 0.027301978 -0.019453914 12 1 -0.000376707 0.001354871 0.000236646 13 1 0.000962142 -0.000815096 0.000636603 14 16 0.045956442 -0.026337048 0.019659437 15 6 -0.065906514 -0.021203447 0.019752543 16 1 0.000089811 0.000530932 0.000986217 17 1 0.002543588 0.002917564 -0.001463510 18 8 0.060845637 0.020488901 -0.018473109 19 8 0.000373145 -0.000663951 -0.000800432 ------------------------------------------------------------------- Cartesian Forces: Max 0.065906514 RMS 0.016850758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066832293 RMS 0.009435610 Search for a local minimum. Step number 7 out of a maximum of 97 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 5 6 7 DE= -8.65D-04 DEPred=-5.40D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 7.4859D-01 8.6802D-01 Trust test= 1.60D+00 RLast= 2.89D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.01431 0.02030 0.02040 0.02066 Eigenvalues --- 0.02077 0.02088 0.02128 0.02131 0.02145 Eigenvalues --- 0.02232 0.03957 0.04510 0.06712 0.08101 Eigenvalues --- 0.10936 0.12635 0.15888 0.15987 0.16000 Eigenvalues --- 0.16105 0.16322 0.16697 0.21634 0.22001 Eigenvalues --- 0.22803 0.24505 0.24749 0.25421 0.29205 Eigenvalues --- 0.31962 0.32448 0.32720 0.33324 0.33929 Eigenvalues --- 0.34862 0.34970 0.35102 0.35341 0.41247 Eigenvalues --- 0.43797 0.44978 0.45518 0.45832 0.49355 Eigenvalues --- 0.53624 0.64950 0.88914 0.960241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.43905167D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.17768 -3.17768 Maximum step size ( 0.749) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.14685356 RMS(Int)= 0.27920944 Iteration 2 RMS(Cart)= 0.12595514 RMS(Int)= 0.20126496 Iteration 3 RMS(Cart)= 0.12351441 RMS(Int)= 0.12686257 Iteration 4 RMS(Cart)= 0.10886265 RMS(Int)= 0.06252991 Iteration 5 RMS(Cart)= 0.09439941 RMS(Int)= 0.03416638 Iteration 6 RMS(Cart)= 0.01754070 RMS(Int)= 0.03310425 Iteration 7 RMS(Cart)= 0.00134104 RMS(Int)= 0.03310228 Iteration 8 RMS(Cart)= 0.00034183 RMS(Int)= 0.03310223 Iteration 9 RMS(Cart)= 0.00008446 RMS(Int)= 0.03310223 Iteration 10 RMS(Cart)= 0.00002197 RMS(Int)= 0.03310223 Iteration 11 RMS(Cart)= 0.00000569 RMS(Int)= 0.03310223 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.03310223 Iteration 13 RMS(Cart)= 0.00000039 RMS(Int)= 0.03310223 Iteration 1 RMS(Cart)= 0.01147210 RMS(Int)= 0.00208585 Iteration 2 RMS(Cart)= 0.00079463 RMS(Int)= 0.00215007 Iteration 3 RMS(Cart)= 0.00005339 RMS(Int)= 0.00215912 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00215975 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00215979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61771 -0.00212 0.00568 0.02899 0.03812 2.65582 R2 2.66328 -0.00089 -0.00360 -0.00857 -0.00286 2.66042 R3 2.05452 0.00000 -0.00237 -0.00887 -0.01123 2.04329 R4 2.68705 -0.00029 0.00161 -0.00355 -0.00796 2.67908 R5 2.06206 -0.00054 0.00148 0.00629 0.00778 2.06983 R6 2.66146 -0.00041 0.02007 0.06947 0.05070 2.71216 R7 2.74913 0.00349 -0.02977 -0.14417 -0.20683 2.54231 R8 2.69734 -0.00066 0.00629 0.02095 0.02435 2.72170 R9 2.72830 -0.00061 -0.02088 -0.11333 -0.12672 2.60158 R10 2.61422 -0.00201 0.00439 0.02121 0.03220 2.64642 R11 2.06324 -0.00089 0.00441 0.01915 0.02358 2.08681 R12 2.05906 -0.00006 -0.00126 -0.00395 -0.00519 2.05387 R13 2.03223 0.00037 0.00752 0.03471 0.04225 2.07447 R14 2.03255 0.00028 0.01469 0.06427 0.07900 2.11155 R15 4.55424 -0.05641 0.00000 0.00000 0.00000 4.55424 R16 2.91603 -0.00042 0.00256 0.01433 0.02305 2.93908 R17 2.73670 0.00083 -0.00384 -0.01884 -0.02258 2.71411 R18 2.05324 0.00109 0.00668 0.02875 0.03543 2.08868 R19 2.05859 0.00114 0.00898 0.03941 0.04840 2.10699 R20 3.77945 -0.06683 0.00000 0.00000 0.00000 3.77945 A1 2.08406 0.00019 0.00318 0.01319 0.01510 2.09916 A2 2.10890 -0.00056 0.00559 0.02415 0.02995 2.13885 A3 2.09021 0.00037 -0.00879 -0.03746 -0.04594 2.04428 A4 2.11393 0.00020 -0.00479 -0.02532 -0.04683 2.06710 A5 2.08498 -0.00049 0.00496 0.02884 0.04142 2.12640 A6 2.08428 0.00029 -0.00015 -0.00354 0.00460 2.08888 A7 2.09468 -0.00061 0.00427 0.02264 0.04983 2.14451 A8 1.94659 0.00157 0.01600 0.07982 0.15097 2.09756 A9 2.24122 -0.00097 -0.01868 -0.09800 -0.20583 2.03539 A10 2.05061 0.00010 -0.00615 -0.01841 -0.02096 2.02965 A11 2.19592 -0.00094 -0.00635 -0.05451 -0.11104 2.08488 A12 2.03618 0.00084 0.01262 0.07349 0.13241 2.16859 A13 2.12960 -0.00008 -0.00126 -0.01238 -0.02460 2.10500 A14 2.05618 0.00058 -0.00042 -0.00018 0.00466 2.06084 A15 2.09738 -0.00051 0.00169 0.01239 0.01979 2.11717 A16 2.09272 0.00020 0.00469 0.01856 0.02556 2.11827 A17 2.08361 0.00034 -0.00958 -0.04003 -0.05081 2.03280 A18 2.10684 -0.00055 0.00491 0.02150 0.02522 2.13206 A19 2.05128 -0.00060 0.03003 0.14187 0.16072 2.21200 A20 2.05511 -0.00036 0.00625 0.04839 0.04331 2.09842 A21 1.97849 0.00058 -0.01540 -0.06200 -0.08971 1.88878 A22 2.03937 0.00144 -0.01245 -0.05266 -0.06510 1.97427 A23 2.08910 0.00073 0.00628 0.02849 0.03908 2.12817 A24 2.06716 -0.00088 0.00837 0.02623 0.00456 2.07172 A25 2.01604 -0.00421 0.04221 0.19893 0.10943 2.12547 A26 2.05763 -0.00027 0.01623 0.07018 0.02301 2.08063 A27 1.50133 0.00222 -0.03945 -0.15719 -0.17690 1.32442 A28 1.53468 0.00313 -0.07602 -0.35120 -0.31870 1.21599 A29 1.97488 0.00078 -0.01193 -0.02096 -0.17875 1.79613 D1 0.00342 0.00020 -0.00386 -0.00322 -0.00494 -0.00152 D2 -3.13913 0.00024 -0.01368 -0.02522 -0.04751 3.09655 D3 -3.13322 0.00005 0.00642 0.02426 0.03698 -3.09625 D4 0.00742 0.00009 -0.00341 0.00227 -0.00560 0.00182 D5 -0.02009 -0.00004 -0.00259 -0.02811 -0.02425 -0.04434 D6 3.12680 -0.00002 -0.00614 -0.03397 -0.04001 3.08679 D7 3.11661 0.00011 -0.01275 -0.05512 -0.06374 3.05287 D8 -0.01969 0.00013 -0.01631 -0.06098 -0.07949 -0.09919 D9 0.02885 -0.00024 0.00588 0.04070 0.03342 0.06227 D10 -3.07600 0.00009 -0.02722 -0.07534 -0.12208 3.08510 D11 -3.11180 -0.00028 0.01571 0.06268 0.07503 -3.03676 D12 0.06654 0.00005 -0.01738 -0.05337 -0.08047 -0.01393 D13 -0.04272 0.00009 -0.00139 -0.04518 -0.03116 -0.07388 D14 3.06443 0.00015 0.00312 -0.02308 0.01426 3.07869 D15 3.05524 -0.00024 0.03930 0.09739 0.12728 -3.10066 D16 -0.12078 -0.00018 0.04381 0.11949 0.17270 0.05191 D17 -1.32293 -0.00100 -0.15452 -0.87257 -1.02718 -2.35012 D18 1.41940 -0.00222 -0.07078 -0.51332 -0.54897 0.87043 D19 -3.07839 -0.00150 -0.13551 -0.81910 -0.89064 2.31416 D20 1.85927 -0.00065 -0.19216 -1.00451 -1.17933 0.67994 D21 -1.68158 -0.00188 -0.10842 -0.64526 -0.70112 -2.38271 D22 0.10381 -0.00115 -0.17315 -0.95104 -1.04279 -0.93898 D23 0.02662 0.00009 -0.00512 0.01384 -0.00003 0.02660 D24 -3.12299 -0.00005 -0.00381 -0.00918 -0.01209 -3.13509 D25 -3.08372 0.00007 -0.00885 -0.00382 -0.04284 -3.12656 D26 0.04985 -0.00007 -0.00754 -0.02685 -0.05491 -0.00506 D27 -1.33846 0.00097 0.15218 0.74281 0.88627 -0.45219 D28 2.48015 0.00132 0.12770 0.57549 0.69031 -3.11273 D29 1.76895 0.00102 0.15631 0.76315 0.93236 2.70131 D30 -0.69563 0.00137 0.13183 0.59583 0.73640 0.04077 D31 0.00482 -0.00011 0.00701 0.02222 0.02598 0.03080 D32 3.14105 -0.00013 0.01056 0.02797 0.04240 -3.09973 D33 -3.12856 0.00003 0.00568 0.04584 0.03851 -3.09005 D34 0.00767 0.00001 0.00923 0.05159 0.05494 0.06261 D35 -0.85476 0.00122 -0.07431 -0.17592 -0.25021 -1.10497 D36 -0.83288 0.00163 0.13928 0.83611 1.01546 0.18258 D37 -2.94707 0.00054 0.14325 0.84386 1.05155 -1.89552 D38 1.27401 0.00129 0.11936 0.72649 0.86152 2.13553 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 2.207063 0.001800 NO RMS Displacement 0.551602 0.001200 NO Predicted change in Energy=-1.594587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.034220 0.507281 -0.613000 2 6 0 1.952221 1.342865 -0.287073 3 6 0 0.760728 0.746510 0.197288 4 6 0 0.637507 -0.662833 0.438963 5 6 0 1.769841 -1.474206 0.073123 6 6 0 2.926103 -0.887604 -0.456161 7 1 0 3.986824 0.893325 -0.948627 8 1 0 2.022232 2.433524 -0.359628 9 1 0 1.704303 -2.563765 0.240557 10 1 0 3.780186 -1.478735 -0.776114 11 6 0 -0.527648 -1.157544 0.980235 12 1 0 -1.239850 -0.613690 1.614331 13 1 0 -0.627280 -2.248691 1.199383 14 16 0 -2.023830 -0.258368 -0.681397 15 6 0 -0.273393 1.516624 0.581260 16 1 0 -0.825370 1.328613 1.520205 17 1 0 -0.626977 2.320011 -0.106275 18 8 0 -2.144351 1.143697 -0.019109 19 8 0 -1.168658 -0.265324 -1.835275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405401 0.000000 3 C 2.425399 1.417709 0.000000 4 C 2.867059 2.505679 1.435214 0.000000 5 C 2.448614 2.845856 2.442398 1.440259 0.000000 6 C 1.407832 2.439678 2.790371 2.467680 1.400423 7 H 1.081263 2.186172 3.426714 3.945245 3.400616 8 H 2.190600 1.095309 2.178890 3.484629 3.939712 9 H 3.453775 3.949888 3.442401 2.188826 1.104295 10 H 2.127753 3.397359 3.875094 3.466777 2.182363 11 C 4.242281 3.742708 2.428650 1.376699 2.490298 12 H 4.948258 4.199139 2.803653 2.215485 3.489133 13 H 4.928153 4.665045 3.449926 2.166303 2.759434 14 S 5.116128 4.304465 3.087982 2.915735 4.054566 15 C 3.658598 2.395319 1.345332 2.366436 3.657605 16 H 4.485709 3.313830 2.145848 2.697212 4.084723 17 H 4.116689 2.764012 2.119854 3.285356 4.491437 18 O 5.251222 4.110155 2.940080 3.348449 4.709865 19 O 4.444666 3.837067 2.979539 2.931280 3.706502 6 7 8 9 10 6 C 0.000000 7 H 2.130577 0.000000 8 H 3.443282 2.564908 0.000000 9 H 2.188087 4.309934 5.043233 0.000000 10 H 1.086859 2.387285 4.309250 2.553468 0.000000 11 C 3.750266 5.320435 4.603574 2.739742 4.663192 12 H 4.660165 6.013150 4.880903 3.789206 5.627014 13 H 4.149689 5.981318 5.601211 2.540649 4.890928 14 S 4.994848 6.125828 4.870363 4.479267 5.931683 15 C 4.134408 4.569300 2.644971 4.547190 5.219784 16 H 4.784474 5.426032 3.586564 4.815325 5.862204 17 H 4.799541 4.902259 2.663715 5.422769 5.856812 18 O 5.479663 6.206287 4.374931 5.350219 6.523063 19 O 4.365347 5.357948 4.432052 4.224431 5.204348 11 12 13 14 15 11 C 0.000000 12 H 1.097764 0.000000 13 H 1.117386 1.794617 0.000000 14 S 2.410000 2.451784 3.073933 0.000000 15 C 2.715695 2.557247 3.832089 2.794446 0.000000 16 H 2.561481 1.988265 3.597119 2.966794 1.105280 17 H 3.644690 3.455822 4.751608 2.988311 1.114970 18 O 2.984649 2.564109 3.910821 1.555294 2.000000 19 O 3.022259 3.467882 3.665512 1.436246 3.133126 16 17 18 19 16 H 0.000000 17 H 1.915116 0.000000 18 O 2.035532 1.921909 0.000000 19 O 3.730648 3.157027 2.497154 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854526 0.688541 0.490150 2 6 0 -1.725582 1.442217 0.125994 3 6 0 -0.594657 0.758822 -0.387696 4 6 0 -0.579827 -0.657221 -0.621020 5 6 0 -1.756043 -1.382885 -0.215712 6 6 0 -2.851216 -0.711464 0.341940 7 1 0 -3.766726 1.144086 0.850010 8 1 0 -1.715166 2.535522 0.191403 9 1 0 -1.773641 -2.475367 -0.375837 10 1 0 -3.735604 -1.237726 0.691468 11 6 0 0.530436 -1.237704 -1.191683 12 1 0 1.260712 -0.750383 -1.850699 13 1 0 0.545190 -2.334542 -1.404473 14 16 0 2.135548 -0.437854 0.418272 15 6 0 0.480153 1.450271 -0.807934 16 1 0 0.989294 1.217219 -1.760881 17 1 0 0.910483 2.230501 -0.137699 18 8 0 2.336521 0.947752 -0.258963 19 8 0 1.316511 -0.376142 1.596479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9461640 0.7489926 0.6757409 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6954461069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998792 -0.007900 0.042394 0.023557 Ang= -5.63 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) = 0.466785196184E-01 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 1.0014 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 -0.025978106 0.038733195 0.009562965 2 6 0.043395884 -0.020697899 -0.025498426 3 6 0.022779167 -0.017583983 0.001264944 4 6 0.013625549 -0.011139044 0.009339453 5 6 0.026449699 0.001125120 -0.013710013 6 6 -0.032705904 -0.029672244 0.012880967 7 1 0.000152195 0.005676995 -0.001380523 8 1 0.000478130 -0.005199031 -0.001815290 9 1 0.001881188 0.009672116 -0.002691021 10 1 -0.000742045 -0.005383679 0.002533249 11 6 -0.023560405 -0.019753892 0.002034869 12 1 0.010208758 -0.001947737 -0.002157805 13 1 0.000269333 0.016712741 -0.008870313 14 16 0.002727984 0.031386376 0.021694822 15 6 -0.063254822 0.046747700 0.007402400 16 1 0.003472255 0.007236467 -0.002715885 17 1 0.014470720 0.014201499 0.018065161 18 8 0.008814800 -0.053173067 -0.017280960 19 8 -0.002484381 -0.006941633 -0.008658596 ------------------------------------------------------------------- Cartesian Forces: Max 0.063254822 RMS 0.020057736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060430690 RMS 0.013254800 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.32D-04 DEPred=-1.59D-03 R= 8.29D-02 Trust test= 8.29D-02 RLast= 3.35D+00 DXMaxT set to 3.74D-01 ITU= -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00932 0.02034 0.02048 0.02065 Eigenvalues --- 0.02088 0.02106 0.02130 0.02139 0.02152 Eigenvalues --- 0.02396 0.03366 0.04197 0.06727 0.07300 Eigenvalues --- 0.10845 0.13009 0.15776 0.15977 0.15994 Eigenvalues --- 0.16096 0.16290 0.16682 0.19219 0.22000 Eigenvalues --- 0.22753 0.24319 0.24681 0.25454 0.27313 Eigenvalues --- 0.31974 0.32451 0.32690 0.33237 0.34052 Eigenvalues --- 0.34861 0.34972 0.35111 0.35438 0.41457 Eigenvalues --- 0.43816 0.45199 0.45841 0.46853 0.50496 Eigenvalues --- 0.54869 0.65367 0.89384 1.070991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31312224D-02 EMin= 2.49496653D-03 Quartic linear search produced a step of -0.36724. Iteration 1 RMS(Cart)= 0.13185712 RMS(Int)= 0.03133775 Iteration 2 RMS(Cart)= 0.07054018 RMS(Int)= 0.00891304 Iteration 3 RMS(Cart)= 0.00424665 RMS(Int)= 0.00864264 Iteration 4 RMS(Cart)= 0.00020005 RMS(Int)= 0.00864254 Iteration 5 RMS(Cart)= 0.00001259 RMS(Int)= 0.00864254 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00864254 Iteration 1 RMS(Cart)= 0.00285828 RMS(Int)= 0.00043604 Iteration 2 RMS(Cart)= 0.00014915 RMS(Int)= 0.00044669 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00044781 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00044787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65582 -0.03723 -0.01400 -0.01280 -0.02775 2.62807 R2 2.66042 0.02265 0.00105 0.01946 0.01786 2.67828 R3 2.04329 0.00259 0.00412 0.00167 0.00579 2.04908 R4 2.67908 0.01727 0.00292 0.01979 0.02445 2.70354 R5 2.06983 -0.00503 -0.00286 -0.00082 -0.00367 2.06616 R6 2.71216 0.02147 -0.01862 0.03557 0.02605 2.73821 R7 2.54231 0.06043 0.07596 0.00617 0.09194 2.63425 R8 2.72170 -0.00028 -0.00894 0.01108 0.00289 2.72458 R9 2.60158 0.00819 0.04654 -0.01306 0.03034 2.63192 R10 2.64642 -0.03593 -0.01182 -0.01322 -0.02694 2.61948 R11 2.08681 -0.01006 -0.00866 -0.00241 -0.01106 2.07575 R12 2.05387 0.00160 0.00191 0.00138 0.00329 2.05715 R13 2.07447 -0.00883 -0.01552 0.00457 -0.01095 2.06353 R14 2.11155 -0.01808 -0.02901 -0.00078 -0.02979 2.08176 R15 4.55424 -0.00950 0.00000 0.00000 0.00000 4.55424 R16 2.93908 -0.02843 -0.00846 -0.01505 -0.02425 2.91483 R17 2.71411 0.00551 0.00829 0.00093 0.00922 2.72334 R18 2.08868 -0.00527 -0.01301 -0.00003 -0.01305 2.07563 R19 2.10699 -0.00550 -0.01777 0.00070 -0.01707 2.08992 R20 3.77945 0.00498 0.00000 0.00000 0.00000 3.77945 A1 2.09916 0.00269 -0.00555 0.00539 -0.00001 2.09915 A2 2.13885 -0.00661 -0.01100 -0.00436 -0.01540 2.12345 A3 2.04428 0.00399 0.01687 -0.00076 0.01607 2.06035 A4 2.06710 0.00451 0.01720 -0.00108 0.02084 2.08793 A5 2.12640 -0.00375 -0.01521 0.00276 -0.01460 2.11180 A6 2.08888 -0.00074 -0.00169 -0.00180 -0.00576 2.08311 A7 2.14451 -0.01399 -0.01830 -0.00922 -0.03403 2.11047 A8 2.09756 0.01191 -0.05544 0.02945 -0.04454 2.05302 A9 2.03539 0.00265 0.07559 -0.01844 0.08351 2.11890 A10 2.02965 0.00101 0.00770 0.00195 0.00926 2.03891 A11 2.08488 0.00413 0.04078 0.00373 0.05688 2.14176 A12 2.16859 -0.00518 -0.04863 -0.00609 -0.06650 2.10210 A13 2.10500 0.00184 0.00903 -0.00431 0.00742 2.11242 A14 2.06084 0.00076 -0.00171 0.00398 0.00095 2.06178 A15 2.11717 -0.00261 -0.00727 0.00041 -0.00827 2.10889 A16 2.11827 0.00401 -0.00939 0.00711 -0.00312 2.11515 A17 2.03280 0.00367 0.01866 -0.00032 0.01881 2.05161 A18 2.13206 -0.00768 -0.00926 -0.00686 -0.01567 2.11639 A19 2.21200 -0.00574 -0.05902 0.01038 -0.04503 2.16697 A20 2.09842 0.00187 -0.01590 0.01602 0.00376 2.10218 A21 1.88878 0.00367 0.03295 0.00529 0.04222 1.93099 A22 1.97427 0.02239 0.02391 0.02011 0.04402 2.01829 A23 2.12817 0.00063 -0.01435 -0.02028 -0.03405 2.09412 A24 2.07172 0.00308 -0.00167 0.02802 0.03919 2.11091 A25 2.12547 -0.04344 -0.04019 -0.05967 -0.06041 2.06506 A26 2.08063 -0.00326 -0.00845 -0.00936 -0.00559 2.07505 A27 1.32442 0.01405 0.06497 0.01258 0.07080 1.39523 A28 1.21599 0.02721 0.11704 0.01855 0.11116 1.32715 A29 1.79613 0.02885 0.06565 0.06191 0.16071 1.95684 D1 -0.00152 0.00196 0.00181 0.01127 0.01256 0.01104 D2 3.09655 0.00249 0.01745 0.00788 0.02773 3.12428 D3 -3.09625 -0.00012 -0.01358 0.00433 -0.01080 -3.10704 D4 0.00182 0.00041 0.00206 0.00094 0.00437 0.00620 D5 -0.04434 -0.00063 0.00891 -0.00602 0.00119 -0.04315 D6 3.08679 -0.00074 0.01469 -0.01239 0.00234 3.08913 D7 3.05287 0.00106 0.02341 0.00044 0.02290 3.07576 D8 -0.09919 0.00095 0.02919 -0.00593 0.02405 -0.07514 D9 0.06227 -0.00274 -0.01227 -0.00644 -0.01528 0.04699 D10 3.08510 0.00332 0.04483 0.01084 0.06124 -3.13685 D11 -3.03676 -0.00317 -0.02756 -0.00323 -0.02996 -3.06672 D12 -0.01393 0.00289 0.02955 0.01405 0.04656 0.03263 D13 -0.07388 0.00081 0.01144 -0.00487 0.00273 -0.07115 D14 3.07869 0.00458 -0.00524 0.03456 0.02269 3.10138 D15 -3.10066 -0.00569 -0.04674 -0.02461 -0.06823 3.11429 D16 0.05191 -0.00192 -0.06342 0.01482 -0.04828 0.00364 D17 -2.35012 -0.00545 0.37723 -0.13284 0.24724 -2.10287 D18 0.87043 -0.01204 0.20161 -0.10842 0.08277 0.95320 D19 2.31416 0.00363 0.32708 -0.09757 0.21342 2.52757 D20 0.67994 -0.00092 0.43310 -0.11625 0.31632 0.99626 D21 -2.38271 -0.00751 0.25748 -0.09183 0.15185 -2.23085 D22 -0.93898 0.00816 0.38296 -0.08098 0.28250 -0.65648 D23 0.02660 0.00165 0.00001 0.01112 0.01309 0.03968 D24 -3.13509 0.00128 0.00444 0.01501 0.01877 -3.11632 D25 -3.12656 -0.00225 0.01573 -0.03034 -0.00554 -3.13210 D26 -0.00506 -0.00262 0.02016 -0.02645 0.00014 -0.00492 D27 -0.45219 -0.00591 -0.32548 0.02862 -0.29471 -0.74690 D28 -3.11273 -0.00644 -0.25351 -0.05870 -0.30869 2.86176 D29 2.70131 -0.00187 -0.34240 0.07132 -0.27460 2.42671 D30 0.04077 -0.00240 -0.27044 -0.01599 -0.28858 -0.24781 D31 0.03080 -0.00159 -0.00954 -0.00603 -0.01447 0.01633 D32 -3.09973 -0.00154 -0.01557 0.00066 -0.01587 -3.11560 D33 -3.09005 -0.00124 -0.01414 -0.01009 -0.02041 -3.11046 D34 0.06261 -0.00119 -0.02018 -0.00340 -0.02182 0.04079 D35 -1.10497 -0.01387 0.09189 -0.20398 -0.11210 -1.21706 D36 0.18258 -0.00646 -0.37292 0.13534 -0.24572 -0.06314 D37 -1.89552 -0.01273 -0.38618 0.15545 -0.24018 -2.13570 D38 2.13553 0.01784 -0.31639 0.18716 -0.14089 1.99465 Item Value Threshold Converged? Maximum Force 0.060740 0.000450 NO RMS Force 0.013356 0.000300 NO Maximum Displacement 0.929718 0.001800 NO RMS Displacement 0.182118 0.001200 NO Predicted change in Energy=-1.961352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086872 0.515730 -0.531318 2 6 0 2.012077 1.348863 -0.240133 3 6 0 0.781141 0.781511 0.217760 4 6 0 0.655298 -0.645079 0.438222 5 6 0 1.792077 -1.460134 0.088694 6 6 0 2.961272 -0.888764 -0.388780 7 1 0 4.044410 0.912274 -0.850134 8 1 0 2.100831 2.434867 -0.330502 9 1 0 1.711247 -2.547172 0.224289 10 1 0 3.813333 -1.502210 -0.676396 11 6 0 -0.509512 -1.231241 0.927502 12 1 0 -1.104411 -0.822079 1.746700 13 1 0 -0.668111 -2.317655 0.837393 14 16 0 -2.162702 -0.338099 -0.581591 15 6 0 -0.270595 1.654411 0.491786 16 1 0 -0.705266 1.690847 1.499835 17 1 0 -0.626152 2.373276 -0.269732 18 8 0 -2.134360 1.049889 0.090622 19 8 0 -1.660643 -0.387547 -1.931532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390714 0.000000 3 C 2.438884 1.430649 0.000000 4 C 2.863571 2.505358 1.448999 0.000000 5 C 2.442324 2.836722 2.462442 1.441788 0.000000 6 C 1.417285 2.435168 2.812593 2.461875 1.386168 7 H 1.084329 2.166354 3.436047 3.946047 3.403339 8 H 2.166955 1.093366 2.185351 3.488061 3.929642 9 H 3.441606 3.935134 3.456193 2.186036 1.098440 10 H 2.149622 3.400510 3.899883 3.456911 2.161622 11 C 4.256060 3.791929 2.494131 1.392755 2.460347 12 H 4.954388 4.286374 2.909376 2.200005 3.397903 13 H 4.899116 4.667743 3.476940 2.169853 2.710797 14 S 5.318794 4.515663 3.249415 3.012537 4.165155 15 C 3.689976 2.416538 1.393985 2.479476 3.757325 16 H 4.459461 3.244749 2.163334 2.904257 4.261071 17 H 4.159983 2.830292 2.179872 3.354666 4.546574 18 O 5.285205 4.170338 2.930586 3.282672 4.660164 19 O 5.031442 4.400548 3.456656 3.323499 4.141622 6 7 8 9 10 6 C 0.000000 7 H 2.151691 0.000000 8 H 3.433698 2.523055 0.000000 9 H 2.165348 4.308805 5.027950 0.000000 10 H 1.088599 2.431730 4.307306 2.514348 0.000000 11 C 3.727765 5.337870 4.672988 2.675436 4.618756 12 H 4.592875 6.021785 5.019567 3.636154 5.524327 13 H 4.088722 5.957184 5.622943 2.467776 4.799985 14 S 5.157084 6.337490 5.092161 4.531768 6.089100 15 C 4.205722 4.579386 2.628484 4.653231 5.292199 16 H 4.864644 5.356113 3.431891 5.042555 5.945531 17 H 4.850226 4.928037 2.728356 5.469763 5.907098 18 O 5.472994 6.251492 4.475751 5.267391 6.517406 19 O 4.898306 5.950344 4.967697 4.547658 5.725580 11 12 13 14 15 11 C 0.000000 12 H 1.091972 0.000000 13 H 1.101621 1.803870 0.000000 14 S 2.410000 2.602913 2.857614 0.000000 15 C 2.928126 2.898804 4.006841 2.949967 0.000000 16 H 2.984039 2.556377 4.063041 3.251628 1.098376 17 H 3.799937 3.808547 4.819992 3.132060 1.105937 18 O 2.923021 2.703268 3.748054 1.542461 2.000000 19 O 3.195465 3.745345 3.518150 1.441127 3.460390 16 17 18 19 16 H 0.000000 17 H 1.898245 0.000000 18 O 2.106898 2.038602 0.000000 19 O 4.123925 3.384361 2.525814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972759 0.557480 0.550000 2 6 0 -1.895171 1.380553 0.241068 3 6 0 -0.706799 0.810841 -0.315669 4 6 0 -0.629943 -0.604463 -0.616678 5 6 0 -1.765653 -1.411200 -0.245075 6 6 0 -2.891199 -0.839907 0.327841 7 1 0 -3.900431 0.957923 0.943496 8 1 0 -1.951005 2.461930 0.392581 9 1 0 -1.720300 -2.491023 -0.441276 10 1 0 -3.741082 -1.448477 0.631794 11 6 0 0.490186 -1.189796 -1.201879 12 1 0 1.048289 -0.751097 -2.031619 13 1 0 0.625874 -2.282757 -1.177494 14 16 0 2.247870 -0.415625 0.253905 15 6 0 0.349753 1.673220 -0.604105 16 1 0 0.727813 1.753469 -1.632239 17 1 0 0.765786 2.342365 0.171949 18 8 0 2.217127 1.006456 -0.342691 19 8 0 1.821453 -0.525543 1.626105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8889877 0.6985363 0.6224917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5185855602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.036810 -0.023046 -0.018970 Ang= -5.43 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) = 0.301977143224E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0009 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 -0.015015158 0.018944202 0.005455751 2 6 0.016412691 -0.017633195 -0.015037126 3 6 0.004529347 -0.013958122 0.004766828 4 6 0.008220682 0.008177923 0.006451272 5 6 0.013210970 0.004110931 -0.010628039 6 6 -0.017737902 -0.013329719 0.005466073 7 1 0.000081710 0.002727375 -0.000381097 8 1 -0.000403338 -0.003525932 -0.000798371 9 1 0.000901017 0.006040269 -0.000891542 10 1 -0.000108442 -0.002393409 0.001844713 11 6 -0.028070043 -0.000622688 -0.015486790 12 1 0.005286742 0.001243694 -0.007007801 13 1 0.003999214 0.010620752 0.001936177 14 16 0.015942677 0.019310865 0.023366989 15 6 -0.046636933 0.004756798 0.000512736 16 1 -0.001071266 0.001244852 -0.004924257 17 1 0.014669675 0.009407362 0.011280055 18 8 0.025575304 -0.028926859 -0.008099006 19 8 0.000213052 -0.006195098 0.002173435 ------------------------------------------------------------------- Cartesian Forces: Max 0.046636933 RMS 0.012839823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028918783 RMS 0.007715648 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.65D-02 DEPred=-1.96D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 9.57D-01 DXNew= 6.2948D-01 2.8717D+00 Trust test= 8.40D-01 RLast= 9.57D-01 DXMaxT set to 6.29D-01 ITU= 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.01123 0.02027 0.02043 0.02064 Eigenvalues --- 0.02086 0.02099 0.02129 0.02136 0.02154 Eigenvalues --- 0.02475 0.03434 0.04444 0.06613 0.07802 Eigenvalues --- 0.10933 0.12903 0.15337 0.15979 0.15999 Eigenvalues --- 0.16101 0.16227 0.16598 0.16820 0.21994 Eigenvalues --- 0.22702 0.24109 0.24436 0.25313 0.27242 Eigenvalues --- 0.31784 0.32457 0.32667 0.33107 0.33700 Eigenvalues --- 0.34861 0.34966 0.35068 0.35217 0.41449 Eigenvalues --- 0.43349 0.44595 0.45751 0.45866 0.49845 Eigenvalues --- 0.56117 0.64488 0.83039 0.905441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38543526D-02 EMin= 3.92049707D-03 Quartic linear search produced a step of 0.04175. Iteration 1 RMS(Cart)= 0.08439812 RMS(Int)= 0.00453351 Iteration 2 RMS(Cart)= 0.00737506 RMS(Int)= 0.00084137 Iteration 3 RMS(Cart)= 0.00003791 RMS(Int)= 0.00084110 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00084110 Iteration 1 RMS(Cart)= 0.00027881 RMS(Int)= 0.00004278 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00004392 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62807 -0.02218 -0.00116 -0.03334 -0.03445 2.59362 R2 2.67828 0.00649 0.00075 0.02413 0.02504 2.70332 R3 2.04908 0.00118 0.00024 0.00165 0.00190 2.05098 R4 2.70354 0.00147 0.00102 0.02492 0.02583 2.72936 R5 2.06616 -0.00347 -0.00015 -0.00389 -0.00404 2.06212 R6 2.73821 -0.01001 0.00109 0.02444 0.02481 2.76302 R7 2.63425 0.01609 0.00384 -0.02563 -0.02259 2.61166 R8 2.72458 -0.00197 0.00012 0.02094 0.02102 2.74560 R9 2.63192 -0.00196 0.00127 -0.03292 -0.03141 2.60051 R10 2.61948 -0.02087 -0.00112 -0.03092 -0.03193 2.58755 R11 2.07575 -0.00615 -0.00046 -0.00666 -0.00712 2.06863 R12 2.05715 0.00078 0.00014 0.00163 0.00176 2.05892 R13 2.06353 -0.00767 -0.00046 -0.00385 -0.00430 2.05923 R14 2.08176 -0.01121 -0.00124 -0.00804 -0.00928 2.07248 R15 4.55424 -0.02892 0.00000 0.00000 0.00000 4.55424 R16 2.91483 -0.02462 -0.00101 -0.04686 -0.04788 2.86695 R17 2.72334 -0.00175 0.00039 -0.00427 -0.00388 2.71945 R18 2.07563 -0.00405 -0.00054 -0.00574 -0.00628 2.06935 R19 2.08992 -0.00637 -0.00071 -0.01182 -0.01253 2.07739 R20 3.77945 -0.01873 0.00000 0.00000 0.00000 3.77945 A1 2.09915 -0.00085 0.00000 0.00293 0.00282 2.10197 A2 2.12345 -0.00212 -0.00064 -0.00223 -0.00283 2.12062 A3 2.06035 0.00299 0.00067 -0.00069 0.00003 2.06038 A4 2.08793 0.00468 0.00087 0.00974 0.01016 2.09810 A5 2.11180 -0.00256 -0.00061 0.00119 0.00071 2.11251 A6 2.08311 -0.00212 -0.00024 -0.01144 -0.01155 2.07156 A7 2.11047 -0.00594 -0.00142 -0.01749 -0.01840 2.09207 A8 2.05302 0.00398 -0.00186 0.04149 0.04104 2.09405 A9 2.11890 0.00205 0.00349 -0.02314 -0.02196 2.09694 A10 2.03891 0.00174 0.00039 0.00130 0.00161 2.04052 A11 2.14176 -0.00250 0.00237 -0.00159 -0.00060 2.14116 A12 2.10210 0.00074 -0.00278 -0.00082 -0.00295 2.09915 A13 2.11242 0.00151 0.00031 -0.00012 -0.00003 2.11239 A14 2.06178 -0.00028 0.00004 -0.00006 0.00009 2.06187 A15 2.10889 -0.00124 -0.00035 0.00017 -0.00006 2.10883 A16 2.11515 -0.00112 -0.00013 0.00436 0.00421 2.11936 A17 2.05161 0.00312 0.00079 -0.00007 0.00073 2.05233 A18 2.11639 -0.00199 -0.00065 -0.00429 -0.00494 2.11145 A19 2.16697 -0.00436 -0.00188 0.00729 0.00464 2.17161 A20 2.10218 -0.00011 0.00016 0.01012 0.00950 2.11168 A21 1.93099 0.00371 0.00176 0.01056 0.01149 1.94249 A22 2.01829 0.01625 0.00184 0.05577 0.05761 2.07590 A23 2.09412 0.00412 -0.00142 0.00173 -0.00003 2.09409 A24 2.11091 -0.00229 0.00164 0.02096 0.02336 2.13427 A25 2.06506 -0.01865 -0.00252 -0.08045 -0.08605 1.97901 A26 2.07505 -0.00227 -0.00023 -0.02116 -0.02231 2.05274 A27 1.39523 0.00655 0.00296 0.00033 0.00306 1.39829 A28 1.32715 0.01501 0.00464 0.05117 0.05964 1.38679 A29 1.95684 0.01590 0.00671 0.07482 0.07839 2.03524 D1 0.01104 0.00122 0.00052 0.02141 0.02225 0.03329 D2 3.12428 0.00123 0.00116 0.00006 0.00130 3.12558 D3 -3.10704 0.00044 -0.00045 0.02140 0.02120 -3.08585 D4 0.00620 0.00046 0.00018 0.00004 0.00025 0.00644 D5 -0.04315 -0.00027 0.00005 -0.00093 -0.00071 -0.04387 D6 3.08913 0.00015 0.00010 -0.00079 -0.00074 3.08838 D7 3.07576 0.00041 0.00096 -0.00094 0.00027 3.07603 D8 -0.07514 0.00083 0.00100 -0.00080 0.00024 -0.07490 D9 0.04699 -0.00131 -0.00064 -0.02821 -0.02907 0.01791 D10 -3.13685 0.00107 0.00256 -0.00614 -0.00342 -3.14026 D11 -3.06672 -0.00132 -0.00125 -0.00741 -0.00880 -3.07552 D12 0.03263 0.00106 0.00194 0.01466 0.01686 0.04949 D13 -0.07115 0.00026 0.00011 0.01339 0.01361 -0.05753 D14 3.10138 0.00101 0.00095 0.05475 0.05628 -3.12552 D15 3.11429 -0.00224 -0.00285 -0.01109 -0.01362 3.10067 D16 0.00364 -0.00149 -0.00202 0.03027 0.02905 0.03268 D17 -2.10287 -0.00532 0.01032 -0.19438 -0.18419 -2.28706 D18 0.95320 -0.01146 0.00346 -0.17441 -0.16976 0.78344 D19 2.52757 -0.00462 0.00891 -0.14569 -0.13587 2.39170 D20 0.99626 -0.00314 0.01321 -0.17205 -0.15836 0.83790 D21 -2.23085 -0.00927 0.00634 -0.15207 -0.14394 -2.37479 D22 -0.65648 -0.00244 0.01179 -0.12336 -0.11005 -0.76652 D23 0.03968 0.00098 0.00055 0.00826 0.00863 0.04831 D24 -3.11632 0.00015 0.00078 0.00731 0.00807 -3.10825 D25 -3.13210 0.00019 -0.00023 -0.03212 -0.03291 3.11817 D26 -0.00492 -0.00065 0.00001 -0.03307 -0.03347 -0.03839 D27 -0.74690 0.00103 -0.01230 0.06920 0.05684 -0.69006 D28 2.86176 0.00207 -0.01289 -0.00792 -0.02110 2.84066 D29 2.42671 0.00179 -0.01146 0.11198 0.10081 2.52753 D30 -0.24781 0.00283 -0.01205 0.03486 0.02287 -0.22494 D31 0.01633 -0.00084 -0.00060 -0.01451 -0.01528 0.00106 D32 -3.11560 -0.00130 -0.00066 -0.01468 -0.01528 -3.13088 D33 -3.11046 0.00001 -0.00085 -0.01353 -0.01470 -3.12517 D34 0.04079 -0.00045 -0.00091 -0.01370 -0.01471 0.02608 D35 -1.21706 0.00519 -0.00468 -0.11929 -0.12397 -1.34103 D36 -0.06314 0.00311 -0.01026 0.11053 0.10241 0.03927 D37 -2.13570 -0.00324 -0.01003 0.11590 0.10658 -2.02912 D38 1.99465 0.00761 -0.00588 0.15848 0.15228 2.14693 Item Value Threshold Converged? Maximum Force 0.024648 0.000450 NO RMS Force 0.006844 0.000300 NO Maximum Displacement 0.328012 0.001800 NO RMS Displacement 0.085819 0.001200 NO Predicted change in Energy=-8.975074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057190 0.518211 -0.566981 2 6 0 2.015528 1.356947 -0.258482 3 6 0 0.782211 0.820767 0.268293 4 6 0 0.651555 -0.617840 0.494468 5 6 0 1.774127 -1.450560 0.097783 6 6 0 2.919296 -0.896883 -0.409107 7 1 0 4.010537 0.902383 -0.915530 8 1 0 2.114905 2.438785 -0.361071 9 1 0 1.685005 -2.533724 0.228637 10 1 0 3.756799 -1.522794 -0.715547 11 6 0 -0.502298 -1.192469 0.976302 12 1 0 -1.127787 -0.758150 1.755767 13 1 0 -0.680816 -2.269947 0.876573 14 16 0 -2.061180 -0.386044 -0.675262 15 6 0 -0.264202 1.669563 0.575830 16 1 0 -0.767215 1.589244 1.545194 17 1 0 -0.579437 2.480448 -0.096155 18 8 0 -2.045678 0.981138 -0.017813 19 8 0 -1.621733 -0.507385 -2.040213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372483 0.000000 3 C 2.442284 1.444316 0.000000 4 C 2.864326 2.515380 1.462127 0.000000 5 C 2.442175 2.840298 2.484331 1.452911 0.000000 6 C 1.430535 2.432948 2.824239 2.457024 1.369273 7 H 1.085332 2.149047 3.439504 3.947396 3.400688 8 H 2.149164 1.091226 2.188642 3.495182 3.931118 9 H 3.439506 3.934952 3.474078 2.193010 1.094673 10 H 2.162689 3.396150 3.912594 3.453349 2.144227 11 C 4.240059 3.789942 2.490855 1.376132 2.453674 12 H 4.953614 4.290835 2.890268 2.185548 3.413129 13 H 4.881634 4.659718 3.473178 2.156542 2.702712 14 S 5.198760 4.453232 3.229793 2.963263 4.054673 15 C 3.696386 2.447646 1.382032 2.465247 3.757457 16 H 4.498274 3.324285 2.149827 2.826333 4.218274 17 H 4.158979 2.832392 2.177487 3.385789 4.585815 18 O 5.153168 4.085651 2.846846 3.177141 4.529617 19 O 5.011444 4.458696 3.587776 3.406559 4.122193 6 7 8 9 10 6 C 0.000000 7 H 2.164401 0.000000 8 H 3.431623 2.502274 0.000000 9 H 2.146961 4.303958 5.025775 0.000000 10 H 1.089532 2.446602 4.302973 2.491143 0.000000 11 C 3.703247 5.322886 4.671651 2.672500 4.594711 12 H 4.591820 6.024581 5.021599 3.660134 5.527319 13 H 4.061906 5.940042 5.614265 2.467084 4.773417 14 S 5.013675 6.211564 5.051541 4.411742 5.928128 15 C 4.206115 4.591962 2.670138 4.646242 5.294076 16 H 4.857005 5.417920 3.558396 4.974492 5.938218 17 H 4.872929 4.922350 2.707655 5.511361 5.934015 18 O 5.322692 6.122895 4.421879 5.131567 6.358085 19 O 4.840781 5.913952 5.045979 4.493133 5.631554 11 12 13 14 15 11 C 0.000000 12 H 1.089695 0.000000 13 H 1.096710 1.805075 0.000000 14 S 2.410000 2.630511 2.804049 0.000000 15 C 2.899706 2.834047 3.972877 3.003312 0.000000 16 H 2.851622 2.384243 3.917637 3.241378 1.095053 17 H 3.827066 3.770785 4.850024 3.278369 1.099305 18 O 2.845146 2.648251 3.637627 1.517124 2.000000 19 O 3.289657 3.836187 3.535477 1.439072 3.664106 16 17 18 19 16 H 0.000000 17 H 1.877107 0.000000 18 O 2.108851 2.098555 0.000000 19 O 4.240424 3.713878 2.546671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921084 0.462864 0.644709 2 6 0 -1.903579 1.338368 0.358553 3 6 0 -0.714970 0.874986 -0.318601 4 6 0 -0.605451 -0.526618 -0.720256 5 6 0 -1.696956 -1.406931 -0.339971 6 6 0 -2.799127 -0.923300 0.312890 7 1 0 -3.844382 0.797804 1.106534 8 1 0 -1.992159 2.400238 0.593843 9 1 0 -1.620741 -2.466888 -0.602634 10 1 0 -3.612671 -1.585908 0.606450 11 6 0 0.507219 -1.033922 -1.351403 12 1 0 1.073121 -0.507815 -2.119779 13 1 0 0.690014 -2.114537 -1.391790 14 16 0 2.188508 -0.415637 0.260767 15 6 0 0.307371 1.760399 -0.602988 16 1 0 0.735483 1.796740 -1.610232 17 1 0 0.674556 2.489429 0.133328 18 8 0 2.126854 1.018712 -0.229648 19 8 0 1.853161 -0.697954 1.631449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8087668 0.7156441 0.6422250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0361517224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999272 -0.037493 -0.001180 -0.006935 Ang= -4.37 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) = 0.180816137295E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0005 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 -0.007451502 0.011298297 0.003094401 2 6 0.005081976 -0.012090000 -0.009223158 3 6 0.006253977 -0.013840697 0.004666969 4 6 0.011892553 0.011891499 0.001612766 5 6 0.005616226 0.003383353 -0.007568242 6 6 -0.008547637 -0.008250779 0.002301722 7 1 0.000453615 0.001233096 -0.000710770 8 1 -0.001343445 -0.001756446 -0.000684893 9 1 -0.000185163 0.003896866 -0.000021077 10 1 0.000588501 -0.001002591 0.001213740 11 6 -0.022092529 -0.006683230 -0.011432575 12 1 0.002708711 0.001659537 -0.006828350 13 1 0.004466939 0.006827004 0.004165833 14 16 0.009139409 0.022293824 0.016773242 15 6 -0.030437211 0.002632546 -0.001279081 16 1 -0.002450837 0.001306606 -0.003928104 17 1 0.012293064 0.006627906 0.010825317 18 8 0.013401456 -0.024003287 -0.009524417 19 8 0.000611899 -0.005423505 0.006546678 ------------------------------------------------------------------- Cartesian Forces: Max 0.030437211 RMS 0.009473423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025372829 RMS 0.005945617 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.21D-02 DEPred=-8.98D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 1.0587D+00 1.5207D+00 Trust test= 1.35D+00 RLast= 5.07D-01 DXMaxT set to 1.06D+00 ITU= 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00974 0.02006 0.02052 0.02064 Eigenvalues --- 0.02090 0.02122 0.02125 0.02145 0.02151 Eigenvalues --- 0.02497 0.03296 0.04494 0.05504 0.08075 Eigenvalues --- 0.10197 0.12404 0.12825 0.15980 0.15988 Eigenvalues --- 0.16002 0.16236 0.16471 0.16747 0.21967 Eigenvalues --- 0.22188 0.23510 0.24489 0.26118 0.30347 Eigenvalues --- 0.31784 0.32446 0.32652 0.33160 0.34409 Eigenvalues --- 0.34866 0.34972 0.35026 0.35148 0.41434 Eigenvalues --- 0.43173 0.44279 0.45741 0.45895 0.49887 Eigenvalues --- 0.56008 0.60621 0.74473 0.911601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20332068D-02 EMin= 2.98198274D-03 Quartic linear search produced a step of 1.53237. Iteration 1 RMS(Cart)= 0.11962682 RMS(Int)= 0.03558011 Iteration 2 RMS(Cart)= 0.06311314 RMS(Int)= 0.00424505 Iteration 3 RMS(Cart)= 0.00295649 RMS(Int)= 0.00364544 Iteration 4 RMS(Cart)= 0.00003199 RMS(Int)= 0.00364543 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00364543 Iteration 1 RMS(Cart)= 0.00128475 RMS(Int)= 0.00019972 Iteration 2 RMS(Cart)= 0.00008142 RMS(Int)= 0.00020554 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00020629 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00020634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59362 -0.01168 -0.05279 -0.01107 -0.06368 2.52994 R2 2.70332 0.00269 0.03837 0.01735 0.05611 2.75942 R3 2.05098 0.00106 0.00291 0.00297 0.00588 2.05686 R4 2.72936 -0.00136 0.03958 0.01279 0.05214 2.78150 R5 2.06212 -0.00180 -0.00619 0.00110 -0.00509 2.05703 R6 2.76302 -0.00968 0.03802 0.00019 0.03523 2.79825 R7 2.61166 0.01395 -0.03461 -0.00808 -0.04550 2.56616 R8 2.74560 -0.00145 0.03221 0.01971 0.05179 2.79739 R9 2.60051 0.00399 -0.04814 0.00462 -0.04313 2.55738 R10 2.58755 -0.01077 -0.04892 -0.00768 -0.05637 2.53118 R11 2.06863 -0.00384 -0.01091 -0.00233 -0.01324 2.05539 R12 2.05892 0.00069 0.00270 0.00247 0.00517 2.06409 R13 2.05923 -0.00578 -0.00659 -0.00862 -0.01521 2.04401 R14 2.07248 -0.00781 -0.01422 -0.01182 -0.02604 2.04644 R15 4.55424 -0.01742 0.00000 0.00000 0.00000 4.55424 R16 2.86695 -0.02537 -0.07337 -0.06346 -0.13659 2.73036 R17 2.71945 -0.00557 -0.00595 -0.01364 -0.01959 2.69986 R18 2.06935 -0.00245 -0.00962 -0.00588 -0.01550 2.05384 R19 2.07739 -0.00525 -0.01920 -0.01868 -0.03789 2.03950 R20 3.77945 -0.01069 0.00000 0.00000 0.00000 3.77945 A1 2.10197 -0.00168 0.00432 -0.00591 -0.00220 2.09978 A2 2.12062 -0.00014 -0.00433 0.01260 0.00855 2.12917 A3 2.06038 0.00183 0.00005 -0.00664 -0.00628 2.05410 A4 2.09810 0.00520 0.01557 0.02414 0.03832 2.13641 A5 2.11251 -0.00176 0.00108 0.00500 0.00662 2.11913 A6 2.07156 -0.00344 -0.01770 -0.02822 -0.04542 2.02614 A7 2.09207 -0.00453 -0.02819 -0.01967 -0.04644 2.04563 A8 2.09405 -0.00532 0.06288 -0.03000 0.03746 2.13151 A9 2.09694 0.00987 -0.03365 0.05005 0.00798 2.10492 A10 2.04052 0.00137 0.00247 0.00106 0.00381 2.04433 A11 2.14116 0.00083 -0.00091 0.01484 0.00846 2.14962 A12 2.09915 -0.00226 -0.00452 -0.01551 -0.01782 2.08133 A13 2.11239 0.00236 -0.00004 0.01280 0.01182 2.12420 A14 2.06187 -0.00185 0.00013 -0.02036 -0.01977 2.04210 A15 2.10883 -0.00052 -0.00010 0.00762 0.00801 2.11684 A16 2.11936 -0.00269 0.00646 -0.01096 -0.00499 2.11437 A17 2.05233 0.00221 0.00111 -0.00466 -0.00331 2.04902 A18 2.11145 0.00048 -0.00757 0.01565 0.00832 2.11977 A19 2.17161 -0.00283 0.00711 0.00141 0.00504 2.17665 A20 2.11168 -0.00030 0.01455 0.00646 0.01753 2.12921 A21 1.94249 0.00255 0.01761 -0.00410 0.00994 1.95243 A22 2.07590 0.01472 0.08828 0.07175 0.16003 2.23593 A23 2.09409 0.00701 -0.00004 0.04948 0.04719 2.14128 A24 2.13427 -0.00530 0.03579 -0.02005 0.02085 2.15511 A25 1.97901 -0.00945 -0.13186 -0.02113 -0.16228 1.81674 A26 2.05274 -0.00208 -0.03419 -0.03173 -0.06855 1.98418 A27 1.39829 0.00088 0.00469 -0.03010 -0.02335 1.37494 A28 1.38679 0.01275 0.09140 0.07150 0.17850 1.56529 A29 2.03524 0.00373 0.12013 -0.02900 0.07646 2.11169 D1 0.03329 0.00080 0.03410 -0.00956 0.02601 0.05930 D2 3.12558 0.00081 0.00200 0.01175 0.01415 3.13973 D3 -3.08585 0.00035 0.03248 -0.01217 0.02148 -3.06437 D4 0.00644 0.00035 0.00038 0.00913 0.00962 0.01606 D5 -0.04387 0.00032 -0.00109 0.01273 0.01261 -0.03125 D6 3.08838 0.00038 -0.00114 0.01539 0.01411 3.10249 D7 3.07603 0.00073 0.00041 0.01551 0.01714 3.09317 D8 -0.07490 0.00079 0.00036 0.01816 0.01863 -0.05628 D9 0.01791 -0.00153 -0.04455 -0.00894 -0.05453 -0.03661 D10 -3.14026 0.00050 -0.00524 0.01759 0.01278 -3.12748 D11 -3.07552 -0.00157 -0.01348 -0.03064 -0.04457 -3.12009 D12 0.04949 0.00046 0.02583 -0.00411 0.02274 0.07223 D13 -0.05753 0.00117 0.02086 0.02417 0.04506 -0.01248 D14 -3.12552 0.00221 0.08624 0.01868 0.10743 -3.01809 D15 3.10067 -0.00072 -0.02087 -0.00164 -0.02147 3.07920 D16 0.03268 0.00032 0.04451 -0.00712 0.04091 0.07359 D17 -2.28706 -0.00312 -0.28224 -0.08569 -0.37065 -2.65771 D18 0.78344 -0.00941 -0.26014 -0.12603 -0.38204 0.40140 D19 2.39170 -0.00180 -0.20821 -0.05824 -0.25961 2.13209 D20 0.83790 -0.00122 -0.24267 -0.05975 -0.30159 0.53630 D21 -2.37479 -0.00751 -0.22057 -0.10010 -0.31298 -2.68777 D22 -0.76652 0.00010 -0.16863 -0.03230 -0.19056 -0.95709 D23 0.04831 -0.00002 0.01322 -0.02111 -0.00888 0.03943 D24 -3.10825 -0.00019 0.01237 -0.01624 -0.00408 -3.11233 D25 3.11817 -0.00090 -0.05043 -0.01442 -0.06759 3.05059 D26 -0.03839 -0.00107 -0.05129 -0.00956 -0.06278 -0.10117 D27 -0.69006 0.00267 0.08710 0.09348 0.18005 -0.51001 D28 2.84066 0.00400 -0.03234 0.08200 0.04845 2.88911 D29 2.52753 0.00359 0.15448 0.08708 0.24277 2.77030 D30 -0.22494 0.00491 0.03505 0.07560 0.11117 -0.11377 D31 0.00106 -0.00058 -0.02341 0.00383 -0.02029 -0.01923 D32 -3.13088 -0.00065 -0.02341 0.00120 -0.02178 3.13053 D33 -3.12517 -0.00039 -0.02253 -0.00093 -0.02506 3.13295 D34 0.02608 -0.00046 -0.02253 -0.00356 -0.02655 -0.00047 D35 -1.34103 0.00837 -0.18997 0.00294 -0.18703 -1.52807 D36 0.03927 0.00933 0.15693 0.08831 0.25719 0.29646 D37 -2.02912 0.00168 0.16331 0.04711 0.21046 -1.81866 D38 2.14693 0.00817 0.23335 0.09365 0.32364 2.47057 Item Value Threshold Converged? Maximum Force 0.025372 0.000450 NO RMS Force 0.005587 0.000300 NO Maximum Displacement 0.669844 0.001800 NO RMS Displacement 0.166118 0.001200 NO Predicted change in Energy=-1.824090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973727 0.526871 -0.641968 2 6 0 1.981677 1.350359 -0.281343 3 6 0 0.754284 0.867940 0.372329 4 6 0 0.627572 -0.592575 0.580940 5 6 0 1.739744 -1.442347 0.098973 6 6 0 2.836793 -0.915557 -0.460571 7 1 0 3.907656 0.897654 -1.060308 8 1 0 2.065187 2.428402 -0.406853 9 1 0 1.631905 -2.516939 0.227956 10 1 0 3.659437 -1.545900 -0.805504 11 6 0 -0.501900 -1.179521 1.040538 12 1 0 -1.217873 -0.706403 1.698944 13 1 0 -0.661712 -2.248416 0.972253 14 16 0 -1.844647 -0.359782 -0.785156 15 6 0 -0.255421 1.706281 0.721214 16 1 0 -0.930988 1.499638 1.547136 17 1 0 -0.417900 2.667590 0.258311 18 8 0 -1.846996 0.982147 -0.249620 19 8 0 -1.383741 -0.797752 -2.064587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338785 0.000000 3 C 2.463952 1.471907 0.000000 4 C 2.872823 2.520342 1.480770 0.000000 5 C 2.439165 2.828847 2.526516 1.480315 0.000000 6 C 1.460224 2.428522 2.865559 2.463680 1.339445 7 H 1.088444 2.126294 3.463682 3.958968 3.394020 8 H 2.120505 1.088532 2.181887 3.488376 3.917201 9 H 3.438319 3.916340 3.499782 2.199195 1.087665 10 H 2.189366 3.387910 3.956492 3.467457 2.124623 11 C 4.221681 3.783625 2.493311 1.353309 2.445525 12 H 4.956849 4.288231 2.850941 2.160684 3.442241 13 H 4.850190 4.637908 3.475145 2.134757 2.679432 14 S 4.901366 4.221275 3.098631 2.834127 3.847271 15 C 3.698199 2.477178 1.357954 2.466595 3.779117 16 H 4.580966 3.442272 2.149268 2.782085 4.229097 17 H 4.110512 2.790035 2.150756 3.438862 4.644609 18 O 4.858044 3.846469 2.677036 3.048453 4.343316 19 O 4.771373 4.372686 3.644756 3.329608 3.853914 6 7 8 9 10 6 C 0.000000 7 H 2.189558 0.000000 8 H 3.432247 2.482919 0.000000 9 H 2.119021 4.300943 5.004709 0.000000 10 H 1.092270 2.469310 4.300654 2.474236 0.000000 11 C 3.670133 5.307768 4.658539 2.646149 4.567147 12 H 4.598648 6.038006 5.003985 3.682809 5.546636 13 H 4.008620 5.908314 5.586638 2.426265 4.725069 14 S 4.725476 5.894561 4.817041 4.214990 5.630473 15 C 4.222847 4.599882 2.679406 4.651977 5.313536 16 H 4.905122 5.529342 3.695637 4.943839 5.990176 17 H 4.893747 4.856116 2.581738 5.575120 5.959016 18 O 5.058030 5.812089 4.173913 4.957261 6.084475 19 O 4.516598 5.646402 5.005122 4.159986 5.251539 11 12 13 14 15 11 C 0.000000 12 H 1.081645 0.000000 13 H 1.082931 1.793097 0.000000 14 S 2.410000 2.585293 2.838091 0.000000 15 C 2.913859 2.775485 3.983431 3.010549 0.000000 16 H 2.760190 2.229791 3.801435 3.119583 1.086848 17 H 3.926729 3.754891 4.973557 3.505625 1.079256 18 O 2.854226 2.654035 3.651631 1.444845 2.000000 19 O 3.250415 3.768292 3.442114 1.428705 3.912030 16 17 18 19 16 H 0.000000 17 H 1.813406 0.000000 18 O 2.082115 2.267383 0.000000 19 O 4.304362 4.282207 2.583941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779305 0.353909 0.754307 2 6 0 -1.832425 1.267613 0.507509 3 6 0 -0.660197 0.981031 -0.335261 4 6 0 -0.533851 -0.392078 -0.874971 5 6 0 -1.589585 -1.362093 -0.506419 6 6 0 -2.640649 -1.007290 0.244241 7 1 0 -3.678133 0.593123 1.319635 8 1 0 -1.918163 2.287771 0.877415 9 1 0 -1.479953 -2.377353 -0.880909 10 1 0 -3.422524 -1.723961 0.505216 11 6 0 0.558895 -0.826665 -1.544662 12 1 0 1.209377 -0.197017 -2.136584 13 1 0 0.737272 -1.878511 -1.730513 14 16 0 2.044064 -0.390700 0.302581 15 6 0 0.305100 1.907160 -0.568770 16 1 0 0.909300 1.910233 -1.472192 17 1 0 0.495011 2.746414 0.082674 18 8 0 1.983469 1.036000 0.082504 19 8 0 1.700892 -1.115878 1.484760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6868268 0.7828178 0.6926031 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6734794415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997791 -0.065875 0.008260 -0.002248 Ang= -7.62 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) = 0.232983346899E-02 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0001 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 0.010634124 -0.015415540 -0.002430018 2 6 -0.021179106 0.007412396 0.007145961 3 6 0.019476150 -0.021284960 -0.000641178 4 6 0.023814613 0.012442058 -0.009430782 5 6 -0.017600893 0.002551890 0.006700825 6 6 0.012723193 0.010222317 -0.007530580 7 1 -0.000286023 -0.000854699 -0.001001025 8 1 -0.000805066 0.001491919 -0.000834840 9 1 -0.001170906 -0.000540956 0.000978044 10 1 0.000091757 0.001246440 0.000287331 11 6 -0.016704034 -0.005913650 -0.001586792 12 1 -0.000016657 0.001747818 -0.000546999 13 1 0.002218268 -0.000796807 0.003668193 14 16 -0.002491103 -0.008763399 -0.005811941 15 6 -0.011520631 0.005557389 0.003500567 16 1 -0.001111413 0.000160447 0.001152491 17 1 0.005722001 0.006314141 0.003734383 18 8 -0.001693055 0.005515052 -0.002772876 19 8 -0.000101219 -0.001091855 0.005419238 ------------------------------------------------------------------- Cartesian Forces: Max 0.023814613 RMS 0.008419904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014848216 RMS 0.004701439 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.58D-02 DEPred=-1.82D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.7804D+00 3.1693D+00 Trust test= 8.64D-01 RLast= 1.06D+00 DXMaxT set to 1.78D+00 ITU= 1 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01161 0.01997 0.02058 0.02070 Eigenvalues --- 0.02098 0.02120 0.02129 0.02145 0.02159 Eigenvalues --- 0.02503 0.03077 0.04642 0.04978 0.08321 Eigenvalues --- 0.09927 0.12037 0.12517 0.15967 0.15992 Eigenvalues --- 0.16007 0.16233 0.16531 0.16761 0.21989 Eigenvalues --- 0.22290 0.23392 0.24432 0.25921 0.30517 Eigenvalues --- 0.31512 0.32460 0.32648 0.33104 0.34134 Eigenvalues --- 0.34865 0.34974 0.35074 0.35180 0.41470 Eigenvalues --- 0.43883 0.45726 0.45880 0.47223 0.52755 Eigenvalues --- 0.55183 0.57398 0.74281 0.911361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.79202221D-03 EMin= 3.52124636D-03 Quartic linear search produced a step of 0.09831. Iteration 1 RMS(Cart)= 0.06679209 RMS(Int)= 0.00467114 Iteration 2 RMS(Cart)= 0.00584899 RMS(Int)= 0.00120871 Iteration 3 RMS(Cart)= 0.00007918 RMS(Int)= 0.00120821 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00120821 Iteration 1 RMS(Cart)= 0.00050007 RMS(Int)= 0.00007777 Iteration 2 RMS(Cart)= 0.00003276 RMS(Int)= 0.00008012 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00008043 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 0.01475 -0.00626 0.03503 0.02890 2.55884 R2 2.75942 -0.00830 0.00552 -0.00830 -0.00255 2.75687 R3 2.05686 -0.00015 0.00058 -0.00105 -0.00047 2.05639 R4 2.78150 -0.00926 0.00513 -0.00864 -0.00362 2.77788 R5 2.05703 0.00151 -0.00050 0.00642 0.00592 2.06295 R6 2.79825 -0.01331 0.00346 -0.01652 -0.01419 2.78405 R7 2.56616 0.01485 -0.00447 0.00755 0.00209 2.56826 R8 2.79739 -0.00891 0.00509 -0.00778 -0.00280 2.79459 R9 2.55738 0.01472 -0.00424 0.02325 0.01915 2.57653 R10 2.53118 0.01341 -0.00554 0.03257 0.02714 2.55832 R11 2.05539 0.00077 -0.00130 0.00592 0.00461 2.06000 R12 2.06409 -0.00074 0.00051 -0.00222 -0.00171 2.06238 R13 2.04401 0.00044 -0.00150 0.00826 0.00676 2.05077 R14 2.04644 0.00023 -0.00256 0.00814 0.00558 2.05203 R15 4.55424 -0.00101 0.00000 0.00000 0.00000 4.55424 R16 2.73036 0.00926 -0.01343 0.01262 -0.00067 2.72969 R17 2.69986 -0.00455 -0.00193 -0.00512 -0.00704 2.69282 R18 2.05384 0.00154 -0.00152 0.00569 0.00417 2.05801 R19 2.03950 0.00316 -0.00372 0.01139 0.00767 2.04717 R20 3.77945 0.00721 0.00000 0.00000 0.00000 3.77945 A1 2.09978 -0.00253 -0.00022 -0.00089 -0.00115 2.09862 A2 2.12917 0.00206 0.00084 0.00984 0.01068 2.13985 A3 2.05410 0.00048 -0.00062 -0.00880 -0.00942 2.04469 A4 2.13641 -0.00059 0.00377 -0.00909 -0.00580 2.13062 A5 2.11913 0.00087 0.00065 0.00981 0.01056 2.12969 A6 2.02614 -0.00025 -0.00447 0.00064 -0.00374 2.02240 A7 2.04563 0.00332 -0.00457 0.01285 0.00874 2.05437 A8 2.13151 -0.00871 0.00368 -0.00252 0.00305 2.13456 A9 2.10492 0.00534 0.00078 -0.01093 -0.01289 2.09203 A10 2.04433 0.00268 0.00037 0.00410 0.00466 2.04899 A11 2.14962 -0.00356 0.00083 -0.02040 -0.02116 2.12847 A12 2.08133 0.00085 -0.00175 0.01848 0.01783 2.09916 A13 2.12420 0.00051 0.00116 -0.00303 -0.00224 2.12196 A14 2.04210 -0.00168 -0.00194 -0.00679 -0.00856 2.03354 A15 2.11684 0.00118 0.00079 0.00988 0.01084 2.12768 A16 2.11437 -0.00337 -0.00049 -0.00286 -0.00338 2.11099 A17 2.04902 0.00068 -0.00033 -0.00852 -0.00883 2.04019 A18 2.11977 0.00268 0.00082 0.01137 0.01220 2.13197 A19 2.17665 -0.00188 0.00050 -0.00818 -0.00812 2.16853 A20 2.12921 0.00015 0.00172 0.00332 0.00460 2.13381 A21 1.95243 0.00109 0.00098 -0.00589 -0.00537 1.94706 A22 2.23593 0.00622 0.01573 0.02215 0.03788 2.27381 A23 2.14128 0.00453 0.00464 0.01194 0.01659 2.15787 A24 2.15511 -0.00509 0.00205 -0.01073 -0.00818 2.14694 A25 1.81674 -0.00046 -0.01595 -0.02001 -0.04026 1.77648 A26 1.98418 0.00024 -0.00674 -0.00193 -0.00909 1.97509 A27 1.37494 -0.00061 -0.00230 0.01132 0.00956 1.38450 A28 1.56529 0.00588 0.01755 0.02072 0.04252 1.60781 A29 2.11169 0.00229 0.00752 0.01714 0.01862 2.13031 D1 0.05930 -0.00017 0.00256 -0.01732 -0.01443 0.04486 D2 3.13973 0.00032 0.00139 0.01037 0.01194 -3.13152 D3 -3.06437 -0.00047 0.00211 -0.02725 -0.02497 -3.08934 D4 0.01606 0.00002 0.00095 0.00044 0.00141 0.01747 D5 -0.03125 0.00056 0.00124 0.00597 0.00744 -0.02381 D6 3.10249 0.00032 0.00139 0.00460 0.00590 3.10839 D7 3.09317 0.00087 0.00168 0.01566 0.01761 3.11078 D8 -0.05628 0.00063 0.00183 0.01430 0.01607 -0.04020 D9 -0.03661 -0.00069 -0.00536 0.01059 0.00460 -0.03202 D10 -3.12748 0.00025 0.00126 0.02426 0.02574 -3.10174 D11 -3.12009 -0.00119 -0.00438 -0.01604 -0.02074 -3.14083 D12 0.07223 -0.00026 0.00224 -0.00238 0.00040 0.07263 D13 -0.01248 0.00107 0.00443 0.00635 0.01132 -0.00116 D14 -3.01809 0.00120 0.01056 -0.01393 -0.00197 -3.02006 D15 3.07920 -0.00029 -0.00211 -0.00685 -0.00881 3.07039 D16 0.07359 -0.00016 0.00402 -0.02712 -0.02210 0.05149 D17 -2.65771 0.00008 -0.03644 -0.07413 -0.11115 -2.76886 D18 0.40140 -0.00500 -0.03756 -0.08555 -0.12171 0.27969 D19 2.13209 0.00019 -0.02552 -0.07769 -0.09999 2.03210 D20 0.53630 0.00113 -0.02965 -0.06069 -0.09019 0.44611 D21 -2.68777 -0.00396 -0.03077 -0.07211 -0.10076 -2.78853 D22 -0.95709 0.00124 -0.01873 -0.06426 -0.07903 -1.03612 D23 0.03943 -0.00069 -0.00087 -0.01712 -0.01824 0.02118 D24 -3.11233 -0.00028 -0.00040 -0.00990 -0.01038 -3.12271 D25 3.05059 -0.00118 -0.00664 -0.00079 -0.00834 3.04225 D26 -0.10117 -0.00077 -0.00617 0.00643 -0.00048 -0.10165 D27 -0.51001 0.00077 0.01770 -0.01072 0.00663 -0.50338 D28 2.88911 0.00386 0.00476 0.04473 0.04905 2.93815 D29 2.77030 0.00078 0.02387 -0.03026 -0.00594 2.76436 D30 -0.11377 0.00387 0.01093 0.02520 0.03647 -0.07729 D31 -0.01923 0.00007 -0.00199 0.01171 0.00943 -0.00980 D32 3.13053 0.00033 -0.00214 0.01323 0.01115 -3.14150 D33 3.13295 -0.00034 -0.00246 0.00429 0.00126 3.13422 D34 -0.00047 -0.00008 -0.00261 0.00580 0.00299 0.00252 D35 -1.52807 0.00453 -0.01839 -0.11675 -0.13513 -1.66320 D36 0.29646 0.00803 0.02528 0.18448 0.21156 0.50802 D37 -1.81866 0.00342 0.02069 0.16856 0.18961 -1.62906 D38 2.47057 0.00441 0.03182 0.17618 0.20823 2.67880 Item Value Threshold Converged? Maximum Force 0.014966 0.000450 NO RMS Force 0.004688 0.000300 NO Maximum Displacement 0.329892 0.001800 NO RMS Displacement 0.066831 0.001200 NO Predicted change in Energy=-3.763669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975108 0.534693 -0.651811 2 6 0 1.982334 1.365344 -0.254385 3 6 0 0.763648 0.868132 0.400179 4 6 0 0.628087 -0.587796 0.580149 5 6 0 1.730799 -1.440207 0.085807 6 6 0 2.835632 -0.908217 -0.487885 7 1 0 3.901102 0.897061 -1.093844 8 1 0 2.052085 2.448442 -0.371698 9 1 0 1.607329 -2.516164 0.209922 10 1 0 3.654800 -1.528353 -0.855950 11 6 0 -0.521294 -1.153164 1.047322 12 1 0 -1.217222 -0.657992 1.716797 13 1 0 -0.697512 -2.223983 1.009377 14 16 0 -1.826660 -0.357470 -0.815738 15 6 0 -0.255356 1.692286 0.759972 16 1 0 -0.995177 1.441129 1.518669 17 1 0 -0.362033 2.700384 0.377969 18 8 0 -1.749108 1.019888 -0.387454 19 8 0 -1.389752 -0.972323 -2.024716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354079 0.000000 3 C 2.471522 1.469990 0.000000 4 C 2.878579 2.518966 1.473258 0.000000 5 C 2.447982 2.837273 2.522428 1.478835 0.000000 6 C 1.458874 2.439614 2.870051 2.473181 1.353806 7 H 1.088195 2.146077 3.475134 3.964805 3.400678 8 H 2.143099 1.091664 2.180194 3.486047 3.928630 9 H 3.452699 3.927126 3.493058 2.194217 1.090106 10 H 2.181700 3.395955 3.959768 3.479659 2.143935 11 C 4.238012 3.782259 2.481030 1.363440 2.465528 12 H 4.960689 4.268092 2.826019 2.168424 3.458731 13 H 4.884463 4.654239 3.473800 2.149083 2.713666 14 S 4.886697 4.218014 3.112917 2.833255 3.826306 15 C 3.710668 2.478522 1.359063 2.451853 3.769858 16 H 4.614735 3.466272 2.161668 2.762669 4.217361 17 H 4.109401 2.770968 2.150535 3.439962 4.648635 18 O 4.756419 3.749761 2.637676 3.028523 4.287866 19 O 4.817465 4.468750 3.728877 3.317357 3.796190 6 7 8 9 10 6 C 0.000000 7 H 2.182072 0.000000 8 H 3.448856 2.519354 0.000000 9 H 2.140364 4.314082 5.018307 0.000000 10 H 1.091365 2.449468 4.314870 2.510775 0.000000 11 C 3.699434 5.324059 4.648383 2.662713 4.604669 12 H 4.620483 6.042775 4.969921 3.701562 5.577917 13 H 4.056617 5.942365 5.594570 2.456988 4.786018 14 S 4.706142 5.870132 4.807804 4.183804 5.605265 15 C 4.227762 4.620082 2.678943 4.634998 5.317241 16 H 4.921461 5.576269 3.724778 4.913860 6.006574 17 H 4.898649 4.857214 2.540362 5.578441 5.961521 18 O 4.974687 5.695520 4.060798 4.911841 5.992933 19 O 4.496646 5.688080 5.126436 4.044694 5.207946 11 12 13 14 15 11 C 0.000000 12 H 1.085223 0.000000 13 H 1.085885 1.795235 0.000000 14 S 2.410000 2.622110 2.844273 0.000000 15 C 2.872261 2.713763 3.949034 3.025452 0.000000 16 H 2.679009 2.120110 3.712281 3.061990 1.089053 17 H 3.914490 3.715172 4.976004 3.594516 1.083313 18 O 2.878934 2.743366 3.685063 1.444492 2.000000 19 O 3.197552 3.758656 3.354336 1.424977 4.017647 16 17 18 19 16 H 0.000000 17 H 1.813227 0.000000 18 O 2.092644 2.309528 0.000000 19 O 4.305348 4.507536 2.603587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775381 0.282584 0.779786 2 6 0 -1.853270 1.240949 0.525278 3 6 0 -0.687323 0.993556 -0.335091 4 6 0 -0.521741 -0.360424 -0.891699 5 6 0 -1.543202 -1.370355 -0.540116 6 6 0 -2.604794 -1.062628 0.241625 7 1 0 -3.666105 0.469555 1.376294 8 1 0 -1.947105 2.254120 0.920764 9 1 0 -1.396814 -2.371893 -0.944869 10 1 0 -3.363955 -1.800432 0.506951 11 6 0 0.595495 -0.724663 -1.583134 12 1 0 1.207236 -0.038806 -2.160265 13 1 0 0.809746 -1.758991 -1.834944 14 16 0 2.046737 -0.350501 0.304192 15 6 0 0.264710 1.937663 -0.557229 16 1 0 0.936157 1.927248 -1.414601 17 1 0 0.374274 2.821779 0.059134 18 8 0 1.883064 1.083664 0.249999 19 8 0 1.748413 -1.272995 1.348495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615740 0.7931491 0.6927856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5915417159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 -0.023564 0.000482 -0.009287 Ang= -2.90 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) = -0.182791974970E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9999 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 -0.003266377 -0.005418272 0.002298321 2 6 -0.007404144 -0.002445750 0.002461605 3 6 0.018496613 -0.017258145 -0.001048847 4 6 0.015927165 0.004527705 -0.005952778 5 6 -0.006578670 0.007555035 0.000769516 6 6 -0.001893581 0.005657750 0.000088220 7 1 -0.001408109 0.000653878 -0.000169841 8 1 0.000763520 -0.001218964 -0.000612444 9 1 0.000509113 0.001293748 -0.000041239 10 1 -0.001116444 -0.000045584 0.001153082 11 6 -0.008899684 -0.004907316 -0.003044341 12 1 0.000974840 0.000991096 -0.002874654 13 1 0.002703190 0.001447264 0.002244262 14 16 -0.001879304 -0.008375979 -0.000961391 15 6 -0.011547868 0.009151557 0.000873677 16 1 0.001382608 0.000599045 0.001111809 17 1 0.003975096 0.002954287 0.003450924 18 8 -0.001212148 0.005173394 -0.002643250 19 8 0.000474182 -0.000334748 0.002897367 ------------------------------------------------------------------- Cartesian Forces: Max 0.018496613 RMS 0.005496993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014281688 RMS 0.003574734 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.16D-03 DEPred=-3.76D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 2.9943D+00 1.4139D+00 Trust test= 1.10D+00 RLast= 4.71D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.01103 0.01930 0.02056 0.02071 Eigenvalues --- 0.02092 0.02107 0.02129 0.02140 0.02159 Eigenvalues --- 0.02526 0.03086 0.04233 0.04729 0.08333 Eigenvalues --- 0.09911 0.11919 0.12433 0.15905 0.15974 Eigenvalues --- 0.16000 0.16234 0.16647 0.16765 0.21465 Eigenvalues --- 0.22047 0.22626 0.23822 0.25053 0.26931 Eigenvalues --- 0.31056 0.32425 0.32640 0.32737 0.33515 Eigenvalues --- 0.34872 0.34890 0.34989 0.35171 0.39958 Eigenvalues --- 0.41512 0.44037 0.45885 0.46160 0.49894 Eigenvalues --- 0.56378 0.60926 0.76822 0.921041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.39173144D-03 EMin= 5.53125677D-03 Quartic linear search produced a step of 0.52114. Iteration 1 RMS(Cart)= 0.07331344 RMS(Int)= 0.00431585 Iteration 2 RMS(Cart)= 0.00459687 RMS(Int)= 0.00107318 Iteration 3 RMS(Cart)= 0.00002861 RMS(Int)= 0.00107314 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00107314 Iteration 1 RMS(Cart)= 0.00041330 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00002498 RMS(Int)= 0.00006301 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00006322 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 -0.00511 0.01506 -0.00895 0.00625 2.56509 R2 2.75687 -0.00822 -0.00133 -0.02096 -0.02205 2.73482 R3 2.05639 -0.00091 -0.00025 -0.00390 -0.00414 2.05225 R4 2.77788 -0.01005 -0.00189 -0.02374 -0.02573 2.75215 R5 2.06295 -0.00109 0.00308 -0.00132 0.00177 2.06471 R6 2.78405 -0.00840 -0.00740 -0.02716 -0.03554 2.74851 R7 2.56826 0.01428 0.00109 0.03065 0.03083 2.59908 R8 2.79459 -0.01212 -0.00146 -0.03042 -0.03201 2.76259 R9 2.57653 0.00405 0.00998 0.01480 0.02498 2.60150 R10 2.55832 -0.00515 0.01414 -0.00889 0.00536 2.56368 R11 2.06000 -0.00134 0.00240 -0.00249 -0.00008 2.05992 R12 2.06238 -0.00120 -0.00089 -0.00544 -0.00633 2.05605 R13 2.05077 -0.00195 0.00352 -0.00783 -0.00430 2.04647 R14 2.05203 -0.00194 0.00291 -0.00883 -0.00592 2.04610 R15 4.55424 -0.00216 0.00000 0.00000 0.00000 4.55424 R16 2.72969 0.00769 -0.00035 0.00263 0.00246 2.73216 R17 2.69282 -0.00217 -0.00367 -0.00848 -0.01215 2.68067 R18 2.05801 -0.00030 0.00217 -0.00474 -0.00256 2.05545 R19 2.04717 0.00114 0.00400 0.00018 0.00417 2.05134 R20 3.77945 0.00514 0.00000 0.00000 0.00000 3.77945 A1 2.09862 -0.00047 -0.00060 -0.00193 -0.00263 2.09599 A2 2.13985 -0.00086 0.00557 -0.00122 0.00437 2.14423 A3 2.04469 0.00133 -0.00491 0.00315 -0.00173 2.04296 A4 2.13062 -0.00005 -0.00302 0.00377 0.00019 2.13081 A5 2.12969 -0.00110 0.00550 -0.00599 -0.00038 2.12930 A6 2.02240 0.00114 -0.00195 0.00244 0.00061 2.02301 A7 2.05437 0.00010 0.00455 -0.00330 0.00141 2.05578 A8 2.13456 -0.00818 0.00159 -0.05243 -0.04901 2.08556 A9 2.09203 0.00802 -0.00672 0.05421 0.04482 2.13685 A10 2.04899 0.00081 0.00243 0.00441 0.00688 2.05588 A11 2.12847 0.00143 -0.01103 0.01048 -0.00178 2.12669 A12 2.09916 -0.00232 0.00929 -0.01559 -0.00522 2.09394 A13 2.12196 0.00048 -0.00117 0.00438 0.00269 2.12465 A14 2.03354 0.00004 -0.00446 -0.00638 -0.01061 2.02294 A15 2.12768 -0.00052 0.00565 0.00201 0.00787 2.13555 A16 2.11099 -0.00087 -0.00176 -0.00665 -0.00854 2.10244 A17 2.04019 0.00139 -0.00460 0.00434 -0.00020 2.03999 A18 2.13197 -0.00052 0.00636 0.00230 0.00872 2.14069 A19 2.16853 -0.00112 -0.00423 -0.01140 -0.01599 2.15254 A20 2.13381 -0.00094 0.00240 -0.00373 -0.00169 2.13212 A21 1.94706 0.00172 -0.00280 0.01054 0.00736 1.95442 A22 2.27381 0.00295 0.01974 0.04534 0.06508 2.33889 A23 2.15787 0.00279 0.00865 0.01936 0.02710 2.18497 A24 2.14694 -0.00358 -0.00426 -0.01884 -0.02405 2.12289 A25 1.77648 -0.00020 -0.02098 0.00913 -0.01572 1.76076 A26 1.97509 0.00047 -0.00474 -0.00738 -0.01387 1.96122 A27 1.38450 -0.00056 0.00498 -0.00301 0.00257 1.38706 A28 1.60781 0.00508 0.02216 0.07418 0.10014 1.70795 A29 2.13031 -0.00197 0.00970 0.01600 0.02055 2.15086 D1 0.04486 -0.00004 -0.00752 -0.01593 -0.02344 0.02142 D2 -3.13152 -0.00014 0.00622 -0.00767 -0.00166 -3.13318 D3 -3.08934 -0.00008 -0.01301 -0.01669 -0.02968 -3.11901 D4 0.01747 -0.00018 0.00073 -0.00842 -0.00789 0.00958 D5 -0.02381 0.00059 0.00388 0.02463 0.02863 0.00482 D6 3.10839 0.00034 0.00308 0.02288 0.02582 3.13421 D7 3.11078 0.00062 0.00918 0.02533 0.03454 -3.13787 D8 -0.04020 0.00037 0.00838 0.02357 0.03173 -0.00847 D9 -0.03202 -0.00083 0.00240 -0.01413 -0.01211 -0.04413 D10 -3.10174 -0.00035 0.01341 0.00798 0.02071 -3.08103 D11 -3.14083 -0.00069 -0.01081 -0.02175 -0.03263 3.10972 D12 0.07263 -0.00021 0.00021 0.00036 0.00019 0.07282 D13 -0.00116 0.00113 0.00590 0.03505 0.04156 0.04040 D14 -3.02006 0.00209 -0.00102 0.04264 0.04292 -2.97713 D15 3.07039 -0.00002 -0.00459 0.00899 0.00363 3.07402 D16 0.05149 0.00093 -0.01152 0.01658 0.00499 0.05648 D17 -2.76886 0.00156 -0.05792 0.01853 -0.03996 -2.80882 D18 0.27969 -0.00301 -0.06343 -0.07862 -0.14056 0.13913 D19 2.03210 0.00195 -0.05211 0.01333 -0.03634 1.99577 D20 0.44611 0.00238 -0.04700 0.04352 -0.00358 0.44253 D21 -2.78853 -0.00218 -0.05251 -0.05363 -0.10418 -2.89271 D22 -1.03612 0.00277 -0.04119 0.03832 0.00004 -1.03607 D23 0.02118 -0.00063 -0.00951 -0.02788 -0.03772 -0.01653 D24 -3.12271 -0.00033 -0.00541 -0.01978 -0.02536 3.13511 D25 3.04225 -0.00130 -0.00435 -0.03344 -0.03883 3.00342 D26 -0.10165 -0.00100 -0.00025 -0.02534 -0.02647 -0.12812 D27 -0.50338 0.00124 0.00346 0.03733 0.04046 -0.46292 D28 2.93815 0.00242 0.02556 0.05552 0.08066 3.01882 D29 2.76436 0.00200 -0.00310 0.04369 0.04101 2.80538 D30 -0.07729 0.00318 0.01901 0.06189 0.08122 0.00393 D31 -0.00980 -0.00021 0.00492 -0.00165 0.00298 -0.00682 D32 -3.14150 0.00003 0.00581 0.00019 0.00601 -3.13549 D33 3.13422 -0.00053 0.00066 -0.01017 -0.01015 3.12407 D34 0.00252 -0.00028 0.00156 -0.00833 -0.00712 -0.00460 D35 -1.66320 0.00345 -0.07042 -0.02375 -0.09417 -1.75737 D36 0.50802 0.00569 0.11025 -0.01408 0.09635 0.60436 D37 -1.62906 0.00288 0.09881 -0.03272 0.06684 -1.56221 D38 2.67880 0.00334 0.10852 -0.01130 0.09762 2.77642 Item Value Threshold Converged? Maximum Force 0.014390 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.317542 0.001800 NO RMS Displacement 0.071593 0.001200 NO Predicted change in Energy=-2.897411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972127 0.540307 -0.644162 2 6 0 1.970489 1.356021 -0.227238 3 6 0 0.772701 0.840927 0.421612 4 6 0 0.646569 -0.600818 0.566150 5 6 0 1.753689 -1.432356 0.097138 6 6 0 2.859607 -0.892416 -0.473725 7 1 0 3.879434 0.912473 -1.110731 8 1 0 2.019326 2.440890 -0.347438 9 1 0 1.629532 -2.507627 0.226046 10 1 0 3.689603 -1.497267 -0.832938 11 6 0 -0.524117 -1.188865 0.989092 12 1 0 -1.250514 -0.685598 1.615065 13 1 0 -0.661160 -2.262904 0.992461 14 16 0 -1.884536 -0.323392 -0.802085 15 6 0 -0.240969 1.707466 0.758123 16 1 0 -1.024050 1.504012 1.485085 17 1 0 -0.231341 2.745556 0.440891 18 8 0 -1.701795 1.066450 -0.448147 19 8 0 -1.557788 -1.101171 -1.942512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357385 0.000000 3 C 2.462463 1.456375 0.000000 4 C 2.859238 2.492278 1.454451 0.000000 5 C 2.434239 2.815541 2.497086 1.461897 0.000000 6 C 1.447206 2.430382 2.856796 2.462500 1.356641 7 H 1.086001 2.149736 3.464821 3.943779 3.387619 8 H 2.146647 1.092600 2.169193 3.459927 3.907717 9 H 3.442343 3.905060 3.461967 2.172051 1.090064 10 H 2.168436 3.385776 3.943268 3.467150 2.148724 11 C 4.228626 3.765497 2.474636 1.376657 2.458306 12 H 4.943445 4.235228 2.801429 2.169408 3.447751 13 H 4.872095 4.637873 3.466351 2.157412 2.706088 14 S 4.935392 4.244066 3.148647 2.890592 3.908335 15 C 3.694950 2.446426 1.375375 2.480474 3.778101 16 H 4.629455 3.452711 2.190655 2.840021 4.273697 17 H 4.037657 2.687984 2.153156 3.461882 4.638260 18 O 4.707525 3.690301 2.632578 3.053422 4.299039 19 O 4.990020 4.629114 3.846038 3.376822 3.903299 6 7 8 9 10 6 C 0.000000 7 H 2.168743 0.000000 8 H 3.439906 2.525604 0.000000 9 H 2.147480 4.306520 4.996863 0.000000 10 H 1.088013 2.433116 4.305185 2.527086 0.000000 11 C 3.698283 5.311886 4.629313 2.638100 4.601124 12 H 4.615074 6.024961 4.931349 3.680193 5.572816 13 H 4.052621 5.926502 5.577277 2.427870 4.779897 14 S 4.789415 5.903047 4.805008 4.263403 5.696486 15 C 4.229705 4.593730 2.620899 4.642078 5.315185 16 H 4.966144 5.579635 3.673965 4.971913 6.049746 17 H 4.860588 4.760903 2.404119 5.577179 5.915910 18 O 4.964291 5.622530 3.968119 4.932169 5.982297 19 O 4.659860 5.857474 5.280739 4.103629 5.378026 11 12 13 14 15 11 C 0.000000 12 H 1.082946 0.000000 13 H 1.082752 1.795235 0.000000 14 S 2.410000 2.525033 2.911829 0.000000 15 C 2.919290 2.735011 3.999414 3.043016 0.000000 16 H 2.783439 2.205125 3.816284 3.051391 1.087695 17 H 3.983203 3.766990 5.057039 3.700876 1.085522 18 O 2.922161 2.744116 3.773972 1.445796 2.000000 19 O 3.109738 3.594924 3.281407 1.418548 4.112893 16 17 18 19 16 H 0.000000 17 H 1.805590 0.000000 18 O 2.094799 2.402502 0.000000 19 O 4.338234 4.715652 2.636749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785731 0.270388 0.796623 2 6 0 -1.872808 1.225672 0.485980 3 6 0 -0.729901 0.952895 -0.374476 4 6 0 -0.555015 -0.407428 -0.858586 5 6 0 -1.566365 -1.397030 -0.491158 6 6 0 -2.627564 -1.076285 0.290796 7 1 0 -3.653339 0.465102 1.420115 8 1 0 -1.957414 2.249868 0.856976 9 1 0 -1.408329 -2.404771 -0.875506 10 1 0 -3.385781 -1.801860 0.577886 11 6 0 0.588632 -0.803705 -1.514498 12 1 0 1.219791 -0.124086 -2.073539 13 1 0 0.772946 -1.837553 -1.778199 14 16 0 2.093708 -0.271248 0.290865 15 6 0 0.201343 1.940353 -0.596670 16 1 0 0.909870 1.959577 -1.421716 17 1 0 0.179037 2.877525 -0.049341 18 8 0 1.811202 1.146669 0.285611 19 8 0 1.927342 -1.305791 1.247066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6773838 0.7815483 0.6728939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9622643222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.008577 -0.007218 -0.009757 Ang= 1.70 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) = -0.391643595430E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 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 -0.003023225 0.002009533 0.001983335 2 6 0.002937156 0.000447900 -0.002504526 3 6 0.000497885 0.000657675 0.001518934 4 6 -0.005779864 -0.002699634 0.001361484 5 6 0.000687810 0.000387637 -0.002117874 6 6 -0.004023214 -0.000555706 0.001423877 7 1 -0.000340942 0.002072683 -0.000187944 8 1 0.002048837 -0.001185753 -0.000856628 9 1 0.002149802 0.000204633 -0.000566186 10 1 -0.000314931 -0.001997990 0.000826397 11 6 -0.001246911 0.004778635 -0.002994016 12 1 0.001519371 -0.000037695 0.000484976 13 1 0.001121672 0.001361772 -0.000684482 14 16 -0.000067978 -0.007087885 0.003799896 15 6 -0.002736928 -0.000463649 0.000916742 16 1 0.002626738 -0.001707799 0.000580375 17 1 0.000738782 -0.000087439 0.000342096 18 8 0.001966929 0.003728381 -0.001921728 19 8 0.001239011 0.000174701 -0.001404726 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087885 RMS 0.002178267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006205154 RMS 0.002137224 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.09D-03 DEPred=-2.90D-03 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.9943D+00 1.0564D+00 Trust test= 7.21D-01 RLast= 3.52D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.01180 0.01946 0.02052 0.02073 Eigenvalues --- 0.02096 0.02101 0.02128 0.02136 0.02161 Eigenvalues --- 0.02544 0.03087 0.04679 0.04840 0.08507 Eigenvalues --- 0.09629 0.11709 0.12569 0.15739 0.15989 Eigenvalues --- 0.16000 0.16239 0.16386 0.16818 0.21817 Eigenvalues --- 0.22041 0.23617 0.23828 0.25883 0.30759 Eigenvalues --- 0.31295 0.32409 0.32633 0.33296 0.34565 Eigenvalues --- 0.34882 0.34891 0.34990 0.35197 0.39727 Eigenvalues --- 0.41557 0.44040 0.45966 0.46152 0.49741 Eigenvalues --- 0.57834 0.61774 0.72363 0.917271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52080984D-03 EMin= 4.81152403D-03 Quartic linear search produced a step of -0.19112. Iteration 1 RMS(Cart)= 0.05425815 RMS(Int)= 0.00194807 Iteration 2 RMS(Cart)= 0.00216899 RMS(Int)= 0.00052808 Iteration 3 RMS(Cart)= 0.00001150 RMS(Int)= 0.00052806 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052806 Iteration 1 RMS(Cart)= 0.00021818 RMS(Int)= 0.00003324 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00003422 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56509 -0.00491 -0.00119 -0.00725 -0.00842 2.55667 R2 2.73482 0.00215 0.00421 -0.00387 0.00046 2.73528 R3 2.05225 0.00051 0.00079 -0.00122 -0.00042 2.05182 R4 2.75215 0.00172 0.00492 -0.00349 0.00136 2.75351 R5 2.06471 -0.00099 -0.00034 -0.00133 -0.00167 2.06304 R6 2.74851 -0.00126 0.00679 -0.00695 -0.00062 2.74789 R7 2.59908 -0.00315 -0.00589 -0.00644 -0.01277 2.58631 R8 2.76259 -0.00037 0.00612 -0.00829 -0.00220 2.76039 R9 2.60150 -0.00530 -0.00477 -0.00568 -0.01038 2.59112 R10 2.56368 -0.00391 -0.00102 -0.00550 -0.00645 2.55723 R11 2.05992 -0.00051 0.00002 0.00068 0.00069 2.06062 R12 2.05605 0.00060 0.00121 -0.00130 -0.00009 2.05596 R13 2.04647 -0.00076 0.00082 0.00160 0.00242 2.04890 R14 2.04610 -0.00149 0.00113 0.00106 0.00220 2.04830 R15 4.55424 -0.00540 0.00000 0.00000 0.00000 4.55424 R16 2.73216 0.00541 -0.00047 0.01089 0.01051 2.74267 R17 2.68067 0.00132 0.00232 -0.00232 0.00000 2.68067 R18 2.05545 -0.00118 0.00049 -0.00101 -0.00052 2.05493 R19 2.05134 -0.00018 -0.00080 0.00447 0.00368 2.05502 R20 3.77945 0.00247 0.00000 0.00000 0.00000 3.77945 A1 2.09599 0.00032 0.00050 0.00309 0.00361 2.09961 A2 2.14423 -0.00225 -0.00084 -0.00996 -0.01081 2.13342 A3 2.04296 0.00193 0.00033 0.00687 0.00719 2.05015 A4 2.13081 -0.00191 -0.00004 -0.01182 -0.01201 2.11880 A5 2.12930 -0.00143 0.00007 -0.00773 -0.00757 2.12173 A6 2.02301 0.00334 -0.00012 0.01965 0.01962 2.04263 A7 2.05578 0.00181 -0.00027 0.01092 0.01088 2.06666 A8 2.08556 0.00433 0.00937 0.00990 0.02015 2.10570 A9 2.13685 -0.00621 -0.00857 -0.02272 -0.03240 2.10445 A10 2.05588 -0.00093 -0.00132 -0.00202 -0.00327 2.05261 A11 2.12669 -0.00159 0.00034 -0.00946 -0.00984 2.11685 A12 2.09394 0.00260 0.00100 0.01388 0.01528 2.10922 A13 2.12465 -0.00067 -0.00051 -0.00546 -0.00610 2.11856 A14 2.02294 0.00253 0.00203 0.01329 0.01529 2.03823 A15 2.13555 -0.00185 -0.00150 -0.00767 -0.00919 2.12636 A16 2.10244 0.00139 0.00163 0.00559 0.00727 2.10971 A17 2.03999 0.00141 0.00004 0.00544 0.00543 2.04541 A18 2.14069 -0.00280 -0.00167 -0.01091 -0.01263 2.12806 A19 2.15254 -0.00053 0.00306 -0.00005 0.00301 2.15554 A20 2.13212 -0.00108 0.00032 -0.00239 -0.00206 2.13006 A21 1.95442 0.00127 -0.00141 0.00520 0.00380 1.95822 A22 2.33889 -0.00334 -0.01244 0.00121 -0.01123 2.32766 A23 2.18497 -0.00281 -0.00518 -0.01075 -0.01567 2.16930 A24 2.12289 0.00137 0.00460 -0.00020 0.00456 2.12745 A25 1.76076 -0.00444 0.00300 -0.03734 -0.03661 1.72415 A26 1.96122 0.00142 0.00265 0.01071 0.01362 1.97484 A27 1.38706 0.00469 -0.00049 0.03314 0.03249 1.41956 A28 1.70795 0.00018 -0.01914 0.01056 -0.00703 1.70092 A29 2.15086 0.00290 -0.00393 -0.00147 -0.00816 2.14270 D1 0.02142 0.00027 0.00448 -0.00566 -0.00095 0.02047 D2 -3.13318 0.00060 0.00032 0.00448 0.00492 -3.12825 D3 -3.11901 -0.00011 0.00567 -0.01171 -0.00587 -3.12488 D4 0.00958 0.00021 0.00151 -0.00156 0.00001 0.00958 D5 0.00482 -0.00038 -0.00547 0.00079 -0.00464 0.00018 D6 3.13421 0.00007 -0.00494 0.01158 0.00660 3.14082 D7 -3.13787 -0.00002 -0.00660 0.00648 0.00004 -3.13783 D8 -0.00847 0.00043 -0.00606 0.01727 0.01128 0.00281 D9 -0.04413 0.00025 0.00231 0.00866 0.01066 -0.03347 D10 -3.08103 0.00126 -0.00396 0.02989 0.02639 -3.05464 D11 3.10972 -0.00003 0.00624 -0.00073 0.00522 3.11494 D12 0.07282 0.00099 -0.00004 0.02050 0.02095 0.09377 D13 0.04040 -0.00069 -0.00794 -0.00689 -0.01468 0.02572 D14 -2.97713 -0.00167 -0.00820 -0.03011 -0.03772 -3.01485 D15 3.07402 -0.00104 -0.00069 -0.02661 -0.02703 3.04699 D16 0.05648 -0.00203 -0.00095 -0.04983 -0.05007 0.00641 D17 -2.80882 -0.00097 0.00764 -0.05746 -0.04983 -2.85865 D18 0.13913 -0.00097 0.02686 -0.05795 -0.03052 0.10861 D19 1.99577 -0.00332 0.00694 -0.07107 -0.06282 1.93294 D20 0.44253 -0.00045 0.00068 -0.03742 -0.03656 0.40597 D21 -2.89271 -0.00044 0.01991 -0.03792 -0.01724 -2.90995 D22 -1.03607 -0.00280 -0.00001 -0.05103 -0.04955 -1.08562 D23 -0.01653 0.00068 0.00721 0.00295 0.01013 -0.00641 D24 3.13511 -0.00016 0.00485 -0.01476 -0.01002 3.12510 D25 3.00342 0.00134 0.00742 0.02402 0.03121 3.03463 D26 -0.12812 0.00050 0.00506 0.00630 0.01107 -0.11705 D27 -0.46292 -0.00074 -0.00773 0.02119 0.01334 -0.44958 D28 3.01882 0.00028 -0.01542 0.00991 -0.00563 3.01319 D29 2.80538 -0.00149 -0.00784 -0.00137 -0.00909 2.79629 D30 0.00393 -0.00047 -0.01552 -0.01265 -0.02805 -0.02412 D31 -0.00682 -0.00013 -0.00057 0.00042 -0.00026 -0.00708 D32 -3.13549 -0.00063 -0.00115 -0.01114 -0.01218 3.13552 D33 3.12407 0.00079 0.00194 0.01941 0.02105 -3.13807 D34 -0.00460 0.00028 0.00136 0.00785 0.00913 0.00453 D35 -1.75737 0.00095 0.01800 -0.08443 -0.06643 -1.82380 D36 0.60436 -0.00116 -0.01841 0.17363 0.15515 0.75951 D37 -1.56221 0.00080 -0.01278 0.17759 0.16482 -1.39739 D38 2.77642 -0.00097 -0.01866 0.16571 0.14756 2.92398 Item Value Threshold Converged? Maximum Force 0.005844 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.187578 0.001800 NO RMS Displacement 0.054486 0.001200 NO Predicted change in Energy=-9.995757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958289 0.547137 -0.645698 2 6 0 1.978018 1.371575 -0.210041 3 6 0 0.778980 0.851328 0.433984 4 6 0 0.633415 -0.589609 0.564285 5 6 0 1.721597 -1.427596 0.066912 6 6 0 2.823862 -0.886892 -0.502194 7 1 0 3.864021 0.920870 -1.113550 8 1 0 2.052308 2.455301 -0.318948 9 1 0 1.605556 -2.505302 0.185754 10 1 0 3.641953 -1.502293 -0.870544 11 6 0 -0.530782 -1.148964 1.024567 12 1 0 -1.227534 -0.631269 1.674245 13 1 0 -0.696415 -2.220121 1.017073 14 16 0 -1.842529 -0.342124 -0.829195 15 6 0 -0.247712 1.688653 0.777358 16 1 0 -1.044060 1.429195 1.470895 17 1 0 -0.250660 2.739270 0.496678 18 8 0 -1.608844 1.062306 -0.547409 19 8 0 -1.492657 -1.189774 -1.911488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352932 0.000000 3 C 2.451048 1.457093 0.000000 4 C 2.856797 2.500756 1.454120 0.000000 5 C 2.436553 2.824502 2.493343 1.460733 0.000000 6 C 1.447447 2.429295 2.842425 2.454346 1.353230 7 H 1.085777 2.139268 3.452126 3.941255 3.390982 8 H 2.137442 1.091715 2.181971 3.473447 3.916011 9 H 3.440724 3.914787 3.465806 2.181335 1.090431 10 H 2.172122 3.385862 3.929115 3.455869 2.138264 11 C 4.223761 3.764499 2.462809 1.371164 2.463321 12 H 4.928681 4.223445 2.786115 2.167228 3.451815 13 H 4.876411 4.643133 3.456961 2.152216 2.716189 14 S 4.885930 4.232811 3.145196 2.851899 3.832003 15 C 3.688711 2.455478 1.368618 2.451991 3.754186 16 H 4.612678 3.458588 2.175452 2.776947 4.216785 17 H 4.050657 2.708699 2.151375 3.444937 4.630039 18 O 4.597148 3.615943 2.590241 2.998735 4.203431 19 O 4.942672 4.636919 3.850671 3.318106 3.781805 6 7 8 9 10 6 C 0.000000 7 H 2.173405 0.000000 8 H 3.434986 2.503633 0.000000 9 H 2.139344 4.304359 5.006185 0.000000 10 H 1.087968 2.445421 4.300440 2.503739 0.000000 11 C 3.695039 5.307546 4.633369 2.665933 4.596521 12 H 4.606088 6.008733 4.925149 3.708639 5.562962 13 H 4.059313 5.933207 5.585696 2.464039 4.785375 14 S 4.709448 5.851557 4.822415 4.195086 5.606001 15 C 4.207761 4.590356 2.660775 4.623186 5.294074 16 H 4.921195 5.570189 3.720743 4.914501 6.002890 17 H 4.857929 4.778076 2.459582 5.572050 5.917144 18 O 4.842551 5.503886 3.923858 4.857748 5.852560 19 O 4.550844 5.812531 5.328182 3.965849 5.248376 11 12 13 14 15 11 C 0.000000 12 H 1.084229 0.000000 13 H 1.083914 1.799560 0.000000 14 S 2.410000 2.594038 2.872134 0.000000 15 C 2.862395 2.673293 3.941740 3.041136 0.000000 16 H 2.666376 2.078587 3.693822 3.010902 1.087420 17 H 3.933890 3.701551 5.006503 3.713081 1.087468 18 O 2.919424 2.819457 3.748928 1.451356 2.000000 19 O 3.089868 3.638639 3.205009 1.418549 4.130995 16 17 18 19 16 H 0.000000 17 H 1.815181 0.000000 18 O 2.127708 2.397288 0.000000 19 O 4.301250 4.772757 2.635541 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765644 0.210124 0.791122 2 6 0 -1.897287 1.202278 0.487784 3 6 0 -0.745540 0.966247 -0.372964 4 6 0 -0.519601 -0.380552 -0.872514 5 6 0 -1.487166 -1.410682 -0.503200 6 6 0 -2.552682 -1.127834 0.281595 7 1 0 -3.636446 0.374333 1.418538 8 1 0 -2.031108 2.215809 0.870785 9 1 0 -1.313458 -2.412143 -0.898094 10 1 0 -3.281688 -1.886837 0.557525 11 6 0 0.620703 -0.702043 -1.562760 12 1 0 1.204541 0.019491 -2.123185 13 1 0 0.857237 -1.723184 -1.838791 14 16 0 2.074253 -0.250452 0.305758 15 6 0 0.178276 1.952793 -0.588383 16 1 0 0.907826 1.943497 -1.394704 17 1 0 0.142406 2.899891 -0.055181 18 8 0 1.717415 1.152701 0.407058 19 8 0 1.904621 -1.363402 1.168804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6631072 0.8021483 0.6874390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0563983054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.015519 0.003500 -0.008136 Ang= -2.05 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) = -0.458283804511E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9999 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 0.000966620 -0.000527833 -0.000563923 2 6 -0.001173288 0.001378387 -0.000150523 3 6 0.004972466 -0.000706525 0.000186708 4 6 0.000726148 -0.001989188 0.001872675 5 6 -0.001451380 -0.001193117 0.000051974 6 6 0.000384803 0.000044376 0.000051116 7 1 0.000607250 0.001050185 -0.000412974 8 1 0.000244946 -0.000818404 0.000157952 9 1 0.000438595 0.000530391 -0.000656340 10 1 0.000461441 -0.001317333 -0.000036659 11 6 -0.006059760 -0.001323047 -0.003613732 12 1 0.001136884 -0.000269325 -0.001232403 13 1 0.001349163 0.001323700 0.000596025 14 16 0.001148627 -0.001524802 0.006190935 15 6 -0.005587439 0.006769001 -0.000071392 16 1 0.001730401 0.000186100 0.000772779 17 1 0.000416355 -0.000992294 0.000944192 18 8 -0.001406452 0.000170202 -0.001743399 19 8 0.001094620 -0.000790475 -0.002343013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769001 RMS 0.002062232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006863650 RMS 0.001298374 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -6.66D-04 DEPred=-1.00D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.9943D+00 9.7332D-01 Trust test= 6.67D-01 RLast= 3.24D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00838 0.01241 0.01888 0.02025 0.02073 Eigenvalues --- 0.02078 0.02100 0.02128 0.02144 0.02160 Eigenvalues --- 0.02525 0.02939 0.04734 0.04943 0.07826 Eigenvalues --- 0.09951 0.11271 0.12405 0.15022 0.15983 Eigenvalues --- 0.16000 0.16113 0.16254 0.16779 0.21810 Eigenvalues --- 0.22028 0.23447 0.24066 0.25876 0.30748 Eigenvalues --- 0.31457 0.32384 0.32618 0.33269 0.34645 Eigenvalues --- 0.34853 0.34984 0.35128 0.35521 0.39456 Eigenvalues --- 0.41576 0.44082 0.45931 0.47064 0.49915 Eigenvalues --- 0.61315 0.63433 0.69088 0.913561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.58870433D-04 EMin= 8.38203743D-03 Quartic linear search produced a step of -0.21263. Iteration 1 RMS(Cart)= 0.01435579 RMS(Int)= 0.00021933 Iteration 2 RMS(Cart)= 0.00024858 RMS(Int)= 0.00009857 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009857 Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55667 0.00180 0.00179 0.00281 0.00459 2.56126 R2 2.73528 0.00137 -0.00010 0.00125 0.00113 2.73641 R3 2.05182 0.00105 0.00009 0.00237 0.00246 2.05428 R4 2.75351 0.00066 -0.00029 0.00093 0.00066 2.75417 R5 2.06304 -0.00081 0.00036 -0.00188 -0.00153 2.06152 R6 2.74789 0.00417 0.00013 0.00438 0.00460 2.75249 R7 2.58631 0.00686 0.00272 0.00830 0.01109 2.59740 R8 2.76039 0.00058 0.00047 -0.00059 -0.00011 2.76027 R9 2.59112 0.00146 0.00221 0.00044 0.00264 2.59376 R10 2.55723 0.00091 0.00137 0.00187 0.00322 2.56046 R11 2.06062 -0.00064 -0.00015 -0.00054 -0.00068 2.05993 R12 2.05596 0.00110 0.00002 0.00251 0.00253 2.05849 R13 2.04890 -0.00160 -0.00052 -0.00377 -0.00429 2.04461 R14 2.04830 -0.00152 -0.00047 -0.00373 -0.00419 2.04411 R15 4.55424 -0.00389 0.00000 0.00000 0.00000 4.55424 R16 2.74267 0.00079 -0.00223 0.00528 0.00303 2.74570 R17 2.68067 0.00253 0.00000 0.00128 0.00127 2.68194 R18 2.05493 -0.00082 0.00011 -0.00323 -0.00312 2.05180 R19 2.05502 -0.00120 -0.00078 -0.00231 -0.00309 2.05192 R20 3.77945 0.00172 0.00000 0.00000 0.00000 3.77945 A1 2.09961 -0.00021 -0.00077 -0.00070 -0.00147 2.09813 A2 2.13342 -0.00065 0.00230 -0.00662 -0.00432 2.12910 A3 2.05015 0.00086 -0.00153 0.00731 0.00579 2.05594 A4 2.11880 0.00071 0.00255 -0.00092 0.00166 2.12046 A5 2.12173 -0.00060 0.00161 -0.00608 -0.00449 2.11725 A6 2.04263 -0.00011 -0.00417 0.00698 0.00279 2.04542 A7 2.06666 -0.00084 -0.00231 0.00179 -0.00056 2.06610 A8 2.10570 -0.00007 -0.00428 -0.00175 -0.00620 2.09950 A9 2.10445 0.00089 0.00689 -0.00160 0.00546 2.10990 A10 2.05261 -0.00025 0.00069 -0.00216 -0.00148 2.05113 A11 2.11685 0.00184 0.00209 0.00411 0.00629 2.12314 A12 2.10922 -0.00165 -0.00325 -0.00266 -0.00600 2.10322 A13 2.11856 0.00066 0.00130 0.00124 0.00257 2.12112 A14 2.03823 0.00029 -0.00325 0.00634 0.00309 2.04132 A15 2.12636 -0.00094 0.00195 -0.00762 -0.00566 2.12070 A16 2.10971 -0.00007 -0.00155 0.00068 -0.00087 2.10884 A17 2.04541 0.00091 -0.00115 0.00706 0.00591 2.05133 A18 2.12806 -0.00083 0.00268 -0.00774 -0.00504 2.12302 A19 2.15554 -0.00017 -0.00064 -0.00301 -0.00382 2.15173 A20 2.13006 -0.00086 0.00044 -0.00849 -0.00822 2.12184 A21 1.95822 0.00081 -0.00081 0.00355 0.00256 1.96078 A22 2.32766 -0.00256 0.00239 -0.01057 -0.00818 2.31948 A23 2.16930 -0.00094 0.00333 -0.01245 -0.00923 2.16007 A24 2.12745 0.00053 -0.00097 0.00163 0.00058 2.12803 A25 1.72415 -0.00088 0.00778 0.00016 0.00837 1.73252 A26 1.97484 0.00024 -0.00290 0.00776 0.00478 1.97962 A27 1.41956 0.00069 -0.00691 0.01412 0.00730 1.42685 A28 1.70092 0.00126 0.00150 0.00443 0.00564 1.70656 A29 2.14270 -0.00194 0.00174 0.00189 0.00409 2.14679 D1 0.02047 0.00012 0.00020 0.00206 0.00221 0.02267 D2 -3.12825 -0.00012 -0.00105 -0.00115 -0.00221 -3.13047 D3 -3.12488 0.00013 0.00125 -0.00073 0.00049 -3.12439 D4 0.00958 -0.00011 0.00000 -0.00393 -0.00393 0.00565 D5 0.00018 0.00015 0.00099 0.00307 0.00406 0.00424 D6 3.14082 -0.00004 -0.00140 0.00334 0.00194 -3.14043 D7 -3.13783 0.00015 -0.00001 0.00576 0.00572 -3.13211 D8 0.00281 -0.00004 -0.00240 0.00602 0.00361 0.00641 D9 -0.03347 -0.00026 -0.00227 -0.00260 -0.00481 -0.03827 D10 -3.05464 -0.00007 -0.00561 0.01217 0.00648 -3.04817 D11 3.11494 -0.00003 -0.00111 0.00051 -0.00053 3.11441 D12 0.09377 0.00016 -0.00445 0.01529 0.01075 0.10452 D13 0.02572 0.00016 0.00312 -0.00167 0.00143 0.02715 D14 -3.01485 0.00091 0.00802 0.00645 0.01441 -3.00044 D15 3.04699 -0.00010 0.00575 -0.01645 -0.01076 3.03622 D16 0.00641 0.00065 0.01065 -0.00832 0.00222 0.00863 D17 -2.85865 0.00093 0.01060 0.00918 0.01974 -2.83891 D18 0.10861 -0.00034 0.00649 -0.01287 -0.00649 0.10212 D19 1.93294 0.00077 0.01336 -0.00682 0.00635 1.93929 D20 0.40597 0.00124 0.00777 0.02404 0.03175 0.43773 D21 -2.90995 -0.00003 0.00367 0.00199 0.00552 -2.90443 D22 -1.08562 0.00109 0.01053 0.00804 0.01836 -1.06726 D23 -0.00641 0.00007 -0.00215 0.00679 0.00463 -0.00177 D24 3.12510 0.00026 0.00213 0.00303 0.00517 3.13027 D25 3.03463 -0.00046 -0.00664 -0.00089 -0.00745 3.02718 D26 -0.11705 -0.00028 -0.00235 -0.00465 -0.00691 -0.12396 D27 -0.44958 -0.00015 -0.00284 -0.00476 -0.00755 -0.45714 D28 3.01319 0.00062 0.00120 0.02625 0.02744 3.04063 D29 2.79629 0.00053 0.00193 0.00359 0.00553 2.80182 D30 -0.02412 0.00130 0.00596 0.03459 0.04052 0.01639 D31 -0.00708 -0.00024 0.00005 -0.00756 -0.00747 -0.01455 D32 3.13552 -0.00003 0.00259 -0.00784 -0.00527 3.13024 D33 -3.13807 -0.00043 -0.00448 -0.00369 -0.00809 3.13703 D34 0.00453 -0.00023 -0.00194 -0.00397 -0.00589 -0.00136 D35 -1.82380 0.00008 0.01413 0.01343 0.02756 -1.79624 D36 0.75951 -0.00075 -0.03299 -0.01204 -0.04499 0.71452 D37 -1.39739 0.00008 -0.03505 -0.00058 -0.03567 -1.43306 D38 2.92398 -0.00008 -0.03138 -0.00907 -0.04053 2.88345 Item Value Threshold Converged? Maximum Force 0.006958 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.051225 0.001800 NO RMS Displacement 0.014306 0.001200 NO Predicted change in Energy=-2.372820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956862 0.544435 -0.648131 2 6 0 1.974245 1.369870 -0.212093 3 6 0 0.777472 0.851670 0.438553 4 6 0 0.631332 -0.591458 0.571129 5 6 0 1.718355 -1.428772 0.070279 6 6 0 2.823243 -0.889737 -0.499386 7 1 0 3.859851 0.923185 -1.120255 8 1 0 2.051674 2.452216 -0.324396 9 1 0 1.604352 -2.506884 0.183977 10 1 0 3.639563 -1.512014 -0.864045 11 6 0 -0.534499 -1.158887 1.021445 12 1 0 -1.233277 -0.645761 1.668785 13 1 0 -0.674986 -2.231362 1.032588 14 16 0 -1.840957 -0.344729 -0.832851 15 6 0 -0.252200 1.698784 0.772301 16 1 0 -1.033926 1.447754 1.482780 17 1 0 -0.251069 2.745569 0.483739 18 8 0 -1.629336 1.060477 -0.530028 19 8 0 -1.469892 -1.162667 -1.931707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355363 0.000000 3 C 2.454591 1.457442 0.000000 4 C 2.860933 2.502730 1.456555 0.000000 5 C 2.437941 2.824466 2.494254 1.460673 0.000000 6 C 1.448043 2.430876 2.845594 2.457528 1.354936 7 H 1.087079 2.140046 3.454860 3.946930 3.396333 8 H 2.136304 1.090908 2.183445 3.476103 3.915219 9 H 3.439802 3.914450 3.468202 2.183005 1.090069 10 H 2.177541 3.391693 3.933870 3.457832 2.137973 11 C 4.228285 3.769618 2.470500 1.372561 2.460267 12 H 4.933754 4.229499 2.792647 2.164385 3.446804 13 H 4.870337 4.640746 3.459421 2.146787 2.701532 14 S 4.883011 4.228588 3.147063 2.853813 3.828772 15 C 3.694350 2.456475 1.374486 2.462987 3.762649 16 H 4.613367 3.453658 2.174141 2.786141 4.224289 17 H 4.051783 2.707167 2.155642 3.452828 4.634081 18 O 4.616650 3.630785 2.602782 3.008664 4.214709 19 O 4.915070 4.607917 3.837490 3.317471 3.774080 6 7 8 9 10 6 C 0.000000 7 H 2.178697 0.000000 8 H 3.434325 2.498165 0.000000 9 H 2.137252 4.307398 5.005119 0.000000 10 H 1.089304 2.458529 4.304385 2.496037 0.000000 11 C 3.695917 5.313400 4.641082 2.663294 4.593753 12 H 4.606065 6.015005 4.935700 3.704129 5.559693 13 H 4.047778 5.928798 5.586769 2.447741 4.767600 14 S 4.707758 5.847172 4.820167 4.192732 5.603537 15 C 4.216156 4.592633 2.660496 4.634712 5.304024 16 H 4.926520 5.567766 3.714264 4.928140 6.009103 17 H 4.861418 4.774258 2.458001 5.578594 5.922884 18 O 4.861042 5.522535 3.940693 4.867505 5.872868 19 O 4.533987 5.780605 5.296438 3.966612 5.231489 11 12 13 14 15 11 C 0.000000 12 H 1.081959 0.000000 13 H 1.081695 1.797377 0.000000 14 S 2.410000 2.591926 2.898056 0.000000 15 C 2.882368 2.695011 3.961381 3.045753 0.000000 16 H 2.693851 2.111195 3.723896 3.037507 1.085768 17 H 3.951485 3.724270 5.025016 3.716329 1.085831 18 O 2.920841 2.811208 3.766796 1.452960 2.000000 19 O 3.097755 3.645096 3.249773 1.419223 4.120963 16 17 18 19 16 H 0.000000 17 H 1.815288 0.000000 18 O 2.134454 2.401432 0.000000 19 O 4.320080 4.753338 2.632964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762825 0.218868 0.794363 2 6 0 -1.887717 1.208317 0.490746 3 6 0 -0.740938 0.970793 -0.376790 4 6 0 -0.521459 -0.378203 -0.880368 5 6 0 -1.492186 -1.404035 -0.507644 6 6 0 -2.558116 -1.118638 0.278610 7 1 0 -3.629425 0.390834 1.427745 8 1 0 -2.018982 2.219748 0.877861 9 1 0 -1.325061 -2.407836 -0.898416 10 1 0 -3.288779 -1.879919 0.549104 11 6 0 0.619943 -0.714735 -1.564378 12 1 0 1.209347 -0.000395 -2.123804 13 1 0 0.824387 -1.735728 -1.857362 14 16 0 2.071548 -0.265147 0.306134 15 6 0 0.190871 1.960412 -0.580746 16 1 0 0.902799 1.959210 -1.400533 17 1 0 0.157078 2.901279 -0.039770 18 8 0 1.741066 1.147433 0.386705 19 8 0 1.876237 -1.355121 1.193830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561096 0.8019957 0.6881517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8623496655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001059 0.000332 0.002590 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) = -0.484746898746E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 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 -0.000568391 -0.000084584 0.000271288 2 6 0.000227512 -0.000990233 -0.000231236 3 6 0.001025263 0.000642096 -0.000424910 4 6 0.000391628 0.000398177 0.000330996 5 6 0.000478755 -0.000048191 -0.000196065 6 6 -0.000654848 0.000387688 0.000326177 7 1 0.000048442 0.000293403 -0.000033479 8 1 -0.000075878 -0.000479922 0.000124727 9 1 0.000152406 0.000419226 -0.000352655 10 1 0.000065683 -0.000390066 -0.000022342 11 6 -0.003299182 0.001032455 -0.002890377 12 1 0.000081283 0.000139237 -0.000768760 13 1 -0.000028887 0.000379351 -0.000410954 14 16 0.001404010 -0.001545463 0.006626448 15 6 -0.001099564 0.001217821 -0.000223716 16 1 0.000550094 -0.000044275 0.000483684 17 1 0.000284488 -0.000699370 0.000406939 18 8 -0.000064083 0.000028016 -0.001037727 19 8 0.001081270 -0.000655367 -0.001978039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626448 RMS 0.001224361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247014 RMS 0.000734468 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.65D-04 DEPred=-2.37D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.9943D+00 3.2877D-01 Trust test= 1.12D+00 RLast= 1.10D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00826 0.01227 0.01929 0.02009 0.02072 Eigenvalues --- 0.02082 0.02110 0.02129 0.02145 0.02160 Eigenvalues --- 0.02549 0.03555 0.04479 0.04755 0.06939 Eigenvalues --- 0.09865 0.10989 0.12466 0.14940 0.15930 Eigenvalues --- 0.16000 0.16059 0.16287 0.16856 0.21833 Eigenvalues --- 0.21984 0.22270 0.23842 0.25813 0.29905 Eigenvalues --- 0.31181 0.32523 0.32607 0.33488 0.34564 Eigenvalues --- 0.34840 0.34983 0.35142 0.35509 0.39377 Eigenvalues --- 0.41647 0.44156 0.46003 0.47983 0.50457 Eigenvalues --- 0.61422 0.62761 0.70060 0.895971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07113111D-04 EMin= 8.25538012D-03 Quartic linear search produced a step of 0.15668. Iteration 1 RMS(Cart)= 0.00853362 RMS(Int)= 0.00007947 Iteration 2 RMS(Cart)= 0.00009125 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002205 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56126 -0.00075 0.00072 -0.00053 0.00019 2.56146 R2 2.73641 -0.00037 0.00018 -0.00151 -0.00133 2.73507 R3 2.05428 0.00016 0.00039 0.00062 0.00100 2.05528 R4 2.75417 -0.00062 0.00010 -0.00264 -0.00254 2.75163 R5 2.06152 -0.00049 -0.00024 -0.00174 -0.00198 2.05953 R6 2.75249 -0.00017 0.00072 0.00098 0.00170 2.75419 R7 2.59740 0.00062 0.00174 0.00014 0.00187 2.59928 R8 2.76027 0.00006 -0.00002 -0.00105 -0.00106 2.75921 R9 2.59376 0.00042 0.00041 -0.00022 0.00020 2.59396 R10 2.56046 -0.00081 0.00051 -0.00072 -0.00021 2.56024 R11 2.05993 -0.00047 -0.00011 -0.00113 -0.00124 2.05869 R12 2.05849 0.00028 0.00040 0.00110 0.00150 2.05999 R13 2.04461 -0.00045 -0.00067 -0.00122 -0.00189 2.04272 R14 2.04411 -0.00038 -0.00066 -0.00060 -0.00126 2.04285 R15 4.55424 -0.00525 0.00000 0.00000 0.00000 4.55424 R16 2.74570 0.00034 0.00047 0.00378 0.00425 2.74995 R17 2.68194 0.00219 0.00020 0.00327 0.00347 2.68541 R18 2.05180 -0.00007 -0.00049 -0.00015 -0.00064 2.05116 R19 2.05192 -0.00078 -0.00048 -0.00202 -0.00250 2.04942 R20 3.77945 0.00070 0.00000 0.00000 0.00000 3.77945 A1 2.09813 -0.00005 -0.00023 -0.00036 -0.00060 2.09754 A2 2.12910 -0.00024 -0.00068 -0.00256 -0.00324 2.12586 A3 2.05594 0.00028 0.00091 0.00292 0.00382 2.05976 A4 2.12046 0.00042 0.00026 0.00033 0.00059 2.12105 A5 2.11725 -0.00014 -0.00070 -0.00084 -0.00154 2.11570 A6 2.04542 -0.00028 0.00044 0.00050 0.00093 2.04635 A7 2.06610 -0.00034 -0.00009 0.00048 0.00039 2.06649 A8 2.09950 0.00098 -0.00097 0.00402 0.00305 2.10255 A9 2.10990 -0.00064 0.00085 -0.00440 -0.00357 2.10633 A10 2.05113 -0.00005 -0.00023 -0.00098 -0.00122 2.04991 A11 2.12314 -0.00014 0.00099 0.00055 0.00149 2.12463 A12 2.10322 0.00016 -0.00094 -0.00062 -0.00158 2.10164 A13 2.12112 0.00007 0.00040 0.00023 0.00063 2.12176 A14 2.04132 0.00020 0.00048 0.00265 0.00313 2.04445 A15 2.12070 -0.00027 -0.00089 -0.00283 -0.00373 2.11697 A16 2.10884 -0.00005 -0.00014 0.00037 0.00023 2.10907 A17 2.05133 0.00032 0.00093 0.00280 0.00372 2.05505 A18 2.12302 -0.00026 -0.00079 -0.00318 -0.00397 2.11905 A19 2.15173 -0.00009 -0.00060 0.00194 0.00126 2.15299 A20 2.12184 0.00007 -0.00129 0.00081 -0.00056 2.12128 A21 1.96078 0.00025 0.00040 0.00471 0.00502 1.96580 A22 2.31948 -0.00221 -0.00128 -0.01510 -0.01638 2.30310 A23 2.16007 -0.00033 -0.00145 -0.00640 -0.00790 2.15216 A24 2.12803 0.00007 0.00009 0.00047 0.00053 2.12856 A25 1.73252 -0.00060 0.00131 0.00125 0.00257 1.73508 A26 1.97962 0.00019 0.00075 0.00445 0.00516 1.98478 A27 1.42685 0.00050 0.00114 0.00948 0.01067 1.43752 A28 1.70656 0.00054 0.00088 -0.00287 -0.00196 1.70460 A29 2.14679 -0.00046 0.00064 -0.00393 -0.00333 2.14346 D1 0.02267 0.00007 0.00035 0.00099 0.00133 0.02400 D2 -3.13047 0.00001 -0.00035 -0.00029 -0.00064 -3.13110 D3 -3.12439 0.00003 0.00008 -0.00077 -0.00070 -3.12509 D4 0.00565 -0.00002 -0.00062 -0.00205 -0.00266 0.00299 D5 0.00424 0.00000 0.00064 -0.00133 -0.00069 0.00355 D6 -3.14043 -0.00008 0.00030 -0.00367 -0.00337 3.13939 D7 -3.13211 0.00004 0.00090 0.00038 0.00128 -3.13083 D8 0.00641 -0.00004 0.00057 -0.00196 -0.00140 0.00501 D9 -0.03827 -0.00007 -0.00075 0.00231 0.00156 -0.03672 D10 -3.04817 0.00003 0.00101 0.00188 0.00289 -3.04527 D11 3.11441 -0.00001 -0.00008 0.00355 0.00346 3.11787 D12 0.10452 0.00009 0.00168 0.00311 0.00480 0.10932 D13 0.02715 -0.00001 0.00022 -0.00512 -0.00489 0.02226 D14 -3.00044 0.00027 0.00226 0.00533 0.00762 -2.99282 D15 3.03622 0.00002 -0.00169 -0.00402 -0.00571 3.03052 D16 0.00863 0.00030 0.00035 0.00644 0.00680 0.01544 D17 -2.83891 0.00033 0.00309 0.00550 0.00856 -2.83035 D18 0.10212 -0.00011 -0.00102 -0.00353 -0.00454 0.09758 D19 1.93929 0.00016 0.00100 -0.00602 -0.00499 1.93430 D20 0.43773 0.00040 0.00498 0.00466 0.00961 0.44734 D21 -2.90443 -0.00004 0.00086 -0.00437 -0.00349 -2.90792 D22 -1.06726 0.00023 0.00288 -0.00686 -0.00394 -1.07120 D23 -0.00177 0.00007 0.00073 0.00495 0.00567 0.00389 D24 3.13027 0.00019 0.00081 0.00991 0.01072 3.14099 D25 3.02718 -0.00023 -0.00117 -0.00530 -0.00646 3.02072 D26 -0.12396 -0.00011 -0.00108 -0.00034 -0.00140 -0.12536 D27 -0.45714 0.00035 -0.00118 0.01469 0.01351 -0.44362 D28 3.04063 -0.00047 0.00430 -0.01256 -0.00828 3.03235 D29 2.80182 0.00065 0.00087 0.02547 0.02636 2.82817 D30 0.01639 -0.00017 0.00635 -0.00178 0.00456 0.02096 D31 -0.01455 -0.00007 -0.00117 -0.00174 -0.00291 -0.01745 D32 3.13024 0.00002 -0.00083 0.00069 -0.00014 3.13010 D33 3.13703 -0.00020 -0.00127 -0.00696 -0.00821 3.12882 D34 -0.00136 -0.00012 -0.00092 -0.00453 -0.00545 -0.00681 D35 -1.79624 0.00033 0.00432 -0.00270 0.00162 -1.79462 D36 0.71452 -0.00011 -0.00705 0.00239 -0.00463 0.70989 D37 -1.43306 0.00013 -0.00559 0.00803 0.00242 -1.43065 D38 2.88345 -0.00005 -0.00635 0.00240 -0.00394 2.87951 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.039236 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-5.867700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954315 0.542732 -0.651089 2 6 0 1.972305 1.368952 -0.214854 3 6 0 0.778610 0.853310 0.440450 4 6 0 0.633476 -0.590106 0.580663 5 6 0 1.717447 -1.427812 0.075514 6 6 0 2.820719 -0.890320 -0.498454 7 1 0 3.854615 0.924017 -1.127509 8 1 0 2.050874 2.449868 -0.329919 9 1 0 1.603941 -2.505905 0.183452 10 1 0 3.633268 -1.517684 -0.865184 11 6 0 -0.533251 -1.158314 1.027983 12 1 0 -1.242692 -0.641047 1.658540 13 1 0 -0.673165 -2.230213 1.036745 14 16 0 -1.835283 -0.350410 -0.832152 15 6 0 -0.254593 1.698232 0.772924 16 1 0 -1.025392 1.442650 1.493133 17 1 0 -0.257092 2.743455 0.483691 18 8 0 -1.632167 1.058099 -0.528046 19 8 0 -1.449129 -1.147815 -1.943204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355464 0.000000 3 C 2.453897 1.456097 0.000000 4 C 2.861264 2.502643 1.457454 0.000000 5 C 2.437384 2.823324 2.493615 1.460110 0.000000 6 C 1.447338 2.429928 2.844644 2.457367 1.354823 7 H 1.087609 2.138691 3.453304 3.947931 3.397919 8 H 2.134601 1.089858 2.181999 3.475574 3.913049 9 H 3.437173 3.912654 3.468652 2.184002 1.089412 10 H 2.179938 3.393287 3.933874 3.456823 2.136202 11 C 4.227997 3.769553 2.472409 1.372664 2.458753 12 H 4.934632 4.229174 2.793297 2.164352 3.447810 13 H 4.867918 4.638858 3.459961 2.145990 2.698673 14 S 4.875524 4.223149 3.146569 2.854517 3.821850 15 C 3.695955 2.458294 1.375478 2.462137 3.761313 16 H 4.609296 3.450919 2.170227 2.777866 4.215728 17 H 4.055125 2.710615 2.155735 3.451832 4.633021 18 O 4.616986 3.631382 2.606102 3.013130 4.214730 19 O 4.890587 4.585578 3.827418 3.319365 3.765744 6 7 8 9 10 6 C 0.000000 7 H 2.180934 0.000000 8 H 3.431898 2.493563 0.000000 9 H 2.134399 4.306799 5.002298 0.000000 10 H 1.090097 2.465707 4.304875 2.488853 0.000000 11 C 3.694718 5.313720 4.641182 2.663986 4.590546 12 H 4.607176 6.016148 4.935109 3.709029 5.559916 13 H 4.044672 5.927390 5.584918 2.447310 4.761344 14 S 4.699064 5.838351 4.816224 4.184001 5.591839 15 C 4.215987 4.593109 2.663907 4.634263 5.304807 16 H 4.919526 5.563382 3.715026 4.921355 6.002362 17 H 4.862289 4.776239 2.464723 5.577577 5.925510 18 O 4.860597 5.521061 3.942215 4.866287 5.871382 19 O 4.514998 5.752178 5.272194 3.960848 5.208617 11 12 13 14 15 11 C 0.000000 12 H 1.080960 0.000000 13 H 1.081027 1.799010 0.000000 14 S 2.410000 2.576661 2.894296 0.000000 15 C 2.881416 2.689401 3.959480 3.044960 0.000000 16 H 2.687672 2.101517 3.717832 3.045971 1.085427 17 H 3.949217 3.715714 5.021589 3.714045 1.084506 18 O 2.922556 2.796417 3.765800 1.455210 2.000000 19 O 3.109164 3.643075 3.264016 1.421057 4.111478 16 17 18 19 16 H 0.000000 17 H 1.816962 0.000000 18 O 2.145045 2.398930 0.000000 19 O 4.324173 4.738434 2.627210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757427 0.219754 0.797106 2 6 0 -1.881293 1.209102 0.495670 3 6 0 -0.738603 0.974796 -0.375869 4 6 0 -0.523223 -0.372001 -0.889603 5 6 0 -1.492184 -1.398131 -0.515315 6 6 0 -2.555491 -1.114979 0.275095 7 1 0 -3.620772 0.393488 1.435343 8 1 0 -2.011593 2.217782 0.887303 9 1 0 -1.326607 -2.402830 -0.902589 10 1 0 -3.283185 -1.880676 0.544319 11 6 0 0.618903 -0.710450 -1.571665 12 1 0 1.221735 0.004853 -2.113337 13 1 0 0.821283 -1.731249 -1.864291 14 16 0 2.067817 -0.275113 0.304296 15 6 0 0.198675 1.961128 -0.577362 16 1 0 0.898994 1.957488 -1.406635 17 1 0 0.170227 2.899553 -0.034496 18 8 0 1.747833 1.142091 0.386635 19 8 0 1.855756 -1.351080 1.208027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528114 0.8034047 0.6907553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9394689058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000782 0.000445 0.001255 Ang= -0.18 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) = -0.490066240815E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 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 -0.000201748 0.000217564 0.000103416 2 6 0.000540230 -0.001003185 -0.000224562 3 6 -0.000337841 0.000036940 0.000148350 4 6 0.000053134 0.000742895 -0.000583400 5 6 0.000727528 -0.000121026 -0.000036325 6 6 -0.000116201 0.000016628 -0.000053016 7 1 -0.000015338 -0.000125592 0.000086445 8 1 -0.000180510 0.000137959 0.000028481 9 1 -0.000079856 0.000086772 0.000078587 10 1 0.000010461 0.000135520 -0.000035107 11 6 -0.003399116 0.001564635 -0.004262069 12 1 0.000221910 0.000012621 0.000374722 13 1 0.000001240 0.000088030 0.000069749 14 16 0.001882603 -0.000742835 0.005158390 15 6 0.000161043 0.000216571 0.000092648 16 1 -0.000177945 0.000187527 0.000136461 17 1 0.000060281 -0.000223980 0.000144617 18 8 0.000082122 -0.000806929 -0.000362097 19 8 0.000768002 -0.000420116 -0.000865288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158390 RMS 0.001098467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005107944 RMS 0.000617632 Search for a local minimum. Step number 16 out of a maximum of 97 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 12 13 14 15 16 DE= -5.32D-05 DEPred=-5.87D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 2.9943D+00 1.4931D-01 Trust test= 9.07D-01 RLast= 4.98D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00861 0.01312 0.01899 0.02039 0.02070 Eigenvalues --- 0.02111 0.02123 0.02136 0.02147 0.02169 Eigenvalues --- 0.02514 0.03552 0.04544 0.05244 0.05864 Eigenvalues --- 0.10321 0.11326 0.12587 0.14848 0.15854 Eigenvalues --- 0.16001 0.16047 0.16292 0.16953 0.20013 Eigenvalues --- 0.21851 0.22042 0.23737 0.26079 0.29733 Eigenvalues --- 0.31344 0.32540 0.32632 0.33686 0.34673 Eigenvalues --- 0.34898 0.34985 0.35150 0.35469 0.39564 Eigenvalues --- 0.41654 0.44157 0.46028 0.48221 0.51145 Eigenvalues --- 0.61987 0.62424 0.69824 0.874221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.44386436D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91420 0.08580 Iteration 1 RMS(Cart)= 0.00747219 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00006484 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56146 -0.00039 -0.00002 -0.00070 -0.00072 2.56074 R2 2.73507 -0.00031 0.00011 -0.00162 -0.00151 2.73356 R3 2.05528 -0.00009 -0.00009 0.00029 0.00020 2.05549 R4 2.75163 0.00003 0.00022 -0.00052 -0.00030 2.75133 R5 2.05953 0.00012 0.00017 -0.00055 -0.00038 2.05915 R6 2.75419 -0.00056 -0.00015 -0.00035 -0.00050 2.75369 R7 2.59928 0.00003 -0.00016 0.00227 0.00211 2.60139 R8 2.75921 0.00046 0.00009 0.00103 0.00112 2.76033 R9 2.59396 0.00041 -0.00002 0.00240 0.00238 2.59634 R10 2.56024 -0.00018 0.00002 -0.00030 -0.00028 2.55996 R11 2.05869 -0.00007 0.00011 -0.00071 -0.00060 2.05809 R12 2.05999 -0.00006 -0.00013 0.00057 0.00044 2.06042 R13 2.04272 0.00008 0.00016 -0.00096 -0.00079 2.04192 R14 2.04285 -0.00009 0.00011 -0.00119 -0.00108 2.04176 R15 4.55424 -0.00511 0.00000 0.00000 0.00000 4.55424 R16 2.74995 -0.00059 -0.00036 0.00026 -0.00011 2.74984 R17 2.68541 0.00112 -0.00030 0.00260 0.00230 2.68771 R18 2.05116 0.00017 0.00006 -0.00015 -0.00009 2.05107 R19 2.04942 -0.00025 0.00021 -0.00237 -0.00215 2.04727 R20 3.77945 0.00011 0.00000 0.00000 0.00000 3.77945 A1 2.09754 -0.00002 0.00005 -0.00062 -0.00057 2.09697 A2 2.12586 0.00012 0.00028 -0.00086 -0.00058 2.12528 A3 2.05976 -0.00010 -0.00033 0.00148 0.00115 2.06092 A4 2.12105 0.00036 -0.00005 0.00234 0.00229 2.12334 A5 2.11570 0.00001 0.00013 -0.00107 -0.00094 2.11476 A6 2.04635 -0.00038 -0.00008 -0.00126 -0.00134 2.04501 A7 2.06649 -0.00031 -0.00003 -0.00171 -0.00174 2.06475 A8 2.10255 0.00038 -0.00026 -0.00006 -0.00032 2.10223 A9 2.10633 -0.00008 0.00031 0.00160 0.00191 2.10824 A10 2.04991 0.00007 0.00011 -0.00028 -0.00018 2.04973 A11 2.12463 -0.00029 -0.00013 0.00197 0.00183 2.12646 A12 2.10164 0.00024 0.00014 -0.00108 -0.00095 2.10069 A13 2.12176 0.00001 -0.00005 0.00098 0.00093 2.12268 A14 2.04445 -0.00013 -0.00027 0.00067 0.00040 2.04485 A15 2.11697 0.00012 0.00032 -0.00164 -0.00132 2.11565 A16 2.10907 -0.00012 -0.00002 -0.00066 -0.00068 2.10838 A17 2.05505 -0.00007 -0.00032 0.00149 0.00117 2.05622 A18 2.11905 0.00019 0.00034 -0.00082 -0.00048 2.11857 A19 2.15299 -0.00025 -0.00011 -0.00311 -0.00323 2.14975 A20 2.12128 0.00011 0.00005 -0.00160 -0.00156 2.11972 A21 1.96580 0.00003 -0.00043 0.00212 0.00167 1.96747 A22 2.30310 -0.00097 0.00141 -0.00971 -0.00830 2.29480 A23 2.15216 0.00025 0.00068 -0.00174 -0.00106 2.15110 A24 2.12856 -0.00007 -0.00005 -0.00169 -0.00174 2.12682 A25 1.73508 -0.00095 -0.00022 -0.00186 -0.00208 1.73300 A26 1.98478 -0.00014 -0.00044 0.00201 0.00156 1.98634 A27 1.43752 0.00032 -0.00092 0.00786 0.00694 1.44446 A28 1.70460 0.00053 0.00017 0.00170 0.00187 1.70647 A29 2.14346 -0.00044 0.00029 0.00048 0.00077 2.14422 D1 0.02400 0.00004 -0.00011 -0.00052 -0.00063 0.02337 D2 -3.13110 0.00003 0.00005 -0.00064 -0.00059 -3.13169 D3 -3.12509 0.00004 0.00006 -0.00012 -0.00006 -3.12515 D4 0.00299 0.00004 0.00023 -0.00024 -0.00001 0.00298 D5 0.00355 -0.00002 0.00006 -0.00081 -0.00075 0.00279 D6 3.13939 0.00000 0.00029 0.00044 0.00073 3.14012 D7 -3.13083 -0.00003 -0.00011 -0.00119 -0.00130 -3.13213 D8 0.00501 0.00000 0.00012 0.00007 0.00019 0.00520 D9 -0.03672 -0.00006 -0.00013 0.00087 0.00073 -0.03598 D10 -3.04527 0.00005 -0.00025 0.00212 0.00187 -3.04340 D11 3.11787 -0.00006 -0.00030 0.00098 0.00069 3.11856 D12 0.10932 0.00004 -0.00041 0.00224 0.00183 0.11114 D13 0.02226 0.00006 0.00042 0.00005 0.00046 0.02272 D14 -2.99282 -0.00008 -0.00065 -0.00526 -0.00592 -2.99875 D15 3.03052 0.00000 0.00049 -0.00135 -0.00086 3.02966 D16 0.01544 -0.00015 -0.00058 -0.00666 -0.00725 0.00819 D17 -2.83035 -0.00015 -0.00073 0.01077 0.01004 -2.82031 D18 0.09758 0.00009 0.00039 0.00253 0.00292 0.10050 D19 1.93430 0.00005 0.00043 0.00275 0.00318 1.93748 D20 0.44734 -0.00003 -0.00082 0.01231 0.01149 0.45883 D21 -2.90792 0.00021 0.00030 0.00407 0.00437 -2.90355 D22 -1.07120 0.00017 0.00034 0.00429 0.00463 -1.06657 D23 0.00389 -0.00006 -0.00049 -0.00142 -0.00190 0.00199 D24 3.14099 -0.00006 -0.00092 0.00065 -0.00026 3.14073 D25 3.02072 0.00004 0.00055 0.00405 0.00460 3.02532 D26 -0.12536 0.00004 0.00012 0.00612 0.00624 -0.11912 D27 -0.44362 -0.00028 -0.00116 -0.00903 -0.01019 -0.45381 D28 3.03235 0.00013 0.00071 0.00033 0.00103 3.03338 D29 2.82817 -0.00042 -0.00226 -0.01456 -0.01682 2.81135 D30 0.02096 -0.00001 -0.00039 -0.00520 -0.00560 0.01536 D31 -0.01745 0.00004 0.00025 0.00181 0.00206 -0.01539 D32 3.13010 0.00002 0.00001 0.00050 0.00052 3.13062 D33 3.12882 0.00004 0.00070 -0.00035 0.00035 3.12916 D34 -0.00681 0.00001 0.00047 -0.00166 -0.00120 -0.00801 D35 -1.79462 0.00071 -0.00014 0.02031 0.02017 -1.77445 D36 0.70989 0.00022 0.00040 -0.00550 -0.00510 0.70479 D37 -1.43065 -0.00011 -0.00021 -0.00470 -0.00490 -1.43555 D38 2.87951 0.00005 0.00034 -0.00729 -0.00696 2.87255 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.051246 0.001800 NO RMS Displacement 0.007475 0.001200 NO Predicted change in Energy=-2.282315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952069 0.541504 -0.651514 2 6 0 1.970570 1.367037 -0.214013 3 6 0 0.775263 0.853723 0.439831 4 6 0 0.629035 -0.589530 0.577841 5 6 0 1.713687 -1.427372 0.072660 6 6 0 2.817324 -0.890878 -0.501188 7 1 0 3.852653 0.924002 -1.126672 8 1 0 2.050652 2.447850 -0.327075 9 1 0 1.600052 -2.505298 0.178884 10 1 0 3.629244 -1.519494 -0.867854 11 6 0 -0.536187 -1.159984 1.030064 12 1 0 -1.235861 -0.645249 1.672770 13 1 0 -0.673583 -2.231643 1.036954 14 16 0 -1.833262 -0.352270 -0.833614 15 6 0 -0.257529 1.701557 0.770785 16 1 0 -1.024205 1.450425 1.496861 17 1 0 -0.257124 2.744678 0.478241 18 8 0 -1.633980 1.056618 -0.528998 19 8 0 -1.422011 -1.143989 -1.941277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355084 0.000000 3 C 2.454995 1.455940 0.000000 4 C 2.861301 2.500980 1.457192 0.000000 5 C 2.436081 2.820796 2.493762 1.460704 0.000000 6 C 1.446538 2.428506 2.845903 2.458399 1.354674 7 H 1.087718 2.138098 3.453867 3.948145 3.397430 8 H 2.133534 1.089657 2.180826 3.473549 3.910329 9 H 3.435188 3.909812 3.468631 2.184539 1.089093 10 H 2.180157 3.392753 3.935405 3.457762 2.135980 11 C 4.229740 3.770595 2.474529 1.373924 2.459685 12 H 4.934515 4.229709 2.794937 2.163287 3.445562 13 H 4.866891 4.637560 3.460520 2.145725 2.697364 14 S 4.871487 4.220078 3.143324 2.848053 3.815498 15 C 3.697320 2.458893 1.376594 2.464204 3.763411 16 H 4.610033 3.450031 2.170587 2.781944 4.219729 17 H 4.053301 2.709193 2.154764 3.451397 4.631910 18 O 4.616514 3.631578 2.604659 3.009341 4.211778 19 O 4.861786 4.560515 3.806382 3.295477 3.737493 6 7 8 9 10 6 C 0.000000 7 H 2.181037 0.000000 8 H 3.430044 2.491721 0.000000 9 H 2.133214 4.305669 4.999271 0.000000 10 H 1.090328 2.467300 4.303976 2.486984 0.000000 11 C 3.696375 5.315677 4.642201 2.664188 4.591531 12 H 4.605946 6.016011 4.936376 3.705925 5.557726 13 H 4.043509 5.926735 5.583878 2.445524 4.759177 14 S 4.693459 5.834756 4.814774 4.177120 5.585924 15 C 4.218217 4.593313 2.662696 4.636657 5.307288 16 H 4.922524 5.562714 3.711650 4.926615 6.005570 17 H 4.860944 4.772932 2.462209 5.576824 5.924440 18 O 4.858768 5.520683 3.943706 4.862850 5.869643 19 O 4.484405 5.723832 5.250366 3.934605 5.177684 11 12 13 14 15 11 C 0.000000 12 H 1.080540 0.000000 13 H 1.080453 1.799184 0.000000 14 S 2.410000 2.593200 2.894119 0.000000 15 C 2.886744 2.697815 3.964090 3.045527 0.000000 16 H 2.696348 2.113667 3.727207 3.055388 1.085378 17 H 3.953323 3.725108 5.024875 3.714332 1.083367 18 O 2.923892 2.811162 3.766594 1.455153 2.000000 19 O 3.100614 3.653044 3.257760 1.422274 4.099809 16 17 18 19 16 H 0.000000 17 H 1.816890 0.000000 18 O 2.151979 2.399960 0.000000 19 O 4.325508 4.725755 2.623382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754966 0.223040 0.792622 2 6 0 -1.877316 1.210771 0.492005 3 6 0 -0.732176 0.977345 -0.376285 4 6 0 -0.517060 -0.369632 -0.888912 5 6 0 -1.488972 -1.394644 -0.516900 6 6 0 -2.553227 -1.111374 0.271936 7 1 0 -3.619404 0.399116 1.428919 8 1 0 -2.008155 2.219574 0.882582 9 1 0 -1.324264 -2.399516 -0.903200 10 1 0 -3.281920 -1.877214 0.538977 11 6 0 0.623553 -0.710488 -1.574831 12 1 0 1.217510 0.004014 -2.126436 13 1 0 0.822289 -1.731801 -1.866037 14 16 0 2.066032 -0.280867 0.307397 15 6 0 0.206662 1.964657 -0.573286 16 1 0 0.903154 1.965987 -1.405717 17 1 0 0.176657 2.899530 -0.026664 18 8 0 1.752088 1.137621 0.389870 19 8 0 1.825240 -1.353106 1.210272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6515144 0.8064475 0.6930317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0773445810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000439 0.001149 0.001238 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.491379229874E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 0.000213649 0.000283288 -0.000079429 2 6 0.000003803 -0.000296245 -0.000160079 3 6 -0.000688571 -0.000144830 0.000088491 4 6 0.000214695 0.000272939 0.000167518 5 6 -0.000075735 0.000015118 -0.000110591 6 6 0.000145453 -0.000288746 -0.000046200 7 1 -0.000011446 -0.000190739 0.000082848 8 1 -0.000143839 0.000349468 -0.000011406 9 1 -0.000211460 -0.000073333 0.000172728 10 1 -0.000036271 0.000231717 -0.000029835 11 6 -0.002361685 0.002517150 -0.004702414 12 1 -0.000293700 0.000115410 -0.000114889 13 1 -0.000187796 -0.000132600 0.000024741 14 16 0.002552196 -0.001845505 0.005109073 15 6 0.000708500 -0.001127160 0.000060014 16 1 -0.000404131 0.000054229 -0.000236815 17 1 -0.000079809 0.000323649 -0.000012932 18 8 0.000321039 0.000188077 0.000339258 19 8 0.000335106 -0.000251886 -0.000540081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109073 RMS 0.001142401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005666537 RMS 0.000667265 Search for a local minimum. Step number 17 out of a maximum of 97 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 12 13 14 15 16 17 DE= -1.31D-05 DEPred=-2.28D-05 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.9943D+00 1.1950D-01 Trust test= 5.75D-01 RLast= 3.98D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00854 0.01421 0.01996 0.02064 0.02084 Eigenvalues --- 0.02112 0.02122 0.02141 0.02149 0.02181 Eigenvalues --- 0.02653 0.03764 0.04675 0.04973 0.05673 Eigenvalues --- 0.10957 0.11338 0.12831 0.14696 0.15766 Eigenvalues --- 0.16001 0.16038 0.16276 0.16866 0.18567 Eigenvalues --- 0.21927 0.22126 0.23745 0.26002 0.30225 Eigenvalues --- 0.31981 0.32513 0.32626 0.34121 0.34696 Eigenvalues --- 0.34977 0.34990 0.35140 0.36326 0.39571 Eigenvalues --- 0.41716 0.44159 0.46071 0.48690 0.50077 Eigenvalues --- 0.61597 0.67716 0.69785 0.849031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-9.48583931D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70492 0.31930 -0.02422 Iteration 1 RMS(Cart)= 0.00342503 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 0.00021 0.00022 -0.00025 -0.00003 2.56071 R2 2.73356 0.00024 0.00041 0.00010 0.00052 2.73408 R3 2.05549 -0.00011 -0.00004 -0.00021 -0.00025 2.05524 R4 2.75133 0.00007 0.00003 0.00022 0.00024 2.75157 R5 2.05915 0.00034 0.00006 0.00053 0.00059 2.05974 R6 2.75369 -0.00104 0.00019 -0.00046 -0.00028 2.75342 R7 2.60139 -0.00067 -0.00058 -0.00035 -0.00092 2.60046 R8 2.76033 -0.00017 -0.00036 0.00027 -0.00009 2.76024 R9 2.59634 -0.00056 -0.00070 -0.00063 -0.00133 2.59501 R10 2.55996 0.00022 0.00008 -0.00009 -0.00001 2.55995 R11 2.05809 0.00011 0.00015 -0.00001 0.00014 2.05822 R12 2.06042 -0.00015 -0.00009 -0.00018 -0.00027 2.06015 R13 2.04192 0.00018 0.00019 0.00026 0.00045 2.04238 R14 2.04176 0.00016 0.00029 0.00014 0.00043 2.04219 R15 4.55424 -0.00567 0.00000 0.00000 0.00000 4.55424 R16 2.74984 0.00018 0.00013 0.00012 0.00026 2.75010 R17 2.68771 0.00066 -0.00059 0.00132 0.00072 2.68843 R18 2.05107 0.00011 0.00001 0.00043 0.00045 2.05151 R19 2.04727 0.00032 0.00057 0.00017 0.00075 2.04801 R20 3.77945 -0.00045 0.00000 0.00000 0.00000 3.77945 A1 2.09697 -0.00007 0.00015 -0.00009 0.00007 2.09704 A2 2.12528 0.00021 0.00009 0.00064 0.00073 2.12601 A3 2.06092 -0.00013 -0.00025 -0.00055 -0.00079 2.06012 A4 2.12334 -0.00012 -0.00066 0.00048 -0.00018 2.12316 A5 2.11476 0.00023 0.00024 0.00075 0.00099 2.11576 A6 2.04501 -0.00010 0.00042 -0.00125 -0.00083 2.04418 A7 2.06475 0.00008 0.00052 -0.00072 -0.00020 2.06455 A8 2.10223 0.00047 0.00017 0.00153 0.00170 2.10393 A9 2.10824 -0.00056 -0.00065 -0.00069 -0.00134 2.10690 A10 2.04973 0.00040 0.00002 0.00061 0.00064 2.05037 A11 2.12646 -0.00088 -0.00050 -0.00128 -0.00178 2.12468 A12 2.10069 0.00047 0.00024 0.00062 0.00086 2.10155 A13 2.12268 -0.00021 -0.00026 -0.00025 -0.00051 2.12217 A14 2.04485 -0.00016 -0.00004 -0.00085 -0.00089 2.04396 A15 2.11565 0.00036 0.00030 0.00110 0.00140 2.11705 A16 2.10838 -0.00009 0.00021 -0.00009 0.00012 2.10850 A17 2.05622 -0.00014 -0.00025 -0.00062 -0.00087 2.05535 A18 2.11857 0.00023 0.00005 0.00071 0.00075 2.11932 A19 2.14975 0.00003 0.00098 -0.00036 0.00063 2.15038 A20 2.11972 0.00020 0.00045 0.00031 0.00077 2.12049 A21 1.96747 -0.00014 -0.00037 -0.00047 -0.00084 1.96664 A22 2.29480 -0.00045 0.00205 -0.00455 -0.00250 2.29230 A23 2.15110 0.00027 0.00012 0.00143 0.00155 2.15265 A24 2.12682 -0.00006 0.00053 -0.00013 0.00040 2.12722 A25 1.73300 0.00000 0.00068 0.00046 0.00113 1.73413 A26 1.98634 -0.00017 -0.00034 -0.00094 -0.00128 1.98506 A27 1.44446 -0.00045 -0.00179 -0.00144 -0.00323 1.44123 A28 1.70647 0.00023 -0.00060 -0.00081 -0.00141 1.70506 A29 2.14422 -0.00019 -0.00031 -0.00061 -0.00092 2.14331 D1 0.02337 0.00007 0.00022 0.00167 0.00189 0.02526 D2 -3.13169 0.00001 0.00016 0.00019 0.00034 -3.13134 D3 -3.12515 0.00007 0.00000 0.00214 0.00214 -3.12301 D4 0.00298 0.00001 -0.00006 0.00065 0.00059 0.00357 D5 0.00279 0.00001 0.00021 -0.00084 -0.00063 0.00216 D6 3.14012 -0.00004 -0.00030 -0.00092 -0.00122 3.13890 D7 -3.13213 0.00001 0.00041 -0.00129 -0.00088 -3.13300 D8 0.00520 -0.00004 -0.00009 -0.00138 -0.00147 0.00373 D9 -0.03598 -0.00012 -0.00018 -0.00195 -0.00212 -0.03811 D10 -3.04340 -0.00008 -0.00048 -0.00290 -0.00338 -3.04679 D11 3.11856 -0.00006 -0.00012 -0.00054 -0.00065 3.11791 D12 0.11114 -0.00002 -0.00042 -0.00149 -0.00191 0.10923 D13 0.02272 0.00009 -0.00026 0.00137 0.00112 0.02384 D14 -2.99875 0.00021 0.00193 0.00174 0.00368 -2.99507 D15 3.02966 0.00012 0.00011 0.00251 0.00262 3.03228 D16 0.00819 0.00024 0.00230 0.00288 0.00518 0.01337 D17 -2.82031 -0.00015 -0.00275 -0.00205 -0.00480 -2.82511 D18 0.10050 0.00010 -0.00097 -0.00008 -0.00105 0.09945 D19 1.93748 0.00036 -0.00106 -0.00080 -0.00186 1.93562 D20 0.45883 -0.00015 -0.00316 -0.00303 -0.00619 0.45264 D21 -2.90355 0.00010 -0.00137 -0.00107 -0.00244 -2.90599 D22 -1.06657 0.00036 -0.00146 -0.00179 -0.00325 -1.06982 D23 0.00199 0.00000 0.00070 -0.00064 0.00006 0.00205 D24 3.14073 0.00001 0.00034 -0.00054 -0.00020 3.14053 D25 3.02532 -0.00021 -0.00151 -0.00114 -0.00266 3.02266 D26 -0.11912 -0.00020 -0.00187 -0.00104 -0.00292 -0.12204 D27 -0.45381 0.00019 0.00333 0.00012 0.00345 -0.45036 D28 3.03338 -0.00012 -0.00051 0.00208 0.00157 3.03495 D29 2.81135 0.00032 0.00560 0.00051 0.00611 2.81746 D30 0.01536 0.00001 0.00176 0.00246 0.00423 0.01959 D31 -0.01539 -0.00006 -0.00068 0.00033 -0.00034 -0.01574 D32 3.13062 0.00000 -0.00016 0.00043 0.00027 3.13089 D33 3.12916 -0.00007 -0.00030 0.00023 -0.00007 3.12909 D34 -0.00801 -0.00001 0.00022 0.00032 0.00054 -0.00747 D35 -1.77445 0.00017 -0.00591 0.00670 0.00079 -1.77366 D36 0.70479 0.00017 0.00139 -0.00294 -0.00155 0.70324 D37 -1.43555 -0.00005 0.00151 -0.00421 -0.00270 -1.43825 D38 2.87255 0.00018 0.00196 -0.00318 -0.00122 2.87132 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.013101 0.001800 NO RMS Displacement 0.003425 0.001200 NO Predicted change in Energy=-9.089370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952048 0.540933 -0.652909 2 6 0 1.969818 1.366438 -0.217045 3 6 0 0.775709 0.853180 0.439312 4 6 0 0.630732 -0.589889 0.579020 5 6 0 1.715323 -1.428162 0.074561 6 6 0 2.818342 -0.891591 -0.500385 7 1 0 3.852780 0.922555 -1.128189 8 1 0 2.048076 2.447539 -0.331626 9 1 0 1.601211 -2.505894 0.182976 10 1 0 3.630715 -1.519345 -0.867095 11 6 0 -0.535224 -1.158426 1.029629 12 1 0 -1.238016 -0.641334 1.667424 13 1 0 -0.673547 -2.230170 1.040015 14 16 0 -1.833225 -0.351753 -0.833855 15 6 0 -0.257209 1.698974 0.773050 16 1 0 -1.025179 1.445964 1.497456 17 1 0 -0.258945 2.742943 0.482077 18 8 0 -1.635957 1.056782 -0.525658 19 8 0 -1.420647 -1.137056 -1.946074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355069 0.000000 3 C 2.454974 1.456068 0.000000 4 C 2.860929 2.500817 1.457046 0.000000 5 C 2.436399 2.821275 2.494081 1.460657 0.000000 6 C 1.446812 2.428779 2.845981 2.458003 1.354667 7 H 1.087586 2.138401 3.454017 3.947612 3.397234 8 H 2.134370 1.089969 2.180652 3.473342 3.911109 9 H 3.436076 3.910351 3.468506 2.183977 1.089165 10 H 2.179727 3.392475 3.935306 3.457606 2.136295 11 C 4.228455 3.768869 2.472565 1.373222 2.459650 12 H 4.933390 4.227596 2.792296 2.163213 3.446523 13 H 4.867232 4.637151 3.459513 2.145736 2.698522 14 S 4.871188 4.218504 3.143144 2.850264 3.817862 15 C 3.697803 2.459780 1.376106 2.462717 3.762678 16 H 4.611019 3.451934 2.171235 2.780335 4.218482 17 H 4.055555 2.711259 2.154889 3.450898 4.632702 18 O 4.618667 3.632181 2.605524 3.011596 4.215007 19 O 4.858846 4.555467 3.804614 3.299037 3.741927 6 7 8 9 10 6 C 0.000000 7 H 2.180671 0.000000 8 H 3.430973 2.493400 0.000000 9 H 2.134096 4.306156 5.000100 0.000000 10 H 1.090184 2.465839 4.304375 2.488938 0.000000 11 C 3.695748 5.314249 4.639983 2.663991 4.591609 12 H 4.606090 6.014765 4.933127 3.706936 5.558708 13 H 4.044492 5.926923 5.582973 2.446439 4.761199 14 S 4.694646 5.834479 4.811733 4.179667 5.587398 15 C 4.218018 4.594512 2.663644 4.634956 5.306939 16 H 4.922214 5.564391 3.713973 4.923714 6.005124 17 H 4.862589 4.776301 2.464087 5.576732 5.925946 18 O 4.861849 5.523340 3.942582 4.865601 5.872890 19 O 4.485454 5.720137 5.242881 3.941852 5.179440 11 12 13 14 15 11 C 0.000000 12 H 1.080779 0.000000 13 H 1.080683 1.799074 0.000000 14 S 2.410000 2.587378 2.895633 0.000000 15 C 2.882335 2.690525 3.960148 3.044906 0.000000 16 H 2.691053 2.104994 3.721137 3.052824 1.085613 17 H 3.949282 3.717117 5.021458 3.713109 1.083763 18 O 2.921930 2.802063 3.765848 1.455290 2.000000 19 O 3.104712 3.651912 3.266463 1.422657 4.097595 16 17 18 19 16 H 0.000000 17 H 1.816663 0.000000 18 O 2.148838 2.398923 0.000000 19 O 4.322764 4.722273 2.622377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753941 0.225414 0.794485 2 6 0 -1.873964 1.211663 0.495875 3 6 0 -0.730875 0.977721 -0.375190 4 6 0 -0.519382 -0.368703 -0.890356 5 6 0 -1.492747 -1.392747 -0.519663 6 6 0 -2.555633 -1.108594 0.270688 7 1 0 -3.618026 0.401442 1.431049 8 1 0 -2.001206 2.220424 0.888612 9 1 0 -1.329446 -2.396808 -0.908862 10 1 0 -3.285914 -1.872740 0.537652 11 6 0 0.621325 -0.709268 -1.574857 12 1 0 1.219716 0.006061 -2.121039 13 1 0 0.818974 -1.729804 -1.870351 14 16 0 2.065911 -0.284131 0.306772 15 6 0 0.209351 1.962482 -0.574913 16 1 0 0.907198 1.961257 -1.406516 17 1 0 0.182818 2.898376 -0.029074 18 8 0 1.755776 1.135483 0.386670 19 8 0 1.822537 -1.351723 1.215049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517932 0.8059333 0.6932770 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0812804565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000103 0.000653 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.492529419228E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9999 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 0.000073666 0.000211237 -0.000020983 2 6 0.000011732 -0.000121019 0.000031136 3 6 -0.000411601 -0.000130795 0.000094743 4 6 0.000364597 0.000333224 -0.000237652 5 6 0.000036692 0.000010744 -0.000012054 6 6 0.000058879 -0.000214486 -0.000032243 7 1 -0.000012581 -0.000105156 0.000023497 8 1 -0.000086532 0.000169912 -0.000054672 9 1 -0.000093375 -0.000032266 0.000102578 10 1 -0.000020851 0.000131653 -0.000018071 11 6 -0.002964643 0.001886360 -0.004357665 12 1 -0.000148124 0.000043870 0.000040824 13 1 -0.000147617 -0.000033120 -0.000019249 14 16 0.002613027 -0.001853966 0.004624482 15 6 0.000459256 -0.000419343 -0.000036084 16 1 -0.000170240 0.000065318 -0.000123756 17 1 -0.000011977 0.000168192 0.000042278 18 8 0.000192693 0.000042710 0.000185691 19 8 0.000256998 -0.000153071 -0.000232800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624482 RMS 0.001063132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488933 RMS 0.000611068 Search for a local minimum. Step number 18 out of a maximum of 97 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 12 13 14 15 16 17 18 DE= -1.15D-05 DEPred=-9.09D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.9943D+00 5.2830D-02 Trust test= 1.27D+00 RLast= 1.76D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00832 0.01460 0.01911 0.02064 0.02084 Eigenvalues --- 0.02116 0.02121 0.02139 0.02153 0.02243 Eigenvalues --- 0.02682 0.03812 0.04794 0.05050 0.05519 Eigenvalues --- 0.10916 0.11021 0.13027 0.14737 0.15107 Eigenvalues --- 0.15944 0.16001 0.16072 0.16517 0.18206 Eigenvalues --- 0.21978 0.22223 0.23972 0.25568 0.29961 Eigenvalues --- 0.30686 0.32462 0.32676 0.33409 0.34696 Eigenvalues --- 0.34818 0.34984 0.35152 0.35850 0.39566 Eigenvalues --- 0.41701 0.44155 0.46086 0.49094 0.51476 Eigenvalues --- 0.61936 0.63469 0.70063 0.834331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.50663141D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64082 -0.48294 -0.20235 0.04447 Iteration 1 RMS(Cart)= 0.00301589 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56071 0.00006 -0.00014 0.00005 -0.00009 2.56062 R2 2.73408 0.00015 0.00015 0.00036 0.00051 2.73459 R3 2.05524 -0.00006 -0.00017 -0.00009 -0.00026 2.05498 R4 2.75157 -0.00001 0.00022 -0.00011 0.00011 2.75168 R5 2.05974 0.00017 0.00041 0.00034 0.00074 2.06049 R6 2.75342 -0.00047 -0.00033 -0.00016 -0.00049 2.75293 R7 2.60046 -0.00043 -0.00034 -0.00065 -0.00099 2.59947 R8 2.76024 -0.00004 0.00017 -0.00031 -0.00014 2.76010 R9 2.59501 0.00020 -0.00048 0.00085 0.00037 2.59538 R10 2.55995 0.00009 -0.00004 0.00006 0.00002 2.55997 R11 2.05822 0.00005 0.00005 0.00004 0.00009 2.05831 R12 2.06015 -0.00009 -0.00017 -0.00018 -0.00035 2.05980 R13 2.04238 0.00014 0.00025 0.00040 0.00064 2.04302 R14 2.04219 0.00005 0.00016 0.00005 0.00021 2.04240 R15 4.55424 -0.00549 0.00000 0.00000 0.00000 4.55424 R16 2.75010 0.00014 -0.00004 0.00058 0.00054 2.75064 R17 2.68843 0.00034 0.00067 0.00061 0.00128 2.68971 R18 2.05151 0.00002 0.00030 -0.00005 0.00025 2.05176 R19 2.04801 0.00015 0.00025 0.00049 0.00075 2.04876 R20 3.77945 -0.00025 0.00000 0.00000 0.00000 3.77945 A1 2.09704 -0.00003 -0.00002 0.00002 0.00000 2.09704 A2 2.12601 0.00011 0.00052 0.00030 0.00082 2.12683 A3 2.06012 -0.00008 -0.00050 -0.00033 -0.00082 2.05930 A4 2.12316 -0.00006 0.00022 -0.00014 0.00008 2.12324 A5 2.11576 0.00010 0.00056 0.00028 0.00083 2.11659 A6 2.04418 -0.00004 -0.00079 -0.00011 -0.00089 2.04328 A7 2.06455 0.00006 -0.00042 0.00004 -0.00038 2.06417 A8 2.10393 0.00010 0.00090 -0.00100 -0.00010 2.10384 A9 2.10690 -0.00017 -0.00040 0.00097 0.00057 2.10747 A10 2.05037 0.00016 0.00044 0.00027 0.00071 2.05108 A11 2.12468 -0.00038 -0.00092 0.00009 -0.00083 2.12385 A12 2.10155 0.00021 0.00047 -0.00035 0.00013 2.10168 A13 2.12217 -0.00009 -0.00021 -0.00018 -0.00039 2.12178 A14 2.04396 -0.00008 -0.00065 -0.00045 -0.00110 2.04286 A15 2.11705 0.00017 0.00085 0.00063 0.00149 2.11853 A16 2.10850 -0.00005 -0.00004 -0.00001 -0.00006 2.10845 A17 2.05535 -0.00008 -0.00054 -0.00036 -0.00090 2.05445 A18 2.11932 0.00013 0.00058 0.00037 0.00095 2.12027 A19 2.15038 0.00000 -0.00016 0.00022 0.00005 2.15043 A20 2.12049 0.00015 0.00027 0.00087 0.00113 2.12162 A21 1.96664 -0.00011 -0.00050 0.00005 -0.00045 1.96619 A22 2.29230 -0.00022 -0.00218 -0.00151 -0.00369 2.28861 A23 2.15265 0.00018 0.00118 0.00073 0.00191 2.15456 A24 2.12722 -0.00004 -0.00004 -0.00006 -0.00011 2.12711 A25 1.73413 -0.00040 0.00028 -0.00046 -0.00017 1.73396 A26 1.98506 -0.00011 -0.00080 -0.00061 -0.00142 1.98365 A27 1.44123 -0.00017 -0.00145 -0.00082 -0.00227 1.43896 A28 1.70506 0.00042 -0.00052 0.00105 0.00053 1.70559 A29 2.14331 -0.00040 -0.00032 -0.00003 -0.00034 2.14296 D1 0.02526 0.00003 0.00105 -0.00016 0.00089 0.02614 D2 -3.13134 0.00003 0.00016 0.00192 0.00207 -3.12927 D3 -3.12301 0.00002 0.00139 -0.00081 0.00058 -3.12243 D4 0.00357 0.00002 0.00050 0.00127 0.00177 0.00534 D5 0.00216 0.00002 -0.00049 0.00017 -0.00032 0.00184 D6 3.13890 -0.00001 -0.00052 -0.00016 -0.00068 3.13822 D7 -3.13300 0.00003 -0.00083 0.00079 -0.00003 -3.13304 D8 0.00373 -0.00001 -0.00085 0.00046 -0.00039 0.00335 D9 -0.03811 -0.00009 -0.00131 -0.00042 -0.00173 -0.03984 D10 -3.04679 -0.00002 -0.00200 -0.00057 -0.00257 -3.04936 D11 3.11791 -0.00008 -0.00047 -0.00242 -0.00288 3.11502 D12 0.10923 -0.00001 -0.00115 -0.00257 -0.00372 0.10550 D13 0.02384 0.00009 0.00101 0.00095 0.00196 0.02580 D14 -2.99507 0.00015 0.00108 0.00079 0.00187 -2.99320 D15 3.03228 0.00004 0.00180 0.00095 0.00275 3.03503 D16 0.01337 0.00010 0.00188 0.00079 0.00266 0.01603 D17 -2.82511 -0.00010 -0.00187 -0.00136 -0.00323 -2.82835 D18 0.09945 0.00011 -0.00001 -0.00111 -0.00113 0.09832 D19 1.93562 0.00033 -0.00047 -0.00017 -0.00064 1.93498 D20 0.45264 -0.00005 -0.00258 -0.00144 -0.00402 0.44861 D21 -2.90599 0.00016 -0.00072 -0.00120 -0.00191 -2.90790 D22 -1.06982 0.00039 -0.00118 -0.00025 -0.00142 -1.07124 D23 0.00205 -0.00003 -0.00052 -0.00097 -0.00149 0.00056 D24 3.14053 -0.00002 -0.00065 -0.00115 -0.00179 3.13874 D25 3.02266 -0.00014 -0.00069 -0.00078 -0.00147 3.02119 D26 -0.12204 -0.00012 -0.00082 -0.00095 -0.00177 -0.12381 D27 -0.45036 0.00003 0.00000 0.00085 0.00085 -0.44951 D28 3.03495 -0.00011 0.00154 -0.00330 -0.00176 3.03319 D29 2.81746 0.00009 0.00009 0.00063 0.00072 2.81818 D30 0.01959 -0.00004 0.00162 -0.00352 -0.00189 0.01769 D31 -0.01574 -0.00002 0.00023 0.00041 0.00065 -0.01509 D32 3.13089 0.00002 0.00026 0.00076 0.00102 3.13191 D33 3.12909 -0.00004 0.00037 0.00060 0.00097 3.13006 D34 -0.00747 0.00000 0.00040 0.00095 0.00135 -0.00612 D35 -1.77366 0.00029 0.00362 0.00457 0.00819 -1.76547 D36 0.70324 0.00019 -0.00159 -0.00064 -0.00223 0.70102 D37 -1.43825 0.00000 -0.00261 -0.00131 -0.00392 -1.44217 D38 2.87132 0.00016 -0.00171 -0.00053 -0.00224 2.86909 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.017603 0.001800 NO RMS Displacement 0.003016 0.001200 NO Predicted change in Energy=-3.976319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951057 0.540510 -0.654200 2 6 0 1.968336 1.365713 -0.219014 3 6 0 0.775140 0.852418 0.439100 4 6 0 0.631107 -0.590453 0.579126 5 6 0 1.716011 -1.428927 0.075889 6 6 0 2.818404 -0.892222 -0.500157 7 1 0 3.851484 0.921405 -1.130324 8 1 0 2.044133 2.447119 -0.336079 9 1 0 1.601608 -2.506402 0.186977 10 1 0 3.631223 -1.518888 -0.867186 11 6 0 -0.535319 -1.158708 1.029474 12 1 0 -1.239039 -0.640805 1.666164 13 1 0 -0.675497 -2.230327 1.039352 14 16 0 -1.832928 -0.351064 -0.833862 15 6 0 -0.256594 1.698074 0.774683 16 1 0 -1.026099 1.445690 1.497873 17 1 0 -0.257898 2.742762 0.484818 18 8 0 -1.636991 1.057367 -0.523007 19 8 0 -1.411332 -1.131573 -1.946940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355023 0.000000 3 C 2.455037 1.456125 0.000000 4 C 2.860479 2.500358 1.456787 0.000000 5 C 2.436606 2.821461 2.494332 1.460583 0.000000 6 C 1.447082 2.428977 2.846208 2.457679 1.354678 7 H 1.087448 2.138724 3.454235 3.946994 3.396948 8 H 2.135151 1.090362 2.180440 3.472907 3.911664 9 H 3.436897 3.910574 3.468182 2.183235 1.089211 10 H 2.179245 3.392085 3.935312 3.457530 2.136709 11 C 4.228111 3.768250 2.471937 1.373418 2.459843 12 H 4.933204 4.226968 2.791472 2.163708 3.447090 13 H 4.868014 4.637332 3.459475 2.146675 2.699966 14 S 4.869671 4.216037 3.141786 2.850493 3.818953 15 C 3.697389 2.459312 1.375582 2.462440 3.762661 16 H 4.611783 3.452643 2.171966 2.781422 4.219553 17 H 4.055203 2.710676 2.154684 3.451021 4.633198 18 O 4.618932 3.631235 2.605001 3.012354 4.216984 19 O 4.847419 4.543602 3.796059 3.293231 3.736379 6 7 8 9 10 6 C 0.000000 7 H 2.180277 0.000000 8 H 3.431854 2.495024 0.000000 9 H 2.135023 4.306632 5.000679 0.000000 10 H 1.089998 2.464302 4.304665 2.491141 0.000000 11 C 3.695707 5.313722 4.638998 2.663182 4.592072 12 H 4.606409 6.014505 4.931883 3.706443 5.559528 13 H 4.045734 5.927434 5.582715 2.447033 4.763285 14 S 4.694583 5.832633 4.807205 4.181344 5.587654 15 C 4.217875 4.594407 2.662369 4.634213 5.306572 16 H 4.923227 5.565350 3.713835 4.923650 6.006071 17 H 4.862810 4.776301 2.461834 5.576755 5.925778 18 O 4.863329 5.523647 3.939165 4.867551 5.874490 19 O 4.476733 5.707785 5.228972 3.939742 5.171387 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.080794 1.799182 0.000000 14 S 2.410000 2.585882 2.894859 0.000000 15 C 2.881633 2.688920 3.959528 3.044866 0.000000 16 H 2.691310 2.104073 3.721057 3.052259 1.085744 17 H 3.949061 3.715742 5.021306 3.713677 1.084158 18 O 2.921450 2.799040 3.764887 1.455575 2.000000 19 O 3.102769 3.650351 3.265984 1.423334 4.092377 16 17 18 19 16 H 0.000000 17 H 1.816263 0.000000 18 O 2.146612 2.399617 0.000000 19 O 4.319424 4.717449 2.621061 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752056 0.229370 0.794394 2 6 0 -1.869673 1.213630 0.496535 3 6 0 -0.727743 0.977916 -0.375666 4 6 0 -0.519366 -0.368747 -0.890744 5 6 0 -1.495085 -1.390968 -0.521502 6 6 0 -2.557055 -1.104959 0.269428 7 1 0 -3.615651 0.406094 1.431195 8 1 0 -1.992624 2.222542 0.891338 9 1 0 -1.333389 -2.394428 -0.913040 10 1 0 -3.289237 -1.866866 0.536828 11 6 0 0.621496 -0.711136 -1.574470 12 1 0 1.222339 0.003667 -2.119323 13 1 0 0.819379 -1.731907 -1.869401 14 16 0 2.065617 -0.287319 0.307815 15 6 0 0.212905 1.961244 -0.576850 16 1 0 0.912697 1.959127 -1.406986 17 1 0 0.187192 2.898187 -0.031988 18 8 0 1.758955 1.133507 0.384700 19 8 0 1.810905 -1.350685 1.218997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6516987 0.8066022 0.6941265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1313553228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000324 0.000298 0.000852 Ang= 0.11 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) = -0.492995260174E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 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 -0.000032051 0.000069918 0.000002157 2 6 0.000036238 0.000093372 -0.000030537 3 6 0.000012098 -0.000245261 0.000079649 4 6 -0.000012311 0.000050788 -0.000050610 5 6 0.000050630 0.000034203 0.000001106 6 6 -0.000018253 -0.000079880 0.000015603 7 1 0.000001076 -0.000011616 -0.000008322 8 1 0.000022651 -0.000030607 -0.000019134 9 1 0.000022265 -0.000014599 0.000000144 10 1 0.000004899 0.000011642 0.000005892 11 6 -0.003101186 0.001959896 -0.004438189 12 1 0.000018974 -0.000036670 0.000017961 13 1 -0.000010802 0.000054522 0.000019401 14 16 0.002953632 -0.002024459 0.004239615 15 6 -0.000018089 0.000104944 -0.000022476 16 1 0.000002309 0.000015008 -0.000046355 17 1 0.000000514 0.000023347 0.000060250 18 8 0.000050216 0.000000614 0.000107690 19 8 0.000017188 0.000024839 0.000066156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438189 RMS 0.001060441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448288 RMS 0.000597585 Search for a local minimum. Step number 19 out of a maximum of 97 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 12 13 14 15 16 17 18 19 DE= -4.66D-06 DEPred=-3.98D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.9943D+00 4.7798D-02 Trust test= 1.17D+00 RLast= 1.59D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00795 0.01371 0.01853 0.02066 0.02094 Eigenvalues --- 0.02118 0.02125 0.02149 0.02152 0.02255 Eigenvalues --- 0.02686 0.04080 0.04606 0.04981 0.05436 Eigenvalues --- 0.10940 0.11037 0.13067 0.14547 0.15296 Eigenvalues --- 0.15945 0.16002 0.16078 0.16557 0.17946 Eigenvalues --- 0.21925 0.22112 0.24077 0.25283 0.29610 Eigenvalues --- 0.30436 0.32465 0.32675 0.33350 0.34714 Eigenvalues --- 0.34955 0.34991 0.35149 0.35651 0.39627 Eigenvalues --- 0.41747 0.43885 0.46086 0.49078 0.51665 Eigenvalues --- 0.61960 0.63526 0.70155 0.849581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.27722946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05748 0.03846 -0.04671 -0.07234 0.02311 Iteration 1 RMS(Cart)= 0.00089631 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 -0.00002 -0.00005 -0.00005 -0.00010 2.56052 R2 2.73459 0.00007 0.00004 0.00008 0.00012 2.73471 R3 2.05498 0.00000 -0.00005 0.00002 -0.00003 2.05494 R4 2.75168 0.00006 0.00007 0.00007 0.00014 2.75182 R5 2.06049 -0.00003 0.00013 -0.00011 0.00001 2.06050 R6 2.75293 -0.00023 -0.00012 -0.00029 -0.00041 2.75252 R7 2.59947 -0.00003 -0.00008 0.00014 0.00005 2.59953 R8 2.76010 0.00003 0.00006 -0.00003 0.00003 2.76013 R9 2.59538 0.00001 0.00001 0.00010 0.00011 2.59549 R10 2.55997 -0.00001 -0.00001 -0.00007 -0.00008 2.55990 R11 2.05831 0.00001 0.00002 0.00001 0.00003 2.05834 R12 2.05980 -0.00001 -0.00006 0.00000 -0.00006 2.05974 R13 2.04302 -0.00002 0.00008 -0.00013 -0.00004 2.04298 R14 2.04240 -0.00005 0.00003 -0.00023 -0.00020 2.04221 R15 4.55424 -0.00545 0.00000 0.00000 0.00000 4.55424 R16 2.75064 0.00014 -0.00005 0.00023 0.00019 2.75082 R17 2.68971 -0.00006 0.00018 -0.00001 0.00016 2.68987 R18 2.05176 -0.00004 0.00007 -0.00018 -0.00011 2.05165 R19 2.04876 0.00001 0.00007 -0.00003 0.00003 2.04879 R20 3.77945 -0.00014 0.00000 0.00000 0.00000 3.77945 A1 2.09704 0.00000 -0.00001 0.00002 0.00002 2.09705 A2 2.12683 0.00001 0.00016 0.00001 0.00017 2.12700 A3 2.05930 -0.00001 -0.00016 -0.00003 -0.00019 2.05911 A4 2.12324 -0.00008 0.00009 -0.00015 -0.00006 2.12317 A5 2.11659 0.00001 0.00013 -0.00016 -0.00003 2.11656 A6 2.04328 0.00007 -0.00022 0.00031 0.00009 2.04337 A7 2.06417 0.00008 -0.00014 0.00015 0.00002 2.06419 A8 2.10384 0.00020 0.00007 -0.00030 -0.00023 2.10361 A9 2.10747 -0.00029 0.00008 0.00010 0.00019 2.10766 A10 2.05108 0.00002 0.00012 -0.00003 0.00009 2.05116 A11 2.12385 -0.00024 -0.00016 -0.00018 -0.00034 2.12351 A12 2.10168 0.00021 0.00008 0.00024 0.00032 2.10200 A13 2.12178 -0.00004 -0.00004 0.00000 -0.00004 2.12175 A14 2.04286 0.00004 -0.00020 0.00016 -0.00004 2.04282 A15 2.11853 0.00000 0.00024 -0.00016 0.00008 2.11862 A16 2.10845 0.00000 -0.00003 -0.00001 -0.00004 2.10840 A17 2.05445 -0.00001 -0.00016 0.00000 -0.00016 2.05429 A18 2.12027 0.00001 0.00019 0.00001 0.00021 2.12048 A19 2.15043 0.00001 -0.00013 -0.00004 -0.00017 2.15026 A20 2.12162 0.00002 0.00007 -0.00004 0.00003 2.12165 A21 1.96619 -0.00003 -0.00014 -0.00013 -0.00027 1.96592 A22 2.28861 0.00000 -0.00048 -0.00018 -0.00067 2.28795 A23 2.15456 0.00001 0.00039 -0.00014 0.00025 2.15481 A24 2.12711 0.00005 -0.00007 0.00017 0.00011 2.12722 A25 1.73396 -0.00049 -0.00006 0.00005 -0.00001 1.73395 A26 1.98365 -0.00004 -0.00025 -0.00017 -0.00042 1.98323 A27 1.43896 -0.00004 -0.00035 -0.00029 -0.00063 1.43833 A28 1.70559 0.00044 0.00003 0.00087 0.00091 1.70649 A29 2.14296 -0.00042 0.00001 0.00075 0.00076 2.14372 D1 0.02614 0.00002 0.00017 -0.00044 -0.00026 0.02588 D2 -3.12927 0.00000 0.00014 -0.00012 0.00002 -3.12925 D3 -3.12243 0.00002 0.00025 -0.00031 -0.00006 -3.12249 D4 0.00534 0.00000 0.00022 0.00000 0.00022 0.00556 D5 0.00184 0.00003 -0.00010 0.00072 0.00062 0.00246 D6 3.13822 0.00000 -0.00004 0.00052 0.00047 3.13870 D7 -3.13304 0.00003 -0.00018 0.00060 0.00042 -3.13261 D8 0.00335 0.00000 -0.00012 0.00040 0.00027 0.00362 D9 -0.03984 -0.00008 -0.00030 -0.00046 -0.00076 -0.04060 D10 -3.04936 0.00002 -0.00045 -0.00009 -0.00053 -3.04989 D11 3.11502 -0.00006 -0.00027 -0.00075 -0.00103 3.11399 D12 0.10550 0.00004 -0.00042 -0.00039 -0.00080 0.10470 D13 0.02580 0.00008 0.00036 0.00104 0.00140 0.02719 D14 -2.99320 0.00014 -0.00001 0.00082 0.00081 -2.99239 D15 3.03503 0.00002 0.00050 0.00064 0.00114 3.03617 D16 0.01603 0.00008 0.00014 0.00042 0.00055 0.01658 D17 -2.82835 -0.00004 -0.00035 -0.00028 -0.00063 -2.82898 D18 0.09832 0.00011 0.00008 -0.00112 -0.00103 0.09729 D19 1.93498 0.00032 0.00006 0.00005 0.00011 1.93509 D20 0.44861 0.00003 -0.00048 0.00010 -0.00038 0.44823 D21 -2.90790 0.00018 -0.00005 -0.00074 -0.00079 -2.90869 D22 -1.07124 0.00039 -0.00007 0.00043 0.00035 -1.07089 D23 0.00056 -0.00003 -0.00030 -0.00078 -0.00109 -0.00053 D24 3.13874 -0.00001 -0.00038 -0.00057 -0.00095 3.13779 D25 3.02119 -0.00011 0.00004 -0.00059 -0.00056 3.02064 D26 -0.12381 -0.00009 -0.00004 -0.00038 -0.00042 -0.12424 D27 -0.44951 -0.00006 -0.00043 -0.00026 -0.00069 -0.45020 D28 3.03319 -0.00003 0.00029 0.00055 0.00084 3.03403 D29 2.81818 0.00001 -0.00081 -0.00047 -0.00128 2.81690 D30 0.01769 0.00004 -0.00008 0.00034 0.00025 0.01795 D31 -0.01509 -0.00003 0.00017 -0.00009 0.00008 -0.01501 D32 3.13191 0.00001 0.00011 0.00012 0.00024 3.13215 D33 3.13006 -0.00005 0.00026 -0.00032 -0.00006 3.13000 D34 -0.00612 -0.00002 0.00020 -0.00010 0.00010 -0.00602 D35 -1.76547 0.00008 0.00150 0.00110 0.00260 -1.76287 D36 0.70102 0.00005 -0.00042 -0.00093 -0.00135 0.69966 D37 -1.44217 0.00002 -0.00078 -0.00076 -0.00154 -1.44371 D38 2.86909 0.00010 -0.00050 -0.00048 -0.00098 2.86811 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003169 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-4.627138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950743 0.540396 -0.654699 2 6 0 1.967966 1.365489 -0.219594 3 6 0 0.775056 0.852038 0.439087 4 6 0 0.631064 -0.590646 0.578834 5 6 0 1.716414 -1.429084 0.076452 6 6 0 2.818671 -0.892354 -0.499739 7 1 0 3.850962 0.921145 -1.131290 8 1 0 2.043356 2.446854 -0.337372 9 1 0 1.602306 -2.506532 0.188231 10 1 0 3.631823 -1.518755 -0.866388 11 6 0 -0.535693 -1.158611 1.028860 12 1 0 -1.239017 -0.640611 1.665870 13 1 0 -0.675904 -2.230114 1.039385 14 16 0 -1.833488 -0.351035 -0.834376 15 6 0 -0.256445 1.697857 0.775092 16 1 0 -1.026062 1.445632 1.498131 17 1 0 -0.257396 2.742791 0.486043 18 8 0 -1.637542 1.057124 -0.521840 19 8 0 -1.410006 -1.129896 -1.948002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354970 0.000000 3 C 2.455015 1.456202 0.000000 4 C 2.860379 2.500251 1.456572 0.000000 5 C 2.436596 2.821446 2.494229 1.460599 0.000000 6 C 1.447145 2.428998 2.846165 2.457634 1.354638 7 H 1.087430 2.138763 3.454281 3.946869 3.396839 8 H 2.135095 1.090370 2.180575 3.472810 3.911654 9 H 3.436945 3.910572 3.468035 2.183231 1.089225 10 H 2.179171 3.391994 3.935231 3.457543 2.136768 11 C 4.228029 3.768026 2.471559 1.373474 2.460127 12 H 4.932941 4.226600 2.790966 2.163643 3.447103 13 H 4.868082 4.637180 3.459091 2.146656 2.700385 14 S 4.869887 4.216096 3.142229 2.851069 3.820158 15 C 3.697306 2.459242 1.375610 2.462405 3.762716 16 H 4.611844 3.452709 2.172085 2.781655 4.219756 17 H 4.055119 2.710557 2.154787 3.451054 4.633382 18 O 4.619201 3.631271 2.605009 3.012176 4.217606 19 O 4.845477 4.541479 3.794833 3.292668 3.736634 6 7 8 9 10 6 C 0.000000 7 H 2.180197 0.000000 8 H 3.431878 2.495102 0.000000 9 H 2.135046 4.306572 5.000682 0.000000 10 H 1.089966 2.464003 4.304549 2.491358 0.000000 11 C 3.695844 5.313603 4.638691 2.663567 4.592369 12 H 4.606308 6.014240 4.931469 3.706507 5.559546 13 H 4.046055 5.927461 5.582461 2.447675 4.763876 14 S 4.695486 5.832631 4.806778 4.182891 5.588758 15 C 4.217905 4.594384 2.662264 4.634248 5.306569 16 H 4.923376 5.565456 3.713871 4.923795 6.006199 17 H 4.862944 4.776271 2.461513 5.576968 5.925864 18 O 4.864029 5.523911 3.938830 4.868312 5.875378 19 O 4.476114 5.705399 5.226182 3.941148 5.171184 11 12 13 14 15 11 C 0.000000 12 H 1.081097 0.000000 13 H 1.080690 1.798917 0.000000 14 S 2.410000 2.586210 2.895155 0.000000 15 C 2.881282 2.688376 3.959136 3.045556 0.000000 16 H 2.691237 2.103781 3.720776 3.052956 1.085686 17 H 3.948802 3.715236 5.021068 3.714746 1.084175 18 O 2.920312 2.797714 3.764055 1.455674 2.000000 19 O 3.102734 3.650851 3.267089 1.423420 4.091715 16 17 18 19 16 H 0.000000 17 H 1.815982 0.000000 18 O 2.145956 2.400439 0.000000 19 O 4.319328 4.717075 2.620834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751627 0.229882 0.794906 2 6 0 -1.868862 1.213793 0.497265 3 6 0 -0.727395 0.977862 -0.375613 4 6 0 -0.519518 -0.368647 -0.890686 5 6 0 -1.496094 -1.390415 -0.522393 6 6 0 -2.557775 -1.104230 0.268795 7 1 0 -3.614863 0.406511 1.432188 8 1 0 -1.990971 2.222474 0.892941 9 1 0 -1.335123 -2.393667 -0.914799 10 1 0 -3.290582 -1.865631 0.535794 11 6 0 0.621539 -0.711035 -1.574198 12 1 0 1.222158 0.003831 -2.119171 13 1 0 0.819022 -1.731531 -1.869967 14 16 0 2.066084 -0.288150 0.307970 15 6 0 0.213282 1.961165 -0.576971 16 1 0 0.913146 1.959126 -1.406970 17 1 0 0.187460 2.898404 -0.032588 18 8 0 1.759725 1.132914 0.383506 19 8 0 1.809164 -1.350335 1.220046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517729 0.8065088 0.6941717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1337671679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000011 0.000159 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.493048537965E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 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 0.000011342 -0.000001563 0.000011109 2 6 -0.000013535 0.000111203 -0.000011473 3 6 0.000044690 -0.000060113 0.000006360 4 6 -0.000041562 -0.000050390 0.000005291 5 6 -0.000022126 0.000001300 0.000001418 6 6 -0.000002052 -0.000017727 -0.000012695 7 1 0.000001805 0.000005629 -0.000015086 8 1 0.000017720 -0.000034828 -0.000005597 9 1 0.000023961 -0.000007081 -0.000002873 10 1 0.000009750 -0.000009183 0.000011964 11 6 -0.003048272 0.001934052 -0.004406996 12 1 -0.000013256 -0.000014348 -0.000005397 13 1 -0.000020755 0.000004896 -0.000013075 14 16 0.003069778 -0.002010771 0.004282963 15 6 -0.000015660 0.000108762 -0.000020380 16 1 -0.000003080 -0.000013252 -0.000005513 17 1 -0.000000846 0.000002969 0.000020669 18 8 0.000019748 0.000011408 0.000064964 19 8 -0.000017647 0.000039039 0.000094347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406996 RMS 0.001062279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005494765 RMS 0.000601678 Search for a local minimum. Step number 20 out of a maximum of 97 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 12 13 14 15 16 17 18 19 20 DE= -5.33D-07 DEPred=-4.63D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.57D-03 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00742 0.01287 0.01803 0.02058 0.02077 Eigenvalues --- 0.02119 0.02123 0.02147 0.02155 0.02260 Eigenvalues --- 0.02690 0.04203 0.04509 0.05128 0.05241 Eigenvalues --- 0.10964 0.11266 0.12898 0.14863 0.15690 Eigenvalues --- 0.15789 0.16002 0.16040 0.17108 0.17504 Eigenvalues --- 0.21244 0.22054 0.23712 0.25691 0.29225 Eigenvalues --- 0.30423 0.32501 0.32673 0.33269 0.34774 Eigenvalues --- 0.34961 0.34994 0.35151 0.35562 0.39657 Eigenvalues --- 0.41738 0.44235 0.46087 0.50320 0.51699 Eigenvalues --- 0.60779 0.64502 0.71237 0.849611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.07762722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32583 -0.27640 -0.15135 0.06668 0.03524 Iteration 1 RMS(Cart)= 0.00047117 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56052 0.00003 -0.00001 0.00004 0.00003 2.56055 R2 2.73471 0.00005 0.00006 0.00001 0.00008 2.73478 R3 2.05494 0.00001 -0.00001 0.00002 0.00001 2.05496 R4 2.75182 0.00002 0.00004 0.00009 0.00013 2.75195 R5 2.06050 -0.00003 -0.00001 -0.00009 -0.00009 2.06041 R6 2.75252 -0.00006 -0.00011 0.00014 0.00003 2.75255 R7 2.59953 -0.00004 -0.00001 0.00012 0.00011 2.59963 R8 2.76013 0.00000 -0.00003 0.00004 0.00001 2.76014 R9 2.59549 0.00001 0.00010 -0.00015 -0.00005 2.59544 R10 2.55990 0.00002 -0.00001 0.00002 0.00001 2.55990 R11 2.05834 0.00000 0.00002 0.00000 0.00002 2.05835 R12 2.05974 0.00001 -0.00002 0.00002 0.00000 2.05974 R13 2.04298 0.00000 0.00000 0.00000 0.00000 2.04298 R14 2.04221 0.00000 -0.00006 0.00003 -0.00003 2.04217 R15 4.55424 -0.00549 0.00000 0.00000 0.00000 4.55424 R16 2.75082 0.00009 0.00006 0.00002 0.00008 2.75091 R17 2.68987 -0.00010 -0.00004 -0.00005 -0.00009 2.68979 R18 2.05165 0.00000 -0.00007 0.00008 0.00001 2.05166 R19 2.04879 0.00000 0.00005 -0.00004 0.00000 2.04880 R20 3.77945 -0.00017 0.00000 0.00000 0.00000 3.77945 A1 2.09705 0.00001 0.00002 0.00002 0.00004 2.09709 A2 2.12700 -0.00001 0.00004 -0.00001 0.00004 2.12704 A3 2.05911 0.00000 -0.00006 -0.00002 -0.00008 2.05903 A4 2.12317 -0.00007 -0.00008 -0.00005 -0.00012 2.12305 A5 2.11656 0.00001 -0.00004 -0.00003 -0.00007 2.11649 A6 2.04337 0.00006 0.00012 0.00007 0.00019 2.04357 A7 2.06419 0.00007 0.00007 0.00002 0.00009 2.06427 A8 2.10361 0.00019 -0.00024 -0.00002 -0.00027 2.10334 A9 2.10766 -0.00027 0.00016 0.00000 0.00016 2.10782 A10 2.05116 0.00000 0.00001 -0.00005 -0.00004 2.05112 A11 2.12351 -0.00013 -0.00004 0.00009 0.00006 2.12356 A12 2.10200 0.00012 0.00005 -0.00005 0.00001 2.10200 A13 2.12175 -0.00003 -0.00001 0.00002 0.00000 2.12175 A14 2.04282 0.00004 0.00001 0.00009 0.00010 2.04292 A15 2.11862 -0.00001 0.00000 -0.00011 -0.00011 2.11851 A16 2.10840 0.00001 -0.00001 0.00002 0.00002 2.10842 A17 2.05429 0.00000 -0.00005 0.00000 -0.00005 2.05424 A18 2.12048 -0.00001 0.00005 -0.00003 0.00003 2.12051 A19 2.15026 0.00002 0.00000 0.00009 0.00009 2.15035 A20 2.12165 0.00001 0.00004 0.00003 0.00008 2.12173 A21 1.96592 -0.00002 -0.00008 0.00000 -0.00008 1.96584 A22 2.28795 0.00004 0.00015 -0.00004 0.00011 2.28806 A23 2.15481 -0.00001 0.00005 -0.00010 -0.00004 2.15476 A24 2.12722 0.00005 0.00005 0.00011 0.00016 2.12738 A25 1.73395 -0.00050 -0.00005 -0.00013 -0.00018 1.73377 A26 1.98323 -0.00001 -0.00013 0.00001 -0.00012 1.98311 A27 1.43833 -0.00001 -0.00023 -0.00016 -0.00040 1.43793 A28 1.70649 0.00041 0.00040 0.00016 0.00056 1.70705 A29 2.14372 -0.00054 0.00030 0.00019 0.00049 2.14421 D1 0.02588 0.00003 -0.00021 0.00020 -0.00001 0.02587 D2 -3.12925 0.00000 0.00009 -0.00016 -0.00006 -3.12932 D3 -3.12249 0.00002 -0.00021 0.00009 -0.00012 -3.12261 D4 0.00556 -0.00001 0.00010 -0.00027 -0.00017 0.00539 D5 0.00246 0.00002 0.00028 0.00003 0.00031 0.00278 D6 3.13870 0.00000 0.00022 0.00035 0.00057 3.13927 D7 -3.13261 0.00003 0.00027 0.00014 0.00041 -3.13220 D8 0.00362 0.00000 0.00021 0.00046 0.00067 0.00429 D9 -0.04060 -0.00007 -0.00014 -0.00034 -0.00048 -0.04108 D10 -3.04989 0.00002 -0.00002 -0.00029 -0.00031 -3.05020 D11 3.11399 -0.00005 -0.00044 0.00000 -0.00043 3.11356 D12 0.10470 0.00004 -0.00032 0.00006 -0.00026 0.10444 D13 0.02719 0.00007 0.00042 0.00025 0.00067 0.02786 D14 -2.99239 0.00014 0.00019 0.00028 0.00047 -2.99193 D15 3.03617 0.00001 0.00027 0.00019 0.00046 3.03663 D16 0.01658 0.00008 0.00004 0.00022 0.00026 0.01684 D17 -2.82898 -0.00004 -0.00023 -0.00028 -0.00051 -2.82948 D18 0.09729 0.00013 -0.00039 -0.00014 -0.00053 0.09676 D19 1.93509 0.00031 0.00008 0.00001 0.00009 1.93518 D20 0.44823 0.00003 -0.00010 -0.00022 -0.00032 0.44791 D21 -2.90869 0.00020 -0.00026 -0.00008 -0.00034 -2.90903 D22 -1.07089 0.00037 0.00021 0.00007 0.00028 -1.07061 D23 -0.00053 -0.00002 -0.00037 -0.00003 -0.00039 -0.00092 D24 3.13779 0.00000 -0.00037 -0.00033 -0.00070 3.13708 D25 3.02064 -0.00011 -0.00015 -0.00004 -0.00019 3.02045 D26 -0.12424 -0.00009 -0.00015 -0.00035 -0.00050 -0.12473 D27 -0.45020 -0.00003 -0.00018 0.00016 -0.00001 -0.45022 D28 3.03403 -0.00006 -0.00001 -0.00031 -0.00032 3.03371 D29 2.81690 0.00005 -0.00041 0.00019 -0.00022 2.81668 D30 0.01795 0.00002 -0.00024 -0.00028 -0.00053 0.01742 D31 -0.01501 -0.00003 0.00002 -0.00012 -0.00010 -0.01511 D32 3.13215 0.00000 0.00008 -0.00045 -0.00037 3.13178 D33 3.13000 -0.00005 0.00002 0.00020 0.00022 3.13023 D34 -0.00602 -0.00002 0.00008 -0.00013 -0.00005 -0.00607 D35 -1.76287 0.00004 0.00046 0.00101 0.00147 -1.76140 D36 0.69966 0.00004 -0.00021 -0.00065 -0.00086 0.69880 D37 -1.44371 0.00003 -0.00025 -0.00054 -0.00078 -1.44449 D38 2.86811 0.00008 -0.00006 -0.00052 -0.00058 2.86753 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.177256D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4471 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4562 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4566 -DE/DX = -0.0001 ! ! R7 R(3,15) 1.3756 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3735 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3546 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R15 R(11,14) 2.41 -DE/DX = -0.0055 ! ! R16 R(14,18) 1.4557 -DE/DX = 0.0001 ! ! R17 R(14,19) 1.4234 -DE/DX = -0.0001 ! ! R18 R(15,16) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0842 -DE/DX = 0.0 ! ! R20 R(15,18) 2.0 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 120.1523 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8684 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6489 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 121.2701 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0767 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.2691 -DE/DX = 0.0001 ! ! A8 A(2,3,15) 120.5278 -DE/DX = 0.0002 ! ! A9 A(4,3,15) 120.76 -DE/DX = -0.0003 ! ! A10 A(3,4,5) 117.523 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6679 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4355 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.5673 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0447 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3877 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8026 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7022 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4945 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.201 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.5616 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.6391 -DE/DX = 0.0 ! ! A22 A(18,14,19) 131.0899 -DE/DX = 0.0 ! ! A23 A(3,15,16) 123.4614 -DE/DX = 0.0 ! ! A24 A(3,15,17) 121.8805 -DE/DX = 0.0 ! ! A25 A(3,15,18) 99.348 -DE/DX = -0.0005 ! ! A26 A(16,15,17) 113.6308 -DE/DX = 0.0 ! ! A27 A(16,15,18) 82.4102 -DE/DX = 0.0 ! ! A28 A(17,15,18) 97.7748 -DE/DX = 0.0004 ! ! A29 A(14,18,15) 122.8261 -DE/DX = -0.0005 ! ! D1 D(6,1,2,3) 1.4827 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2931 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9057 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3186 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1412 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.834 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4854 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.326 -DE/DX = -0.0001 ! ! D10 D(1,2,3,15) -174.746 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.4187 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 5.9987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.5581 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) -171.4514 -DE/DX = 0.0001 ! ! D15 D(15,3,4,5) 173.9598 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) 0.9502 -DE/DX = 0.0001 ! ! D17 D(2,3,15,16) -162.0884 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 5.5741 -DE/DX = 0.0001 ! ! D19 D(2,3,15,18) 110.8724 -DE/DX = 0.0003 ! ! D20 D(4,3,15,16) 25.6817 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -166.6558 -DE/DX = 0.0002 ! ! D22 D(4,3,15,18) -61.3575 -DE/DX = 0.0004 ! ! D23 D(3,4,5,6) -0.0302 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.7818 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.0697 -DE/DX = -0.0001 ! ! D26 D(11,4,5,9) -7.1182 -DE/DX = -0.0001 ! ! D27 D(3,4,11,12) -25.7946 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 173.8371 -DE/DX = -0.0001 ! ! D29 D(5,4,11,12) 161.3965 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 1.0283 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8601 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.4587 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3359 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3452 -DE/DX = 0.0 ! ! D35 D(19,14,18,15) -101.0051 -DE/DX = 0.0 ! ! D36 D(3,15,18,14) 40.0877 -DE/DX = 0.0 ! ! D37 D(16,15,18,14) -82.7186 -DE/DX = 0.0 ! ! D38 D(17,15,18,14) 164.3305 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950743 0.540396 -0.654699 2 6 0 1.967966 1.365489 -0.219594 3 6 0 0.775056 0.852038 0.439087 4 6 0 0.631064 -0.590646 0.578834 5 6 0 1.716414 -1.429084 0.076452 6 6 0 2.818671 -0.892354 -0.499739 7 1 0 3.850962 0.921145 -1.131290 8 1 0 2.043356 2.446854 -0.337372 9 1 0 1.602306 -2.506532 0.188231 10 1 0 3.631823 -1.518755 -0.866388 11 6 0 -0.535693 -1.158611 1.028860 12 1 0 -1.239017 -0.640611 1.665870 13 1 0 -0.675904 -2.230114 1.039385 14 16 0 -1.833488 -0.351035 -0.834376 15 6 0 -0.256445 1.697857 0.775092 16 1 0 -1.026062 1.445632 1.498131 17 1 0 -0.257396 2.742791 0.486043 18 8 0 -1.637542 1.057124 -0.521840 19 8 0 -1.410006 -1.129896 -1.948002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354970 0.000000 3 C 2.455015 1.456202 0.000000 4 C 2.860379 2.500251 1.456572 0.000000 5 C 2.436596 2.821446 2.494229 1.460599 0.000000 6 C 1.447145 2.428998 2.846165 2.457634 1.354638 7 H 1.087430 2.138763 3.454281 3.946869 3.396839 8 H 2.135095 1.090370 2.180575 3.472810 3.911654 9 H 3.436945 3.910572 3.468035 2.183231 1.089225 10 H 2.179171 3.391994 3.935231 3.457543 2.136768 11 C 4.228029 3.768026 2.471559 1.373474 2.460127 12 H 4.932941 4.226600 2.790966 2.163643 3.447103 13 H 4.868082 4.637180 3.459091 2.146656 2.700385 14 S 4.869887 4.216096 3.142229 2.851069 3.820158 15 C 3.697306 2.459242 1.375610 2.462405 3.762716 16 H 4.611844 3.452709 2.172085 2.781655 4.219756 17 H 4.055119 2.710557 2.154787 3.451054 4.633382 18 O 4.619201 3.631271 2.605009 3.012176 4.217606 19 O 4.845477 4.541479 3.794833 3.292668 3.736634 6 7 8 9 10 6 C 0.000000 7 H 2.180197 0.000000 8 H 3.431878 2.495102 0.000000 9 H 2.135046 4.306572 5.000682 0.000000 10 H 1.089966 2.464003 4.304549 2.491358 0.000000 11 C 3.695844 5.313603 4.638691 2.663567 4.592369 12 H 4.606308 6.014240 4.931469 3.706507 5.559546 13 H 4.046055 5.927461 5.582461 2.447675 4.763876 14 S 4.695486 5.832631 4.806778 4.182891 5.588758 15 C 4.217905 4.594384 2.662264 4.634248 5.306569 16 H 4.923376 5.565456 3.713871 4.923795 6.006199 17 H 4.862944 4.776271 2.461513 5.576968 5.925864 18 O 4.864029 5.523911 3.938830 4.868312 5.875378 19 O 4.476114 5.705399 5.226182 3.941148 5.171184 11 12 13 14 15 11 C 0.000000 12 H 1.081097 0.000000 13 H 1.080690 1.798917 0.000000 14 S 2.410000 2.586210 2.895155 0.000000 15 C 2.881282 2.688376 3.959136 3.045556 0.000000 16 H 2.691237 2.103781 3.720776 3.052956 1.085686 17 H 3.948802 3.715236 5.021068 3.714746 1.084175 18 O 2.920312 2.797714 3.764055 1.455674 2.000000 19 O 3.102734 3.650851 3.267089 1.423420 4.091715 16 17 18 19 16 H 0.000000 17 H 1.815982 0.000000 18 O 2.145956 2.400439 0.000000 19 O 4.319328 4.717075 2.620834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751627 0.229882 0.794906 2 6 0 -1.868862 1.213793 0.497265 3 6 0 -0.727395 0.977862 -0.375613 4 6 0 -0.519518 -0.368647 -0.890686 5 6 0 -1.496094 -1.390415 -0.522393 6 6 0 -2.557775 -1.104230 0.268795 7 1 0 -3.614863 0.406511 1.432188 8 1 0 -1.990971 2.222474 0.892941 9 1 0 -1.335123 -2.393667 -0.914799 10 1 0 -3.290582 -1.865631 0.535794 11 6 0 0.621539 -0.711035 -1.574198 12 1 0 1.222158 0.003831 -2.119171 13 1 0 0.819022 -1.731531 -1.869967 14 16 0 2.066084 -0.288150 0.307970 15 6 0 0.213282 1.961165 -0.576971 16 1 0 0.913146 1.959126 -1.406970 17 1 0 0.187460 2.898404 -0.032588 18 8 0 1.759725 1.132914 0.383506 19 8 0 1.809164 -1.350335 1.220046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517729 0.8065088 0.6941717 ********************************************************************** 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 -- -1.16953 -1.09762 -1.08464 -1.01325 -0.98666 Alpha occ. eigenvalues -- -0.90037 -0.84411 -0.77121 -0.75021 -0.71337 Alpha occ. eigenvalues -- -0.63098 -0.60876 -0.58877 -0.56835 -0.54603 Alpha occ. eigenvalues -- -0.53584 -0.52448 -0.51735 -0.50964 -0.49425 Alpha occ. eigenvalues -- -0.47801 -0.45339 -0.44441 -0.43173 -0.42745 Alpha occ. eigenvalues -- -0.39677 -0.37461 -0.34317 -0.30775 Alpha virt. eigenvalues -- -0.03001 -0.01429 0.01924 0.03337 0.04590 Alpha virt. eigenvalues -- 0.09483 0.10292 0.14438 0.14619 0.16297 Alpha virt. eigenvalues -- 0.17259 0.18452 0.18915 0.19580 0.20849 Alpha virt. eigenvalues -- 0.21016 0.21241 0.21617 0.21727 0.22572 Alpha virt. eigenvalues -- 0.22810 0.22953 0.23691 0.27965 0.28945 Alpha virt. eigenvalues -- 0.29489 0.30122 0.33115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803244 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245661 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057998 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.847081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858835 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535650 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.828339 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.820775 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.072861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853327 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854165 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.629558 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 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.605921 Mulliken charges: 1 1 C -0.216420 2 C -0.070847 3 C -0.170653 4 C 0.196756 5 C -0.245661 6 C -0.057998 7 H 0.152919 8 H 0.141136 9 H 0.160474 10 H 0.141165 11 C -0.535650 12 H 0.169724 13 H 0.171661 14 S 1.179225 15 C -0.072861 16 H 0.146673 17 H 0.145835 18 O -0.629558 19 O -0.605921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063501 2 C 0.070289 3 C -0.170653 4 C 0.196756 5 C -0.085187 6 C 0.083167 11 C -0.194265 14 S 1.179225 15 C 0.219647 18 O -0.629558 19 O -0.605921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0348 Y= 1.5008 Z= -2.2416 Tot= 2.6978 N-N= 3.411337671679D+02 E-N=-6.108517984657D+02 KE=-3.440013820214D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-20 16|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.9507428358,0.5403963358,-0.6546987 434|C,1.9679657272,1.3654885495,-0.2195938138|C,0.7750564147,0.8520381 99,0.439087168|C,0.631064431,-0.5906463542,0.5788335681|C,1.7164141925 ,-1.4290840455,0.0764517831|C,2.8186705448,-0.8923535723,-0.4997393113 |H,3.8509622363,0.9211452806,-1.1312897094|H,2.0433555026,2.4468540463 ,-0.3373715068|H,1.6023057233,-2.5065322344,0.1882313491|H,3.631822660 8,-1.5187550209,-0.86638809|C,-0.5356929534,-1.1586107005,1.0288600375 |H,-1.2390171962,-0.6406106939,1.6658703874|H,-0.6759042922,-2.2301144 018,1.0393854061|S,-1.8334884903,-0.3510352312,-0.8343760148|C,-0.2564 448188,1.6978572981,0.7750916756|H,-1.0260620271,1.4456321976,1.498130 5155|H,-0.2573957484,2.7427910232,0.4860433012|O,-1.6375417506,1.05712 4021,-0.5218401562|O,-1.4100062217,-1.1298960864,-1.948002456||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0049305|RMSD=9.841e-009|RMSF=1.062e- 003|Dipole=-0.1411426,0.3446146,0.9939361|PG=C01 [X(C8H8O2S1)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:20:44 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9507428358,0.5403963358,-0.6546987434 C,0,1.9679657272,1.3654885495,-0.2195938138 C,0,0.7750564147,0.852038199,0.439087168 C,0,0.631064431,-0.5906463542,0.5788335681 C,0,1.7164141925,-1.4290840455,0.0764517831 C,0,2.8186705448,-0.8923535723,-0.4997393113 H,0,3.8509622363,0.9211452806,-1.1312897094 H,0,2.0433555026,2.4468540463,-0.3373715068 H,0,1.6023057233,-2.5065322344,0.1882313491 H,0,3.6318226608,-1.5187550209,-0.86638809 C,0,-0.5356929534,-1.1586107005,1.0288600375 H,0,-1.2390171962,-0.6406106939,1.6658703874 H,0,-0.6759042922,-2.2301144018,1.0393854061 S,0,-1.8334884903,-0.3510352312,-0.8343760148 C,0,-0.2564448188,1.6978572981,0.7750916756 H,0,-1.0260620271,1.4456321976,1.4981305155 H,0,-0.2573957484,2.7427910232,0.4860433012 O,0,-1.6375417506,1.057124021,-0.5218401562 O,0,-1.4100062217,-1.1298960864,-1.948002456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4471 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4566 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3756 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0811 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.41 frozen, calculate D2E/DX2 analyt! ! R16 R(14,18) 1.4557 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(15,18) 2.0 frozen, calculate D2E/DX2 analyt! ! A1 A(2,1,6) 120.1523 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8684 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9782 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6489 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2701 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0767 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2691 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.5278 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.76 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.523 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6679 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4355 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5673 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0447 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3877 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8026 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7022 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4945 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.201 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.5616 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.6391 calculate D2E/DX2 analytically ! ! A22 A(18,14,19) 131.0899 calculate D2E/DX2 analytically ! ! A23 A(3,15,16) 123.4614 calculate D2E/DX2 analytically ! ! A24 A(3,15,17) 121.8805 calculate D2E/DX2 analytically ! ! A25 A(3,15,18) 99.348 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 113.6308 calculate D2E/DX2 analytically ! ! A27 A(16,15,18) 82.4102 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 97.7748 calculate D2E/DX2 analytically ! ! A29 A(14,18,15) 122.8261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4827 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2931 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9057 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3186 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1412 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.834 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4854 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2075 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.326 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.746 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.4187 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 5.9987 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5581 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.4514 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 173.9598 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) 0.9502 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -162.0884 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 5.5741 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 110.8724 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 25.6817 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -166.6558 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -61.3575 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0302 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.7818 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.0697 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -7.1182 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -25.7946 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 173.8371 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,12) 161.3965 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 1.0283 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8601 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.4587 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3359 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3452 calculate D2E/DX2 analytically ! ! D35 D(19,14,18,15) -101.0051 calculate D2E/DX2 analytically ! ! D36 D(3,15,18,14) 40.0877 calculate D2E/DX2 analytically ! ! D37 D(16,15,18,14) -82.7186 calculate D2E/DX2 analytically ! ! D38 D(17,15,18,14) 164.3305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950743 0.540396 -0.654699 2 6 0 1.967966 1.365489 -0.219594 3 6 0 0.775056 0.852038 0.439087 4 6 0 0.631064 -0.590646 0.578834 5 6 0 1.716414 -1.429084 0.076452 6 6 0 2.818671 -0.892354 -0.499739 7 1 0 3.850962 0.921145 -1.131290 8 1 0 2.043356 2.446854 -0.337372 9 1 0 1.602306 -2.506532 0.188231 10 1 0 3.631823 -1.518755 -0.866388 11 6 0 -0.535693 -1.158611 1.028860 12 1 0 -1.239017 -0.640611 1.665870 13 1 0 -0.675904 -2.230114 1.039385 14 16 0 -1.833488 -0.351035 -0.834376 15 6 0 -0.256445 1.697857 0.775092 16 1 0 -1.026062 1.445632 1.498131 17 1 0 -0.257396 2.742791 0.486043 18 8 0 -1.637542 1.057124 -0.521840 19 8 0 -1.410006 -1.129896 -1.948002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354970 0.000000 3 C 2.455015 1.456202 0.000000 4 C 2.860379 2.500251 1.456572 0.000000 5 C 2.436596 2.821446 2.494229 1.460599 0.000000 6 C 1.447145 2.428998 2.846165 2.457634 1.354638 7 H 1.087430 2.138763 3.454281 3.946869 3.396839 8 H 2.135095 1.090370 2.180575 3.472810 3.911654 9 H 3.436945 3.910572 3.468035 2.183231 1.089225 10 H 2.179171 3.391994 3.935231 3.457543 2.136768 11 C 4.228029 3.768026 2.471559 1.373474 2.460127 12 H 4.932941 4.226600 2.790966 2.163643 3.447103 13 H 4.868082 4.637180 3.459091 2.146656 2.700385 14 S 4.869887 4.216096 3.142229 2.851069 3.820158 15 C 3.697306 2.459242 1.375610 2.462405 3.762716 16 H 4.611844 3.452709 2.172085 2.781655 4.219756 17 H 4.055119 2.710557 2.154787 3.451054 4.633382 18 O 4.619201 3.631271 2.605009 3.012176 4.217606 19 O 4.845477 4.541479 3.794833 3.292668 3.736634 6 7 8 9 10 6 C 0.000000 7 H 2.180197 0.000000 8 H 3.431878 2.495102 0.000000 9 H 2.135046 4.306572 5.000682 0.000000 10 H 1.089966 2.464003 4.304549 2.491358 0.000000 11 C 3.695844 5.313603 4.638691 2.663567 4.592369 12 H 4.606308 6.014240 4.931469 3.706507 5.559546 13 H 4.046055 5.927461 5.582461 2.447675 4.763876 14 S 4.695486 5.832631 4.806778 4.182891 5.588758 15 C 4.217905 4.594384 2.662264 4.634248 5.306569 16 H 4.923376 5.565456 3.713871 4.923795 6.006199 17 H 4.862944 4.776271 2.461513 5.576968 5.925864 18 O 4.864029 5.523911 3.938830 4.868312 5.875378 19 O 4.476114 5.705399 5.226182 3.941148 5.171184 11 12 13 14 15 11 C 0.000000 12 H 1.081097 0.000000 13 H 1.080690 1.798917 0.000000 14 S 2.410000 2.586210 2.895155 0.000000 15 C 2.881282 2.688376 3.959136 3.045556 0.000000 16 H 2.691237 2.103781 3.720776 3.052956 1.085686 17 H 3.948802 3.715236 5.021068 3.714746 1.084175 18 O 2.920312 2.797714 3.764055 1.455674 2.000000 19 O 3.102734 3.650851 3.267089 1.423420 4.091715 16 17 18 19 16 H 0.000000 17 H 1.815982 0.000000 18 O 2.145956 2.400439 0.000000 19 O 4.319328 4.717075 2.620834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751627 0.229882 0.794906 2 6 0 -1.868862 1.213793 0.497265 3 6 0 -0.727395 0.977862 -0.375613 4 6 0 -0.519518 -0.368647 -0.890686 5 6 0 -1.496094 -1.390415 -0.522393 6 6 0 -2.557775 -1.104230 0.268795 7 1 0 -3.614863 0.406511 1.432188 8 1 0 -1.990971 2.222474 0.892941 9 1 0 -1.335123 -2.393667 -0.914799 10 1 0 -3.290582 -1.865631 0.535794 11 6 0 0.621539 -0.711035 -1.574198 12 1 0 1.222158 0.003831 -2.119171 13 1 0 0.819022 -1.731531 -1.869967 14 16 0 2.066084 -0.288150 0.307970 15 6 0 0.213282 1.961165 -0.576971 16 1 0 0.913146 1.959126 -1.406970 17 1 0 0.187460 2.898404 -0.032588 18 8 0 1.759725 1.132914 0.383506 19 8 0 1.809164 -1.350335 1.220046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517729 0.8065088 0.6941717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1337671679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Endo\Prod2_Opt_Actual.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) = -0.493048537658E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 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=3.00D-01 Max=4.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.61D-02 Max=8.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.68D-02 Max=2.60D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.00D-03 Max=8.79D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.51D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.51D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.30D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.52D-05 Max=5.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.47D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.49D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.33D-07 Max=8.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.28D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.30 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 -- -1.16953 -1.09762 -1.08464 -1.01325 -0.98666 Alpha occ. eigenvalues -- -0.90037 -0.84411 -0.77121 -0.75021 -0.71337 Alpha occ. eigenvalues -- -0.63098 -0.60876 -0.58877 -0.56835 -0.54603 Alpha occ. eigenvalues -- -0.53584 -0.52448 -0.51735 -0.50964 -0.49425 Alpha occ. eigenvalues -- -0.47801 -0.45339 -0.44441 -0.43173 -0.42745 Alpha occ. eigenvalues -- -0.39677 -0.37461 -0.34317 -0.30775 Alpha virt. eigenvalues -- -0.03001 -0.01429 0.01924 0.03337 0.04590 Alpha virt. eigenvalues -- 0.09483 0.10292 0.14438 0.14619 0.16297 Alpha virt. eigenvalues -- 0.17259 0.18452 0.18915 0.19580 0.20849 Alpha virt. eigenvalues -- 0.21016 0.21241 0.21617 0.21727 0.22572 Alpha virt. eigenvalues -- 0.22810 0.22953 0.23691 0.27965 0.28945 Alpha virt. eigenvalues -- 0.29489 0.30122 0.33115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803244 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245661 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057998 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.847081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858835 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535650 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 0.828339 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.820775 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.072861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853327 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854165 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.629558 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 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.605921 Mulliken charges: 1 1 C -0.216420 2 C -0.070847 3 C -0.170653 4 C 0.196756 5 C -0.245661 6 C -0.057998 7 H 0.152919 8 H 0.141136 9 H 0.160474 10 H 0.141165 11 C -0.535650 12 H 0.169724 13 H 0.171661 14 S 1.179225 15 C -0.072861 16 H 0.146673 17 H 0.145835 18 O -0.629558 19 O -0.605921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063501 2 C 0.070289 3 C -0.170653 4 C 0.196756 5 C -0.085187 6 C 0.083167 11 C -0.194265 14 S 1.179225 15 C 0.219647 18 O -0.629558 19 O -0.605921 APT charges: 1 1 C -0.411951 2 C 0.030298 3 C -0.444641 4 C 0.428306 5 C -0.376215 6 C 0.096763 7 H 0.194545 8 H 0.157236 9 H 0.180844 10 H 0.170134 11 C -0.814731 12 H 0.182396 13 H 0.220203 14 S 1.111245 15 C 0.120430 16 H 0.125275 17 H 0.180710 18 O -0.563192 19 O -0.587692 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.217406 2 C 0.187535 3 C -0.444641 4 C 0.428306 5 C -0.195371 6 C 0.266897 11 C -0.412132 14 S 1.111245 15 C 0.426415 18 O -0.563192 19 O -0.587692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0348 Y= 1.5008 Z= -2.2416 Tot= 2.6978 N-N= 3.411337671679D+02 E-N=-6.108517984844D+02 KE=-3.440013820080D+01 Exact polarizability: 130.761 2.102 123.834 -17.074 3.433 64.295 Approx polarizability: 100.028 4.469 122.455 -18.361 -2.181 54.309 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 --- -406.6582 -2.4244 -0.0446 -0.0107 0.2511 16.7965 Low frequencies --- 21.4589 65.3145 83.3441 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.2554487 14.8063438 44.4244098 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 -- -406.6581 65.1973 83.2827 Red. masses -- 8.0289 7.7605 5.1473 Frc consts -- 0.7823 0.0194 0.0210 IR Inten -- 30.5543 1.7199 0.1602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.21 -0.12 0.18 0.04 0.02 -0.02 2 6 0.04 0.00 -0.03 0.16 -0.09 0.14 -0.07 0.07 -0.16 3 6 0.02 -0.08 0.05 0.06 -0.01 -0.02 -0.01 0.06 -0.08 4 6 0.00 0.02 0.07 0.03 0.02 -0.10 0.06 0.04 0.00 5 6 0.02 0.02 -0.02 0.04 0.00 -0.13 0.20 -0.02 0.18 6 6 -0.01 0.03 0.00 0.13 -0.07 0.02 0.21 -0.04 0.19 7 1 0.00 0.03 -0.03 0.30 -0.18 0.32 0.00 0.02 -0.07 8 1 0.03 0.00 -0.04 0.21 -0.12 0.24 -0.20 0.12 -0.32 9 1 0.01 0.03 -0.02 -0.03 0.04 -0.27 0.31 -0.06 0.33 10 1 0.00 0.01 -0.02 0.15 -0.08 0.01 0.33 -0.10 0.36 11 6 0.23 0.01 0.27 0.03 0.04 -0.11 0.05 0.08 -0.04 12 1 -0.05 -0.01 -0.08 0.07 0.06 -0.04 -0.01 0.10 -0.09 13 1 0.18 0.00 0.27 0.02 0.06 -0.16 0.09 0.08 -0.02 14 16 -0.09 0.00 -0.13 -0.10 -0.02 0.03 -0.07 -0.02 -0.01 15 6 0.36 -0.18 0.25 0.02 0.02 -0.06 0.00 0.06 -0.03 16 1 -0.09 0.04 -0.15 -0.04 0.05 -0.11 0.09 0.04 0.05 17 1 0.37 -0.23 0.35 0.04 0.01 -0.04 -0.04 0.07 -0.04 18 8 -0.31 0.12 -0.17 0.08 0.03 -0.14 -0.08 -0.03 0.12 19 8 -0.03 0.04 -0.02 -0.44 0.16 0.15 -0.17 -0.14 -0.16 4 5 6 A A A Frequencies -- 122.0953 172.3658 213.2338 Red. masses -- 6.8208 8.8159 4.6663 Frc consts -- 0.0599 0.1543 0.1250 IR Inten -- 3.4943 1.8231 30.2876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.17 -0.02 0.04 -0.02 0.04 -0.04 0.09 2 6 -0.16 -0.01 -0.02 0.11 -0.05 0.09 -0.03 0.01 0.05 3 6 -0.02 0.01 0.14 0.08 -0.11 0.06 -0.08 0.08 -0.04 4 6 0.04 0.02 0.14 0.03 -0.14 0.10 0.05 0.05 0.08 5 6 0.09 -0.03 0.14 -0.08 -0.07 0.05 0.00 0.06 -0.07 6 6 -0.05 -0.04 -0.04 -0.14 0.04 -0.08 -0.01 0.02 -0.07 7 1 -0.34 0.00 -0.36 -0.02 0.10 -0.03 0.12 -0.11 0.22 8 1 -0.24 0.00 -0.05 0.24 -0.07 0.18 -0.03 -0.01 0.11 9 1 0.23 -0.06 0.28 -0.12 -0.09 0.08 -0.03 0.09 -0.17 10 1 -0.03 -0.07 -0.08 -0.27 0.12 -0.20 -0.06 0.02 -0.19 11 6 0.02 0.08 0.08 0.02 -0.17 0.10 0.21 0.02 0.33 12 1 -0.07 0.12 0.03 0.00 -0.21 0.03 0.17 -0.02 0.22 13 1 0.04 0.09 0.03 0.04 -0.20 0.21 0.25 -0.02 0.45 14 16 0.10 -0.07 -0.11 0.10 0.18 0.03 0.00 -0.06 -0.02 15 6 -0.06 0.04 0.17 0.03 -0.11 -0.08 -0.19 0.14 -0.18 16 1 -0.05 0.09 0.17 0.03 -0.19 -0.08 -0.11 0.05 -0.11 17 1 -0.06 0.01 0.23 0.00 -0.03 -0.21 -0.21 0.18 -0.27 18 8 0.29 -0.02 -0.18 0.07 0.16 0.16 0.00 -0.06 -0.08 19 8 -0.20 0.11 0.04 -0.29 -0.07 -0.38 0.00 -0.10 -0.05 7 8 9 A A A Frequencies -- 245.5631 289.9400 302.8278 Red. masses -- 4.0555 12.6391 9.4396 Frc consts -- 0.1441 0.6260 0.5100 IR Inten -- 2.9506 92.1926 31.1299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.11 -0.05 -0.02 -0.02 -0.05 0.04 0.01 2 6 0.14 -0.04 0.17 -0.06 0.00 0.00 0.02 0.02 0.10 3 6 0.09 -0.01 0.10 -0.03 0.01 0.06 -0.07 0.00 0.01 4 6 0.10 -0.02 0.10 -0.05 0.05 -0.02 0.00 0.01 0.00 5 6 0.15 -0.04 0.16 -0.01 0.01 -0.01 0.04 0.01 0.07 6 6 -0.04 0.04 -0.13 0.03 -0.03 0.06 -0.03 0.06 -0.03 7 1 -0.12 0.06 -0.24 -0.11 -0.01 -0.11 -0.05 0.03 0.00 8 1 0.28 -0.10 0.38 -0.12 0.02 -0.06 0.12 -0.02 0.21 9 1 0.28 -0.10 0.34 0.02 0.02 -0.02 0.10 -0.03 0.19 10 1 -0.15 0.09 -0.29 0.11 -0.08 0.14 -0.06 0.07 -0.09 11 6 0.00 0.03 -0.09 -0.06 0.11 -0.06 -0.01 0.18 -0.11 12 1 -0.05 0.08 -0.09 0.05 0.18 0.16 -0.07 0.33 0.02 13 1 -0.02 0.06 -0.18 -0.04 0.16 -0.16 0.04 0.26 -0.30 14 16 -0.14 -0.01 -0.01 0.01 0.08 0.36 0.34 -0.05 0.03 15 6 -0.04 0.05 -0.11 0.07 -0.05 0.03 -0.04 -0.06 -0.13 16 1 -0.08 0.00 -0.15 -0.21 0.02 -0.22 -0.15 -0.15 -0.23 17 1 -0.06 0.11 -0.22 0.21 -0.09 0.11 0.06 -0.02 -0.20 18 8 -0.06 0.00 -0.04 0.04 0.09 -0.56 -0.42 -0.18 -0.04 19 8 0.07 -0.03 0.02 0.05 -0.33 -0.17 -0.16 0.06 0.06 10 11 12 A A A Frequencies -- 352.3488 421.3216 437.8180 Red. masses -- 2.7608 2.6748 2.5403 Frc consts -- 0.2019 0.2797 0.2869 IR Inten -- 15.9461 3.9319 6.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.04 -0.08 -0.09 -0.09 0.08 -0.11 2 6 -0.05 0.01 0.00 -0.04 -0.01 0.08 0.07 -0.01 0.07 3 6 -0.04 -0.01 0.03 0.01 0.14 0.09 0.06 -0.09 0.10 4 6 -0.06 -0.01 0.04 -0.05 0.16 0.03 0.01 -0.05 -0.06 5 6 -0.04 -0.03 -0.02 0.04 0.06 -0.05 -0.09 0.02 -0.12 6 6 -0.02 -0.03 0.02 0.06 -0.10 0.01 0.10 0.01 0.15 7 1 -0.02 -0.03 0.02 -0.15 -0.11 -0.22 -0.31 0.19 -0.43 8 1 -0.07 0.02 -0.03 -0.12 -0.05 0.16 0.12 0.00 0.06 9 1 -0.04 -0.01 -0.05 0.13 0.10 -0.12 -0.22 0.04 -0.21 10 1 -0.02 -0.02 0.03 0.19 -0.19 0.11 0.30 -0.07 0.48 11 6 0.02 0.23 0.03 -0.12 -0.11 0.05 0.08 0.01 0.02 12 1 -0.11 0.43 0.12 0.05 -0.35 -0.06 0.12 0.08 0.14 13 1 0.18 0.32 -0.15 -0.35 -0.21 0.21 0.11 0.05 -0.08 14 16 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.10 -0.17 -0.16 0.12 0.01 -0.09 -0.09 0.01 -0.02 16 1 0.05 -0.46 -0.20 0.03 -0.24 -0.18 -0.12 0.06 -0.04 17 1 0.26 -0.05 -0.37 0.31 0.10 -0.25 -0.15 0.02 -0.04 18 8 0.10 0.03 0.07 -0.02 -0.01 0.02 -0.02 -0.01 0.01 19 8 0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.8355 493.5454 558.9221 Red. masses -- 2.8850 4.8854 6.7560 Frc consts -- 0.3440 0.7011 1.2435 IR Inten -- 9.9098 1.2570 1.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 -0.16 0.05 0.14 0.23 0.10 -0.12 2 6 -0.10 0.06 -0.10 -0.16 0.03 0.11 -0.01 0.34 0.11 3 6 0.11 -0.05 0.20 -0.17 -0.08 0.05 -0.15 -0.03 0.07 4 6 0.15 -0.05 0.20 0.14 0.04 -0.14 -0.15 -0.06 0.05 5 6 -0.02 0.02 -0.08 0.14 0.15 -0.01 0.10 -0.31 -0.14 6 6 0.03 0.01 -0.01 0.10 0.17 -0.05 0.23 0.07 -0.15 7 1 0.04 -0.04 0.07 -0.16 -0.11 0.18 0.16 -0.15 -0.11 8 1 -0.35 0.17 -0.46 -0.04 0.05 0.09 0.00 0.31 0.12 9 1 -0.23 0.12 -0.40 0.10 0.09 0.11 0.13 -0.31 -0.08 10 1 -0.08 0.05 -0.18 0.17 0.06 -0.16 0.10 0.23 -0.01 11 6 -0.02 -0.04 -0.08 0.13 -0.12 -0.12 -0.13 -0.02 0.10 12 1 0.01 -0.01 -0.01 0.25 -0.31 -0.22 -0.13 -0.02 0.10 13 1 -0.16 0.00 -0.27 -0.01 -0.20 0.05 -0.11 -0.03 0.14 14 16 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 15 6 -0.01 0.02 -0.02 -0.07 -0.22 0.01 -0.11 -0.11 0.08 16 1 0.01 -0.10 0.00 -0.14 -0.39 -0.06 -0.13 -0.12 0.07 17 1 -0.11 0.14 -0.24 0.12 -0.17 -0.07 -0.06 -0.12 0.11 18 8 -0.06 -0.01 -0.03 0.05 0.02 0.01 0.00 -0.01 -0.01 19 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 704.9617 718.4950 749.5779 Red. masses -- 1.5542 1.5940 1.1018 Frc consts -- 0.4551 0.4848 0.3647 IR Inten -- 0.6184 25.9817 8.7830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.03 -0.01 0.03 -0.01 0.01 -0.01 2 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.07 -0.03 0.10 0.08 -0.05 0.12 0.02 -0.01 0.03 4 6 -0.07 0.03 -0.13 -0.08 0.02 -0.12 -0.02 0.00 -0.03 5 6 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.02 6 6 -0.04 0.01 -0.04 -0.02 0.01 -0.01 0.00 0.01 -0.01 7 1 0.11 -0.04 0.16 -0.05 0.04 -0.09 0.08 -0.04 0.13 8 1 -0.08 0.04 -0.13 -0.21 0.10 -0.33 0.08 -0.04 0.12 9 1 0.25 -0.12 0.41 0.05 -0.03 0.09 0.06 -0.03 0.10 10 1 0.03 -0.02 0.07 -0.10 0.05 -0.13 0.08 -0.03 0.12 11 6 0.02 -0.02 0.06 0.00 0.03 -0.01 0.00 0.01 -0.01 12 1 0.42 -0.01 0.49 -0.25 -0.04 -0.38 -0.15 -0.01 -0.19 13 1 -0.26 0.05 -0.37 0.32 -0.07 0.55 0.15 -0.03 0.23 14 16 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.02 0.00 -0.03 0.03 -0.04 0.02 -0.01 0.05 16 1 0.00 -0.04 0.00 -0.22 0.08 -0.20 0.40 -0.23 0.36 17 1 -0.04 0.07 -0.11 0.12 -0.04 0.08 -0.40 0.26 -0.45 18 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 19 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 812.1092 822.6215 847.5746 Red. masses -- 1.2850 5.8028 2.9523 Frc consts -- 0.4993 2.3136 1.2496 IR Inten -- 29.5434 3.5625 63.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.27 -0.06 -0.20 0.06 -0.02 -0.02 2 6 0.03 -0.02 0.05 0.02 0.23 0.05 0.08 -0.05 -0.05 3 6 -0.02 0.02 -0.04 -0.10 -0.02 0.06 -0.03 -0.11 -0.02 4 6 -0.03 0.01 -0.06 0.11 0.04 -0.06 -0.05 0.08 0.04 5 6 0.03 -0.02 0.05 -0.09 0.17 0.11 0.04 0.12 0.00 6 6 0.03 -0.01 0.04 -0.23 -0.25 0.08 0.02 0.01 0.00 7 1 -0.32 0.14 -0.47 0.28 0.05 -0.16 0.00 0.12 -0.15 8 1 -0.16 0.07 -0.24 -0.08 0.16 0.16 0.07 0.00 -0.16 9 1 -0.14 0.06 -0.21 0.02 0.22 0.00 0.12 0.13 -0.02 10 1 -0.28 0.12 -0.42 -0.27 -0.15 0.15 0.01 -0.02 -0.13 11 6 0.00 0.00 0.02 0.14 0.00 -0.09 -0.06 0.05 0.05 12 1 0.17 -0.01 0.18 0.28 -0.15 -0.12 -0.11 -0.13 -0.20 13 1 -0.04 0.01 -0.03 0.08 -0.06 0.02 -0.52 0.00 -0.13 14 16 -0.01 0.01 0.00 -0.01 0.01 0.00 0.04 -0.05 -0.02 15 6 0.01 -0.02 0.02 -0.11 -0.11 0.06 -0.06 -0.08 -0.01 16 1 0.24 -0.10 0.20 -0.13 -0.30 0.04 -0.13 0.15 -0.05 17 1 -0.13 0.06 -0.13 0.02 -0.06 -0.02 -0.57 0.00 -0.14 18 8 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.00 0.21 0.03 19 8 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.12 0.08 22 23 24 A A A Frequencies -- 882.9443 896.2523 948.3808 Red. masses -- 4.4716 1.5160 1.5127 Frc consts -- 2.0539 0.7175 0.8016 IR Inten -- 39.2095 4.0466 3.9895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.04 -0.02 0.06 -0.05 0.02 0.00 2 6 -0.10 0.12 0.12 0.04 -0.01 0.08 -0.02 0.04 0.08 3 6 -0.03 0.12 -0.01 -0.03 0.02 -0.06 0.02 -0.01 0.00 4 6 0.02 -0.08 -0.08 0.04 -0.02 0.07 0.02 0.02 0.00 5 6 -0.07 -0.17 -0.01 -0.06 0.05 -0.09 -0.01 -0.08 0.02 6 6 -0.04 -0.04 0.03 -0.04 0.01 -0.06 -0.04 -0.02 -0.02 7 1 -0.22 -0.09 -0.17 -0.21 0.07 -0.32 0.04 -0.11 0.15 8 1 -0.24 0.08 0.14 -0.28 0.12 -0.37 -0.17 0.09 -0.12 9 1 -0.13 -0.22 0.12 0.35 -0.12 0.50 -0.10 -0.04 -0.11 10 1 -0.20 0.09 0.00 0.21 -0.11 0.28 0.03 -0.02 0.18 11 6 0.14 -0.10 -0.09 0.00 -0.02 0.00 0.04 0.09 -0.03 12 1 -0.04 0.03 -0.15 -0.15 0.07 -0.06 0.33 -0.29 -0.14 13 1 0.22 0.01 -0.37 0.06 0.02 -0.05 -0.28 -0.07 0.19 14 16 0.04 -0.06 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.09 0.16 0.01 0.01 -0.02 -0.01 0.06 -0.04 -0.09 16 1 -0.04 0.04 -0.12 0.09 0.04 0.06 0.25 0.46 0.12 17 1 0.10 0.33 -0.30 -0.04 -0.05 0.06 -0.33 -0.19 0.21 18 8 -0.02 0.24 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 19 8 -0.02 -0.14 0.10 0.00 0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.5033 961.9156 984.6084 Red. masses -- 1.5452 1.5266 1.6789 Frc consts -- 0.8382 0.8322 0.9590 IR Inten -- 3.1830 2.5149 2.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 0.02 -0.02 0.04 -0.07 0.03 -0.10 2 6 -0.01 -0.02 -0.09 -0.10 0.08 -0.05 0.05 -0.03 0.06 3 6 -0.01 0.00 0.00 0.04 -0.02 0.03 -0.02 0.01 -0.02 4 6 0.04 0.01 0.04 -0.01 0.00 0.00 0.01 0.00 0.02 5 6 -0.06 -0.08 -0.06 -0.03 0.06 -0.05 -0.06 0.01 -0.09 6 6 0.00 0.00 0.02 0.04 -0.04 0.05 0.08 -0.04 0.13 7 1 -0.16 0.19 -0.25 -0.17 -0.05 -0.21 0.27 -0.10 0.40 8 1 0.26 -0.11 0.23 0.23 -0.09 0.47 -0.16 0.07 -0.25 9 1 0.08 -0.16 0.24 0.21 -0.02 0.24 0.21 -0.11 0.33 10 1 -0.13 0.12 0.00 -0.16 0.02 -0.34 -0.36 0.17 -0.50 11 6 0.04 0.11 -0.03 -0.01 -0.04 0.01 0.02 0.01 0.00 12 1 0.31 -0.34 -0.23 -0.16 0.12 0.02 -0.02 -0.05 -0.10 13 1 -0.37 -0.08 0.21 0.13 0.03 -0.08 -0.09 0.00 -0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 0.04 0.04 -0.03 -0.08 -0.01 0.00 0.01 16 1 -0.14 -0.20 -0.08 0.14 0.38 0.05 0.00 -0.05 0.01 17 1 0.18 0.08 -0.08 -0.24 -0.17 0.19 0.04 0.01 -0.01 18 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1023.9563 1066.7938 1107.6303 Red. masses -- 1.3537 1.3134 1.7867 Frc consts -- 0.8362 0.8807 1.2915 IR Inten -- 119.9978 4.9527 5.3640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.12 0.09 2 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.06 0.01 3 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.02 -0.03 -0.02 4 6 0.03 -0.01 0.05 0.00 0.00 0.00 0.01 0.04 0.00 5 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.03 -0.05 -0.03 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.16 -0.02 7 1 0.01 0.01 0.01 0.01 0.04 -0.01 -0.01 0.32 0.11 8 1 0.02 -0.01 0.00 0.03 -0.02 0.01 0.47 0.23 -0.27 9 1 0.09 0.00 0.08 0.00 0.00 0.01 0.51 0.13 -0.31 10 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.05 -0.27 -0.11 11 6 -0.09 0.01 -0.09 0.00 0.01 0.01 0.00 -0.02 0.01 12 1 0.46 0.04 0.56 -0.03 -0.01 -0.05 -0.05 0.03 0.01 13 1 0.40 -0.06 0.52 -0.06 0.00 -0.02 0.05 0.01 -0.04 14 16 0.00 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 -0.02 0.01 -0.08 0.02 -0.07 -0.01 0.01 0.01 16 1 -0.01 0.01 -0.01 0.53 -0.31 0.44 -0.03 -0.04 -0.01 17 1 -0.02 -0.02 0.01 0.42 -0.23 0.40 0.05 0.02 -0.03 18 8 -0.02 0.06 0.00 -0.03 0.05 -0.02 0.00 0.00 0.00 19 8 -0.01 -0.03 0.03 -0.01 -0.06 0.04 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1167.9635 1185.7334 1194.6278 Red. masses -- 1.3523 11.5852 1.0588 Frc consts -- 1.0869 9.5969 0.8903 IR Inten -- 6.9146 204.5517 1.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 3 6 -0.04 0.05 0.05 0.01 0.04 -0.01 -0.02 0.03 0.02 4 6 0.02 0.08 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.01 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.15 0.53 0.06 0.05 0.18 0.02 0.17 0.62 0.07 8 1 -0.27 -0.16 0.15 -0.19 -0.09 0.10 -0.25 -0.07 0.15 9 1 0.28 0.05 -0.17 0.08 0.03 -0.08 -0.23 -0.10 0.13 10 1 -0.29 0.40 0.32 -0.11 0.16 0.11 0.31 -0.43 -0.34 11 6 0.01 -0.05 -0.01 0.00 -0.01 0.03 0.01 0.01 0.00 12 1 -0.04 0.05 0.02 -0.02 0.02 0.02 0.02 -0.03 -0.02 13 1 0.17 0.02 -0.09 0.01 0.03 -0.12 -0.02 -0.01 0.01 14 16 0.00 -0.02 0.01 0.01 0.35 -0.17 0.00 0.00 0.00 15 6 0.00 -0.04 -0.02 0.05 -0.08 0.05 0.01 0.00 -0.01 16 1 0.02 0.04 0.02 -0.31 0.20 -0.24 0.01 0.04 0.00 17 1 -0.15 -0.09 0.08 -0.23 0.05 -0.18 -0.03 0.00 0.01 18 8 0.00 0.01 0.00 0.06 -0.29 -0.02 0.00 0.00 0.00 19 8 0.00 0.02 -0.02 -0.09 -0.40 0.34 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1273.6471 1310.3677 1321.2205 Red. masses -- 1.3189 1.1651 1.1858 Frc consts -- 1.2606 1.1787 1.2196 IR Inten -- 1.4495 19.8207 29.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.02 2 6 0.01 0.03 0.01 -0.04 0.02 0.03 -0.03 -0.01 0.01 3 6 0.05 -0.06 -0.06 0.02 -0.05 -0.03 -0.05 -0.02 0.02 4 6 -0.04 -0.10 0.00 0.04 -0.03 -0.03 -0.04 -0.05 0.01 5 6 -0.01 0.03 0.01 0.03 0.03 -0.01 0.01 0.03 0.00 6 6 -0.01 0.03 0.01 0.01 -0.04 -0.01 0.01 0.03 0.00 7 1 -0.04 -0.09 0.00 0.05 0.20 0.03 0.07 0.16 0.00 8 1 -0.54 -0.16 0.32 -0.06 0.00 0.04 0.21 0.06 -0.12 9 1 0.58 0.24 -0.31 -0.06 -0.01 0.04 0.10 0.06 -0.05 10 1 0.05 -0.05 -0.05 -0.13 0.16 0.14 -0.03 0.08 0.04 11 6 0.00 0.03 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 12 1 0.09 -0.11 -0.06 -0.26 0.43 0.24 0.15 -0.25 -0.12 13 1 -0.07 0.00 0.02 -0.51 -0.21 0.34 0.20 0.09 -0.14 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.00 16 1 -0.01 -0.08 -0.01 0.05 0.20 0.04 0.15 0.55 0.15 17 1 0.10 0.05 -0.03 0.24 0.10 -0.16 0.45 0.19 -0.33 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 37 38 39 A A A Frequencies -- 1361.3525 1382.8787 1450.8080 Red. masses -- 1.9438 1.9559 6.5163 Frc consts -- 2.1225 2.2038 8.0811 IR Inten -- 5.5544 13.4898 14.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.03 0.13 0.06 0.05 -0.16 -0.08 2 6 0.09 -0.05 -0.08 0.05 0.02 -0.02 -0.21 0.03 0.16 3 6 -0.06 0.05 0.07 0.07 -0.06 -0.06 0.22 -0.24 -0.22 4 6 0.05 0.10 -0.01 0.04 0.09 0.00 0.13 0.34 0.01 5 6 -0.08 -0.10 0.03 0.05 0.02 -0.03 -0.18 -0.16 0.07 6 6 -0.04 0.06 0.04 0.01 -0.14 -0.04 0.02 0.18 0.04 7 1 -0.10 -0.42 -0.05 -0.09 -0.14 0.02 0.17 0.40 0.00 8 1 -0.15 -0.11 0.07 -0.45 -0.14 0.26 0.03 0.05 -0.01 9 1 0.17 0.01 -0.11 -0.43 -0.17 0.23 0.07 -0.01 -0.05 10 1 0.23 -0.32 -0.25 -0.13 0.08 0.11 0.25 -0.20 -0.23 11 6 0.05 -0.04 -0.03 -0.07 0.01 0.06 -0.06 -0.02 0.03 12 1 -0.14 0.25 0.11 0.05 -0.19 -0.10 -0.05 0.03 0.02 13 1 -0.13 -0.10 0.10 0.25 0.15 -0.16 0.22 0.11 -0.10 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.05 -0.08 0.00 -0.06 -0.06 0.03 -0.04 0.00 0.03 16 1 0.08 0.40 0.12 0.00 0.17 0.06 -0.03 -0.11 -0.01 17 1 0.23 0.07 -0.21 0.25 0.06 -0.18 0.21 0.04 -0.11 18 8 0.00 0.00 0.00 -0.01 0.01 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 40 41 42 A A A Frequencies -- 1561.8589 1641.7182 1653.8111 Red. masses -- 8.1591 9.6352 9.8738 Frc consts -- 11.7268 15.3006 15.9113 IR Inten -- 115.8154 91.6084 17.6180 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.02 0.13 0.17 -0.04 0.20 0.37 -0.03 2 6 -0.14 -0.09 0.06 -0.07 -0.12 0.01 -0.24 -0.27 0.08 3 6 0.26 0.42 -0.02 -0.35 -0.25 0.13 -0.03 -0.06 0.00 4 6 0.24 -0.23 -0.20 0.42 -0.08 -0.26 -0.23 0.04 0.14 5 6 -0.14 0.02 0.09 -0.07 -0.02 0.04 -0.29 0.10 0.22 6 6 0.09 -0.02 -0.06 -0.01 -0.03 0.00 0.31 -0.20 -0.27 7 1 0.07 0.10 -0.01 0.07 -0.07 -0.07 0.16 0.12 -0.08 8 1 0.23 0.05 -0.13 -0.06 -0.10 0.00 -0.01 -0.17 -0.05 9 1 0.21 0.12 -0.09 0.11 0.05 -0.05 -0.08 0.14 0.09 10 1 0.07 0.00 -0.04 0.06 -0.10 -0.07 0.17 0.05 -0.10 11 6 -0.15 0.10 0.17 -0.30 0.09 0.21 0.19 -0.05 -0.13 12 1 -0.13 -0.12 -0.15 -0.15 -0.15 0.01 0.11 0.09 -0.03 13 1 -0.14 0.09 0.00 0.01 0.18 0.00 -0.01 -0.11 0.00 14 16 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 -0.15 -0.28 0.07 0.24 0.25 -0.07 0.05 0.06 -0.02 16 1 -0.25 0.09 -0.01 0.16 -0.04 -0.11 0.04 0.00 -0.03 17 1 -0.09 -0.16 -0.07 -0.07 0.12 0.12 0.01 0.03 0.02 18 8 -0.04 0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1732.6875 2706.7266 2722.1350 Red. masses -- 9.6212 1.0960 1.0954 Frc consts -- 17.0184 4.7310 4.7824 IR Inten -- 42.4328 38.6806 48.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.30 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.03 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.23 -0.11 0.01 0.00 -0.01 -0.01 0.00 0.00 8 1 0.09 -0.13 -0.10 0.00 0.04 0.02 0.00 -0.01 0.00 9 1 -0.05 -0.18 -0.03 0.00 0.00 0.00 0.01 -0.07 -0.03 10 1 0.00 -0.26 -0.08 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.08 0.02 12 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.46 0.49 -0.42 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.15 0.55 0.19 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.00 -0.04 0.04 0.07 0.00 0.00 0.00 16 1 -0.01 0.00 -0.02 0.52 0.04 -0.61 0.00 0.00 0.00 17 1 0.01 -0.02 -0.01 -0.02 -0.53 -0.27 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 46 47 48 A A A Frequencies -- 2744.8958 2747.8724 2757.2420 Red. masses -- 1.0703 1.0697 1.0714 Frc consts -- 4.7511 4.7590 4.7990 IR Inten -- 59.6688 46.3153 60.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.01 -0.02 2 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.01 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 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.02 6 6 0.03 0.03 -0.01 -0.03 -0.03 0.01 -0.02 -0.02 0.00 7 1 0.29 -0.06 -0.22 0.07 -0.02 -0.05 -0.38 0.07 0.28 8 1 -0.07 0.62 0.24 -0.07 0.61 0.24 -0.01 0.10 0.04 9 1 -0.06 0.34 0.13 0.05 -0.33 -0.13 -0.11 0.69 0.27 10 1 -0.35 -0.36 0.13 0.44 0.45 -0.16 0.24 0.24 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.06 0.07 -0.06 13 1 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.06 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.03 0.00 0.03 -0.04 0.00 0.05 -0.08 0.00 0.10 17 1 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.15 -0.09 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 -- 2759.0099 2766.4174 2780.1142 Red. masses -- 1.0553 1.0770 1.0523 Frc consts -- 4.7330 4.8562 4.7921 IR Inten -- 213.5003 180.2563 153.8063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.01 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 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 7 1 -0.06 0.01 0.05 0.62 -0.12 -0.46 0.06 -0.01 -0.04 8 1 0.00 -0.02 -0.01 0.03 -0.29 -0.11 0.01 -0.05 -0.02 9 1 0.03 -0.21 -0.08 -0.04 0.27 0.11 -0.02 0.12 0.05 10 1 -0.14 -0.14 0.05 0.24 0.25 -0.09 0.06 0.06 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 -0.04 12 1 0.02 0.03 -0.02 0.07 0.08 -0.06 -0.32 -0.39 0.29 13 1 0.01 -0.06 -0.02 0.03 -0.13 -0.04 -0.15 0.73 0.21 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.05 0.00 0.01 0.01 0.00 0.00 0.01 0.00 16 1 -0.36 0.01 0.44 -0.07 0.00 0.09 -0.05 0.00 0.06 17 1 0.02 -0.65 -0.38 0.00 -0.14 -0.08 0.00 -0.09 -0.05 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 16 and mass 31.97207 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1092.608532237.720402599.84825 X 0.99945 0.01476 -0.02954 Y -0.01361 0.99915 0.03883 Z 0.03008 -0.03841 0.99881 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07927 0.03871 0.03331 Rotational constants (GHZ): 1.65177 0.80651 0.69417 1 imaginary frequencies ignored. Zero-point vibrational energy 346430.8 (Joules/Mol) 82.79895 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.80 119.83 175.67 248.00 306.80 (Kelvin) 353.31 417.16 435.70 506.95 606.19 629.92 647.21 710.10 804.16 1014.28 1033.75 1078.47 1168.44 1183.57 1219.47 1270.36 1289.51 1364.51 1380.51 1383.98 1416.63 1473.24 1534.88 1593.63 1680.44 1706.00 1718.80 1832.49 1885.32 1900.94 1958.68 1989.65 2087.39 2247.16 2362.06 2379.46 2492.95 3894.37 3916.54 3949.29 3953.57 3967.05 3969.59 3980.25 3999.96 Zero-point correction= 0.131949 (Hartree/Particle) Thermal correction to Energy= 0.142145 Thermal correction to Enthalpy= 0.143089 Thermal correction to Gibbs Free Energy= 0.095937 Sum of electronic and zero-point Energies= 0.127018 Sum of electronic and thermal Energies= 0.137214 Sum of electronic and thermal Enthalpies= 0.138158 Sum of electronic and thermal Free Energies= 0.091006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.197 38.192 99.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.231 Vibrational 87.420 32.230 27.744 Vibration 1 0.597 1.971 4.293 Vibration 2 0.600 1.961 3.812 Vibration 3 0.610 1.931 3.067 Vibration 4 0.626 1.876 2.410 Vibration 5 0.644 1.821 2.016 Vibration 6 0.660 1.770 1.762 Vibration 7 0.686 1.692 1.474 Vibration 8 0.694 1.668 1.401 Vibration 9 0.729 1.570 1.156 Vibration 10 0.784 1.424 0.887 Vibration 11 0.798 1.388 0.833 Vibration 12 0.809 1.361 0.796 Vibration 13 0.849 1.264 0.674 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.745195D-44 -44.127730 -101.607854 Total V=0 0.366650D+17 16.564252 38.140599 Vib (Bot) 0.964495D-58 -58.015700 -133.586086 Vib (Bot) 1 0.316536D+01 0.500422 1.152265 Vib (Bot) 2 0.247154D+01 0.392968 0.904843 Vib (Bot) 3 0.167293D+01 0.223479 0.514579 Vib (Bot) 4 0.116827D+01 0.067543 0.155522 Vib (Bot) 5 0.930233D+00 -0.031408 -0.072320 Vib (Bot) 6 0.796451D+00 -0.098841 -0.227590 Vib (Bot) 7 0.659583D+00 -0.180730 -0.416147 Vib (Bot) 8 0.627000D+00 -0.202733 -0.466809 Vib (Bot) 9 0.522828D+00 -0.281641 -0.648503 Vib (Bot) 10 0.416337D+00 -0.380555 -0.876259 Vib (Bot) 11 0.395532D+00 -0.402818 -0.927524 Vib (Bot) 12 0.381273D+00 -0.418764 -0.964239 Vib (Bot) 13 0.334908D+00 -0.475075 -1.093900 Vib (Bot) 14 0.278367D+00 -0.555382 -1.278814 Vib (V=0) 0.474550D+03 2.676282 6.162367 Vib (V=0) 1 0.370460D+01 0.568742 1.309576 Vib (V=0) 2 0.302161D+01 0.480239 1.105790 Vib (V=0) 3 0.224606D+01 0.351421 0.809176 Vib (V=0) 4 0.177077D+01 0.248162 0.571413 Vib (V=0) 5 0.155609D+01 0.192036 0.442179 Vib (V=0) 6 0.144039D+01 0.158480 0.364914 Vib (V=0) 7 0.132768D+01 0.123093 0.283431 Vib (V=0) 8 0.130195D+01 0.114595 0.263866 Vib (V=0) 9 0.122343D+01 0.087579 0.201657 Vib (V=0) 10 0.115064D+01 0.060941 0.140321 Vib (V=0) 11 0.113753D+01 0.055963 0.128860 Vib (V=0) 12 0.112878D+01 0.052611 0.121141 Vib (V=0) 13 0.110180D+01 0.042103 0.096945 Vib (V=0) 14 0.107227D+01 0.030303 0.069774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902517D+06 5.955456 13.712943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011341 -0.000001560 0.000011109 2 6 -0.000013531 0.000111202 -0.000011474 3 6 0.000044685 -0.000060109 0.000006363 4 6 -0.000041566 -0.000050394 0.000005291 5 6 -0.000022124 0.000001299 0.000001417 6 6 -0.000002054 -0.000017729 -0.000012695 7 1 0.000001804 0.000005628 -0.000015086 8 1 0.000017720 -0.000034827 -0.000005598 9 1 0.000023961 -0.000007080 -0.000002873 10 1 0.000009750 -0.000009183 0.000011964 11 6 -0.003048268 0.001934052 -0.004406995 12 1 -0.000013257 -0.000014348 -0.000005397 13 1 -0.000020754 0.000004896 -0.000013075 14 16 0.003069774 -0.002010769 0.004282962 15 6 -0.000015655 0.000108761 -0.000020379 16 1 -0.000003081 -0.000013252 -0.000005514 17 1 -0.000000846 0.000002968 0.000020670 18 8 0.000019747 0.000011404 0.000064960 19 8 -0.000017646 0.000039039 0.000094348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406995 RMS 0.001062279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005494763 RMS 0.000601678 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 --- 0.00588 0.00740 0.00877 0.01103 0.01735 Eigenvalues --- 0.01961 0.02221 0.02291 0.02485 0.02684 Eigenvalues --- 0.03024 0.03063 0.04007 0.04218 0.04575 Eigenvalues --- 0.06410 0.07434 0.08687 0.09052 0.10018 Eigenvalues --- 0.10301 0.10815 0.10943 0.11159 0.11258 Eigenvalues --- 0.14472 0.14818 0.15021 0.16506 0.19626 Eigenvalues --- 0.25658 0.26241 0.26274 0.26751 0.27215 Eigenvalues --- 0.27517 0.27847 0.28061 0.28905 0.35425 Eigenvalues --- 0.40539 0.42081 0.44806 0.47044 0.52098 Eigenvalues --- 0.63887 0.66514 0.68567 0.718461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 66.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068585 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Iteration 1 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 2.56052 0.00003 0.00000 0.00005 0.00005 2.56058 R2 2.73471 0.00005 0.00000 0.00003 0.00003 2.73473 R3 2.05494 0.00001 0.00000 0.00004 0.00004 2.05498 R4 2.75182 0.00002 0.00000 0.00008 0.00008 2.75190 R5 2.06050 -0.00003 0.00000 -0.00016 -0.00016 2.06034 R6 2.75252 -0.00006 0.00000 0.00011 0.00011 2.75263 R7 2.59953 -0.00004 0.00000 0.00011 0.00011 2.59963 R8 2.76013 0.00000 0.00000 0.00000 0.00000 2.76013 R9 2.59549 0.00001 0.00000 -0.00004 -0.00004 2.59545 R10 2.55990 0.00002 0.00000 0.00002 0.00002 2.55992 R11 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 R12 2.05974 0.00001 0.00000 0.00003 0.00003 2.05977 R13 2.04298 0.00000 0.00000 -0.00001 -0.00001 2.04297 R14 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R15 4.55424 -0.00549 0.00000 0.00000 0.00000 4.55424 R16 2.75082 0.00009 0.00000 0.00005 0.00005 2.75087 R17 2.68987 -0.00010 0.00000 -0.00023 -0.00023 2.68964 R18 2.05165 0.00000 0.00000 0.00005 0.00005 2.05170 R19 2.04879 0.00000 0.00000 -0.00007 -0.00007 2.04872 R20 3.77945 -0.00017 0.00000 0.00000 0.00000 3.77945 A1 2.09705 0.00001 0.00000 0.00005 0.00005 2.09710 A2 2.12700 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A3 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A4 2.12317 -0.00007 0.00000 -0.00016 -0.00016 2.12301 A5 2.11656 0.00001 0.00000 -0.00010 -0.00010 2.11646 A6 2.04337 0.00006 0.00000 0.00027 0.00027 2.04364 A7 2.06419 0.00007 0.00000 0.00016 0.00016 2.06434 A8 2.10361 0.00019 0.00000 -0.00022 -0.00022 2.10339 A9 2.10766 -0.00027 0.00000 0.00004 0.00004 2.10770 A10 2.05116 0.00000 0.00000 -0.00013 -0.00013 2.05104 A11 2.12351 -0.00013 0.00000 0.00009 0.00009 2.12360 A12 2.10200 0.00012 0.00000 0.00006 0.00006 2.10205 A13 2.12175 -0.00003 0.00000 0.00003 0.00003 2.12178 A14 2.04282 0.00004 0.00000 0.00019 0.00019 2.04301 A15 2.11862 -0.00001 0.00000 -0.00022 -0.00022 2.11839 A16 2.10840 0.00001 0.00000 0.00004 0.00004 2.10844 A17 2.05429 0.00000 0.00000 0.00003 0.00003 2.05432 A18 2.12048 -0.00001 0.00000 -0.00007 -0.00007 2.12041 A19 2.15026 0.00002 0.00000 0.00021 0.00021 2.15047 A20 2.12165 0.00001 0.00000 0.00007 0.00007 2.12173 A21 1.96592 -0.00002 0.00000 -0.00015 -0.00015 1.96577 A22 2.28795 0.00004 0.00000 0.00042 0.00042 2.28837 A23 2.15481 -0.00001 0.00000 -0.00025 -0.00025 2.15456 A24 2.12722 0.00005 0.00000 0.00022 0.00022 2.12743 A25 1.73395 -0.00050 0.00000 -0.00015 -0.00015 1.73380 A26 1.98323 -0.00001 0.00000 0.00002 0.00002 1.98325 A27 1.43833 -0.00001 0.00000 -0.00040 -0.00040 1.43793 A28 1.70649 0.00041 0.00000 0.00057 0.00057 1.70706 A29 2.14372 -0.00054 0.00000 0.00075 0.00075 2.14447 D1 0.02588 0.00003 0.00000 -0.00019 -0.00019 0.02568 D2 -3.12925 0.00000 0.00000 -0.00018 -0.00018 -3.12943 D3 -3.12249 0.00002 0.00000 -0.00039 -0.00039 -3.12288 D4 0.00556 -0.00001 0.00000 -0.00037 -0.00037 0.00519 D5 0.00246 0.00002 0.00000 0.00058 0.00058 0.00304 D6 3.13870 0.00000 0.00000 0.00084 0.00084 3.13953 D7 -3.13261 0.00003 0.00000 0.00077 0.00077 -3.13184 D8 0.00362 0.00000 0.00000 0.00102 0.00102 0.00465 D9 -0.04060 -0.00007 0.00000 -0.00056 -0.00056 -0.04115 D10 -3.04989 0.00002 0.00000 -0.00041 -0.00041 -3.05030 D11 3.11399 -0.00005 0.00000 -0.00057 -0.00057 3.11342 D12 0.10470 0.00004 0.00000 -0.00042 -0.00042 0.10427 D13 0.02719 0.00007 0.00000 0.00091 0.00091 0.02811 D14 -2.99239 0.00014 0.00000 0.00071 0.00071 -2.99168 D15 3.03617 0.00001 0.00000 0.00074 0.00074 3.03691 D16 0.01658 0.00008 0.00000 0.00054 0.00054 0.01712 D17 -2.82898 -0.00004 0.00000 -0.00039 -0.00039 -2.82936 D18 0.09729 0.00013 0.00000 -0.00044 -0.00044 0.09684 D19 1.93509 0.00031 0.00000 0.00022 0.00022 1.93531 D20 0.44823 0.00003 0.00000 -0.00024 -0.00024 0.44799 D21 -2.90869 0.00020 0.00000 -0.00030 -0.00030 -2.90899 D22 -1.07089 0.00037 0.00000 0.00037 0.00037 -1.07052 D23 -0.00053 -0.00002 0.00000 -0.00056 -0.00056 -0.00109 D24 3.13779 0.00000 0.00000 -0.00082 -0.00082 3.13697 D25 3.02064 -0.00011 0.00000 -0.00035 -0.00035 3.02028 D26 -0.12424 -0.00009 0.00000 -0.00061 -0.00061 -0.12485 D27 -0.45020 -0.00003 0.00000 0.00001 0.00001 -0.45019 D28 3.03403 -0.00006 0.00000 -0.00045 -0.00045 3.03358 D29 2.81690 0.00005 0.00000 -0.00018 -0.00018 2.81672 D30 0.01795 0.00002 0.00000 -0.00065 -0.00065 0.01730 D31 -0.01501 -0.00003 0.00000 -0.00019 -0.00019 -0.01520 D32 3.13215 0.00000 0.00000 -0.00046 -0.00046 3.13169 D33 3.13000 -0.00005 0.00000 0.00009 0.00009 3.13009 D34 -0.00602 -0.00002 0.00000 -0.00018 -0.00018 -0.00621 D35 -1.76287 0.00004 0.00000 0.00218 0.00218 -1.76069 D36 0.69966 0.00004 0.00000 -0.00136 -0.00136 0.69831 D37 -1.44371 0.00003 0.00000 -0.00107 -0.00107 -1.44478 D38 2.86811 0.00008 0.00000 -0.00100 -0.00100 2.86710 Item Value Threshold Converged? 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