Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12336. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.62689 -0.75892 -0.01102 C 0.6269 0.66082 -0.01097 C 1.8317 1.3598 -0.01109 C 3.0408 0.64864 -0.01125 C 3.04078 -0.74683 -0.0113 C 1.83166 -1.45795 -0.01118 C -0.7193 -1.39884 -0.01087 C -0.71925 1.30077 -0.01081 H 1.83737 2.44831 -0.01105 H 3.98412 1.19372 -0.01134 H 3.98408 -1.29194 -0.01142 H 1.83729 -2.54646 -0.01121 H -0.85404 -2.0684 -0.88587 H -0.85402 1.97032 -0.88579 S -2.68549 -0.0427 -0.30918 H -0.85381 -2.06846 0.86411 H -0.85381 1.97032 0.8642 O -3.4215 -0.04264 -1.55437 O -3.42114 -0.04271 0.93623 Add virtual bond connecting atoms S15 and C7 Dist= 4.55D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. The following ModRedundant input section has been read: B 8 15 F B 7 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 2.4071 Frozen ! ! R15 R(7,16) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 2.4 Frozen ! ! R18 R(8,17) 1.11 estimate D2E/DX2 ! ! R19 R(15,18) 1.4465 estimate D2E/DX2 ! ! R20 R(15,19) 1.4465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1221 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.425 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4529 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1214 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4252 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4534 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4162 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4187 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.165 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4621 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4621 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5159 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.416 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4192 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1649 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6245 estimate D2E/DX2 ! ! A20 A(1,7,15) 119.7252 estimate D2E/DX2 ! ! A21 A(1,7,16) 111.6241 estimate D2E/DX2 ! ! A22 A(13,7,15) 98.2218 estimate D2E/DX2 ! ! A23 A(13,7,16) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,16) 109.7905 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.626 estimate D2E/DX2 ! ! A26 A(2,8,15) 119.971 estimate D2E/DX2 ! ! A27 A(2,8,17) 111.6268 estimate D2E/DX2 ! ! A28 A(14,8,15) 98.0591 estimate D2E/DX2 ! ! A29 A(14,8,17) 104.0537 estimate D2E/DX2 ! ! A30 A(15,8,17) 109.6549 estimate D2E/DX2 ! ! A31 A(7,15,8) 68.3315 estimate D2E/DX2 ! ! A32 A(7,15,18) 121.4896 estimate D2E/DX2 ! ! A33 A(7,15,19) 107.9823 estimate D2E/DX2 ! ! A34 A(8,15,18) 121.5926 estimate D2E/DX2 ! ! A35 A(8,15,19) 108.0372 estimate D2E/DX2 ! ! A36 A(18,15,19) 118.8436 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9996 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9996 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 122.0087 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 8.2122 estimate D2E/DX2 ! ! D11 D(2,1,7,16) -122.0094 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -57.9916 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -171.788 estimate D2E/DX2 ! ! D14 D(6,1,7,16) 57.9903 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9998 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0004 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.004 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -8.256 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 122.0081 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 57.9958 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 171.7438 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -57.9921 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9999 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -180.0 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0001 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -8.9828 estimate D2E/DX2 ! ! D38 D(1,7,15,18) 105.7059 estimate D2E/DX2 ! ! D39 D(1,7,15,19) -111.77 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -129.7312 estimate D2E/DX2 ! ! D41 D(13,7,15,18) -15.0425 estimate D2E/DX2 ! ! D42 D(13,7,15,19) 127.4816 estimate D2E/DX2 ! ! D43 D(16,7,15,8) 122.0469 estimate D2E/DX2 ! ! D44 D(16,7,15,18) -123.2644 estimate D2E/DX2 ! ! D45 D(16,7,15,19) 19.2597 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 9.0047 estimate D2E/DX2 ! ! D47 D(2,8,15,18) -105.546 estimate D2E/DX2 ! ! D48 D(2,8,15,19) 111.7131 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 129.7574 estimate D2E/DX2 ! ! D50 D(14,8,15,18) 15.2067 estimate D2E/DX2 ! ! D51 D(14,8,15,19) -127.5343 estimate D2E/DX2 ! ! D52 D(17,8,15,7) -122.1231 estimate D2E/DX2 ! ! D53 D(17,8,15,18) 123.3262 estimate D2E/DX2 ! ! D54 D(17,8,15,19) -19.4148 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626886 -0.758924 -0.011016 2 6 0 0.626904 0.660817 -0.010973 3 6 0 1.831705 1.359798 -0.011088 4 6 0 3.040801 0.648636 -0.011250 5 6 0 3.040779 -0.746826 -0.011295 6 6 0 1.831659 -1.457949 -0.011178 7 6 0 -0.719301 -1.398839 -0.010872 8 6 0 -0.719253 1.300766 -0.010806 9 1 0 1.837367 2.448310 -0.011053 10 1 0 3.984117 1.193721 -0.011340 11 1 0 3.984077 -1.291942 -0.011422 12 1 0 1.837288 -2.546460 -0.011213 13 1 0 -0.854038 -2.068399 -0.885869 14 1 0 -0.854016 1.970318 -0.885791 15 16 0 -2.685490 -0.042696 -0.309177 16 1 0 -0.853814 -2.068461 0.864113 17 1 0 -0.853811 1.970324 0.864203 18 8 0 -3.421501 -0.042643 -1.554375 19 8 0 -3.421141 -0.042715 0.936233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419741 0.000000 3 C 2.437329 1.392882 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395462 0.000000 6 C 1.392880 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757354 4.281416 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281410 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883790 3.399245 2.158810 1.089478 2.157686 11 H 3.399241 3.883797 3.415323 2.157687 1.089478 12 H 2.158786 3.428069 3.906262 3.414247 2.164965 13 H 2.161765 3.226027 4.441958 4.828769 4.204882 14 H 3.225998 2.161764 2.889799 4.204910 4.828772 15 S 3.402016 3.399383 4.739292 5.775561 5.777083 16 H 2.161761 3.226028 4.441953 4.828758 4.204868 17 H 3.226030 2.161772 2.889788 4.204911 4.828792 18 O 4.391406 4.389365 5.651968 6.679853 6.681169 19 O 4.218620 4.216494 5.518772 6.567524 6.568865 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757348 2.699605 0.000000 9 H 3.906263 4.619211 2.802350 0.000000 10 H 3.415323 5.370615 4.704588 2.486469 0.000000 11 H 2.158810 4.704593 5.370610 4.312522 2.485663 12 H 1.088526 2.802353 4.619204 4.994770 4.312520 13 H 2.889758 1.109993 3.483558 5.330068 5.900337 14 H 4.441938 3.483511 1.109982 2.870050 4.977479 15 S 4.743034 2.407074 2.400000 5.172061 6.789778 16 H 2.889745 1.109994 3.483573 5.330065 5.900324 17 H 4.441970 3.483548 1.109980 2.870014 4.977473 18 O 5.655107 3.394636 3.389615 6.020164 7.665032 19 O 5.521990 3.167967 3.162597 5.895291 7.567331 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.977439 2.869983 0.000000 14 H 5.900339 5.330036 4.038717 0.000000 15 S 6.792083 5.178140 2.791104 2.781906 0.000000 16 H 4.977422 2.869967 1.749982 4.401579 2.972435 17 H 5.900361 5.330075 4.401595 1.749994 2.963801 18 O 7.667074 6.025388 3.338031 3.330314 1.446454 19 O 7.569403 5.900632 3.743457 3.736603 1.446454 16 17 18 19 16 H 0.000000 17 H 4.038785 0.000000 18 O 4.067682 4.061352 0.000000 19 O 3.271088 3.263234 2.490608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997314 0.710833 -0.053741 2 6 0 0.995411 -0.708907 -0.053939 3 6 0 2.197441 -1.409524 0.012232 4 6 0 3.405668 -0.700006 0.078842 5 6 0 3.407534 0.695455 0.079040 6 6 0 2.201208 1.408220 0.012631 7 6 0 -0.345967 1.352576 -0.127708 8 6 0 -0.349573 -1.347026 -0.128070 9 1 0 2.201622 -2.498043 0.012387 10 1 0 4.346817 -1.246372 0.130651 11 1 0 4.350141 1.239289 0.131006 12 1 0 2.208301 2.496722 0.013095 13 1 0 -0.527624 2.022287 0.738648 14 1 0 -0.533069 -2.016426 0.738125 15 16 0 -2.327401 -0.000905 0.062070 16 1 0 -0.431340 2.022412 -1.008684 17 1 0 -0.436804 -2.016369 -1.009220 18 8 0 -3.130653 -0.000002 1.264989 19 8 0 -2.993579 0.000159 -1.221844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5185404 0.5073242 0.4636346 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 325.2251345345 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) = 0.875196483973E-01 A.U. after 23 cycles NFock= 22 Conv=0.44D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.18621 -1.09997 -1.09021 -0.98926 -0.97420 Alpha occ. eigenvalues -- -0.87320 -0.84715 -0.77452 -0.75100 -0.72453 Alpha occ. eigenvalues -- -0.62479 -0.57749 -0.57558 -0.56886 -0.55321 Alpha occ. eigenvalues -- -0.55025 -0.53921 -0.51878 -0.51373 -0.50857 Alpha occ. eigenvalues -- -0.46308 -0.45664 -0.45204 -0.45004 -0.44283 Alpha occ. eigenvalues -- -0.40076 -0.35740 -0.34118 -0.32194 Alpha virt. eigenvalues -- -0.08387 -0.00620 0.00796 0.01110 0.06063 Alpha virt. eigenvalues -- 0.08043 0.09354 0.14156 0.14422 0.17507 Alpha virt. eigenvalues -- 0.17520 0.17974 0.18223 0.19054 0.19362 Alpha virt. eigenvalues -- 0.19576 0.20531 0.21175 0.22015 0.22179 Alpha virt. eigenvalues -- 0.22329 0.22586 0.23067 0.23848 0.24032 Alpha virt. eigenvalues -- 0.24133 0.26100 0.28750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.955837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141553 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184666 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.504077 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.502751 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848296 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853932 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.854716 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854736 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.215709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836369 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836206 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.708159 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.717685 Mulliken charges: 1 1 C 0.044163 2 C 0.043072 3 C -0.184037 4 C -0.142175 5 C -0.141553 6 C -0.184666 7 C -0.504077 8 C -0.502751 9 H 0.151704 10 H 0.146068 11 H 0.146018 12 H 0.151814 13 H 0.145284 14 H 0.145264 15 S 1.784291 16 H 0.163631 17 H 0.163794 18 O -0.708159 19 O -0.717685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044163 2 C 0.043072 3 C -0.032333 4 C 0.003894 5 C 0.004465 6 C -0.032852 7 C -0.195163 8 C -0.193693 15 S 1.784291 18 O -0.708159 19 O -0.717685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0248 Y= -0.0209 Z= 0.6267 Tot= 3.0891 N-N= 3.252251345345D+02 E-N=-5.793202443610D+02 KE=-3.390170160542D+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 -0.034904197 0.010169562 0.000220702 2 6 -0.034826308 -0.010324426 0.000212782 3 6 -0.000781517 0.001750230 -0.000260222 4 6 0.000105386 -0.000321060 -0.000001798 5 6 0.000098131 0.000321501 -0.000002268 6 6 -0.000721705 -0.001722144 -0.000260962 7 6 -0.018381308 -0.028424023 -0.017384421 8 6 -0.018983036 0.028728776 -0.017508131 9 1 0.000206706 -0.000590502 0.000082495 10 1 -0.000491387 -0.000226896 0.000043189 11 1 -0.000486250 0.000226747 0.000043319 12 1 0.000199184 0.000590861 0.000082269 13 1 -0.003158001 0.011913102 0.004472722 14 1 -0.002982065 -0.011737060 0.004411436 15 16 0.096990031 -0.000647872 0.036570281 16 1 -0.009200568 0.018074757 -0.003301835 17 1 -0.009111996 -0.017983069 -0.003238424 18 8 0.022399865 0.000108066 0.014296832 19 8 0.014029036 0.000093450 -0.018477965 ------------------------------------------------------------------- Cartesian Forces: Max 0.096990031 RMS 0.018140241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068126038 RMS 0.013436856 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00455 0.00986 0.01430 0.01626 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02276 0.03316 0.03857 0.05177 0.05582 Eigenvalues --- 0.05768 0.09063 0.10335 0.10418 0.11993 Eigenvalues --- 0.12431 0.14740 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22534 0.23455 0.24029 Eigenvalues --- 0.24653 0.31952 0.32601 0.32601 0.32602 Eigenvalues --- 0.32602 0.33144 0.34873 0.34873 0.34983 Eigenvalues --- 0.34984 0.38937 0.41763 0.44116 0.45685 Eigenvalues --- 0.46126 0.46702 0.97540 0.975401000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.99522478D-02 EMin= 4.55496562D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.04959177 RMS(Int)= 0.00231529 Iteration 2 RMS(Cart)= 0.00266442 RMS(Int)= 0.00153435 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00153435 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153435 Iteration 1 RMS(Cart)= 0.00006047 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 0.01145 0.00000 0.03296 0.03369 2.71661 R2 2.63216 0.00045 0.00000 0.00226 0.00232 2.63448 R3 2.81671 -0.02414 0.00000 -0.04923 -0.04893 2.76778 R4 2.63217 0.00042 0.00000 0.00221 0.00226 2.63443 R5 2.81669 -0.02403 0.00000 -0.04899 -0.04867 2.76802 R6 2.65078 -0.00101 0.00000 -0.00331 -0.00336 2.64742 R7 2.05702 -0.00059 0.00000 -0.00127 -0.00127 2.05575 R8 2.63704 -0.00188 0.00000 -0.00618 -0.00629 2.63075 R9 2.05882 -0.00054 0.00000 -0.00116 -0.00116 2.05765 R10 2.65079 -0.00101 0.00000 -0.00331 -0.00336 2.64742 R11 2.05882 -0.00053 0.00000 -0.00115 -0.00115 2.05766 R12 2.05702 -0.00059 0.00000 -0.00127 -0.00127 2.05575 R13 2.09758 -0.01033 0.00000 -0.02363 -0.02363 2.07395 R14 4.54871 -0.06805 0.00000 0.00000 0.00000 4.54871 R15 2.09758 -0.01239 0.00000 -0.02835 -0.02835 2.06924 R16 2.09756 -0.01020 0.00000 -0.02332 -0.02332 2.07424 R17 4.53534 -0.06813 0.00000 0.00000 0.00000 4.53534 R18 2.09756 -0.01230 0.00000 -0.02813 -0.02813 2.06943 R19 2.73340 -0.02371 0.00000 -0.01955 -0.01955 2.71386 R20 2.73340 -0.02304 0.00000 -0.01900 -0.01900 2.71440 A1 2.09653 -0.00270 0.00000 -0.01129 -0.01145 2.08508 A2 2.01455 0.01521 0.00000 0.07081 0.07161 2.08615 A3 2.17211 -0.01251 0.00000 -0.05951 -0.06016 2.11195 A4 2.09651 -0.00268 0.00000 -0.01122 -0.01138 2.08513 A5 2.01455 0.01529 0.00000 0.07101 0.07183 2.08638 A6 2.17212 -0.01261 0.00000 -0.05979 -0.06045 2.11167 A7 2.08421 0.00213 0.00000 0.01267 0.01283 2.09704 A8 2.10170 -0.00085 0.00000 -0.00543 -0.00551 2.09619 A9 2.09728 -0.00128 0.00000 -0.00724 -0.00732 2.08995 A10 2.10246 0.00056 0.00000 -0.00143 -0.00143 2.10103 A11 2.08595 -0.00033 0.00000 0.00050 0.00050 2.08645 A12 2.09478 -0.00023 0.00000 0.00093 0.00093 2.09570 A13 2.10246 0.00056 0.00000 -0.00142 -0.00142 2.10104 A14 2.09478 -0.00023 0.00000 0.00091 0.00091 2.09569 A15 2.08595 -0.00033 0.00000 0.00051 0.00051 2.08646 A16 2.08420 0.00213 0.00000 0.01269 0.01285 2.09705 A17 2.10171 -0.00086 0.00000 -0.00547 -0.00555 2.09616 A18 2.09727 -0.00128 0.00000 -0.00721 -0.00730 2.08998 A19 1.94822 0.01023 0.00000 0.05228 0.05050 1.99871 A20 2.08960 -0.03415 0.00000 -0.11365 -0.11446 1.97514 A21 1.94821 0.01919 0.00000 0.06152 0.05378 2.00199 A22 1.71429 0.00715 0.00000 0.00964 0.01166 1.72595 A23 1.81603 0.00115 0.00000 0.05135 0.04870 1.86474 A24 1.91621 -0.00067 0.00000 -0.04316 -0.04318 1.87302 A25 1.94824 0.01013 0.00000 0.05179 0.05007 1.99831 A26 2.09389 -0.03432 0.00000 -0.11424 -0.11504 1.97885 A27 1.94826 0.01916 0.00000 0.06120 0.05346 2.00172 A28 1.71145 0.00738 0.00000 0.01092 0.01291 1.72436 A29 1.81608 0.00111 0.00000 0.05115 0.04856 1.86464 A30 1.91384 -0.00051 0.00000 -0.04244 -0.04253 1.87131 A31 1.19261 0.03854 0.00000 0.09354 0.09302 1.28563 A32 2.12039 -0.01801 0.00000 -0.04749 -0.04666 2.07373 A33 1.88465 -0.00509 0.00000 -0.00090 -0.00078 1.88387 A34 2.12219 -0.01801 0.00000 -0.04829 -0.04756 2.07463 A35 1.88561 -0.00512 0.00000 -0.00147 -0.00140 1.88420 A36 2.07421 0.01433 0.00000 0.02645 0.02534 2.09955 D1 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D2 3.14159 -0.00052 0.00000 -0.00118 -0.00090 3.14069 D3 3.14158 0.00053 0.00000 0.00114 0.00084 -3.14077 D4 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 D5 0.00000 0.00021 0.00000 0.00090 0.00079 0.00079 D6 -3.14159 0.00013 0.00000 -0.00020 -0.00032 3.14128 D7 -3.14159 -0.00037 0.00000 -0.00039 -0.00010 3.14150 D8 0.00001 -0.00045 0.00000 -0.00149 -0.00121 -0.00120 D9 2.12945 -0.00954 0.00000 -0.05494 -0.05682 2.07263 D10 0.14333 -0.00390 0.00000 -0.03177 -0.03121 0.11212 D11 -2.12947 0.01056 0.00000 0.08136 0.08453 -2.04494 D12 -1.01214 -0.00898 0.00000 -0.05370 -0.05593 -1.06807 D13 -2.99827 -0.00334 0.00000 -0.03053 -0.03032 -3.02858 D14 1.01212 0.01112 0.00000 0.08260 0.08542 1.09755 D15 0.00000 -0.00021 0.00000 -0.00085 -0.00073 -0.00073 D16 -3.14159 -0.00013 0.00000 0.00023 0.00035 -3.14124 D17 -3.14159 0.00036 0.00000 0.00040 0.00014 -3.14145 D18 0.00001 0.00044 0.00000 0.00149 0.00122 0.00123 D19 -2.12937 0.00944 0.00000 0.05423 0.05608 -2.07329 D20 -0.14409 0.00393 0.00000 0.03209 0.03151 -0.11259 D21 2.12944 -0.01053 0.00000 -0.08131 -0.08444 2.04500 D22 1.01222 0.00890 0.00000 0.05303 0.05521 1.06743 D23 2.99749 0.00339 0.00000 0.03089 0.03064 3.02813 D24 -1.01215 -0.01107 0.00000 -0.08251 -0.08531 -1.09746 D25 0.00000 0.00021 0.00000 0.00088 0.00077 0.00077 D26 -3.14159 0.00012 0.00000 0.00101 0.00097 -3.14063 D27 3.14159 0.00013 0.00000 -0.00020 -0.00031 3.14128 D28 0.00000 0.00004 0.00000 -0.00007 -0.00011 -0.00011 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14159 -0.00009 0.00000 0.00013 0.00020 -3.14139 D31 3.14159 0.00009 0.00000 -0.00014 -0.00021 3.14138 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00021 0.00000 -0.00088 -0.00077 -0.00077 D34 -3.14159 -0.00013 0.00000 0.00022 0.00034 -3.14126 D35 -3.14159 -0.00012 0.00000 -0.00102 -0.00098 3.14061 D36 0.00000 -0.00004 0.00000 0.00008 0.00012 0.00012 D37 -0.15678 0.00333 0.00000 0.03510 0.03468 -0.12209 D38 1.84492 0.00377 0.00000 0.03134 0.02947 1.87438 D39 -1.95075 -0.00207 0.00000 0.01373 0.01262 -1.93813 D40 -2.26424 0.00243 0.00000 0.01978 0.02005 -2.24419 D41 -0.26254 0.00287 0.00000 0.01602 0.01483 -0.24771 D42 2.22497 -0.00297 0.00000 -0.00160 -0.00201 2.22296 D43 2.13012 -0.00170 0.00000 -0.02897 -0.02584 2.10428 D44 -2.15137 -0.00126 0.00000 -0.03273 -0.03106 -2.18243 D45 0.33614 -0.00710 0.00000 -0.05035 -0.04790 0.28825 D46 0.15716 -0.00339 0.00000 -0.03536 -0.03490 0.12226 D47 -1.84212 -0.00393 0.00000 -0.03293 -0.03099 -1.87311 D48 1.94976 0.00212 0.00000 -0.01302 -0.01190 1.93787 D49 2.26469 -0.00246 0.00000 -0.01983 -0.02010 2.24459 D50 0.26541 -0.00301 0.00000 -0.01739 -0.01619 0.24921 D51 -2.22589 0.00304 0.00000 0.00252 0.00290 -2.22299 D52 -2.13145 0.00174 0.00000 0.02948 0.02635 -2.10510 D53 2.15245 0.00119 0.00000 0.03192 0.03026 2.18271 D54 -0.33885 0.00724 0.00000 0.05183 0.04935 -0.28950 Item Value Threshold Converged? Maximum Force 0.034742 0.000450 NO RMS Force 0.009746 0.000300 NO Maximum Displacement 0.224627 0.001800 NO RMS Displacement 0.050373 0.001200 NO Predicted change in Energy=-2.236874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583850 -0.767983 -0.018737 2 6 0 0.583775 0.669584 -0.018739 3 6 0 1.797446 1.355473 -0.014422 4 6 0 3.006072 0.647043 -0.009238 5 6 0 3.006173 -0.745089 -0.009272 6 6 0 1.797649 -1.453696 -0.014473 7 6 0 -0.690513 -1.489895 -0.024325 8 6 0 -0.690610 1.391713 -0.024371 9 1 0 1.809418 2.443264 -0.014049 10 1 0 3.948293 1.192777 -0.004979 11 1 0 3.948483 -1.290679 -0.005039 12 1 0 1.809756 -2.541484 -0.014130 13 1 0 -0.846188 -2.132306 -0.900428 14 1 0 -0.845525 2.034607 -0.900443 15 16 0 -2.597272 -0.043258 -0.280295 16 1 0 -0.868738 -2.110650 0.859931 17 1 0 -0.868508 2.012518 0.860043 18 8 0 -3.302633 -0.042549 -1.531247 19 8 0 -3.321709 -0.042557 0.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437567 0.000000 3 C 2.445792 1.394080 0.000000 4 C 2.805272 2.422420 1.400955 0.000000 5 C 2.422450 2.805245 2.423511 1.392132 0.000000 6 C 1.394105 2.445777 2.809169 2.423513 1.400957 7 C 1.464646 2.507427 3.779703 4.269833 3.771001 8 C 2.507702 1.464773 2.488340 3.770971 4.269936 9 H 3.437171 2.155960 1.087857 2.158335 3.405560 10 H 3.894130 3.404982 2.157012 1.088864 2.154747 11 H 3.405019 3.894108 3.410157 2.154745 1.088869 12 H 2.155962 3.437151 3.896976 3.405569 2.158349 13 H 2.164201 3.266918 4.465244 4.833105 4.190372 14 H 3.267267 2.164160 2.869068 4.189794 4.832853 15 S 3.273099 3.270415 4.619598 5.652208 5.653726 16 H 2.164445 3.257538 4.459488 4.834715 4.199429 17 H 3.257727 2.164453 2.881615 4.199112 4.834589 18 O 4.233047 4.230718 5.501457 6.526240 6.527710 19 O 4.091166 4.088760 5.395351 6.438623 6.440125 6 7 8 9 10 6 C 0.000000 7 C 2.488446 0.000000 8 C 3.779932 2.881608 0.000000 9 H 3.896977 4.660418 2.712196 0.000000 10 H 3.410158 5.358697 4.643207 2.477617 0.000000 11 H 2.157023 4.643312 5.358805 4.303256 2.483456 12 H 1.087855 2.712432 4.660684 4.984747 4.303269 13 H 2.869722 1.097490 3.634610 5.364117 5.902970 14 H 4.465375 3.635069 1.097640 2.828677 4.948861 15 S 4.623346 2.407074 2.400000 5.066813 6.666934 16 H 2.881977 1.094993 3.616665 5.354857 5.904615 17 H 4.459575 3.616723 1.095095 2.849714 4.962037 18 O 5.504981 3.344965 3.339229 5.883385 7.512087 19 O 5.398965 3.160214 3.154184 5.784170 7.437086 11 12 13 14 15 11 H 0.000000 12 H 2.477650 0.000000 13 H 4.949640 2.829663 0.000000 14 H 5.902693 5.364390 4.166913 0.000000 15 S 6.669238 5.072856 2.795528 2.787603 0.000000 16 H 4.962473 2.850251 1.760637 4.503622 2.926099 17 H 5.904480 5.355017 4.503256 1.760775 2.918083 18 O 7.514375 5.889214 3.286203 3.278700 1.436111 19 O 7.439414 5.790128 3.735853 3.729276 1.436399 16 17 18 19 16 H 0.000000 17 H 4.123168 0.000000 18 O 3.989815 3.983281 0.000000 19 O 3.210000 3.201800 2.491361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930516 0.719863 -0.047318 2 6 0 0.928456 -0.717702 -0.047470 3 6 0 2.139828 -1.405271 0.009883 4 6 0 3.348130 -0.698514 0.066260 5 6 0 3.350151 0.693616 0.066444 6 6 0 2.143907 1.403895 0.010239 7 6 0 -0.341484 1.443538 -0.106485 8 6 0 -0.345561 -1.438068 -0.106746 9 1 0 2.150302 -2.493077 0.010006 10 1 0 4.288593 -1.245552 0.109878 11 1 0 4.292209 1.237902 0.110207 12 1 0 2.157517 2.491665 0.010626 13 1 0 -0.540635 2.086133 0.760632 14 1 0 -0.545726 -2.080777 0.760245 15 16 0 -2.260790 -0.000467 0.052010 16 1 0 -0.473640 2.064569 -0.998597 17 1 0 -0.479098 -2.058595 -0.999129 18 8 0 -3.028871 -0.000243 1.265462 19 8 0 -2.921196 -0.000124 -1.223571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4364404 0.5321870 0.4810893 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 326.8073884910 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000801 0.000017 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.616008245788E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0018 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 -0.018386113 0.019521226 0.000170153 2 6 -0.018377430 -0.019576067 0.000169498 3 6 0.000743333 0.000226386 -0.000259787 4 6 0.001584013 0.000372163 0.000001914 5 6 0.001576168 -0.000372285 0.000002084 6 6 0.000754754 -0.000207691 -0.000258306 7 6 -0.036924316 0.001366300 -0.014560875 8 6 -0.037415338 -0.001195872 -0.014672108 9 1 0.000060985 0.000323178 0.000049151 10 1 0.000000164 0.000096134 0.000035830 11 1 0.000000514 -0.000096481 0.000035621 12 1 0.000055928 -0.000322264 0.000048367 13 1 -0.002065401 0.007773879 0.001650680 14 1 -0.001939345 -0.007666172 0.001654067 15 16 0.099879881 -0.000404962 0.029341302 16 1 -0.006765892 0.011952307 -0.000210304 17 1 -0.006686181 -0.011883061 -0.000198305 18 8 0.015278849 0.000055291 0.007037083 19 8 0.008625429 0.000037990 -0.010036066 ------------------------------------------------------------------- Cartesian Forces: Max 0.099879881 RMS 0.016984707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069512845 RMS 0.010908404 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.59D-02 DEPred=-2.24D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1478D+00 Trust test= 1.16D+00 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01061 0.01416 0.01638 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02598 0.03927 0.04527 0.05286 0.05715 Eigenvalues --- 0.06077 0.08123 0.09018 0.09226 0.11119 Eigenvalues --- 0.11527 0.13501 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18238 0.22000 0.22839 0.24137 Eigenvalues --- 0.24665 0.32188 0.32306 0.32601 0.32601 Eigenvalues --- 0.32606 0.33453 0.34873 0.34876 0.34984 Eigenvalues --- 0.34995 0.40446 0.41744 0.44440 0.45875 Eigenvalues --- 0.46120 0.47033 0.95861 0.975411000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-6.74034518D-03 EMin= 4.50791506D-03 Quartic linear search produced a step of 1.33235. Iteration 1 RMS(Cart)= 0.06896307 RMS(Int)= 0.00826516 Iteration 2 RMS(Cart)= 0.00615973 RMS(Int)= 0.00691891 Iteration 3 RMS(Cart)= 0.00004416 RMS(Int)= 0.00691882 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00691882 Iteration 1 RMS(Cart)= 0.00019368 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00003492 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71661 -0.00690 0.04488 -0.05925 -0.01227 2.70434 R2 2.63448 0.00301 0.00309 0.01385 0.01706 2.65154 R3 2.76778 -0.00865 -0.06520 0.03325 -0.03091 2.73687 R4 2.63443 0.00301 0.00302 0.01397 0.01712 2.65155 R5 2.76802 -0.00858 -0.06485 0.03317 -0.03057 2.73745 R6 2.64742 0.00068 -0.00448 0.00578 0.00118 2.64860 R7 2.05575 0.00032 -0.00169 0.00412 0.00243 2.05818 R8 2.63075 -0.00089 -0.00838 -0.00016 -0.00881 2.62194 R9 2.05765 0.00005 -0.00155 0.00216 0.00062 2.05827 R10 2.64742 0.00068 -0.00448 0.00576 0.00114 2.64857 R11 2.05766 0.00005 -0.00153 0.00215 0.00062 2.05828 R12 2.05575 0.00032 -0.00169 0.00411 0.00243 2.05817 R13 2.07395 -0.00558 -0.03148 -0.00106 -0.03254 2.04141 R14 4.54871 -0.06946 0.00000 0.00000 0.00000 4.54871 R15 2.06924 -0.00584 -0.03777 0.00461 -0.03316 2.03608 R16 2.07424 -0.00554 -0.03107 -0.00128 -0.03235 2.04189 R17 4.53534 -0.06951 0.00000 0.00000 0.00000 4.53534 R18 2.06943 -0.00581 -0.03748 0.00450 -0.03298 2.03645 R19 2.71386 -0.01363 -0.02604 -0.00274 -0.02878 2.68507 R20 2.71440 -0.01302 -0.02532 -0.00210 -0.02742 2.68698 A1 2.08508 -0.00061 -0.01525 -0.00226 -0.01788 2.06720 A2 2.08615 0.00548 0.09541 0.00760 0.10496 2.19111 A3 2.11195 -0.00487 -0.08016 -0.00534 -0.08708 2.02487 A4 2.08513 -0.00062 -0.01517 -0.00236 -0.01793 2.06720 A5 2.08638 0.00554 0.09570 0.00755 0.10529 2.19167 A6 2.11167 -0.00492 -0.08054 -0.00519 -0.08736 2.02431 A7 2.09704 0.00205 0.01710 0.01585 0.03335 2.13039 A8 2.09619 -0.00097 -0.00735 -0.00867 -0.01622 2.07997 A9 2.08995 -0.00109 -0.00975 -0.00718 -0.01713 2.07282 A10 2.10103 -0.00144 -0.00190 -0.01354 -0.01545 2.08558 A11 2.08645 0.00063 0.00067 0.00595 0.00662 2.09307 A12 2.09570 0.00080 0.00123 0.00759 0.00883 2.10453 A13 2.10104 -0.00144 -0.00190 -0.01353 -0.01544 2.08560 A14 2.09569 0.00080 0.00122 0.00760 0.00883 2.10452 A15 2.08646 0.00063 0.00068 0.00593 0.00661 2.09307 A16 2.09705 0.00205 0.01712 0.01584 0.03335 2.13040 A17 2.09616 -0.00097 -0.00740 -0.00868 -0.01628 2.07988 A18 2.08998 -0.00108 -0.00972 -0.00715 -0.01707 2.07290 A19 1.99871 0.00498 0.06728 0.01218 0.06991 2.06862 A20 1.97514 -0.01823 -0.15250 -0.00777 -0.16290 1.81224 A21 2.00199 0.00968 0.07166 0.00384 0.03561 2.03760 A22 1.72595 0.00411 0.01554 -0.00598 0.01690 1.74286 A23 1.86474 0.00146 0.06489 0.05987 0.11449 1.97923 A24 1.87302 -0.00266 -0.05753 -0.06505 -0.12388 1.74915 A25 1.99831 0.00493 0.06671 0.01194 0.06949 2.06780 A26 1.97885 -0.01831 -0.15327 -0.00772 -0.16358 1.81527 A27 2.00172 0.00964 0.07123 0.00331 0.03481 2.03653 A28 1.72436 0.00425 0.01720 -0.00510 0.01932 1.74368 A29 1.86464 0.00143 0.06469 0.05940 0.11420 1.97883 A30 1.87131 -0.00256 -0.05666 -0.06434 -0.12260 1.74871 A31 1.28563 0.02598 0.12393 0.00275 0.12466 1.41028 A32 2.07373 -0.01236 -0.06217 -0.03130 -0.09015 1.98358 A33 1.88387 -0.00360 -0.00104 0.00367 0.00292 1.88679 A34 2.07463 -0.01240 -0.06336 -0.03181 -0.09214 1.98250 A35 1.88420 -0.00362 -0.00187 0.00365 0.00191 1.88611 A36 2.09955 0.01022 0.03376 0.03735 0.06811 2.16766 D1 -0.00005 0.00000 -0.00006 -0.00002 -0.00009 -0.00014 D2 3.14069 -0.00027 -0.00120 0.00324 0.00327 -3.13923 D3 -3.14077 0.00027 0.00111 -0.00333 -0.00350 3.13892 D4 -0.00003 0.00000 -0.00003 -0.00007 -0.00014 -0.00017 D5 0.00079 0.00011 0.00105 -0.00019 0.00058 0.00137 D6 3.14128 0.00006 -0.00042 -0.00133 -0.00205 3.13922 D7 3.14150 -0.00016 -0.00014 0.00318 0.00376 -3.13793 D8 -0.00120 -0.00022 -0.00161 0.00204 0.00113 -0.00007 D9 2.07263 -0.00654 -0.07570 -0.01554 -0.09712 1.97551 D10 0.11212 -0.00283 -0.04158 -0.01062 -0.04849 0.06363 D11 -2.04494 0.00815 0.11262 0.08200 0.20285 -1.84208 D12 -1.06807 -0.00626 -0.07451 -0.01891 -0.10049 -1.16856 D13 -3.02858 -0.00255 -0.04039 -0.01398 -0.05186 -3.08044 D14 1.09755 0.00843 0.11381 0.07863 0.19948 1.29703 D15 -0.00073 -0.00011 -0.00097 0.00021 -0.00046 -0.00119 D16 -3.14124 -0.00005 0.00047 0.00135 0.00212 -3.13912 D17 -3.14145 0.00016 0.00018 -0.00310 -0.00359 3.13815 D18 0.00123 0.00022 0.00162 -0.00196 -0.00101 0.00021 D19 -2.07329 0.00645 0.07472 0.01465 0.09511 -1.97818 D20 -0.11259 0.00284 0.04198 0.01077 0.04895 -0.06364 D21 2.04500 -0.00810 -0.11250 -0.08148 -0.20205 1.84296 D22 1.06743 0.00618 0.07356 0.01796 0.09842 1.16585 D23 3.02813 0.00257 0.04082 0.01408 0.05226 3.08039 D24 -1.09746 -0.00837 -0.11366 -0.07817 -0.19873 -1.29620 D25 0.00077 0.00011 0.00102 -0.00020 0.00053 0.00129 D26 -3.14063 0.00008 0.00129 0.00098 0.00216 -3.13847 D27 3.14128 0.00006 -0.00041 -0.00134 -0.00204 3.13924 D28 -0.00011 0.00002 -0.00015 -0.00016 -0.00040 -0.00051 D29 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 D30 -3.14139 -0.00003 0.00027 0.00118 0.00164 -3.13975 D31 3.14138 0.00003 -0.00029 -0.00120 -0.00168 3.13970 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -0.00077 -0.00011 -0.00102 0.00021 -0.00052 -0.00129 D34 -3.14126 -0.00006 0.00045 0.00135 0.00210 -3.13916 D35 3.14061 -0.00008 -0.00131 -0.00097 -0.00219 3.13842 D36 0.00012 -0.00002 0.00016 0.00017 0.00043 0.00055 D37 -0.12209 0.00226 0.04621 0.01201 0.05409 -0.06801 D38 1.87438 0.00122 0.03926 -0.02080 0.00919 1.88357 D39 -1.93813 -0.00141 0.01682 0.00819 0.01805 -1.92008 D40 -2.24419 0.00209 0.02671 0.00475 0.03265 -2.21155 D41 -0.24771 0.00105 0.01975 -0.02807 -0.01226 -0.25997 D42 2.22296 -0.00157 -0.00268 0.00092 -0.00339 2.21957 D43 2.10428 -0.00034 -0.03443 -0.03930 -0.06009 2.04419 D44 -2.18243 -0.00139 -0.04138 -0.07211 -0.10499 -2.28742 D45 0.28825 -0.00401 -0.06382 -0.04312 -0.09613 0.19212 D46 0.12226 -0.00228 -0.04650 -0.01206 -0.05429 0.06797 D47 -1.87311 -0.00131 -0.04129 0.02015 -0.01167 -1.88479 D48 1.93787 0.00143 -0.01585 -0.00821 -0.01705 1.92081 D49 2.24459 -0.00211 -0.02678 -0.00453 -0.03253 2.21207 D50 0.24921 -0.00114 -0.02157 0.02768 0.01009 0.25931 D51 -2.22299 0.00160 0.00387 -0.00068 0.00471 -2.21828 D52 -2.10510 0.00037 0.03511 0.03968 0.06113 -2.04397 D53 2.18271 0.00135 0.04032 0.07189 0.10375 2.28645 D54 -0.28950 0.00409 0.06576 0.04353 0.09836 -0.19113 Item Value Threshold Converged? Maximum Force 0.018600 0.000450 NO RMS Force 0.005290 0.000300 NO Maximum Displacement 0.361502 0.001800 NO RMS Displacement 0.070102 0.001200 NO Predicted change in Energy=-1.533700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521283 -0.764993 -0.041508 2 6 0 0.520951 0.666082 -0.041612 3 6 0 1.754444 1.334639 -0.023525 4 6 0 2.974374 0.644844 -0.004135 5 6 0 2.974682 -0.742626 -0.004147 6 6 0 1.755083 -1.432971 -0.023491 7 6 0 -0.656902 -1.607146 -0.055622 8 6 0 -0.657402 1.508526 -0.056053 9 1 0 1.768062 2.423695 -0.021052 10 1 0 3.911801 1.199179 0.012511 11 1 0 3.912367 -1.296538 0.012489 12 1 0 1.769108 -2.522017 -0.020959 13 1 0 -0.848740 -2.211218 -0.930424 14 1 0 -0.847000 2.114211 -0.930537 15 16 0 -2.479532 -0.044168 -0.226290 16 1 0 -0.912594 -2.098798 0.868386 17 1 0 -0.911869 2.000594 0.868303 18 8 0 -3.111334 -0.042063 -1.498973 19 8 0 -3.177563 -0.042398 1.012468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431076 0.000000 3 C 2.435049 1.403139 0.000000 4 C 2.829610 2.453801 1.401578 0.000000 5 C 2.453786 2.829605 2.409229 1.387471 0.000000 6 C 1.403132 2.435043 2.767610 2.409225 1.401561 7 C 1.448289 2.560293 3.803908 4.273204 3.733423 8 C 2.560938 1.448598 2.418326 3.733422 4.273456 9 H 3.423830 2.155205 1.089144 2.149368 3.388481 10 H 3.918738 3.432927 2.161906 1.089190 2.156172 11 H 3.432914 3.918738 3.403089 2.156171 1.089195 12 H 2.155138 3.423785 3.856684 3.388504 2.149401 13 H 2.181445 3.308307 4.491340 4.861204 4.199204 14 H 3.309439 2.181411 2.863200 4.197637 4.860553 15 S 3.091703 3.088926 4.457441 5.501744 5.503240 16 H 2.159385 3.244644 4.438140 4.837084 4.208495 17 H 3.245020 2.159130 2.889305 4.207385 4.836498 18 O 3.980294 3.977294 5.267642 6.304144 6.305941 19 O 3.913371 3.910503 5.224386 6.273126 6.274867 6 7 8 9 10 6 C 0.000000 7 C 2.418479 0.000000 8 C 3.804412 3.115672 0.000000 9 H 3.856688 4.704181 2.592612 0.000000 10 H 3.403079 5.362196 4.580176 2.469044 0.000000 11 H 2.161893 4.580320 5.362450 4.294100 2.495717 12 H 1.089139 2.593013 4.704728 4.945712 4.294131 13 H 2.864976 1.080270 3.825916 5.399725 5.931500 14 H 4.491778 3.827546 1.080520 2.785946 4.936883 15 S 4.461151 2.407074 2.400000 4.916760 6.515526 16 H 2.890548 1.077447 3.732627 5.331975 5.906265 17 H 4.438164 3.732885 1.077645 2.855171 4.964115 18 O 5.271972 3.249151 3.241625 5.663279 7.290384 19 O 5.228566 3.153250 3.146158 5.622187 7.266396 11 12 13 14 15 11 H 0.000000 12 H 2.469104 0.000000 13 H 4.939014 2.788701 0.000000 14 H 5.930774 5.400552 4.325429 0.000000 15 S 6.517808 4.922686 2.802033 2.796377 0.000000 16 H 4.965524 2.856847 1.803451 4.581471 2.806264 17 H 5.905654 5.332208 4.580258 1.803591 2.799421 18 O 7.293188 5.670398 3.185563 3.178026 1.420880 19 O 7.269108 5.629036 3.728542 3.722600 1.421890 16 17 18 19 16 H 0.000000 17 H 4.099393 0.000000 18 O 3.830014 3.822838 0.000000 19 O 3.062618 3.054172 2.512314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831284 0.716828 -0.027509 2 6 0 0.828913 -0.714246 -0.027715 3 6 0 2.061125 -1.384562 0.005906 4 6 0 3.281771 -0.696510 0.037938 5 6 0 3.284052 0.690959 0.038251 6 6 0 2.065699 1.383044 0.006474 7 6 0 -0.345255 1.560661 -0.062739 8 6 0 -0.350204 -1.555007 -0.062977 9 1 0 2.073286 -2.473636 0.003781 10 1 0 4.218281 -1.252182 0.060582 11 1 0 4.222394 1.243532 0.061146 12 1 0 2.081367 2.472069 0.004759 13 1 0 -0.572824 2.164878 0.803354 14 1 0 -0.577241 -2.160549 0.802642 15 16 0 -2.175668 0.000266 0.030866 16 1 0 -0.561194 2.052815 -0.996574 17 1 0 -0.566304 -2.046574 -0.997311 18 8 0 -2.860392 -0.001124 1.275877 19 8 0 -2.821031 -0.000325 -1.236129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3465808 0.5684516 0.5071645 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 329.2714677048 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000064 -0.001848 0.000027 Ang= -0.21 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) = 0.451860008812E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 1.0013 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 0.003000994 0.010553513 -0.000825990 2 6 0.002998189 -0.010446477 -0.000836988 3 6 0.005964471 -0.000142913 -0.000547066 4 6 -0.002947601 0.006114006 0.000006881 5 6 -0.002931363 -0.006111437 0.000008100 6 6 0.005942627 0.000121822 -0.000542984 7 6 -0.055315489 0.038210981 -0.006401956 8 6 -0.055560324 -0.038231727 -0.006410286 9 1 -0.000009330 0.000723115 -0.000056719 10 1 -0.000482324 0.000105564 0.000002823 11 1 -0.000483174 -0.000105499 0.000002039 12 1 -0.000007662 -0.000726464 -0.000058184 13 1 0.000276787 0.001424949 -0.000561010 14 1 0.000311468 -0.001426431 -0.000512932 15 16 0.102593234 -0.000062356 0.014030805 16 1 -0.003205341 0.000983310 0.002022067 17 1 -0.003154664 -0.000916853 0.002001780 18 8 0.002975096 -0.000032443 -0.002753580 19 8 0.000034406 -0.000034661 0.001433200 ------------------------------------------------------------------- Cartesian Forces: Max 0.102593234 RMS 0.018886183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066501028 RMS 0.009328661 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.64D-02 DEPred=-1.53D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 8.4853D-01 2.0720D+00 Trust test= 1.07D+00 RLast= 6.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.01155 0.01389 0.01661 0.02081 Eigenvalues --- 0.02098 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03178 0.04315 0.05498 0.05565 0.05993 Eigenvalues --- 0.06300 0.06928 0.07928 0.08096 0.10407 Eigenvalues --- 0.10662 0.12185 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.18425 0.22000 0.22801 0.24253 Eigenvalues --- 0.24701 0.32366 0.32470 0.32601 0.32601 Eigenvalues --- 0.32618 0.34031 0.34873 0.34877 0.34984 Eigenvalues --- 0.35012 0.40778 0.41612 0.44608 0.46017 Eigenvalues --- 0.46114 0.47168 0.96122 0.975411000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.35978110D-03 EMin= 4.46115004D-03 Quartic linear search produced a step of 0.09168. Iteration 1 RMS(Cart)= 0.02864945 RMS(Int)= 0.00078966 Iteration 2 RMS(Cart)= 0.00060103 RMS(Int)= 0.00055830 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00055830 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70434 -0.00980 -0.00112 -0.00797 -0.00902 2.69532 R2 2.65154 0.00278 0.00156 0.00670 0.00826 2.65980 R3 2.73687 0.00421 -0.00283 0.02262 0.01983 2.75670 R4 2.65155 0.00278 0.00157 0.00669 0.00827 2.65981 R5 2.73745 0.00417 -0.00280 0.02241 0.01965 2.75711 R6 2.64860 -0.00328 0.00011 -0.00905 -0.00894 2.63966 R7 2.05818 0.00072 0.00022 0.00209 0.00231 2.06050 R8 2.62194 0.00561 -0.00081 0.01151 0.01070 2.63264 R9 2.05827 -0.00036 0.00006 -0.00121 -0.00115 2.05712 R10 2.64857 -0.00327 0.00010 -0.00902 -0.00892 2.63965 R11 2.05828 -0.00036 0.00006 -0.00121 -0.00115 2.05713 R12 2.05817 0.00073 0.00022 0.00210 0.00232 2.06050 R13 2.04141 -0.00039 -0.00298 -0.00092 -0.00390 2.03751 R14 4.54871 -0.06645 0.00000 0.00000 0.00000 4.54871 R15 2.03608 0.00205 -0.00304 0.00706 0.00402 2.04010 R16 2.04189 -0.00044 -0.00297 -0.00107 -0.00404 2.03785 R17 4.53534 -0.06650 0.00000 0.00000 0.00000 4.53534 R18 2.03645 0.00204 -0.00302 0.00705 0.00402 2.04048 R19 2.68507 0.00114 -0.00264 0.00168 -0.00096 2.68411 R20 2.68698 0.00123 -0.00251 0.00174 -0.00077 2.68621 A1 2.06720 0.00197 -0.00164 0.00215 0.00051 2.06771 A2 2.19111 -0.00710 0.00962 -0.00215 0.00747 2.19858 A3 2.02487 0.00513 -0.00798 0.00001 -0.00799 2.01689 A4 2.06720 0.00195 -0.00164 0.00211 0.00046 2.06766 A5 2.19167 -0.00712 0.00965 -0.00234 0.00732 2.19899 A6 2.02431 0.00517 -0.00801 0.00024 -0.00779 2.01652 A7 2.13039 -0.00188 0.00306 -0.00337 -0.00031 2.13008 A8 2.07997 0.00092 -0.00149 0.00157 0.00008 2.08005 A9 2.07282 0.00096 -0.00157 0.00180 0.00023 2.07305 A10 2.08558 -0.00008 -0.00142 0.00126 -0.00016 2.08542 A11 2.09307 -0.00031 0.00061 -0.00294 -0.00233 2.09074 A12 2.10453 0.00039 0.00081 0.00168 0.00249 2.10702 A13 2.08560 -0.00008 -0.00142 0.00124 -0.00018 2.08541 A14 2.10452 0.00039 0.00081 0.00169 0.00250 2.10702 A15 2.09307 -0.00030 0.00061 -0.00293 -0.00232 2.09075 A16 2.13040 -0.00189 0.00306 -0.00339 -0.00033 2.13006 A17 2.07988 0.00092 -0.00149 0.00159 0.00010 2.07997 A18 2.07290 0.00096 -0.00157 0.00180 0.00023 2.07314 A19 2.06862 -0.00095 0.00641 -0.00902 -0.00355 2.06507 A20 1.81224 -0.00006 -0.01494 -0.00082 -0.01606 1.79617 A21 2.03760 0.00179 0.00326 0.01775 0.01773 2.05533 A22 1.74286 0.00007 0.00155 -0.00842 -0.00654 1.73631 A23 1.97923 0.00066 0.01050 0.01142 0.02084 2.00007 A24 1.74915 -0.00239 -0.01136 -0.02232 -0.03375 1.71540 A25 2.06780 -0.00097 0.00637 -0.00930 -0.00382 2.06398 A26 1.81527 -0.00003 -0.01500 -0.00069 -0.01600 1.79927 A27 2.03653 0.00178 0.00319 0.01773 0.01768 2.05421 A28 1.74368 0.00008 0.00177 -0.00822 -0.00614 1.73754 A29 1.97883 0.00065 0.01047 0.01111 0.02056 1.99940 A30 1.74871 -0.00235 -0.01124 -0.02150 -0.03284 1.71587 A31 1.41028 0.01433 0.01143 0.00237 0.01364 1.42392 A32 1.98358 -0.00543 -0.00827 -0.01598 -0.02408 1.95950 A33 1.88679 -0.00240 0.00027 0.00414 0.00441 1.89120 A34 1.98250 -0.00542 -0.00845 -0.01551 -0.02381 1.95869 A35 1.88611 -0.00238 0.00017 0.00468 0.00485 1.89096 A36 2.16766 0.00445 0.00624 0.01518 0.02135 2.18900 D1 -0.00014 0.00000 -0.00001 0.00005 0.00004 -0.00009 D2 -3.13923 -0.00024 0.00030 -0.00804 -0.00766 3.13629 D3 3.13892 0.00025 -0.00032 0.00818 0.00778 -3.13649 D4 -0.00017 0.00001 -0.00001 0.00009 0.00007 -0.00010 D5 0.00137 0.00010 0.00005 0.00430 0.00432 0.00569 D6 3.13922 0.00009 -0.00019 0.00377 0.00355 -3.14041 D7 -3.13793 -0.00010 0.00034 -0.00306 -0.00264 -3.14057 D8 -0.00007 -0.00012 0.00010 -0.00359 -0.00341 -0.00349 D9 1.97551 -0.00091 -0.00890 0.01223 0.00295 1.97847 D10 0.06363 -0.00052 -0.00445 0.02718 0.02298 0.08661 D11 -1.84208 0.00160 0.01860 0.04677 0.06602 -1.77607 D12 -1.16856 -0.00067 -0.00921 0.02019 0.01050 -1.15806 D13 -3.08044 -0.00028 -0.00475 0.03514 0.03053 -3.04991 D14 1.29703 0.00184 0.01829 0.05472 0.07357 1.37059 D15 -0.00119 -0.00011 -0.00004 -0.00437 -0.00438 -0.00556 D16 -3.13912 -0.00009 0.00019 -0.00375 -0.00352 3.14054 D17 3.13815 0.00010 -0.00033 0.00295 0.00255 3.14070 D18 0.00021 0.00011 -0.00009 0.00357 0.00341 0.00362 D19 -1.97818 0.00088 0.00872 -0.01258 -0.00350 -1.98168 D20 -0.06364 0.00051 0.00449 -0.02740 -0.02316 -0.08680 D21 1.84296 -0.00154 -0.01852 -0.04589 -0.06505 1.77791 D22 1.16585 0.00064 0.00902 -0.02050 -0.01102 1.15484 D23 3.08039 0.00028 0.00479 -0.03532 -0.03068 3.04972 D24 -1.29620 -0.00178 -0.01822 -0.05380 -0.07256 -1.36876 D25 0.00129 0.00011 0.00005 0.00438 0.00439 0.00568 D26 -3.13847 0.00005 0.00020 0.00199 0.00218 -3.13629 D27 3.13924 0.00009 -0.00019 0.00376 0.00354 -3.14040 D28 -0.00051 0.00003 -0.00004 0.00137 0.00132 0.00081 D29 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D30 -3.13975 -0.00006 0.00015 -0.00243 -0.00226 3.14118 D31 3.13970 0.00006 -0.00015 0.00241 0.00224 -3.14125 D32 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D33 -0.00129 -0.00011 -0.00005 -0.00437 -0.00439 -0.00568 D34 -3.13916 -0.00009 0.00019 -0.00384 -0.00362 3.14041 D35 3.13842 -0.00005 -0.00020 -0.00194 -0.00214 3.13628 D36 0.00055 -0.00003 0.00004 -0.00142 -0.00137 -0.00081 D37 -0.06801 -0.00020 0.00496 -0.02931 -0.02468 -0.09269 D38 1.88357 -0.00030 0.00084 -0.04530 -0.04513 1.83844 D39 -1.92008 -0.00208 0.00166 -0.03464 -0.03358 -1.95366 D40 -2.21155 0.00083 0.00299 -0.01574 -0.01260 -2.22415 D41 -0.25997 0.00074 -0.00112 -0.03173 -0.03305 -0.29302 D42 2.21957 -0.00104 -0.00031 -0.02107 -0.02150 2.19807 D43 2.04419 0.00079 -0.00551 -0.01908 -0.02355 2.02064 D44 -2.28742 0.00069 -0.00963 -0.03506 -0.04400 -2.33142 D45 0.19212 -0.00109 -0.00881 -0.02440 -0.03245 0.15967 D46 0.06797 0.00021 -0.00498 0.02937 0.02473 0.09270 D47 -1.88479 0.00033 -0.00107 0.04586 0.04547 -1.83931 D48 1.92081 0.00205 -0.00156 0.03408 0.03312 1.95393 D49 2.21207 -0.00083 -0.00298 0.01556 0.01243 2.22450 D50 0.25931 -0.00071 0.00093 0.03205 0.03318 0.29248 D51 -2.21828 0.00101 0.00043 0.02027 0.02082 -2.19746 D52 -2.04397 -0.00079 0.00560 0.01884 0.02342 -2.02056 D53 2.28645 -0.00067 0.00951 0.03533 0.04416 2.33061 D54 -0.19113 0.00105 0.00902 0.02355 0.03180 -0.15933 Item Value Threshold Converged? Maximum Force 0.007362 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.153670 0.001800 NO RMS Displacement 0.028675 0.001200 NO Predicted change in Energy=-8.231010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521885 -0.762528 -0.025355 2 6 0 0.521569 0.663775 -0.025442 3 6 0 1.758737 1.334972 -0.026999 4 6 0 2.974794 0.647686 -0.021860 5 6 0 2.975083 -0.745448 -0.021856 6 6 0 1.759313 -1.433229 -0.026946 7 6 0 -0.658552 -1.619610 -0.029886 8 6 0 -0.659071 1.520947 -0.030196 9 1 0 1.772003 2.425259 -0.028082 10 1 0 3.910462 1.204031 -0.018267 11 1 0 3.910985 -1.301407 -0.018284 12 1 0 1.772929 -2.523512 -0.028019 13 1 0 -0.847971 -2.224696 -0.901962 14 1 0 -0.845838 2.127857 -0.901797 15 16 0 -2.466334 -0.044237 -0.239960 16 1 0 -0.954688 -2.072568 0.904250 17 1 0 -0.953426 1.974955 0.904226 18 8 0 -3.030016 -0.042426 -1.543691 19 8 0 -3.202645 -0.042990 0.975956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426303 0.000000 3 C 2.435018 1.407513 0.000000 4 C 2.829395 2.453281 1.396847 0.000000 5 C 2.453260 2.829426 2.409910 1.393133 0.000000 6 C 1.407506 2.435044 2.768200 2.409901 1.396841 7 C 1.458781 2.570321 3.817440 4.282744 3.737316 8 C 2.570785 1.458999 2.424953 3.737329 4.282954 9 H 3.424148 2.160190 1.090369 2.146279 3.391286 10 H 3.917889 3.431694 2.155722 1.088580 2.162270 11 H 3.431682 3.917925 3.403342 2.162274 1.088584 12 H 2.160136 3.424137 3.858510 3.391315 2.146329 13 H 2.186980 3.314693 4.497968 4.861963 4.192672 14 H 3.315590 2.186626 2.859677 4.190754 4.861030 15 S 3.080819 3.078126 4.449584 5.489280 5.490745 16 H 2.181888 3.245186 4.454349 4.868088 4.249943 17 H 3.245685 2.181533 2.938127 4.248552 4.867381 18 O 3.929362 3.926519 5.208621 6.232974 6.234696 19 O 3.923325 3.920724 5.245951 6.295507 6.297094 6 7 8 9 10 6 C 0.000000 7 C 2.425040 0.000000 8 C 3.817820 3.140557 0.000000 9 H 3.858509 4.718958 2.593821 0.000000 10 H 3.403330 5.371123 4.580525 2.462621 0.000000 11 H 2.155723 4.580617 5.371335 4.296904 2.505438 12 H 1.090369 2.594059 4.719352 4.948772 4.296943 13 H 2.861818 1.078205 3.850389 5.408328 5.931253 14 H 4.498167 3.852118 1.078383 2.775773 4.925085 15 S 4.453175 2.407074 2.400000 4.909868 6.501603 16 H 2.939674 1.079572 3.724772 5.341772 5.937745 17 H 4.454408 3.725642 1.079774 2.915465 5.010262 18 O 5.212727 3.225361 3.218102 5.607666 7.214624 19 O 5.249724 3.157508 3.150874 5.643355 7.289706 11 12 13 14 15 11 H 0.000000 12 H 2.462706 0.000000 13 H 4.927576 2.778882 0.000000 14 H 5.930245 5.408943 4.352554 0.000000 15 S 6.503831 4.915595 2.794950 2.789629 0.000000 16 H 5.012038 2.917596 1.815746 4.573535 2.776404 17 H 5.937008 5.342125 4.572800 1.815674 2.770413 18 O 7.217298 5.614386 3.152053 3.145281 1.420371 19 O 7.292177 5.649539 3.718992 3.713902 1.421481 16 17 18 19 16 H 0.000000 17 H 4.047522 0.000000 18 O 3.797483 3.791352 0.000000 19 O 3.029462 3.022619 2.525554 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825659 0.714366 -0.050085 2 6 0 0.823423 -0.711935 -0.050396 3 6 0 2.058516 -1.384806 0.003289 4 6 0 3.274625 -0.699167 0.049759 5 6 0 3.276786 0.693965 0.050143 6 6 0 2.062814 1.383391 0.004008 7 6 0 -0.352760 1.573045 -0.095240 8 6 0 -0.357513 -1.567508 -0.095800 9 1 0 2.070258 -2.475111 0.004637 10 1 0 4.208859 -1.256778 0.085582 11 1 0 4.212749 1.248657 0.086297 12 1 0 2.077838 2.473655 0.005949 13 1 0 -0.578071 2.178201 0.768211 14 1 0 -0.581782 -2.174350 0.766961 15 16 0 -2.169924 0.000077 0.037783 16 1 0 -0.608524 2.026602 -1.040940 17 1 0 -0.612704 -2.020918 -1.041955 18 8 0 -2.788229 -0.001248 1.316513 19 8 0 -2.854164 0.000086 -1.208180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3272701 0.5716588 0.5096971 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 329.3201944166 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000039 -0.002495 -0.000021 Ang= -0.29 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) = 0.441475945075E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0013 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 -0.002081233 0.003452603 -0.000012853 2 6 -0.002041695 -0.003443094 -0.000012030 3 6 0.003059452 0.000201211 -0.000876969 4 6 -0.001818000 0.002731030 -0.000084687 5 6 -0.001811990 -0.002732849 -0.000085145 6 6 0.003049800 -0.000213989 -0.000881503 7 6 -0.050429620 0.046167469 -0.005535552 8 6 -0.050662898 -0.046089631 -0.005527842 9 1 -0.000461667 0.000143118 0.000019130 10 1 0.000134452 -0.000379060 0.000100679 11 1 0.000132802 0.000379709 0.000101354 12 1 -0.000459885 -0.000143680 0.000020325 13 1 0.001097393 -0.000047703 -0.000173326 14 1 0.001086984 0.000055001 -0.000168331 15 16 0.102165875 -0.000099370 0.013893951 16 1 -0.000636836 0.001183747 0.000073573 17 1 -0.000612826 -0.001142213 0.000067256 18 8 0.001086083 -0.000012445 -0.002071125 19 8 -0.000796193 -0.000009852 0.001153094 ------------------------------------------------------------------- Cartesian Forces: Max 0.102165875 RMS 0.018799949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065551120 RMS 0.009100038 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-8.23D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.4270D+00 6.6088D-01 Trust test= 1.26D+00 RLast= 2.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.01165 0.01299 0.01664 0.02080 Eigenvalues --- 0.02099 0.02105 0.02117 0.02136 0.02142 Eigenvalues --- 0.03256 0.04216 0.05596 0.05666 0.05865 Eigenvalues --- 0.06280 0.06728 0.07934 0.08464 0.09368 Eigenvalues --- 0.10608 0.12017 0.15992 0.16000 0.16000 Eigenvalues --- 0.16156 0.18430 0.22000 0.22732 0.24254 Eigenvalues --- 0.24700 0.32364 0.32484 0.32595 0.32601 Eigenvalues --- 0.32601 0.34863 0.34873 0.34966 0.34984 Eigenvalues --- 0.39468 0.41613 0.42879 0.43743 0.46115 Eigenvalues --- 0.46385 0.47086 0.95971 0.975411000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.02823037D-03 EMin= 3.16479669D-03 Quartic linear search produced a step of 0.48043. Iteration 1 RMS(Cart)= 0.06729575 RMS(Int)= 0.00217905 Iteration 2 RMS(Cart)= 0.00261681 RMS(Int)= 0.00034242 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00034241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034241 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69532 -0.01000 -0.00433 -0.01446 -0.01896 2.67636 R2 2.65980 0.00091 0.00397 0.00471 0.00861 2.66841 R3 2.75670 -0.00494 0.00953 -0.00787 0.00164 2.75834 R4 2.65981 0.00091 0.00397 0.00471 0.00861 2.66842 R5 2.75711 -0.00490 0.00944 -0.00773 0.00171 2.75881 R6 2.63966 -0.00140 -0.00429 -0.00649 -0.01071 2.62895 R7 2.06050 0.00014 0.00111 0.00079 0.00190 2.06240 R8 2.63264 0.00247 0.00514 0.00671 0.01202 2.64466 R9 2.05712 -0.00008 -0.00055 -0.00049 -0.00105 2.05607 R10 2.63965 -0.00141 -0.00429 -0.00649 -0.01070 2.62895 R11 2.05713 -0.00008 -0.00055 -0.00050 -0.00105 2.05607 R12 2.06050 0.00014 0.00112 0.00079 0.00191 2.06241 R13 2.03751 -0.00003 -0.00187 -0.00148 -0.00335 2.03416 R14 4.54871 -0.06549 0.00000 0.00000 0.00000 4.54871 R15 2.04010 -0.00026 0.00193 -0.00170 0.00023 2.04032 R16 2.03785 -0.00002 -0.00194 -0.00146 -0.00340 2.03444 R17 4.53534 -0.06555 0.00000 0.00000 0.00000 4.53534 R18 2.04048 -0.00025 0.00193 -0.00168 0.00025 2.04073 R19 2.68411 0.00147 -0.00046 0.00129 0.00083 2.68494 R20 2.68621 0.00140 -0.00037 0.00123 0.00086 2.68707 A1 2.06771 0.00200 0.00024 0.00271 0.00309 2.07079 A2 2.19858 -0.00680 0.00359 -0.00010 0.00246 2.20104 A3 2.01689 0.00480 -0.00384 -0.00265 -0.00568 2.01121 A4 2.06766 0.00198 0.00022 0.00264 0.00300 2.07066 A5 2.19899 -0.00680 0.00352 -0.00019 0.00230 2.20129 A6 2.01652 0.00482 -0.00374 -0.00249 -0.00542 2.01110 A7 2.13008 -0.00179 -0.00015 -0.00317 -0.00353 2.12655 A8 2.08005 0.00042 0.00004 -0.00258 -0.00244 2.07761 A9 2.07305 0.00137 0.00011 0.00573 0.00594 2.07899 A10 2.08542 -0.00020 -0.00008 0.00049 0.00046 2.08588 A11 2.09074 0.00050 -0.00112 0.00301 0.00187 2.09261 A12 2.10702 -0.00031 0.00120 -0.00350 -0.00233 2.10469 A13 2.08541 -0.00020 -0.00009 0.00047 0.00043 2.08584 A14 2.10702 -0.00031 0.00120 -0.00349 -0.00231 2.10471 A15 2.09075 0.00051 -0.00111 0.00302 0.00188 2.09263 A16 2.13006 -0.00179 -0.00016 -0.00320 -0.00356 2.12650 A17 2.07997 0.00042 0.00005 -0.00255 -0.00240 2.07757 A18 2.07314 0.00137 0.00011 0.00573 0.00594 2.07908 A19 2.06507 -0.00122 -0.00170 -0.01197 -0.01370 2.05137 A20 1.79617 0.00105 -0.00772 -0.00189 -0.01081 1.78536 A21 2.05533 0.00058 0.00852 0.00817 0.01598 2.07131 A22 1.73631 0.00043 -0.00314 0.00339 0.00042 1.73673 A23 2.00007 0.00051 0.01001 0.01191 0.02139 2.02145 A24 1.71540 -0.00126 -0.01621 -0.01482 -0.03028 1.68513 A25 2.06398 -0.00122 -0.00184 -0.01205 -0.01390 2.05008 A26 1.79927 0.00106 -0.00769 -0.00188 -0.01078 1.78849 A27 2.05421 0.00057 0.00849 0.00817 0.01600 2.07021 A28 1.73754 0.00042 -0.00295 0.00335 0.00058 1.73812 A29 1.99940 0.00050 0.00988 0.01162 0.02099 2.02039 A30 1.71587 -0.00123 -0.01578 -0.01403 -0.02906 1.68681 A31 1.42392 0.01148 0.00655 -0.00706 -0.00185 1.42207 A32 1.95950 -0.00342 -0.01157 -0.01352 -0.02516 1.93434 A33 1.89120 -0.00219 0.00212 0.00591 0.00839 1.89959 A34 1.95869 -0.00342 -0.01144 -0.01330 -0.02482 1.93387 A35 1.89096 -0.00218 0.00233 0.00615 0.00886 1.89982 A36 2.18900 0.00271 0.01026 0.01377 0.02401 2.21301 D1 -0.00009 0.00000 0.00002 -0.00001 0.00001 -0.00008 D2 3.13629 -0.00029 -0.00368 -0.00984 -0.01349 3.12280 D3 -3.13649 0.00030 0.00374 0.00981 0.01351 -3.12298 D4 -0.00010 0.00000 0.00004 -0.00003 0.00001 -0.00009 D5 0.00569 0.00013 0.00207 0.00556 0.00760 0.01329 D6 -3.14041 0.00007 0.00170 0.00134 0.00302 -3.13739 D7 -3.14057 -0.00017 -0.00127 -0.00324 -0.00443 3.13819 D8 -0.00349 -0.00023 -0.00164 -0.00746 -0.00901 -0.01250 D9 1.97847 0.00033 0.00142 0.05923 0.06057 2.03903 D10 0.08661 -0.00035 0.01104 0.06138 0.07247 0.15908 D11 -1.77607 0.00028 0.03172 0.07705 0.10932 -1.66674 D12 -1.15806 0.00062 0.00504 0.06878 0.07364 -1.08442 D13 -3.04991 -0.00005 0.01467 0.07093 0.08554 -2.96437 D14 1.37059 0.00058 0.03534 0.08660 0.12239 1.49299 D15 -0.00556 -0.00013 -0.00210 -0.00554 -0.00762 -0.01318 D16 3.14054 -0.00007 -0.00169 -0.00137 -0.00304 3.13750 D17 3.14070 0.00017 0.00123 0.00327 0.00442 -3.13807 D18 0.00362 0.00023 0.00164 0.00744 0.00899 0.01261 D19 -1.98168 -0.00033 -0.00168 -0.05929 -0.06090 -2.04258 D20 -0.08680 0.00034 -0.01113 -0.06157 -0.07274 -0.15955 D21 1.77791 -0.00025 -0.03125 -0.07626 -0.10806 1.66985 D22 1.15484 -0.00062 -0.00529 -0.06886 -0.07397 1.08086 D23 3.04972 0.00005 -0.01474 -0.07114 -0.08582 2.96389 D24 -1.36876 -0.00055 -0.03486 -0.08583 -0.12114 -1.48990 D25 0.00568 0.00013 0.00211 0.00559 0.00766 0.01335 D26 -3.13629 0.00012 0.00105 0.00719 0.00823 -3.12806 D27 -3.14040 0.00006 0.00170 0.00142 0.00307 -3.13734 D28 0.00081 0.00006 0.00064 0.00302 0.00363 0.00444 D29 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D30 3.14118 0.00000 -0.00108 0.00164 0.00058 -3.14142 D31 -3.14125 0.00000 0.00108 -0.00161 -0.00056 3.14138 D32 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D33 -0.00568 -0.00013 -0.00211 -0.00560 -0.00767 -0.01335 D34 3.14041 -0.00006 -0.00174 -0.00138 -0.00306 3.13735 D35 3.13628 -0.00012 -0.00103 -0.00722 -0.00824 3.12805 D36 -0.00081 -0.00006 -0.00066 -0.00299 -0.00363 -0.00445 D37 -0.09269 -0.00055 -0.01186 -0.06546 -0.07724 -0.16993 D38 1.83844 0.00016 -0.02168 -0.08247 -0.10421 1.73422 D39 -1.95366 -0.00184 -0.01613 -0.06949 -0.08558 -2.03923 D40 -2.22415 0.00025 -0.00605 -0.05315 -0.05901 -2.28316 D41 -0.29302 0.00096 -0.01588 -0.07016 -0.08599 -0.37901 D42 2.19807 -0.00104 -0.01033 -0.05718 -0.06735 2.13072 D43 2.02064 -0.00005 -0.01132 -0.06255 -0.07364 1.94700 D44 -2.33142 0.00065 -0.02114 -0.07956 -0.10062 -2.43203 D45 0.15967 -0.00134 -0.01559 -0.06658 -0.08198 0.07769 D46 0.09270 0.00055 0.01188 0.06548 0.07728 0.16998 D47 -1.83931 -0.00014 0.02185 0.08272 0.10463 -1.73469 D48 1.95393 0.00183 0.01591 0.06924 0.08511 2.03903 D49 2.22450 -0.00025 0.00597 0.05306 0.05885 2.28335 D50 0.29248 -0.00094 0.01594 0.07030 0.08620 0.37868 D51 -2.19746 0.00103 0.01000 0.05682 0.06668 -2.13078 D52 -2.02056 0.00005 0.01125 0.06234 0.07337 -1.94719 D53 2.33061 -0.00064 0.02122 0.07958 0.10072 2.43133 D54 -0.15933 0.00133 0.01528 0.06611 0.08120 -0.07813 Item Value Threshold Converged? Maximum Force 0.003871 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.295782 0.001800 NO RMS Displacement 0.067423 0.001200 NO Predicted change in Energy=-6.719385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520105 -0.757424 0.013550 2 6 0 0.519802 0.658844 0.013526 3 6 0 1.757975 1.335919 -0.035762 4 6 0 2.968344 0.650842 -0.068322 5 6 0 2.968604 -0.748649 -0.068365 6 6 0 1.758466 -1.434134 -0.035814 7 6 0 -0.658671 -1.617913 0.038513 8 6 0 -0.659337 1.519268 0.038350 9 1 0 1.765171 2.427262 -0.039986 10 1 0 3.904514 1.204705 -0.093299 11 1 0 3.904969 -1.302181 -0.093393 12 1 0 1.765933 -2.525480 -0.040095 13 1 0 -0.824661 -2.259253 -0.809916 14 1 0 -0.822423 2.162581 -0.809340 15 16 0 -2.449106 -0.044300 -0.296286 16 1 0 -1.003653 -1.996632 0.988932 17 1 0 -1.001948 1.899837 0.989133 18 8 0 -2.873495 -0.042841 -1.652232 19 8 0 -3.281372 -0.043618 0.856637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416268 0.000000 3 C 2.432455 1.412067 0.000000 4 C 2.825560 2.449923 1.391181 0.000000 5 C 2.449884 2.825664 2.410832 1.399492 0.000000 6 C 1.412059 2.432547 2.770054 2.410807 1.391180 7 C 1.459650 2.563795 3.817174 4.279474 3.731510 8 C 2.564181 1.459902 2.425388 3.731704 4.279812 9 H 3.419836 2.163588 1.091375 2.145716 3.396391 10 H 3.913514 3.430110 2.151315 1.088027 2.166136 11 H 3.430087 3.913618 3.401834 2.166147 1.088027 12 H 2.163559 3.419888 3.861410 3.396412 2.145774 13 H 2.177610 3.316765 4.493839 4.837924 4.149781 14 H 3.317523 2.177131 2.817844 4.147816 4.836961 15 S 3.069326 3.066726 4.435359 5.466622 5.468056 16 H 2.192908 3.213080 4.447750 4.889138 4.295831 17 H 3.213945 2.192623 2.997597 4.294347 4.888565 18 O 3.847334 3.844681 5.095534 6.092376 6.094007 19 O 3.958730 3.956414 5.300427 6.355846 6.357272 6 7 8 9 10 6 C 0.000000 7 C 2.425253 0.000000 8 C 3.817572 3.137181 0.000000 9 H 3.861405 4.716420 2.590141 0.000000 10 H 3.401809 5.367234 4.576573 2.464605 0.000000 11 H 2.151326 4.576450 5.367571 4.300039 2.506886 12 H 1.091379 2.590088 4.716786 4.952742 4.300075 13 H 2.820036 1.076430 3.876094 5.409570 5.905730 14 H 4.493962 3.877861 1.076581 2.712490 4.875876 15 S 4.438823 2.407074 2.400000 4.892284 6.478403 16 H 2.999302 1.079693 3.658375 5.319389 5.959017 17 H 4.448120 3.660066 1.079909 2.999035 5.072301 18 O 5.099369 3.200768 3.193861 5.497087 7.065978 19 O 5.303770 3.166433 3.160265 5.690060 7.355111 11 12 13 14 15 11 H 0.000000 12 H 2.464707 0.000000 13 H 4.878401 2.715636 0.000000 14 H 5.904692 5.410105 4.421835 0.000000 15 S 6.480563 4.897799 2.794397 2.789202 0.000000 16 H 5.074275 3.001530 1.826707 4.534939 2.748220 17 H 5.958407 5.320141 4.534979 1.826409 2.743399 18 O 7.068485 5.503341 3.133639 3.127499 1.420809 19 O 7.357312 5.695529 3.704303 3.699896 1.421935 16 17 18 19 16 H 0.000000 17 H 3.896469 0.000000 18 O 3.780125 3.775380 0.000000 19 O 3.003293 2.998391 2.541808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818802 0.709274 -0.107508 2 6 0 0.816697 -0.706992 -0.108016 3 6 0 2.050360 -1.385675 -0.001254 4 6 0 3.258762 -0.702166 0.087997 5 6 0 3.260798 0.697324 0.088563 6 6 0 2.054370 1.384375 -0.000168 7 6 0 -0.356431 1.571287 -0.187133 8 6 0 -0.361091 -1.565891 -0.188146 9 1 0 2.055964 -2.477028 0.002903 10 1 0 4.192042 -1.257241 0.156427 11 1 0 4.195678 1.249642 0.157457 12 1 0 2.063015 2.475709 0.004854 13 1 0 -0.561014 2.212581 0.652860 14 1 0 -0.564371 -2.209252 0.650776 15 16 0 -2.162537 -0.000123 0.063184 16 1 0 -0.656208 1.950739 -1.152475 17 1 0 -0.659448 -1.945728 -1.154019 18 8 0 -2.649734 -0.001450 1.397850 19 8 0 -2.940100 0.000618 -1.127317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3128834 0.5763403 0.5145450 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 329.7083528715 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000052 -0.005242 -0.000019 Ang= -0.60 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) = 0.429464938744E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0013 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 -0.004183390 -0.003594554 0.001238255 2 6 -0.004165574 0.003564253 0.001248241 3 6 0.002573444 0.000976245 -0.001636682 4 6 -0.000730135 0.000744602 -0.000048926 5 6 -0.000733393 -0.000747758 -0.000049282 6 6 0.002593237 -0.000975422 -0.001645729 7 6 -0.048003106 0.048440965 -0.007840867 8 6 -0.048150414 -0.048296796 -0.007836832 9 1 -0.000400090 -0.000391772 0.000074457 10 1 0.000559537 -0.000495869 0.000101271 11 1 0.000558853 0.000496821 0.000101831 12 1 -0.000399723 0.000393500 0.000075238 13 1 0.000983131 -0.002296441 0.000297983 14 1 0.000945993 0.002294282 0.000274428 15 16 0.099744431 -0.000135142 0.017778111 16 1 0.000278267 0.001037389 -0.000794750 17 1 0.000282758 -0.001040358 -0.000797012 18 8 -0.000742581 0.000009427 -0.000341581 19 8 -0.001011246 0.000016628 -0.000198154 ------------------------------------------------------------------- Cartesian Forces: Max 0.099744431 RMS 0.018635867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062887343 RMS 0.008738280 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.20D-03 DEPred=-6.72D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4329D+00 Trust test= 1.79D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00001 0.01176 0.01229 0.01666 0.02081 Eigenvalues --- 0.02099 0.02104 0.02116 0.02136 0.02142 Eigenvalues --- 0.03291 0.05238 0.05554 0.05779 0.06229 Eigenvalues --- 0.06297 0.07066 0.07948 0.08468 0.10500 Eigenvalues --- 0.11866 0.15697 0.15989 0.15999 0.16000 Eigenvalues --- 0.17783 0.19175 0.21999 0.24113 0.24192 Eigenvalues --- 0.24674 0.32410 0.32444 0.32601 0.32601 Eigenvalues --- 0.33161 0.34873 0.34908 0.34984 0.35058 Eigenvalues --- 0.40477 0.41616 0.42585 0.46069 0.46115 Eigenvalues --- 0.47004 0.94361 0.97539 424.334291000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvalue 1 is 8.42D-06 Eigenvector: D14 D24 D11 D21 D47 1 0.25851 -0.25586 0.23051 -0.22784 0.21856 D38 D53 D44 D23 D13 1 -0.21769 0.21004 -0.20978 -0.18036 0.17977 Eigenvalue 49 is 4.24D+02 Eigenvector: R1 R5 R3 R6 R10 1 0.54333 -0.23266 -0.23027 0.19062 0.19023 R8 A32 A34 A36 D49 1 -0.17027 0.16182 0.15982 -0.15657 0.13288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.39436374D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.85263 -0.85263 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.18472699 RMS(Int)= 0.56869047 Iteration 2 RMS(Cart)= 0.18509355 RMS(Int)= 0.45936031 Iteration 3 RMS(Cart)= 0.17182693 RMS(Int)= 0.35367571 Iteration 4 RMS(Cart)= 0.16376901 RMS(Int)= 0.25442042 Iteration 5 RMS(Cart)= 0.16334418 RMS(Int)= 0.16604363 Iteration 6 RMS(Cart)= 0.16053158 RMS(Int)= 0.10359190 Iteration 7 RMS(Cart)= 0.10119174 RMS(Int)= 0.09003172 Iteration 8 RMS(Cart)= 0.00817394 RMS(Int)= 0.09004144 Iteration 9 RMS(Cart)= 0.00535524 RMS(Int)= 0.09010673 Iteration 10 RMS(Cart)= 0.00489270 RMS(Int)= 0.09016317 Iteration 11 RMS(Cart)= 0.00466239 RMS(Int)= 0.09022762 Iteration 12 RMS(Cart)= 0.00450717 RMS(Int)= 0.09030271 Iteration 13 RMS(Cart)= 0.00437553 RMS(Int)= 0.09038810 Iteration 14 RMS(Cart)= 0.00425186 RMS(Int)= 0.09048288 Iteration 15 RMS(Cart)= 0.00413135 RMS(Int)= 0.09058606 Iteration 16 RMS(Cart)= 0.00401260 RMS(Int)= 0.09069668 Iteration 17 RMS(Cart)= 0.00389526 RMS(Int)= 0.09081381 Iteration 18 RMS(Cart)= 0.00377931 RMS(Int)= 0.09093659 Iteration 19 RMS(Cart)= 0.00366484 RMS(Int)= 0.09106420 Iteration 20 RMS(Cart)= 0.00355194 RMS(Int)= 0.09119586 Iteration 21 RMS(Cart)= 0.00334783 RMS(Int)= 0.09132869 Iteration 22 RMS(Cart)= 0.00177304 RMS(Int)= 0.09142572 Iteration 23 RMS(Cart)= 0.00110159 RMS(Int)= 0.09148948 Iteration 24 RMS(Cart)= 0.00070730 RMS(Int)= 0.09153128 Iteration 25 RMS(Cart)= 0.00045677 RMS(Int)= 0.09155861 Iteration 26 RMS(Cart)= 0.00029569 RMS(Int)= 0.09157644 Iteration 27 RMS(Cart)= 0.00019156 RMS(Int)= 0.09158804 Iteration 28 RMS(Cart)= 0.00012414 RMS(Int)= 0.09159558 Iteration 29 RMS(Cart)= 0.00008046 RMS(Int)= 0.09160048 Iteration 30 RMS(Cart)= 0.00005215 RMS(Int)= 0.09160365 Iteration 31 RMS(Cart)= 0.00003380 RMS(Int)= 0.09160571 Iteration 32 RMS(Cart)= 0.00002191 RMS(Int)= 0.09160705 Iteration 33 RMS(Cart)= 0.00001420 RMS(Int)= 0.09160792 Iteration 34 RMS(Cart)= 0.00000920 RMS(Int)= 0.09160848 Iteration 35 RMS(Cart)= 0.00000596 RMS(Int)= 0.09160884 Iteration 36 RMS(Cart)= 0.00000387 RMS(Int)= 0.09160908 Iteration 37 RMS(Cart)= 0.00000251 RMS(Int)= 0.09160923 Iteration 38 RMS(Cart)= 0.00000162 RMS(Int)= 0.09160933 Iteration 39 RMS(Cart)= 0.00000105 RMS(Int)= 0.09160940 Iteration 40 RMS(Cart)= 0.00000068 RMS(Int)= 0.09160944 Iteration 1 RMS(Cart)= 0.00175621 RMS(Int)= 0.00034712 Iteration 2 RMS(Cart)= 0.00008948 RMS(Int)= 0.00035538 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00035656 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00035673 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00035678 Iteration 1 RMS(Cart)= 0.18241940 RMS(Int)= 0.50217498 Iteration 2 RMS(Cart)= 0.18031668 RMS(Int)= 0.39323924 Iteration 3 RMS(Cart)= 0.16729165 RMS(Int)= 0.28836912 Iteration 4 RMS(Cart)= 0.16254747 RMS(Int)= 0.19028402 Iteration 5 RMS(Cart)= 0.16626996 RMS(Int)= 0.10705957 Iteration 6 RMS(Cart)= 0.14764879 RMS(Int)= 0.07098480 Iteration 7 RMS(Cart)= 0.01066598 RMS(Int)= 0.07036356 Iteration 8 RMS(Cart)= 0.00379079 RMS(Int)= 0.07037007 Iteration 9 RMS(Cart)= 0.00308531 RMS(Int)= 0.07038796 Iteration 10 RMS(Cart)= 0.00249720 RMS(Int)= 0.07040919 Iteration 11 RMS(Cart)= 0.00202233 RMS(Int)= 0.07043061 Iteration 12 RMS(Cart)= 0.00163792 RMS(Int)= 0.07045072 Iteration 13 RMS(Cart)= 0.00132662 RMS(Int)= 0.07046881 Iteration 14 RMS(Cart)= 0.00107449 RMS(Int)= 0.07048464 Iteration 15 RMS(Cart)= 0.00072455 RMS(Int)= 0.07049655 Iteration 16 RMS(Cart)= 0.00042369 RMS(Int)= 0.07050416 Iteration 17 RMS(Cart)= 0.00015618 RMS(Int)= 0.07050760 Iteration 18 RMS(Cart)= 0.00006706 RMS(Int)= 0.07050905 Iteration 19 RMS(Cart)= 0.00002813 RMS(Int)= 0.07050967 Iteration 20 RMS(Cart)= 0.00001188 RMS(Int)= 0.07050993 Iteration 21 RMS(Cart)= 0.00000501 RMS(Int)= 0.07051004 Iteration 22 RMS(Cart)= 0.00000212 RMS(Int)= 0.07051008 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.07051010 Iteration 1 RMS(Cart)= 0.00140163 RMS(Int)= 0.00029674 Iteration 2 RMS(Cart)= 0.00008172 RMS(Int)= 0.00030474 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00030578 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00030587 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030588 ITry= 2 IFail=0 DXMaxC= 4.87D+00 DCOld= 5.12D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17871811 RMS(Int)= 0.43577158 Iteration 2 RMS(Cart)= 0.17550544 RMS(Int)= 0.32739102 Iteration 3 RMS(Cart)= 0.16386501 RMS(Int)= 0.22333948 Iteration 4 RMS(Cart)= 0.16479381 RMS(Int)= 0.12755362 Iteration 5 RMS(Cart)= 0.16218137 RMS(Int)= 0.05928832 Iteration 6 RMS(Cart)= 0.04223712 RMS(Int)= 0.05395341 Iteration 7 RMS(Cart)= 0.00292252 RMS(Int)= 0.05393610 Iteration 8 RMS(Cart)= 0.00016145 RMS(Int)= 0.05393641 Iteration 9 RMS(Cart)= 0.00003497 RMS(Int)= 0.05393649 Iteration 10 RMS(Cart)= 0.00000589 RMS(Int)= 0.05393651 Iteration 11 RMS(Cart)= 0.00000174 RMS(Int)= 0.05393652 Iteration 12 RMS(Cart)= 0.00000044 RMS(Int)= 0.05393652 Iteration 1 RMS(Cart)= 0.00145134 RMS(Int)= 0.00031042 Iteration 2 RMS(Cart)= 0.00008790 RMS(Int)= 0.00031910 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00032017 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00032025 ITry= 3 IFail=0 DXMaxC= 4.45D+00 DCOld= 4.87D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17441889 RMS(Int)= 0.36952631 Iteration 2 RMS(Cart)= 0.17050543 RMS(Int)= 0.26183925 Iteration 3 RMS(Cart)= 0.16364572 RMS(Int)= 0.15914930 Iteration 4 RMS(Cart)= 0.16553061 RMS(Int)= 0.06875482 Iteration 5 RMS(Cart)= 0.09581579 RMS(Int)= 0.04047341 Iteration 6 RMS(Cart)= 0.00523146 RMS(Int)= 0.04024298 Iteration 7 RMS(Cart)= 0.00024466 RMS(Int)= 0.04024286 Iteration 8 RMS(Cart)= 0.00000911 RMS(Int)= 0.04024285 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.04024285 Iteration 1 RMS(Cart)= 0.00111754 RMS(Int)= 0.00023522 Iteration 2 RMS(Cart)= 0.00006775 RMS(Int)= 0.00024181 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00024262 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024267 ITry= 4 IFail=0 DXMaxC= 3.93D+00 DCOld= 4.45D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17008448 RMS(Int)= 0.30335561 Iteration 2 RMS(Cart)= 0.16616845 RMS(Int)= 0.19652259 Iteration 3 RMS(Cart)= 0.16438781 RMS(Int)= 0.09605829 Iteration 4 RMS(Cart)= 0.14605698 RMS(Int)= 0.03097777 Iteration 5 RMS(Cart)= 0.01410885 RMS(Int)= 0.02895031 Iteration 6 RMS(Cart)= 0.00026164 RMS(Int)= 0.02894924 Iteration 7 RMS(Cart)= 0.00001308 RMS(Int)= 0.02894924 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.02894924 Iteration 1 RMS(Cart)= 0.00072642 RMS(Int)= 0.00014936 Iteration 2 RMS(Cart)= 0.00004345 RMS(Int)= 0.00015349 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00015399 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015402 ITry= 5 IFail=0 DXMaxC= 3.36D+00 DCOld= 3.93D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16554589 RMS(Int)= 0.23741806 Iteration 2 RMS(Cart)= 0.16435730 RMS(Int)= 0.13211526 Iteration 3 RMS(Cart)= 0.16178220 RMS(Int)= 0.03886236 Iteration 4 RMS(Cart)= 0.05393633 RMS(Int)= 0.01987499 Iteration 5 RMS(Cart)= 0.00184690 RMS(Int)= 0.01980486 Iteration 6 RMS(Cart)= 0.00003889 RMS(Int)= 0.01980485 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.01980485 Iteration 1 RMS(Cart)= 0.00043526 RMS(Int)= 0.00008714 Iteration 2 RMS(Cart)= 0.00002547 RMS(Int)= 0.00008951 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00008979 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008981 ITry= 6 IFail=0 DXMaxC= 2.79D+00 DCOld= 3.36D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67636 -0.00512 -0.00489 -0.28173 -0.15145 2.52491 R2 2.66841 0.00175 0.00222 0.12737 0.06066 2.72906 R3 2.75834 -0.00680 0.00042 0.02091 0.01337 2.77171 R4 2.66842 0.00174 0.00222 0.12735 0.06065 2.72907 R5 2.75881 -0.00677 0.00044 0.02187 0.01395 2.77276 R6 2.62895 0.00021 -0.00276 -0.15751 -0.07637 2.55258 R7 2.06240 -0.00039 0.00049 0.02767 0.01433 2.07673 R8 2.64466 0.00098 0.00310 0.17872 0.10279 2.74745 R9 2.05607 0.00023 -0.00027 -0.01522 -0.00788 2.04819 R10 2.62895 0.00020 -0.00276 -0.15736 -0.07628 2.55267 R11 2.05607 0.00023 -0.00027 -0.01534 -0.00794 2.04813 R12 2.06241 -0.00040 0.00049 0.02779 0.01439 2.07679 R13 2.03416 0.00098 -0.00086 -0.04771 -0.02472 2.00944 R14 4.54871 -0.06282 0.00000 0.00000 0.00000 4.54871 R15 2.04032 -0.00115 0.00006 0.00310 0.00161 2.04193 R16 2.03444 0.00101 -0.00088 -0.04843 -0.02510 2.00935 R17 4.53534 -0.06289 0.00000 0.00000 0.00000 4.53534 R18 2.04073 -0.00116 0.00007 0.00350 0.00181 2.04255 R19 2.68494 0.00055 0.00021 0.01321 0.00682 2.69176 R20 2.68707 0.00043 0.00022 0.01360 0.00702 2.69409 A1 2.07079 0.00114 0.00080 0.04747 0.03234 2.10313 A2 2.20104 -0.00679 0.00063 0.02015 -0.05279 2.14826 A3 2.01121 0.00564 -0.00146 -0.07067 0.01401 2.02522 A4 2.07066 0.00115 0.00077 0.04617 0.03164 2.10229 A5 2.20129 -0.00678 0.00059 0.01768 -0.05396 2.14734 A6 2.01110 0.00562 -0.00140 -0.06690 0.01587 2.02697 A7 2.12655 -0.00131 -0.00091 -0.05576 -0.04119 2.08535 A8 2.07761 0.00024 -0.00063 -0.03513 -0.01229 2.06532 A9 2.07899 0.00107 0.00153 0.09036 0.05266 2.13165 A10 2.08588 0.00016 0.00012 0.00810 0.00709 2.09297 A11 2.09261 0.00065 0.00048 0.02846 0.01325 2.10586 A12 2.10469 -0.00081 -0.00060 -0.03657 -0.02034 2.08435 A13 2.08584 0.00016 0.00011 0.00766 0.00687 2.09272 A14 2.10471 -0.00081 -0.00060 -0.03630 -0.02022 2.08450 A15 2.09263 0.00065 0.00049 0.02865 0.01334 2.10597 A16 2.12650 -0.00131 -0.00092 -0.05626 -0.04145 2.08505 A17 2.07757 0.00024 -0.00062 -0.03462 -0.01203 2.06554 A18 2.07908 0.00107 0.00153 0.09035 0.05265 2.13173 A19 2.05137 -0.00094 -0.00353 -0.20444 -0.09705 1.95432 A20 1.78536 0.00109 -0.00279 -0.17202 -0.15874 1.62662 A21 2.07131 0.00029 0.00412 0.23364 0.07815 2.14946 A22 1.73673 0.00101 0.00011 0.01181 0.02214 1.75887 A23 2.02145 -0.00008 0.00551 0.31086 0.14497 2.16642 A24 1.68513 -0.00077 -0.00781 -0.44331 -0.19519 1.48994 A25 2.05008 -0.00093 -0.00358 -0.20702 -0.09764 1.95243 A26 1.78849 0.00110 -0.00278 -0.17159 -0.15897 1.62952 A27 2.07021 0.00028 0.00413 0.23429 0.08100 2.15121 A28 1.73812 0.00098 0.00015 0.01408 0.02314 1.76126 A29 2.02039 -0.00009 0.00541 0.30532 0.14309 2.16348 A30 1.68681 -0.00076 -0.00749 -0.42524 -0.18576 1.50106 A31 1.42207 0.01124 -0.00048 -0.05003 -0.10766 1.31440 A32 1.93434 -0.00159 -0.00649 -0.36651 -0.20471 1.72963 A33 1.89959 -0.00280 0.00216 0.12513 0.09362 1.99321 A34 1.93387 -0.00160 -0.00640 -0.36143 -0.20246 1.73140 A35 1.89982 -0.00281 0.00228 0.13191 0.09694 1.99676 A36 2.21301 0.00125 0.00619 0.35253 0.17962 2.39263 D1 -0.00008 0.00000 0.00000 0.00017 0.00004 -0.00004 D2 3.12280 -0.00046 -0.00348 -0.20843 -0.10919 3.01361 D3 -3.12298 0.00046 0.00348 0.20868 0.10924 -3.01374 D4 -0.00009 0.00000 0.00000 0.00008 0.00001 -0.00009 D5 0.01329 0.00022 0.00196 0.11511 0.06161 0.07490 D6 -3.13739 0.00012 0.00078 0.04655 0.02696 -3.11043 D7 3.13819 -0.00032 -0.00114 -0.07031 -0.04091 3.09728 D8 -0.01250 -0.00042 -0.00232 -0.13887 -0.07556 -0.08806 D9 2.03903 0.00118 0.01561 0.88950 0.45290 2.49194 D10 0.15908 -0.00033 0.01868 1.06231 0.53565 0.69474 D11 -1.66674 -0.00020 0.02818 1.61433 0.85084 -0.81590 D12 -1.08442 0.00166 0.01898 1.09071 0.55738 -0.52704 D13 -2.96437 0.00015 0.02205 1.26352 0.64013 -2.32424 D14 1.49299 0.00028 0.03155 1.81554 0.95532 2.44831 D15 -0.01318 -0.00022 -0.00196 -0.11531 -0.06165 -0.07483 D16 3.13750 -0.00012 -0.00079 -0.04691 -0.02716 3.11034 D17 -3.13807 0.00032 0.00114 0.07020 0.04108 -3.09699 D18 0.01261 0.00041 0.00232 0.13860 0.07557 0.08818 D19 -2.04258 -0.00115 -0.01570 -0.89434 -0.45540 -2.49797 D20 -0.15955 0.00032 -0.01875 -1.06631 -0.53767 -0.69722 D21 1.66985 0.00020 -0.02786 -1.59549 -0.84121 0.82864 D22 1.08086 -0.00163 -0.01907 -1.09569 -0.56007 0.52079 D23 2.96389 -0.00016 -0.02213 -1.26766 -0.64235 2.32154 D24 -1.48990 -0.00028 -0.03123 -1.79684 -0.94588 -2.43578 D25 0.01335 0.00021 0.00198 0.11585 0.06108 0.07443 D26 -3.12806 0.00017 0.00212 0.12363 0.06451 -3.06354 D27 -3.13734 0.00011 0.00079 0.04677 0.02487 -3.11247 D28 0.00444 0.00007 0.00094 0.05455 0.02830 0.03274 D29 -0.00003 0.00000 0.00000 0.00014 0.00005 0.00002 D30 -3.14142 -0.00004 0.00015 0.00796 0.00348 -3.13795 D31 3.14138 0.00004 -0.00015 -0.00769 -0.00333 3.13804 D32 -0.00002 0.00000 0.00000 0.00013 0.00009 0.00007 D33 -0.01335 -0.00021 -0.00198 -0.11595 -0.06110 -0.07445 D34 3.13735 -0.00011 -0.00079 -0.04670 -0.02474 3.11261 D35 3.12805 -0.00017 -0.00212 -0.12373 -0.06457 3.06347 D36 -0.00445 -0.00007 -0.00094 -0.05448 -0.02821 -0.03265 D37 -0.16993 -0.00133 -0.01991 -1.13032 -0.57598 -0.74591 D38 1.73422 0.00094 -0.02687 -1.52487 -0.78357 0.95065 D39 -2.03923 -0.00200 -0.02206 -1.24784 -0.63557 -2.67480 D40 -2.28316 -0.00104 -0.01521 -0.85863 -0.43650 -2.71966 D41 -0.37901 0.00123 -0.02217 -1.25318 -0.64409 -1.02310 D42 2.13072 -0.00171 -0.01736 -0.97615 -0.49609 1.63464 D43 1.94700 -0.00098 -0.01898 -1.07310 -0.54570 1.40130 D44 -2.43203 0.00129 -0.02594 -1.46764 -0.75329 3.09786 D45 0.07769 -0.00165 -0.02113 -1.19061 -0.60528 -0.52759 D46 0.16998 0.00133 0.01992 1.13099 0.57612 0.74610 D47 -1.73469 -0.00095 0.02697 1.53100 0.78651 -0.94818 D48 2.03903 0.00201 0.02194 1.24097 0.63165 2.67068 D49 2.28335 0.00105 0.01517 0.85653 0.43558 2.71893 D50 0.37868 -0.00123 0.02222 1.25655 0.64597 1.02465 D51 -2.13078 0.00173 0.01719 0.96652 0.49111 -1.63968 D52 -1.94719 0.00098 0.01892 1.06950 0.54425 -1.40294 D53 2.43133 -0.00129 0.02597 1.46951 0.75464 -3.09722 D54 -0.07813 0.00166 0.02093 1.17948 0.59978 0.52164 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 2.787696 0.001800 NO RMS Displacement 0.524090 0.001200 NO Predicted change in Energy=-1.131000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515029 -0.716755 0.305438 2 6 0 0.514752 0.619370 0.305409 3 6 0 1.686539 1.351543 -0.114637 4 6 0 2.815252 0.677887 -0.425722 5 6 0 2.815353 -0.776001 -0.425624 6 6 0 1.686523 -1.449501 -0.114421 7 6 0 -0.685070 -1.517683 0.569187 8 6 0 -0.686879 1.418979 0.569276 9 1 0 1.638097 2.449330 -0.129487 10 1 0 3.726204 1.210405 -0.673380 11 1 0 3.726296 -1.308548 -0.673119 12 1 0 1.637924 -2.547322 -0.128907 13 1 0 -0.719847 -2.392813 -0.033846 14 1 0 -0.718081 2.296613 -0.030219 15 16 0 -2.109866 -0.044401 -0.693113 16 1 0 -1.357801 -1.321055 1.391588 17 1 0 -1.354538 1.229814 1.397966 18 8 0 -1.398309 -0.045417 -1.927071 19 8 0 -3.472359 -0.047613 -0.273488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336125 0.000000 3 C 2.413867 1.444161 0.000000 4 C 2.787588 2.414597 1.350769 0.000000 5 C 2.414425 2.788231 2.428451 1.453888 0.000000 6 C 1.444159 2.414442 2.801043 2.428315 1.350817 7 C 1.466727 2.464984 3.784785 4.250014 3.713852 8 C 2.464864 1.467282 2.470911 3.715395 4.251281 9 H 3.387408 2.190843 1.098956 2.147431 3.446213 10 H 3.870875 3.408926 2.119516 1.083856 2.199282 11 H 3.408815 3.871486 3.398322 2.199348 1.083825 12 H 2.191009 3.387932 3.899193 3.446182 2.147547 13 H 2.109313 3.273007 4.451676 4.698903 3.907071 14 H 3.273166 2.108475 2.585050 3.906551 4.699197 15 S 2.887774 2.885526 4.086072 4.984976 4.986439 16 H 2.247753 2.907144 4.321979 4.971193 4.584164 17 H 2.911706 2.249570 3.398667 4.584497 4.973606 18 O 3.015900 3.014251 3.840924 4.531149 4.532443 19 O 4.084381 4.083753 5.347625 6.331159 6.331588 6 7 8 9 10 6 C 0.000000 7 C 2.469093 0.000000 8 C 3.785321 2.936662 0.000000 9 H 3.899160 4.649994 2.637311 0.000000 10 H 3.398210 5.333458 4.589445 2.488161 0.000000 11 H 2.119595 4.587723 5.334704 4.333331 2.518953 12 H 1.098992 2.635108 4.650130 4.996652 4.333344 13 H 2.585913 1.063349 3.859352 5.386594 5.758433 14 H 4.452255 3.861247 1.063301 2.363208 4.620084 15 S 4.089225 2.407074 2.400000 4.536915 5.969476 16 H 3.398892 1.080543 2.938387 5.050236 6.043136 17 H 4.325979 2.946829 1.080869 3.574381 5.486784 18 O 3.843610 2.984557 2.980325 4.321439 5.423050 19 O 5.348332 3.261930 3.258840 5.689659 7.318595 11 12 13 14 15 11 H 0.000000 12 H 2.488377 0.000000 13 H 4.620874 2.364740 0.000000 14 H 5.758732 5.387412 4.689428 0.000000 15 S 5.971537 4.541902 2.807459 2.803005 0.000000 16 H 5.487368 3.576312 1.894073 3.939327 2.557621 17 H 6.045456 5.054990 3.946688 1.892842 2.562568 18 O 5.424894 4.325695 3.091096 3.089638 1.424418 19 O 7.319172 5.690733 3.624047 3.624999 1.425651 16 17 18 19 16 H 0.000000 17 H 2.550879 0.000000 18 O 3.555613 3.561460 0.000000 19 O 2.977497 2.985086 2.652550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711868 0.668946 -0.528344 2 6 0 0.710420 -0.667178 -0.529447 3 6 0 1.852406 -1.400762 -0.036168 4 6 0 2.959581 -0.728394 0.346797 5 6 0 2.960960 0.725493 0.347918 6 6 0 1.854855 1.400279 -0.034050 7 6 0 -0.468276 1.471190 -0.867391 8 6 0 -0.472646 -1.465468 -0.870043 9 1 0 1.802155 -2.498515 -0.025351 10 1 0 3.852427 -1.261947 0.651578 11 1 0 3.854739 1.257004 0.653422 12 1 0 1.806392 2.498134 -0.021777 13 1 0 -0.540658 2.345883 -0.267072 14 1 0 -0.542769 -2.343538 -0.274488 15 16 0 -1.971931 -0.001751 0.300287 16 1 0 -1.087385 1.275823 -1.731167 17 1 0 -1.085955 -1.275042 -1.739450 18 8 0 -1.340482 -0.002351 1.577095 19 8 0 -3.304899 0.003049 -0.205335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1939847 0.6691868 0.6092058 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 337.1243061761 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998901 -0.000191 -0.046859 -0.000132 Ang= -5.37 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) = 0.416841447547E-01 A.U. after 20 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.0012 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 -0.045631127 -0.112654844 0.018162834 2 6 -0.045739546 0.112283082 0.018256832 3 6 -0.001997282 0.010788304 0.000133043 4 6 0.010450044 -0.012270725 -0.002832089 5 6 0.010362340 0.012231441 -0.002809321 6 6 -0.001704015 -0.010678119 0.000101958 7 6 0.018764408 0.053256920 -0.026402241 8 6 0.019129811 -0.052577403 -0.026052969 9 1 0.000550519 -0.004947259 -0.000073094 10 1 0.003374251 -0.001582900 -0.001814173 11 1 0.003379442 0.001584283 -0.001823441 12 1 0.000545311 0.004970157 -0.000075685 13 1 -0.006180998 -0.014828978 0.007822339 14 1 -0.006292989 0.014837306 0.007588623 15 16 0.039705762 -0.000209211 0.027116822 16 1 0.005122673 -0.005234631 -0.002343458 17 1 0.005120030 0.004809899 -0.002723590 18 8 -0.016646892 0.000079625 -0.004253349 19 8 0.007688258 0.000143055 -0.007979041 ------------------------------------------------------------------- Cartesian Forces: Max 0.112654844 RMS 0.027198867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080976555 RMS 0.011451387 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.26D-03 DEPred=-1.13D-02 R= 1.12D-01 Trust test= 1.12D-01 RLast= 3.61D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01245 0.01370 0.01688 0.02084 Eigenvalues --- 0.02102 0.02105 0.02128 0.02137 0.02152 Eigenvalues --- 0.02926 0.04584 0.04800 0.05239 0.06251 Eigenvalues --- 0.07032 0.07693 0.08127 0.08186 0.09070 Eigenvalues --- 0.11466 0.15869 0.15982 0.15984 0.16000 Eigenvalues --- 0.17993 0.21490 0.21909 0.22028 0.24310 Eigenvalues --- 0.25425 0.31450 0.32416 0.32601 0.32601 Eigenvalues --- 0.34191 0.34873 0.34916 0.34984 0.35678 Eigenvalues --- 0.40032 0.41651 0.42514 0.46106 0.46713 Eigenvalues --- 0.47912 0.94406 0.97570 111.969741000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.64185340D-03 EMin= 2.26175245D-03 Quartic linear search produced a step of -0.31033. Iteration 1 RMS(Cart)= 0.13657532 RMS(Int)= 0.01006428 Iteration 2 RMS(Cart)= 0.01006599 RMS(Int)= 0.00540852 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00540845 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00540845 Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52491 0.08098 0.04700 0.04072 0.09016 2.61507 R2 2.72906 0.00962 -0.01882 0.01225 -0.00520 2.72387 R3 2.77171 -0.04469 -0.00415 -0.04399 -0.04834 2.72337 R4 2.72907 0.00948 -0.01882 0.01223 -0.00521 2.72386 R5 2.77276 -0.04482 -0.00433 -0.04388 -0.04841 2.72435 R6 2.55258 0.01738 0.02370 -0.00413 0.01817 2.57076 R7 2.07673 -0.00497 -0.00445 0.00108 -0.00336 2.07336 R8 2.74745 -0.00429 -0.03190 0.01851 -0.01618 2.73127 R9 2.04819 0.00247 0.00245 -0.00082 0.00163 2.04982 R10 2.55267 0.01731 0.02367 -0.00417 0.01811 2.57078 R11 2.04813 0.00248 0.00246 -0.00083 0.00164 2.04977 R12 2.07679 -0.00499 -0.00446 0.00108 -0.00338 2.07341 R13 2.00944 0.00797 0.00767 -0.00411 0.00356 2.01300 R14 4.54871 -0.01619 0.00000 0.00000 0.00000 4.54871 R15 2.04193 -0.00593 -0.00050 0.00287 0.00237 2.04430 R16 2.00935 0.00815 0.00779 -0.00422 0.00357 2.01292 R17 4.53534 -0.01636 0.00000 0.00000 0.00000 4.53534 R18 2.04255 -0.00609 -0.00056 0.00273 0.00216 2.04471 R19 2.69176 -0.00463 -0.00212 0.00171 -0.00041 2.69135 R20 2.69409 -0.00970 -0.00218 -0.00098 -0.00316 2.69093 A1 2.10313 -0.01003 -0.01004 -0.00255 -0.01488 2.08826 A2 2.14826 -0.00321 0.01638 0.00266 0.03582 2.18408 A3 2.02522 0.01315 -0.00435 0.00085 -0.01723 2.00800 A4 2.10229 -0.00985 -0.00982 -0.00263 -0.01472 2.08757 A5 2.14734 -0.00306 0.01674 0.00250 0.03602 2.18335 A6 2.02697 0.01280 -0.00492 0.00101 -0.01761 2.00935 A7 2.08535 0.00297 0.01278 -0.00235 0.01358 2.09894 A8 2.06532 -0.00112 0.00381 -0.00269 -0.00057 2.06475 A9 2.13165 -0.00182 -0.01634 0.00581 -0.01224 2.11941 A10 2.09297 0.00697 -0.00220 0.00602 0.00294 2.09591 A11 2.10586 -0.00019 -0.00411 0.00076 -0.00292 2.10295 A12 2.08435 -0.00677 0.00631 -0.00677 -0.00002 2.08433 A13 2.09272 0.00699 -0.00213 0.00600 0.00298 2.09570 A14 2.08450 -0.00679 0.00627 -0.00675 -0.00004 2.08446 A15 2.10597 -0.00020 -0.00414 0.00077 -0.00294 2.10303 A16 2.08505 0.00300 0.01286 -0.00236 0.01365 2.09870 A17 2.06554 -0.00114 0.00373 -0.00264 -0.00061 2.06493 A18 2.13173 -0.00183 -0.01634 0.00579 -0.01225 2.11947 A19 1.95432 0.00585 0.03012 0.00060 0.02971 1.98403 A20 1.62662 -0.00189 0.04926 -0.02255 0.04574 1.67236 A21 2.14946 -0.00167 -0.02425 0.00128 -0.00863 2.14083 A22 1.75887 0.00645 -0.00687 0.00595 -0.00455 1.75432 A23 2.16642 -0.00533 -0.04499 0.01006 -0.03010 2.13632 A24 1.48994 0.00163 0.06057 -0.04940 0.00232 1.49225 A25 1.95243 0.00587 0.03030 0.00106 0.03012 1.98256 A26 1.62952 -0.00188 0.04933 -0.02253 0.04593 1.67545 A27 2.15121 -0.00178 -0.02514 0.00139 -0.01016 2.14105 A28 1.76126 0.00628 -0.00718 0.00615 -0.00463 1.75663 A29 2.16348 -0.00528 -0.04441 0.01066 -0.02920 2.13428 A30 1.50106 0.00138 0.05765 -0.04888 -0.00024 1.50082 A31 1.31440 0.01042 0.03341 0.00133 0.05607 1.37048 A32 1.72963 0.01084 0.06353 -0.04173 0.02723 1.75686 A33 1.99321 -0.00589 -0.02905 0.01393 -0.02262 1.97059 A34 1.73140 0.01080 0.06283 -0.04059 0.02784 1.75924 A35 1.99676 -0.00594 -0.03008 0.01525 -0.02220 1.97456 A36 2.39263 -0.00907 -0.05574 0.03231 -0.02332 2.36931 D1 -0.00004 0.00001 -0.00001 0.00051 0.00051 0.00047 D2 3.01361 -0.00010 0.03389 0.00909 0.04243 3.05604 D3 -3.01374 0.00005 -0.03390 -0.00878 -0.04211 -3.05585 D4 -0.00009 -0.00005 0.00000 -0.00020 -0.00019 -0.00028 D5 0.07490 -0.00067 -0.01912 -0.01697 -0.03654 0.03836 D6 -3.11043 0.00010 -0.00837 0.00293 -0.00600 -3.11644 D7 3.09728 -0.00173 0.01270 -0.00816 0.00572 3.10300 D8 -0.08806 -0.00096 0.02345 0.01174 0.03626 -0.05180 D9 2.49194 0.00419 -0.14055 0.01825 -0.12078 2.37116 D10 0.69474 -0.00290 -0.16623 0.02131 -0.14189 0.55285 D11 -0.81590 -0.00359 -0.26404 0.09499 -0.17369 -0.98959 D12 -0.52704 0.00576 -0.17297 0.00958 -0.16160 -0.68864 D13 -2.32424 -0.00134 -0.19865 0.01265 -0.18271 -2.50695 D14 2.44831 -0.00203 -0.29646 0.08632 -0.21451 2.23380 D15 -0.07483 0.00066 0.01913 0.01626 0.03582 -0.03902 D16 3.11034 -0.00011 0.00843 -0.00338 0.00562 3.11597 D17 -3.09699 0.00175 -0.01275 0.00812 -0.00590 -3.10289 D18 0.08818 0.00098 -0.02345 -0.01152 -0.03609 0.05209 D19 -2.49797 -0.00399 0.14132 -0.01837 0.12143 -2.37654 D20 -0.69722 0.00295 0.16686 -0.02111 0.14271 -0.55451 D21 0.82864 0.00332 0.26105 -0.09427 0.17149 1.00013 D22 0.52079 -0.00558 0.17381 -0.01039 0.16166 0.68245 D23 2.32154 0.00135 0.19934 -0.01313 0.18294 2.50448 D24 -2.43578 0.00173 0.29354 -0.08629 0.21172 -2.22406 D25 0.07443 0.00008 -0.01895 -0.01610 -0.03552 0.03891 D26 -3.06354 -0.00076 -0.02002 -0.02134 -0.04153 -3.10508 D27 -3.11247 0.00090 -0.00772 0.00408 -0.00404 -3.11650 D28 0.03274 0.00006 -0.00878 -0.00116 -0.01005 0.02270 D29 0.00002 0.00000 -0.00002 0.00009 0.00009 0.00011 D30 -3.13795 -0.00084 -0.00108 -0.00523 -0.00601 3.13923 D31 3.13804 0.00084 0.00103 0.00528 0.00603 -3.13911 D32 0.00007 0.00000 -0.00003 -0.00004 -0.00007 0.00000 D33 -0.07445 -0.00008 0.01896 0.01619 0.03562 -0.03883 D34 3.11261 -0.00090 0.00768 -0.00426 0.00379 3.11639 D35 3.06347 0.00076 0.02004 0.02157 0.04180 3.10527 D36 -0.03265 -0.00006 0.00875 0.00111 0.00996 -0.02269 D37 -0.74591 -0.00238 0.17874 -0.02243 0.15702 -0.58889 D38 0.95065 0.00756 0.24317 -0.05436 0.18818 1.13883 D39 -2.67480 -0.00047 0.19723 -0.03818 0.15816 -2.51664 D40 -2.71966 -0.00887 0.13546 -0.01869 0.11607 -2.60359 D41 -1.02310 0.00107 0.19988 -0.05062 0.14724 -0.87586 D42 1.63464 -0.00696 0.15395 -0.03444 0.11721 1.75185 D43 1.40130 -0.00392 0.16935 -0.02047 0.14643 1.54773 D44 3.09786 0.00602 0.23377 -0.05240 0.17759 -3.00773 D45 -0.52759 -0.00201 0.18784 -0.03622 0.14757 -0.38002 D46 0.74610 0.00235 -0.17879 0.02234 -0.15706 0.58904 D47 -0.94818 -0.00767 -0.24408 0.05575 -0.18763 -1.13582 D48 2.67068 0.00054 -0.19602 0.03653 -0.15844 2.51224 D49 2.71893 0.00886 -0.13517 0.01905 -0.11546 2.60347 D50 1.02465 -0.00116 -0.20046 0.05246 -0.14603 0.87862 D51 -1.63968 0.00706 -0.15241 0.03324 -0.11684 -1.75652 D52 -1.40294 0.00402 -0.16890 0.02114 -0.14544 -1.54838 D53 -3.09722 -0.00600 -0.23419 0.05455 -0.17601 3.00995 D54 0.52164 0.00221 -0.18613 0.03533 -0.14682 0.37482 Item Value Threshold Converged? Maximum Force 0.082719 0.000450 NO RMS Force 0.011329 0.000300 NO Maximum Displacement 0.693432 0.001800 NO RMS Displacement 0.137633 0.001200 NO Predicted change in Energy=-8.445573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500422 -0.740624 0.231999 2 6 0 0.500293 0.643211 0.232282 3 6 0 1.712833 1.355557 -0.083872 4 6 0 2.862518 0.673614 -0.336513 5 6 0 2.862581 -0.771712 -0.336407 6 6 0 1.712775 -1.453474 -0.083760 7 6 0 -0.661143 -1.570235 0.430534 8 6 0 -0.662496 1.471962 0.431005 9 1 0 1.682412 2.452173 -0.101321 10 1 0 3.784790 1.206516 -0.541560 11 1 0 3.784812 -1.304670 -0.541356 12 1 0 1.682138 -2.550113 -0.101090 13 1 0 -0.723266 -2.388802 -0.248296 14 1 0 -0.721118 2.293333 -0.244675 15 16 0 -2.226179 -0.044087 -0.577207 16 1 0 -1.287059 -1.497584 1.309875 17 1 0 -1.283413 1.405016 1.314596 18 8 0 -1.765258 -0.045684 -1.924761 19 8 0 -3.496424 -0.047564 0.066357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383835 0.000000 3 C 2.442067 1.441404 0.000000 4 C 2.811187 2.429930 1.360385 0.000000 5 C 2.429783 2.811729 2.431248 1.445327 0.000000 6 C 1.441408 2.442557 2.809031 2.431111 1.360398 7 C 1.441147 2.507505 3.802714 4.247283 3.693571 8 C 2.507493 1.441664 2.433277 3.694883 4.248430 9 H 3.420842 2.186559 1.097177 2.147379 3.441148 10 H 3.895744 3.421121 2.127133 1.084718 2.192246 11 H 3.421029 3.896257 3.402821 2.192303 1.084692 12 H 2.186698 3.421288 3.905828 3.441095 2.147447 13 H 2.108218 3.304716 4.470104 4.716356 3.934595 14 H 3.305189 2.107661 2.613312 3.933748 4.716547 15 S 2.928196 2.925969 4.209299 5.144692 5.146153 16 H 2.220336 2.989788 4.368329 4.964241 4.522902 17 H 2.992968 2.221116 3.306910 4.522152 4.965201 18 O 3.204350 3.203144 4.177255 4.945324 4.946400 19 O 4.059870 4.059365 5.397006 6.412374 6.412764 6 7 8 9 10 6 C 0.000000 7 C 2.431793 0.000000 8 C 3.803297 3.042198 0.000000 9 H 3.905805 4.685605 2.596685 0.000000 10 H 3.402701 5.331194 4.560120 2.483036 0.000000 11 H 2.127175 4.558685 5.332327 4.327538 2.511185 12 H 1.097203 2.594947 4.685885 5.002286 4.327518 13 H 2.614613 1.065233 3.920541 5.407765 5.773636 14 H 4.470826 3.922584 1.065190 2.413035 4.644623 15 S 4.212507 2.407074 2.400000 4.662066 6.139790 16 H 3.308046 1.081799 3.159224 5.139048 6.038511 17 H 4.370756 3.165581 1.082014 3.449272 5.401055 18 O 4.179457 3.015086 3.011472 4.631484 5.855278 19 O 5.397672 3.238822 3.236213 5.753011 7.413390 11 12 13 14 15 11 H 0.000000 12 H 2.483183 0.000000 13 H 4.645857 2.415297 0.000000 14 H 5.773824 5.408810 4.682136 0.000000 15 S 6.141853 4.667097 2.804393 2.799877 0.000000 16 H 5.402605 3.451778 1.881497 4.136178 2.560406 17 H 6.039359 5.142150 4.141190 1.880588 2.562738 18 O 5.856801 4.634919 3.063736 3.063317 1.424202 19 O 7.413907 5.753981 3.642912 3.644017 1.423977 16 17 18 19 16 H 0.000000 17 H 2.902606 0.000000 18 O 3.577647 3.581918 0.000000 19 O 2.920648 2.926689 2.638464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728264 0.692634 -0.423044 2 6 0 0.726952 -0.691200 -0.424003 3 6 0 1.919418 -1.404764 -0.041254 4 6 0 3.053864 -0.723957 0.275261 5 6 0 3.055184 0.721369 0.275857 6 6 0 1.921798 1.404265 -0.040010 7 6 0 -0.419745 1.523366 -0.685465 8 6 0 -0.423702 -1.518828 -0.687482 9 1 0 1.887124 -2.501361 -0.026054 10 1 0 3.962844 -1.257769 0.531020 11 1 0 3.965051 1.253415 0.532032 12 1 0 1.891194 2.500923 -0.023880 13 1 0 -0.518812 2.341692 -0.010744 14 1 0 -0.520520 -2.340440 -0.016505 15 16 0 -2.039720 -0.001825 0.232947 16 1 0 -0.995854 1.451655 -1.598288 17 1 0 -0.994464 -1.450945 -1.604203 18 8 0 -1.654449 -0.001225 1.604048 19 8 0 -3.272207 0.003064 -0.480258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2198357 0.6411576 0.5765754 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 334.7403506634 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000180 0.011730 0.000000 Ang= 1.34 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) = 0.349248433819E-01 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0010 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 -0.024832482 -0.051124240 0.013994922 2 6 -0.024914269 0.050881201 0.013988712 3 6 0.003242526 0.002894916 -0.006704163 4 6 0.003256877 -0.007850460 -0.000732254 5 6 0.003199071 0.007839431 -0.000731964 6 6 0.003461285 -0.002823481 -0.006768611 7 6 -0.004046261 0.050636412 -0.015561837 8 6 -0.003686134 -0.050125487 -0.015330022 9 1 0.000532820 -0.003931000 0.000595289 10 1 0.002942367 -0.001258793 -0.000396533 11 1 0.002951737 0.001259985 -0.000396282 12 1 0.000525627 0.003944339 0.000601137 13 1 -0.003574611 -0.014817732 0.005697814 14 1 -0.003678769 0.014795648 0.005510697 15 16 0.048871333 -0.000279507 0.020308044 16 1 0.002842810 -0.003058616 -0.003415696 17 1 0.002768309 0.002767619 -0.003594438 18 8 -0.013732369 0.000099204 0.000069777 19 8 0.003870133 0.000150560 -0.007134591 ------------------------------------------------------------------- Cartesian Forces: Max 0.051124240 RMS 0.016953686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029518508 RMS 0.006739657 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.76D-03 DEPred=-8.45D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-01 DXNew= 2.4000D+00 2.6878D+00 Trust test= 8.00D-01 RLast= 8.96D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.01271 0.01307 0.01675 0.02086 Eigenvalues --- 0.02101 0.02103 0.02135 0.02142 0.02166 Eigenvalues --- 0.03149 0.04501 0.05023 0.05270 0.06084 Eigenvalues --- 0.06702 0.07390 0.08084 0.08131 0.09562 Eigenvalues --- 0.11234 0.15371 0.15991 0.15999 0.16000 Eigenvalues --- 0.17417 0.18109 0.21991 0.22805 0.24132 Eigenvalues --- 0.24488 0.31453 0.31838 0.32601 0.32601 Eigenvalues --- 0.32894 0.34843 0.34873 0.34933 0.34984 Eigenvalues --- 0.39228 0.41711 0.42816 0.46117 0.46413 Eigenvalues --- 0.47052 0.94080 0.97501 111.132911000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.01755443D-03 EMin= 4.67013989D-03 Quartic linear search produced a step of 0.04661. Iteration 1 RMS(Cart)= 0.03815811 RMS(Int)= 0.00132659 Iteration 2 RMS(Cart)= 0.00122387 RMS(Int)= 0.00039477 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00039477 Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61507 0.02952 0.00420 0.01753 0.02188 2.63695 R2 2.72387 0.00879 -0.00024 0.02158 0.02131 2.74518 R3 2.72337 -0.02362 -0.00225 -0.05245 -0.05458 2.66879 R4 2.72386 0.00866 -0.00024 0.02147 0.02120 2.74505 R5 2.72435 -0.02376 -0.00226 -0.05246 -0.05459 2.66976 R6 2.57076 0.00624 0.00085 -0.01774 -0.01687 2.55389 R7 2.07336 -0.00395 -0.00016 -0.00060 -0.00075 2.07261 R8 2.73127 -0.00750 -0.00075 0.01713 0.01644 2.74771 R9 2.04982 0.00196 0.00008 -0.00054 -0.00047 2.04935 R10 2.57078 0.00622 0.00084 -0.01775 -0.01687 2.55391 R11 2.04977 0.00197 0.00008 -0.00054 -0.00047 2.04930 R12 2.07341 -0.00397 -0.00016 -0.00059 -0.00075 2.07267 R13 2.01300 0.00796 0.00017 0.00311 0.00328 2.01628 R14 4.54871 -0.02420 0.00000 0.00000 0.00000 4.54871 R15 2.04430 -0.00463 0.00011 0.00530 0.00541 2.04972 R16 2.01292 0.00812 0.00017 0.00301 0.00318 2.01610 R17 4.53534 -0.02429 0.00000 0.00000 0.00000 4.53534 R18 2.04471 -0.00470 0.00010 0.00519 0.00529 2.05000 R19 2.69135 -0.00451 -0.00002 0.00264 0.00262 2.69397 R20 2.69093 -0.00668 -0.00015 -0.00076 -0.00091 2.69002 A1 2.08826 -0.00608 -0.00069 -0.00651 -0.00715 2.08111 A2 2.18408 -0.00423 0.00167 0.00145 0.00253 2.18661 A3 2.00800 0.01024 -0.00080 0.00336 0.00285 2.01085 A4 2.08757 -0.00593 -0.00069 -0.00646 -0.00710 2.08047 A5 2.18335 -0.00411 0.00168 0.00128 0.00238 2.18573 A6 2.00935 0.00996 -0.00082 0.00345 0.00292 2.01227 A7 2.09894 0.00351 0.00063 0.00420 0.00474 2.10367 A8 2.06475 -0.00147 -0.00003 -0.00680 -0.00679 2.05796 A9 2.11941 -0.00205 -0.00057 0.00249 0.00195 2.12136 A10 2.09591 0.00245 0.00014 0.00197 0.00211 2.09801 A11 2.10295 0.00139 -0.00014 0.00606 0.00592 2.10887 A12 2.08433 -0.00384 0.00000 -0.00803 -0.00803 2.07630 A13 2.09570 0.00247 0.00014 0.00196 0.00210 2.09780 A14 2.08446 -0.00386 0.00000 -0.00804 -0.00804 2.07642 A15 2.10303 0.00138 -0.00014 0.00607 0.00593 2.10896 A16 2.09870 0.00353 0.00064 0.00420 0.00473 2.10344 A17 2.06493 -0.00149 -0.00003 -0.00678 -0.00678 2.05816 A18 2.11947 -0.00205 -0.00057 0.00248 0.00194 2.12141 A19 1.98403 0.00343 0.00138 0.00070 0.00176 1.98579 A20 1.67236 0.00102 0.00213 -0.01003 -0.00789 1.66447 A21 2.14083 -0.00038 -0.00040 0.02469 0.02220 2.16303 A22 1.75432 0.00360 -0.00021 0.00961 0.00937 1.76369 A23 2.13632 -0.00440 -0.00140 -0.00783 -0.01027 2.12605 A24 1.49225 0.00111 0.00011 -0.07268 -0.07163 1.42062 A25 1.98256 0.00343 0.00140 0.00103 0.00211 1.98467 A26 1.67545 0.00103 0.00214 -0.00999 -0.00784 1.66761 A27 2.14105 -0.00044 -0.00047 0.02472 0.02219 2.16323 A28 1.75663 0.00344 -0.00022 0.00934 0.00909 1.76572 A29 2.13428 -0.00436 -0.00136 -0.00698 -0.00940 2.12488 A30 1.50082 0.00095 -0.00001 -0.07236 -0.07145 1.42938 A31 1.37048 0.00408 0.00261 -0.01044 -0.00858 1.36190 A32 1.75686 0.00913 0.00127 -0.03669 -0.03590 1.72096 A33 1.97059 -0.00405 -0.00105 0.00928 0.00860 1.97919 A34 1.75924 0.00907 0.00130 -0.03542 -0.03462 1.72462 A35 1.97456 -0.00415 -0.00103 0.01056 0.00990 1.98446 A36 2.36931 -0.00765 -0.00109 0.03701 0.03601 2.40532 D1 0.00047 -0.00001 0.00002 0.00032 0.00034 0.00080 D2 3.05604 -0.00071 0.00198 -0.02514 -0.02295 3.03309 D3 -3.05585 0.00067 -0.00196 0.02555 0.02337 -3.03248 D4 -0.00028 -0.00003 -0.00001 0.00009 0.00008 -0.00020 D5 0.03836 0.00053 -0.00170 0.00914 0.00739 0.04576 D6 -3.11644 -0.00003 -0.00028 0.00074 0.00044 -3.11600 D7 3.10300 -0.00069 0.00027 -0.01366 -0.01333 3.08966 D8 -0.05180 -0.00124 0.00169 -0.02206 -0.02029 -0.07209 D9 2.37116 0.00557 -0.00563 0.02865 0.02307 2.39423 D10 0.55285 0.00034 -0.00661 0.02259 0.01605 0.56889 D11 -0.98959 -0.00160 -0.00810 0.11347 0.10587 -0.88372 D12 -0.68864 0.00690 -0.00753 0.05328 0.04572 -0.64292 D13 -2.50695 0.00167 -0.00852 0.04722 0.03869 -2.46825 D14 2.23380 -0.00027 -0.01000 0.13810 0.12852 2.36231 D15 -0.03902 -0.00052 0.00167 -0.00961 -0.00790 -0.04691 D16 3.11597 0.00003 0.00026 -0.00111 -0.00083 3.11514 D17 -3.10289 0.00070 -0.00027 0.01344 0.01310 -3.08979 D18 0.05209 0.00125 -0.00168 0.02194 0.02017 0.07226 D19 -2.37654 -0.00541 0.00566 -0.02865 -0.02304 -2.39958 D20 -0.55451 -0.00033 0.00665 -0.02279 -0.01621 -0.57072 D21 1.00013 0.00142 0.00799 -0.11307 -0.10558 0.89455 D22 0.68245 -0.00674 0.00753 -0.05352 -0.04596 0.63649 D23 2.50448 -0.00167 0.00853 -0.04767 -0.03913 2.46535 D24 -2.22406 0.00008 0.00987 -0.13795 -0.12851 -2.35257 D25 0.03891 0.00071 -0.00166 0.00966 0.00798 0.04689 D26 -3.10508 0.00057 -0.00194 0.00788 0.00594 -3.09914 D27 -3.11650 0.00016 -0.00019 0.00082 0.00059 -3.11591 D28 0.02270 0.00001 -0.00047 -0.00096 -0.00146 0.02124 D29 0.00011 0.00000 0.00000 0.00003 0.00004 0.00015 D30 3.13923 -0.00014 -0.00028 -0.00168 -0.00193 3.13730 D31 -3.13911 0.00013 0.00028 0.00178 0.00203 -3.13709 D32 0.00000 0.00000 0.00000 0.00007 0.00006 0.00006 D33 -0.03883 -0.00071 0.00166 -0.00955 -0.00786 -0.04669 D34 3.11639 -0.00015 0.00018 -0.00081 -0.00059 3.11580 D35 3.10527 -0.00057 0.00195 -0.00780 -0.00584 3.09943 D36 -0.02269 -0.00001 0.00046 0.00094 0.00143 -0.02126 D37 -0.58889 -0.00344 0.00732 -0.02100 -0.01381 -0.60270 D38 1.13883 0.00497 0.00877 -0.05278 -0.04407 1.09477 D39 -2.51664 -0.00070 0.00737 -0.02802 -0.02082 -2.53746 D40 -2.60359 -0.00798 0.00541 -0.02111 -0.01546 -2.61906 D41 -0.87586 0.00043 0.00686 -0.05289 -0.04572 -0.92159 D42 1.75185 -0.00524 0.00546 -0.02812 -0.02248 1.72937 D43 1.54773 -0.00378 0.00682 -0.00103 0.00614 1.55387 D44 -3.00773 0.00464 0.00828 -0.03281 -0.02412 -3.03185 D45 -0.38002 -0.00104 0.00688 -0.00805 -0.00087 -0.38089 D46 0.58904 0.00343 -0.00732 0.02106 0.01386 0.60290 D47 -1.13582 -0.00507 -0.00874 0.05442 0.04574 -1.09008 D48 2.51224 0.00082 -0.00738 0.02657 0.01935 2.53159 D49 2.60347 0.00796 -0.00538 0.02148 0.01586 2.61933 D50 0.87862 -0.00054 -0.00681 0.05484 0.04773 0.92635 D51 -1.75652 0.00535 -0.00545 0.02698 0.02134 -1.73517 D52 -1.54838 0.00381 -0.00678 0.00183 -0.00529 -1.55366 D53 3.00995 -0.00469 -0.00820 0.03519 0.02659 3.03654 D54 0.37482 0.00120 -0.00684 0.00733 0.00020 0.37502 Item Value Threshold Converged? Maximum Force 0.032051 0.000450 NO RMS Force 0.005892 0.000300 NO Maximum Displacement 0.220915 0.001800 NO RMS Displacement 0.038170 0.001200 NO Predicted change in Energy=-1.733154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488607 -0.746245 0.263019 2 6 0 0.488653 0.649167 0.263375 3 6 0 1.707102 1.357944 -0.087512 4 6 0 2.843211 0.677935 -0.358229 5 6 0 2.843213 -0.776090 -0.357968 6 6 0 1.706914 -1.455756 -0.087141 7 6 0 -0.647356 -1.562014 0.459466 8 6 0 -0.648421 1.464188 0.460205 9 1 0 1.676477 2.454154 -0.105079 10 1 0 3.765216 1.203046 -0.582372 11 1 0 3.765151 -1.301380 -0.581844 12 1 0 1.675987 -2.551993 -0.104354 13 1 0 -0.698990 -2.394944 -0.205354 14 1 0 -0.696896 2.299990 -0.201083 15 16 0 -2.197797 -0.043586 -0.581933 16 1 0 -1.340558 -1.445988 1.285603 17 1 0 -1.336564 1.353384 1.291468 18 8 0 -1.648355 -0.046667 -1.897380 19 8 0 -3.486378 -0.048312 0.022943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395411 0.000000 3 C 2.456667 1.452621 0.000000 4 C 2.821063 2.435398 1.351459 0.000000 5 C 2.435300 2.821592 2.432693 1.454025 0.000000 6 C 1.452684 2.457178 2.813700 2.432550 1.351469 7 C 1.412262 2.493650 3.790622 4.227299 3.670143 8 C 2.493537 1.412777 2.420696 3.671446 4.228447 9 H 3.433524 2.191955 1.096779 2.140165 3.443792 10 H 3.905200 3.428985 2.122431 1.084470 2.194863 11 H 3.428952 3.905698 3.398813 2.194918 1.084445 12 H 2.192159 3.434008 3.910096 3.443733 2.140226 13 H 2.085178 3.301031 4.459521 4.691816 3.897586 14 H 3.301568 2.084817 2.584484 3.897193 4.692468 15 S 2.902489 2.900252 4.178155 5.097293 5.098874 16 H 2.209336 2.963214 4.362993 4.971635 4.544671 17 H 2.966041 2.210048 3.341484 4.544035 4.972508 18 O 3.118227 3.117667 4.062960 4.802936 4.803752 19 O 4.042926 4.042914 5.381635 6.382509 6.382670 6 7 8 9 10 6 C 0.000000 7 C 2.419226 0.000000 8 C 3.791209 3.026203 0.000000 9 H 3.910070 4.674240 2.589349 0.000000 10 H 3.398689 5.310534 4.542615 2.481112 0.000000 11 H 2.122476 4.541197 5.311671 4.323645 2.504426 12 H 1.096808 2.587638 4.674538 5.006147 4.323620 13 H 2.585425 1.066969 3.916430 5.400615 5.746025 14 H 4.460596 3.918400 1.066872 2.380311 4.610761 15 S 4.181605 2.407074 2.400000 4.634231 6.091931 16 H 3.342396 1.084664 3.103137 5.123242 6.047780 17 H 4.365157 3.109145 1.084813 3.498636 5.437099 18 O 4.064521 2.975399 2.973341 4.530006 5.709446 19 O 5.381757 3.246829 3.245436 5.738798 7.383625 11 12 13 14 15 11 H 0.000000 12 H 2.481257 0.000000 13 H 4.611527 2.382306 0.000000 14 H 5.746713 5.402006 4.694936 0.000000 15 S 6.094162 4.639655 2.813738 2.808932 0.000000 16 H 5.438432 3.500682 1.880181 4.081285 2.487826 17 H 6.048518 5.125988 4.086188 1.879614 2.490557 18 O 5.710603 4.532422 3.046088 3.047867 1.425588 19 O 7.383808 5.738871 3.650799 3.653207 1.423495 16 17 18 19 16 H 0.000000 17 H 2.799380 0.000000 18 O 3.490590 3.496586 0.000000 19 O 2.855232 2.862797 2.658191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703670 0.698251 -0.456783 2 6 0 0.702617 -0.697160 -0.457561 3 6 0 1.900984 -1.407021 -0.045106 4 6 0 3.022324 -0.728010 0.283500 5 6 0 3.023503 0.726015 0.283683 6 6 0 1.903067 1.406678 -0.044629 7 6 0 -0.420121 1.514998 -0.710753 8 6 0 -0.423568 -1.511203 -0.712467 9 1 0 1.868624 -2.503211 -0.029460 10 1 0 3.931255 -1.253930 0.554290 11 1 0 3.933221 1.250495 0.554522 12 1 0 1.872178 2.502934 -0.028685 13 1 0 -0.504982 2.347793 -0.049185 14 1 0 -0.506430 -2.347139 -0.054774 15 16 0 -2.022951 -0.002442 0.249622 16 1 0 -1.070310 1.399753 -1.571258 17 1 0 -1.068261 -1.399619 -1.577764 18 8 0 -1.541421 -0.000155 1.591420 19 8 0 -3.278946 0.003494 -0.420288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2200312 0.6531259 0.5866498 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 335.8739075723 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000120 -0.004274 -0.000028 Ang= 0.49 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) = 0.324901216661E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 -0.015011559 -0.046172965 0.013059628 2 6 -0.015172007 0.045939778 0.013028086 3 6 -0.000730935 0.003518021 -0.005736289 4 6 0.006236518 -0.010046032 -0.001640993 5 6 0.006176559 0.010035909 -0.001636031 6 6 -0.000532893 -0.003431309 -0.005798369 7 6 -0.004006693 0.038592510 -0.009954217 8 6 -0.003518681 -0.038096377 -0.009617993 9 1 0.000218148 -0.003532500 0.000583042 10 1 0.003185410 -0.001099715 -0.000513287 11 1 0.003194727 0.001099708 -0.000513640 12 1 0.000208283 0.003548867 0.000590139 13 1 -0.004110365 -0.016441187 0.006916524 14 1 -0.004213281 0.016409951 0.006724770 15 16 0.031726151 -0.000300552 0.007522171 16 1 0.003466245 -0.003686689 -0.002875783 17 1 0.003372459 0.003408840 -0.003074067 18 8 -0.015643089 0.000102435 0.000698555 19 8 0.005155006 0.000151310 -0.007762245 ------------------------------------------------------------------- Cartesian Forces: Max 0.046172965 RMS 0.013734688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029854465 RMS 0.005744402 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.43D-03 DEPred=-1.73D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 4.0363D+00 9.6591D-01 Trust test= 1.40D+00 RLast= 3.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01104 0.01326 0.01679 0.02086 Eigenvalues --- 0.02101 0.02103 0.02111 0.02135 0.02157 Eigenvalues --- 0.03035 0.03224 0.04939 0.05186 0.05948 Eigenvalues --- 0.06430 0.07162 0.07626 0.08254 0.09461 Eigenvalues --- 0.11205 0.15202 0.15997 0.16000 0.16034 Eigenvalues --- 0.17310 0.18397 0.21986 0.22598 0.24399 Eigenvalues --- 0.24862 0.31636 0.31801 0.32601 0.32601 Eigenvalues --- 0.33805 0.34873 0.34923 0.34984 0.35160 Eigenvalues --- 0.40655 0.41719 0.42575 0.46110 0.46430 Eigenvalues --- 0.50108 0.94671 0.97468 109.702251000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.12596729D-03 EMin= 3.99685086D-03 Quartic linear search produced a step of 0.71875. Iteration 1 RMS(Cart)= 0.03630396 RMS(Int)= 0.00166295 Iteration 2 RMS(Cart)= 0.00151332 RMS(Int)= 0.00062586 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00062586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062586 Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.02985 0.01572 -0.00048 0.01549 2.65243 R2 2.74518 0.00776 0.01532 0.00838 0.02367 2.76884 R3 2.66879 -0.01309 -0.03923 -0.00089 -0.03996 2.62883 R4 2.74505 0.00766 0.01523 0.00839 0.02360 2.76866 R5 2.66976 -0.01328 -0.03924 -0.00105 -0.04012 2.62964 R6 2.55389 0.00995 -0.01212 -0.00339 -0.01549 2.53840 R7 2.07261 -0.00355 -0.00054 0.00088 0.00033 2.07295 R8 2.74771 -0.00795 0.01181 0.00956 0.02142 2.76913 R9 2.04935 0.00228 -0.00034 0.00083 0.00050 2.04985 R10 2.55391 0.00993 -0.01213 -0.00338 -0.01549 2.53842 R11 2.04930 0.00229 -0.00034 0.00084 0.00050 2.04981 R12 2.07267 -0.00356 -0.00054 0.00087 0.00033 2.07300 R13 2.01628 0.00872 0.00236 0.00832 0.01068 2.02696 R14 4.54871 -0.01035 0.00000 0.00000 0.00000 4.54871 R15 2.04972 -0.00480 0.00389 0.00578 0.00967 2.05938 R16 2.01610 0.00888 0.00228 0.00825 0.01053 2.02663 R17 4.53534 -0.01038 0.00000 0.00000 0.00000 4.53534 R18 2.05000 -0.00484 0.00380 0.00585 0.00965 2.05965 R19 2.69397 -0.00667 0.00188 0.00045 0.00233 2.69630 R20 2.69002 -0.00797 -0.00065 -0.00125 -0.00191 2.68811 A1 2.08111 -0.00571 -0.00514 -0.00235 -0.00741 2.07370 A2 2.18661 -0.00420 0.00182 -0.00742 -0.00627 2.18034 A3 2.01085 0.00982 0.00205 0.00916 0.01145 2.02230 A4 2.08047 -0.00557 -0.00510 -0.00232 -0.00734 2.07313 A5 2.18573 -0.00406 0.00171 -0.00741 -0.00638 2.17935 A6 2.01227 0.00954 0.00210 0.00915 0.01149 2.02376 A7 2.10367 0.00372 0.00340 0.00446 0.00776 2.11143 A8 2.05796 -0.00189 -0.00488 -0.00879 -0.01365 2.04431 A9 2.12136 -0.00184 0.00140 0.00424 0.00566 2.12703 A10 2.09801 0.00187 0.00151 -0.00219 -0.00069 2.09732 A11 2.10887 0.00165 0.00425 0.00588 0.01014 2.11901 A12 2.07630 -0.00352 -0.00577 -0.00367 -0.00944 2.06685 A13 2.09780 0.00190 0.00151 -0.00217 -0.00067 2.09712 A14 2.07642 -0.00354 -0.00578 -0.00369 -0.00946 2.06696 A15 2.10896 0.00164 0.00426 0.00587 0.01014 2.11910 A16 2.10344 0.00375 0.00340 0.00447 0.00777 2.11121 A17 2.05816 -0.00192 -0.00487 -0.00883 -0.01367 2.04448 A18 2.12141 -0.00184 0.00139 0.00427 0.00568 2.12709 A19 1.98579 0.00403 0.00126 0.01251 0.01302 1.99880 A20 1.66447 0.00135 -0.00567 0.01343 0.00853 1.67300 A21 2.16303 -0.00036 0.01596 0.02215 0.03481 2.19784 A22 1.76369 0.00388 0.00673 0.01410 0.02043 1.78412 A23 2.12605 -0.00469 -0.00739 -0.03284 -0.04125 2.08480 A24 1.42062 0.00160 -0.05149 -0.03836 -0.08804 1.33259 A25 1.98467 0.00401 0.00152 0.01217 0.01291 1.99758 A26 1.66761 0.00135 -0.00563 0.01340 0.00852 1.67613 A27 2.16323 -0.00042 0.01595 0.02227 0.03493 2.19817 A28 1.76572 0.00372 0.00653 0.01342 0.01957 1.78529 A29 2.12488 -0.00467 -0.00676 -0.03223 -0.04012 2.08476 A30 1.42938 0.00143 -0.05135 -0.03869 -0.08825 1.34112 A31 1.36190 0.00274 -0.00617 -0.00962 -0.01637 1.34553 A32 1.72096 0.01052 -0.02581 -0.01241 -0.03913 1.68182 A33 1.97919 -0.00420 0.00618 -0.00097 0.00562 1.98482 A34 1.72462 0.01046 -0.02488 -0.01127 -0.03711 1.68751 A35 1.98446 -0.00430 0.00711 0.00015 0.00765 1.99210 A36 2.40532 -0.00865 0.02588 0.01901 0.04515 2.45047 D1 0.00080 -0.00001 0.00024 0.00015 0.00039 0.00119 D2 3.03309 -0.00045 -0.01650 -0.00605 -0.02208 3.01100 D3 -3.03248 0.00042 0.01680 0.00671 0.02304 -3.00945 D4 -0.00020 -0.00002 0.00006 0.00051 0.00057 0.00037 D5 0.04576 0.00042 0.00531 0.00128 0.00651 0.05227 D6 -3.11600 -0.00002 0.00032 -0.00361 -0.00330 -3.11930 D7 3.08966 -0.00071 -0.00958 -0.00557 -0.01507 3.07459 D8 -0.07209 -0.00115 -0.01458 -0.01046 -0.02489 -0.09698 D9 2.39423 0.00672 0.01658 0.02289 0.03972 2.43395 D10 0.56889 0.00090 0.01153 -0.00190 0.00972 0.57862 D11 -0.88372 -0.00192 0.07609 0.03506 0.11194 -0.77179 D12 -0.64292 0.00795 0.03286 0.02980 0.06278 -0.58014 D13 -2.46825 0.00213 0.02781 0.00502 0.03278 -2.43547 D14 2.36231 -0.00069 0.09237 0.04197 0.13499 2.49731 D15 -0.04691 -0.00042 -0.00568 -0.00147 -0.00707 -0.05398 D16 3.11514 0.00002 -0.00060 0.00339 0.00281 3.11794 D17 -3.08979 0.00072 0.00942 0.00507 0.01440 -3.07538 D18 0.07226 0.00116 0.01450 0.00993 0.02428 0.09654 D19 -2.39958 -0.00654 -0.01656 -0.02276 -0.03957 -2.43915 D20 -0.57072 -0.00089 -0.01165 0.00124 -0.01049 -0.58121 D21 0.89455 0.00172 -0.07589 -0.03588 -0.11257 0.78198 D22 0.63649 -0.00778 -0.03303 -0.02934 -0.06248 0.57401 D23 2.46535 -0.00212 -0.02813 -0.00533 -0.03341 2.43194 D24 -2.35257 0.00049 -0.09236 -0.04246 -0.13548 -2.48805 D25 0.04689 0.00062 0.00574 0.00137 0.00708 0.05397 D26 -3.09914 0.00050 0.00427 0.00568 0.00996 -3.08918 D27 -3.11591 0.00017 0.00042 -0.00383 -0.00349 -3.11941 D28 0.02124 0.00005 -0.00105 0.00048 -0.00061 0.02063 D29 0.00015 0.00000 0.00003 0.00008 0.00010 0.00025 D30 3.13730 -0.00011 -0.00138 0.00431 0.00295 3.14025 D31 -3.13709 0.00011 0.00146 -0.00418 -0.00274 -3.13983 D32 0.00006 0.00000 0.00005 0.00005 0.00010 0.00016 D33 -0.04669 -0.00062 -0.00565 -0.00141 -0.00703 -0.05372 D34 3.11580 -0.00016 -0.00042 0.00381 0.00348 3.11928 D35 3.09943 -0.00050 -0.00420 -0.00569 -0.00991 3.08952 D36 -0.02126 -0.00004 0.00103 -0.00048 0.00060 -0.02066 D37 -0.60270 -0.00373 -0.00992 0.00087 -0.00923 -0.61193 D38 1.09477 0.00534 -0.03167 -0.00953 -0.04110 1.05367 D39 -2.53746 -0.00035 -0.01496 0.00432 -0.01094 -2.54840 D40 -2.61906 -0.00903 -0.01112 -0.01841 -0.02947 -2.64852 D41 -0.92159 0.00004 -0.03286 -0.02881 -0.06133 -0.98292 D42 1.72937 -0.00565 -0.01615 -0.01496 -0.03117 1.69820 D43 1.55387 -0.00424 0.00441 0.02120 0.02627 1.58013 D44 -3.03185 0.00484 -0.01734 0.01080 -0.00560 -3.03745 D45 -0.38089 -0.00085 -0.00063 0.02465 0.02456 -0.35633 D46 0.60290 0.00373 0.00996 -0.00065 0.00949 0.61240 D47 -1.09008 -0.00543 0.03287 0.01120 0.04398 -1.04609 D48 2.53159 0.00047 0.01391 -0.00547 0.00872 2.54031 D49 2.61933 0.00901 0.01140 0.01826 0.02956 2.64889 D50 0.92635 -0.00015 0.03431 0.03011 0.06405 0.99040 D51 -1.73517 0.00575 0.01534 0.01344 0.02879 -1.70638 D52 -1.55366 0.00427 -0.00380 -0.02087 -0.02529 -1.57896 D53 3.03654 -0.00490 0.01911 -0.00902 0.00920 3.04574 D54 0.37502 0.00101 0.00014 -0.02569 -0.02606 0.34896 Item Value Threshold Converged? Maximum Force 0.030947 0.000450 NO RMS Force 0.005612 0.000300 NO Maximum Displacement 0.163927 0.001800 NO RMS Displacement 0.036114 0.001200 NO Predicted change in Energy=-1.586741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486489 -0.750110 0.288221 2 6 0 0.486750 0.653497 0.288622 3 6 0 1.712829 1.358789 -0.093275 4 6 0 2.838308 0.683589 -0.379205 5 6 0 2.838226 -0.781773 -0.378682 6 6 0 1.712459 -1.456417 -0.092523 7 6 0 -0.637809 -1.546357 0.480947 8 6 0 -0.638303 1.449173 0.482406 9 1 0 1.676114 2.455061 -0.105638 10 1 0 3.762551 1.199743 -0.615861 11 1 0 3.762379 -1.298289 -0.614801 12 1 0 1.675313 -2.552710 -0.104157 13 1 0 -0.686630 -2.409051 -0.154578 14 1 0 -0.684223 2.314515 -0.149425 15 16 0 -2.188655 -0.042654 -0.581015 16 1 0 -1.407231 -1.393962 1.237507 17 1 0 -1.402990 1.301194 1.244826 18 8 0 -1.561608 -0.048015 -1.862656 19 8 0 -3.484751 -0.049390 0.005119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403607 0.000000 3 C 2.469191 1.465111 0.000000 4 C 2.834079 2.444733 1.343262 0.000000 5 C 2.444673 2.834560 2.435155 1.465362 0.000000 6 C 1.465209 2.469690 2.815206 2.435025 1.343273 7 C 1.391115 2.478101 3.780887 4.218520 3.661471 8 C 2.477844 1.391545 2.422272 3.662693 4.219579 9 H 3.441432 2.194461 1.096956 2.136269 3.449949 10 H 3.918147 3.441997 2.121262 1.084733 2.199326 11 H 3.442005 3.918594 3.395984 2.199376 1.084712 12 H 2.194682 3.441907 3.911694 3.449905 2.136340 13 H 2.079511 3.309448 4.467413 4.694685 3.888813 14 H 3.309687 2.078953 2.581167 3.888565 4.695445 15 S 2.900424 2.898049 4.174147 5.083159 5.084955 16 H 2.214016 2.946123 4.368455 4.995456 4.583749 17 H 2.948402 2.214713 3.391483 4.583396 4.996243 18 O 3.051871 3.052194 3.978913 4.700546 4.700970 19 O 4.042512 4.043173 5.385860 6.376993 6.376811 6 7 8 9 10 6 C 0.000000 7 C 2.420892 0.000000 8 C 3.781412 2.995530 0.000000 9 H 3.911669 4.659364 2.591165 0.000000 10 H 3.395872 5.301625 4.542678 2.487844 0.000000 11 H 2.121308 4.541349 5.302680 4.324279 2.498033 12 H 1.096984 2.589523 4.659608 5.007772 4.324270 13 H 2.582052 1.072621 3.910751 5.407822 5.747294 14 H 4.468473 3.912270 1.072444 2.364923 4.608045 15 S 4.178043 2.407074 2.400000 4.626122 6.079606 16 H 3.391954 1.089779 3.040533 5.111363 6.073626 17 H 4.370234 3.045909 1.089921 3.554721 5.491381 18 O 3.979508 2.931025 2.931447 4.453689 5.608749 19 O 5.385188 3.251523 3.252039 5.737515 7.380335 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 4.608608 2.366845 0.000000 14 H 5.748147 5.409190 4.723569 0.000000 15 S 6.082151 4.632280 2.835095 2.829458 0.000000 16 H 5.492273 3.555958 1.867504 4.024814 2.396597 17 H 6.074254 5.113539 4.029568 1.867453 2.399352 18 O 5.609382 4.454601 3.042632 3.047378 1.426822 19 O 7.380036 5.736272 3.663739 3.668091 1.422485 16 17 18 19 16 H 0.000000 17 H 2.695169 0.000000 18 O 3.383256 3.391456 0.000000 19 O 2.764551 2.773929 2.680870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689946 0.702099 -0.483351 2 6 0 0.689226 -0.701508 -0.483775 3 6 0 1.896527 -1.407670 -0.047531 4 6 0 3.008597 -0.733270 0.288385 5 6 0 3.009581 0.732092 0.287896 6 6 0 1.898195 1.407535 -0.048227 7 6 0 -0.424059 1.499145 -0.726065 8 6 0 -0.426619 -1.496384 -0.727621 9 1 0 1.858517 -2.503916 -0.036847 10 1 0 3.920983 -1.250080 0.566061 11 1 0 3.922636 1.247952 0.565057 12 1 0 1.861346 2.503855 -0.038236 13 1 0 -0.500594 2.361878 -0.093333 14 1 0 -0.501320 -2.361689 -0.098492 15 16 0 -2.021845 -0.003447 0.265552 16 1 0 -1.159041 1.347293 -1.516231 17 1 0 -1.156394 -1.347866 -1.523421 18 8 0 -1.452647 0.001476 1.573913 19 8 0 -3.290472 0.004209 -0.377870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2314373 0.6583191 0.5912504 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 336.5426875372 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000174 -0.003645 -0.000040 Ang= 0.42 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) = 0.310616337087E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-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 -0.007322361 -0.045190872 0.010890679 2 6 -0.007491123 0.044917463 0.010883964 3 6 -0.007658577 0.005036639 -0.002538103 4 6 0.009338765 -0.015318165 -0.002414143 5 6 0.009282917 0.015303071 -0.002414241 6 6 -0.007481790 -0.004937472 -0.002583954 7 6 -0.004540058 0.024552038 -0.006412000 8 6 -0.004016218 -0.024061779 -0.005974110 9 1 0.000358180 -0.003438251 0.000292840 10 1 0.002741811 -0.000966204 -0.000737550 11 1 0.002750257 0.000965223 -0.000738593 12 1 0.000349530 0.003455180 0.000298488 13 1 -0.003245466 -0.014841421 0.008512007 14 1 -0.003376475 0.014849480 0.008317013 15 16 0.018662380 -0.000345376 -0.005683039 16 1 0.006801396 -0.003876776 -0.001409572 17 1 0.006731190 0.003631219 -0.001640377 18 8 -0.018142402 0.000114573 0.001803516 19 8 0.006258046 0.000151430 -0.008452825 ------------------------------------------------------------------- Cartesian Forces: Max 0.045190872 RMS 0.011941412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032702895 RMS 0.005705738 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.43D-03 DEPred=-1.59D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 4.0363D+00 1.0883D+00 Trust test= 9.00D-01 RLast= 3.63D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.01251 0.01341 0.01682 0.02079 Eigenvalues --- 0.02101 0.02103 0.02111 0.02135 0.02184 Eigenvalues --- 0.02722 0.02855 0.04792 0.05117 0.05675 Eigenvalues --- 0.05862 0.07133 0.07811 0.08380 0.09393 Eigenvalues --- 0.11198 0.15388 0.15993 0.16000 0.16011 Eigenvalues --- 0.17438 0.18644 0.21977 0.22367 0.24291 Eigenvalues --- 0.24563 0.31733 0.32074 0.32601 0.32601 Eigenvalues --- 0.33596 0.34873 0.34931 0.34984 0.35104 Eigenvalues --- 0.41714 0.42114 0.43861 0.46105 0.46595 Eigenvalues --- 0.50263 0.94903 0.97507 107.328501000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.48261025D-04 EMin= 5.22882487D-03 Quartic linear search produced a step of 0.07863. Iteration 1 RMS(Cart)= 0.01058160 RMS(Int)= 0.00012405 Iteration 2 RMS(Cart)= 0.00010945 RMS(Int)= 0.00005668 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005668 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65243 0.03270 0.00122 -0.00229 -0.00105 2.65138 R2 2.76884 0.00356 0.00186 -0.00380 -0.00194 2.76690 R3 2.62883 -0.00752 -0.00314 0.00823 0.00510 2.63393 R4 2.76866 0.00348 0.00186 -0.00375 -0.00190 2.76676 R5 2.62964 -0.00768 -0.00315 0.00825 0.00511 2.63475 R6 2.53840 0.01358 -0.00122 0.00244 0.00122 2.53962 R7 2.07295 -0.00345 0.00003 0.00075 0.00077 2.07372 R8 2.76913 -0.01071 0.00168 0.00072 0.00240 2.77154 R9 2.04985 0.00204 0.00004 -0.00055 -0.00051 2.04934 R10 2.53842 0.01356 -0.00122 0.00244 0.00122 2.53964 R11 2.04981 0.00204 0.00004 -0.00054 -0.00050 2.04931 R12 2.07300 -0.00347 0.00003 0.00075 0.00077 2.07377 R13 2.02696 0.00704 0.00084 -0.00056 0.00028 2.02724 R14 4.54871 0.00215 0.00000 0.00000 0.00000 4.54871 R15 2.05938 -0.00632 0.00076 -0.00009 0.00067 2.06006 R16 2.02663 0.00723 0.00083 -0.00053 0.00029 2.02692 R17 4.53534 0.00220 0.00000 0.00000 0.00000 4.53534 R18 2.05965 -0.00636 0.00076 -0.00002 0.00074 2.06039 R19 2.69630 -0.00959 0.00018 -0.00277 -0.00259 2.69372 R20 2.68811 -0.00919 -0.00015 -0.00239 -0.00254 2.68557 A1 2.07370 -0.00504 -0.00058 0.00132 0.00074 2.07444 A2 2.18034 -0.00280 -0.00049 -0.00211 -0.00265 2.17769 A3 2.02230 0.00777 0.00090 0.00154 0.00246 2.02476 A4 2.07313 -0.00491 -0.00058 0.00129 0.00071 2.07384 A5 2.17935 -0.00266 -0.00050 -0.00208 -0.00263 2.17672 A6 2.02376 0.00750 0.00090 0.00156 0.00248 2.02624 A7 2.11143 0.00290 0.00061 -0.00029 0.00030 2.11174 A8 2.04431 -0.00129 -0.00107 -0.00234 -0.00341 2.04091 A9 2.12703 -0.00161 0.00045 0.00279 0.00324 2.13026 A10 2.09732 0.00204 -0.00005 -0.00063 -0.00069 2.09663 A11 2.11901 0.00124 0.00080 0.00102 0.00182 2.12083 A12 2.06685 -0.00328 -0.00074 -0.00039 -0.00113 2.06572 A13 2.09712 0.00207 -0.00005 -0.00063 -0.00069 2.09644 A14 2.06696 -0.00329 -0.00074 -0.00039 -0.00113 2.06583 A15 2.11910 0.00123 0.00080 0.00101 0.00182 2.12092 A16 2.11121 0.00293 0.00061 -0.00029 0.00030 2.11151 A17 2.04448 -0.00132 -0.00108 -0.00235 -0.00342 2.04106 A18 2.12709 -0.00162 0.00045 0.00281 0.00325 2.13035 A19 1.99880 0.00421 0.00102 0.00763 0.00857 2.00737 A20 1.67300 -0.00037 0.00067 -0.00065 0.00007 1.67307 A21 2.19784 -0.00114 0.00274 0.00635 0.00887 2.20671 A22 1.78412 0.00431 0.00161 0.01423 0.01574 1.79987 A23 2.08480 -0.00362 -0.00324 -0.01423 -0.01736 2.06744 A24 1.33259 0.00378 -0.00692 -0.00948 -0.01622 1.31636 A25 1.99758 0.00422 0.00102 0.00756 0.00848 2.00607 A26 1.67613 -0.00041 0.00067 -0.00076 -0.00004 1.67609 A27 2.19817 -0.00123 0.00275 0.00622 0.00874 2.20691 A28 1.78529 0.00418 0.00154 0.01402 0.01546 1.80075 A29 2.08476 -0.00365 -0.00315 -0.01406 -0.01711 2.06765 A30 1.34112 0.00364 -0.00694 -0.00934 -0.01611 1.32501 A31 1.34553 0.00269 -0.00129 -0.00054 -0.00186 1.34366 A32 1.68182 0.01171 -0.00308 -0.00850 -0.01165 1.67018 A33 1.98482 -0.00450 0.00044 -0.00191 -0.00144 1.98338 A34 1.68751 0.01165 -0.00292 -0.00751 -0.01050 1.67701 A35 1.99210 -0.00460 0.00060 -0.00090 -0.00028 1.99182 A36 2.45047 -0.00958 0.00355 0.01233 0.01591 2.46637 D1 0.00119 0.00000 0.00003 0.00030 0.00033 0.00152 D2 3.01100 -0.00014 -0.00174 0.00770 0.00599 3.01700 D3 -3.00945 0.00012 0.00181 -0.00700 -0.00521 -3.01466 D4 0.00037 -0.00002 0.00004 0.00040 0.00045 0.00081 D5 0.05227 0.00012 0.00051 -0.00862 -0.00811 0.04416 D6 -3.11930 0.00000 -0.00026 -0.00229 -0.00256 -3.12186 D7 3.07459 -0.00067 -0.00119 -0.00224 -0.00342 3.07117 D8 -0.09698 -0.00079 -0.00196 0.00408 0.00213 -0.09484 D9 2.43395 0.00732 0.00312 0.02137 0.02452 2.45848 D10 0.57862 0.00164 0.00076 0.00385 0.00460 0.58322 D11 -0.77179 -0.00283 0.00880 0.01639 0.02526 -0.74652 D12 -0.58014 0.00827 0.00494 0.01427 0.01922 -0.56092 D13 -2.43547 0.00259 0.00258 -0.00325 -0.00070 -2.43618 D14 2.49731 -0.00188 0.01061 0.00929 0.01996 2.51727 D15 -0.05398 -0.00012 -0.00056 0.00820 0.00765 -0.04633 D16 3.11794 0.00000 0.00022 0.00196 0.00220 3.12014 D17 -3.07538 0.00066 0.00113 0.00172 0.00284 -3.07254 D18 0.09654 0.00078 0.00191 -0.00451 -0.00261 0.09393 D19 -2.43915 -0.00714 -0.00311 -0.02160 -0.02474 -2.46389 D20 -0.58121 -0.00162 -0.00083 -0.00436 -0.00517 -0.58639 D21 0.78198 0.00264 -0.00885 -0.01673 -0.02565 0.75633 D22 0.57401 -0.00810 -0.00491 -0.01440 -0.01933 0.55468 D23 2.43194 -0.00257 -0.00263 0.00284 0.00024 2.43218 D24 -2.48805 0.00169 -0.01065 -0.00953 -0.02024 -2.50829 D25 0.05397 0.00034 0.00056 -0.00856 -0.00801 0.04596 D26 -3.08918 0.00013 0.00078 -0.00958 -0.00880 -3.09798 D27 -3.11941 0.00022 -0.00027 -0.00213 -0.00239 -3.12180 D28 0.02063 0.00001 -0.00005 -0.00314 -0.00319 0.01744 D29 0.00025 0.00000 0.00001 0.00008 0.00009 0.00034 D30 3.14025 -0.00020 0.00023 -0.00093 -0.00070 3.13954 D31 -3.13983 0.00020 -0.00022 0.00107 0.00085 -3.13898 D32 0.00016 0.00000 0.00001 0.00005 0.00006 0.00022 D33 -0.05372 -0.00034 -0.00055 0.00859 0.00804 -0.04568 D34 3.11928 -0.00022 0.00027 0.00205 0.00232 3.12160 D35 3.08952 -0.00012 -0.00078 0.00964 0.00886 3.09838 D36 -0.02066 -0.00001 0.00005 0.00310 0.00314 -0.01752 D37 -0.61193 -0.00384 -0.00073 -0.00522 -0.00594 -0.61788 D38 1.05367 0.00584 -0.00323 -0.01113 -0.01434 1.03933 D39 -2.54840 -0.00018 -0.00086 -0.00417 -0.00504 -2.55344 D40 -2.64852 -0.00911 -0.00232 -0.01620 -0.01859 -2.66711 D41 -0.98292 0.00057 -0.00482 -0.02212 -0.02698 -1.00990 D42 1.69820 -0.00545 -0.00245 -0.01516 -0.01769 1.68051 D43 1.58013 -0.00511 0.00207 0.00193 0.00409 1.58423 D44 -3.03745 0.00457 -0.00044 -0.00399 -0.00430 -3.04175 D45 -0.35633 -0.00145 0.00193 0.00297 0.00499 -0.35134 D46 0.61240 0.00383 0.00075 0.00534 0.00608 0.61848 D47 -1.04609 -0.00594 0.00346 0.01250 0.01593 -1.03016 D48 2.54031 0.00029 0.00069 0.00310 0.00379 2.54410 D49 2.64889 0.00909 0.00232 0.01623 0.01861 2.66751 D50 0.99040 -0.00068 0.00504 0.02339 0.02846 1.01886 D51 -1.70638 0.00555 0.00226 0.01399 0.01632 -1.69006 D52 -1.57896 0.00514 -0.00199 -0.00156 -0.00365 -1.58260 D53 3.04574 -0.00463 0.00072 0.00560 0.00620 3.05194 D54 0.34896 0.00161 -0.00205 -0.00380 -0.00594 0.34302 Item Value Threshold Converged? Maximum Force 0.032477 0.000450 NO RMS Force 0.005750 0.000300 NO Maximum Displacement 0.044869 0.001800 NO RMS Displacement 0.010571 0.001200 NO Predicted change in Energy=-2.434508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488938 -0.749725 0.286112 2 6 0 0.489267 0.653324 0.286542 3 6 0 1.714889 1.358990 -0.092269 4 6 0 2.839748 0.684208 -0.384588 5 6 0 2.839651 -0.782427 -0.383826 6 6 0 1.714464 -1.456535 -0.091158 7 6 0 -0.639066 -1.544437 0.482983 8 6 0 -0.639308 1.447587 0.485011 9 1 0 1.674529 2.455576 -0.101337 10 1 0 3.762820 1.199105 -0.627246 11 1 0 3.762640 -1.297791 -0.625723 12 1 0 1.673618 -2.553139 -0.099202 13 1 0 -0.688357 -2.422298 -0.131643 14 1 0 -0.685726 2.328138 -0.125682 15 16 0 -2.187459 -0.042143 -0.584538 16 1 0 -1.422060 -1.384896 1.224510 17 1 0 -1.417471 1.292068 1.232711 18 8 0 -1.538613 -0.048669 -1.853740 19 8 0 -3.483286 -0.050102 -0.001089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403049 0.000000 3 C 2.468361 1.464107 0.000000 4 C 2.834133 2.444613 1.343909 0.000000 5 C 2.444532 2.834622 2.436342 1.466635 0.000000 6 C 1.464181 2.468860 2.815525 2.436215 1.343921 7 C 1.393814 2.478281 3.781786 4.221574 3.665173 8 C 2.478040 1.394247 2.425561 3.666440 4.222677 9 H 3.439433 2.191668 1.097366 2.139092 3.452821 10 H 3.917967 3.442243 2.122684 1.084465 2.199537 11 H 3.442230 3.918425 3.396520 2.199590 1.084446 12 H 2.191856 3.439897 3.912353 3.452784 2.139174 13 H 2.087592 3.319808 4.480544 4.707641 3.898668 14 H 3.320038 2.086993 2.589076 3.898527 4.708560 15 S 2.902034 2.899537 4.175382 5.083343 5.085286 16 H 2.221699 2.947422 4.370728 5.003338 4.594768 17 H 2.949468 2.222359 3.401724 4.594460 5.003979 18 O 3.030084 3.030825 3.958479 4.676063 4.676350 19 O 4.043577 4.044590 5.386545 6.377071 6.376701 6 7 8 9 10 6 C 0.000000 7 C 2.424143 0.000000 8 C 3.782346 2.992024 0.000000 9 H 3.912328 4.657709 2.591078 0.000000 10 H 3.396407 5.304360 4.547262 2.493243 0.000000 11 H 2.122731 4.545886 5.305467 4.327003 2.496897 12 H 1.097394 2.589387 4.657976 5.008715 4.327000 13 H 2.589959 1.072770 3.919015 5.420129 5.759615 14 H 4.481724 3.920393 1.072600 2.363818 4.616909 15 S 4.179585 2.407074 2.400000 4.624611 6.078515 16 H 3.402043 1.090135 3.030267 5.108420 6.081862 17 H 4.372238 3.035418 1.090311 3.562850 5.504862 18 O 3.958698 2.916638 2.918439 4.434687 5.582690 19 O 5.385422 3.249146 3.250780 5.735113 7.379610 11 12 13 14 15 11 H 0.000000 12 H 2.493419 0.000000 13 H 4.617360 2.365818 0.000000 14 H 5.760674 5.421630 4.750440 0.000000 15 S 6.081285 4.631259 2.849133 2.843234 0.000000 16 H 5.505640 3.563738 1.858406 4.018933 2.379385 17 H 6.082327 5.110229 4.023628 1.858527 2.382308 18 O 5.583155 4.434997 3.053304 3.059871 1.425453 19 O 7.379047 5.733103 3.668240 3.673947 1.421142 16 17 18 19 16 H 0.000000 17 H 2.676980 0.000000 18 O 3.357783 3.367259 0.000000 19 O 2.744525 2.755226 2.685901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689006 0.701696 -0.483027 2 6 0 0.688424 -0.701353 -0.483289 3 6 0 1.895978 -1.407772 -0.051553 4 6 0 3.007535 -0.733689 0.289247 5 6 0 3.008442 0.732945 0.288322 6 6 0 1.897467 1.407752 -0.052989 7 6 0 -0.428861 1.497121 -0.728766 8 6 0 -0.430997 -1.494902 -0.730477 9 1 0 1.854536 -2.504330 -0.044127 10 1 0 3.918861 -1.249159 0.571804 11 1 0 3.920402 1.247736 0.570002 12 1 0 1.857037 2.504384 -0.046845 13 1 0 -0.504206 2.375099 -0.116955 14 1 0 -0.504466 -2.375338 -0.122278 15 16 0 -2.023131 -0.004008 0.270696 16 1 0 -1.179033 1.337993 -1.503567 17 1 0 -1.175866 -1.338974 -1.511269 18 8 0 -1.429990 0.002267 1.566867 19 8 0 -3.292403 0.004722 -0.368456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2348532 0.6592727 0.5918086 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 336.6446510298 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000946 -0.000019 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) = 0.307301859104E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.011560545 -0.048003216 0.012071604 2 6 -0.011700250 0.047735387 0.012076878 3 6 -0.006857134 0.005283789 -0.003072832 4 6 0.008341551 -0.015472590 -0.002220846 5 6 0.008286897 0.015455568 -0.002227337 6 6 -0.006664663 -0.005187986 -0.003129371 7 6 -0.001476484 0.024654731 -0.006620901 8 6 -0.000964848 -0.024177115 -0.006193336 9 1 0.000812283 -0.003631358 0.000198530 10 1 0.002708849 -0.000839006 -0.000605631 11 1 0.002717421 0.000838412 -0.000605628 12 1 0.000806377 0.003646532 0.000204338 13 1 -0.002533211 -0.013766632 0.008163561 14 1 -0.002673791 0.013775953 0.007976573 15 16 0.018338857 -0.000369025 -0.006493447 16 1 0.007733380 -0.003445269 -0.000690081 17 1 0.007677220 0.003214158 -0.000938075 18 8 -0.018575772 0.000127680 0.000506416 19 8 0.005583861 0.000159987 -0.008400414 ------------------------------------------------------------------- Cartesian Forces: Max 0.048003216 RMS 0.012390295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033893239 RMS 0.005865024 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.31D-04 DEPred=-2.43D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.0363D+00 3.1120D-01 Trust test= 1.36D+00 RLast= 1.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.01235 0.01342 0.01681 0.02010 Eigenvalues --- 0.02097 0.02100 0.02103 0.02135 0.02184 Eigenvalues --- 0.02432 0.02803 0.04768 0.05114 0.05534 Eigenvalues --- 0.05580 0.06920 0.07902 0.08408 0.09401 Eigenvalues --- 0.11118 0.15255 0.15995 0.16000 0.16123 Eigenvalues --- 0.17248 0.18587 0.21984 0.22341 0.24317 Eigenvalues --- 0.24783 0.31712 0.31791 0.32601 0.32601 Eigenvalues --- 0.33797 0.34873 0.34922 0.34984 0.35158 Eigenvalues --- 0.39229 0.41719 0.42690 0.46109 0.46496 Eigenvalues --- 0.52721 0.92070 0.97491 100.953211000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.07442458D-04 EMin= 5.18349866D-03 Quartic linear search produced a step of 0.70007. Iteration 1 RMS(Cart)= 0.01068771 RMS(Int)= 0.00012034 Iteration 2 RMS(Cart)= 0.00010618 RMS(Int)= 0.00005389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005389 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65138 0.03389 -0.00074 -0.00001 -0.00074 2.65063 R2 2.76690 0.00406 -0.00136 -0.00275 -0.00412 2.76278 R3 2.63393 -0.01206 0.00357 -0.00350 0.00008 2.63401 R4 2.76676 0.00396 -0.00133 -0.00275 -0.00408 2.76268 R5 2.63475 -0.01222 0.00357 -0.00357 0.00001 2.63475 R6 2.53962 0.01245 0.00086 -0.00023 0.00063 2.54025 R7 2.07372 -0.00366 0.00054 0.00033 0.00088 2.07460 R8 2.77154 -0.01114 0.00168 -0.00144 0.00025 2.77179 R9 2.04934 0.00204 -0.00035 -0.00047 -0.00082 2.04852 R10 2.53964 0.01242 0.00086 -0.00022 0.00064 2.54028 R11 2.04931 0.00205 -0.00035 -0.00046 -0.00081 2.04849 R12 2.07377 -0.00368 0.00054 0.00034 0.00088 2.07465 R13 2.02724 0.00670 0.00020 -0.00212 -0.00193 2.02532 R14 4.54871 0.00338 0.00000 0.00000 0.00000 4.54871 R15 2.06006 -0.00653 0.00047 -0.00023 0.00024 2.06029 R16 2.02692 0.00688 0.00021 -0.00215 -0.00194 2.02498 R17 4.53534 0.00343 0.00000 0.00000 0.00000 4.53534 R18 2.06039 -0.00658 0.00052 -0.00021 0.00031 2.06070 R19 2.69372 -0.00891 -0.00181 -0.00251 -0.00432 2.68939 R20 2.68557 -0.00854 -0.00178 -0.00189 -0.00367 2.68190 A1 2.07444 -0.00534 0.00052 0.00052 0.00104 2.07547 A2 2.17769 -0.00219 -0.00186 0.00132 -0.00057 2.17712 A3 2.02476 0.00746 0.00172 -0.00190 -0.00015 2.02462 A4 2.07384 -0.00520 0.00050 0.00053 0.00102 2.07486 A5 2.17672 -0.00205 -0.00184 0.00135 -0.00052 2.17620 A6 2.02624 0.00718 0.00174 -0.00192 -0.00016 2.02608 A7 2.11174 0.00277 0.00021 -0.00091 -0.00071 2.11102 A8 2.04091 -0.00076 -0.00239 0.00257 0.00019 2.04109 A9 2.13026 -0.00201 0.00227 -0.00173 0.00054 2.13080 A10 2.09663 0.00247 -0.00048 0.00035 -0.00014 2.09649 A11 2.12083 0.00087 0.00127 -0.00191 -0.00063 2.12019 A12 2.06572 -0.00334 -0.00079 0.00157 0.00078 2.06650 A13 2.09644 0.00249 -0.00048 0.00035 -0.00014 2.09630 A14 2.06583 -0.00336 -0.00079 0.00157 0.00078 2.06661 A15 2.12092 0.00087 0.00127 -0.00191 -0.00064 2.12028 A16 2.11151 0.00279 0.00021 -0.00091 -0.00071 2.11080 A17 2.04106 -0.00079 -0.00240 0.00257 0.00017 2.04123 A18 2.13035 -0.00201 0.00228 -0.00173 0.00055 2.13089 A19 2.00737 0.00394 0.00600 -0.00047 0.00546 2.01283 A20 1.67307 -0.00073 0.00005 -0.00296 -0.00289 1.67019 A21 2.20671 -0.00154 0.00621 0.00206 0.00812 2.21483 A22 1.79987 0.00390 0.01102 0.00714 0.01808 1.81795 A23 2.06744 -0.00294 -0.01215 -0.00165 -0.01359 2.05384 A24 1.31636 0.00444 -0.01136 -0.00228 -0.01349 1.30288 A25 2.00607 0.00397 0.00594 -0.00042 0.00546 2.01153 A26 1.67609 -0.00077 -0.00003 -0.00303 -0.00304 1.67306 A27 2.20691 -0.00163 0.00612 0.00188 0.00786 2.21477 A28 1.80075 0.00377 0.01083 0.00707 0.01781 1.81857 A29 2.06765 -0.00297 -0.01198 -0.00156 -0.01334 2.05431 A30 1.32501 0.00430 -0.01128 -0.00192 -0.01305 1.31196 A31 1.34366 0.00187 -0.00131 0.00048 -0.00086 1.34280 A32 1.67018 0.01213 -0.00815 -0.00329 -0.01148 1.65869 A33 1.98338 -0.00422 -0.00101 -0.00370 -0.00470 1.97868 A34 1.67701 0.01206 -0.00735 -0.00255 -0.00995 1.66706 A35 1.99182 -0.00434 -0.00019 -0.00286 -0.00304 1.98878 A36 2.46637 -0.01021 0.01114 0.00806 0.01920 2.48557 D1 0.00152 0.00000 0.00023 0.00023 0.00046 0.00199 D2 3.01700 -0.00018 0.00420 -0.00039 0.00381 3.02081 D3 -3.01466 0.00016 -0.00365 0.00095 -0.00271 -3.01736 D4 0.00081 -0.00002 0.00031 0.00033 0.00064 0.00146 D5 0.04416 0.00022 -0.00568 0.00077 -0.00491 0.03924 D6 -3.12186 -0.00004 -0.00179 -0.00274 -0.00455 -3.12641 D7 3.07117 -0.00052 -0.00239 0.00032 -0.00206 3.06912 D8 -0.09484 -0.00078 0.00149 -0.00319 -0.00169 -0.09654 D9 2.45848 0.00711 0.01717 0.00839 0.02558 2.48406 D10 0.58322 0.00208 0.00322 0.00197 0.00517 0.58839 D11 -0.74652 -0.00302 0.01769 0.00714 0.02487 -0.72166 D12 -0.56092 0.00808 0.01346 0.00895 0.02242 -0.53850 D13 -2.43618 0.00304 -0.00049 0.00252 0.00201 -2.43417 D14 2.51727 -0.00206 0.01398 0.00769 0.02171 2.53897 D15 -0.04633 -0.00022 0.00535 -0.00109 0.00427 -0.04206 D16 3.12014 0.00004 0.00154 0.00235 0.00391 3.12405 D17 -3.07254 0.00051 0.00199 -0.00074 0.00124 -3.07130 D18 0.09393 0.00078 -0.00183 0.00271 0.00088 0.09481 D19 -2.46389 -0.00694 -0.01732 -0.00870 -0.02604 -2.48993 D20 -0.58639 -0.00205 -0.00362 -0.00238 -0.00598 -0.59237 D21 0.75633 0.00284 -0.01796 -0.00710 -0.02511 0.73122 D22 0.55468 -0.00791 -0.01353 -0.00915 -0.02270 0.53198 D23 2.43218 -0.00301 0.00017 -0.00283 -0.00264 2.42954 D24 -2.50829 0.00188 -0.01417 -0.00756 -0.02176 -2.53005 D25 0.04596 0.00042 -0.00561 0.00095 -0.00465 0.04131 D26 -3.09798 0.00028 -0.00616 0.00277 -0.00339 -3.10137 D27 -3.12180 0.00017 -0.00168 -0.00261 -0.00428 -3.12608 D28 0.01744 0.00003 -0.00223 -0.00079 -0.00302 0.01443 D29 0.00034 0.00000 0.00006 0.00006 0.00013 0.00047 D30 3.13954 -0.00013 -0.00049 0.00188 0.00138 3.14093 D31 -3.13898 0.00014 0.00060 -0.00170 -0.00110 -3.14007 D32 0.00022 0.00000 0.00004 0.00012 0.00016 0.00038 D33 -0.04568 -0.00042 0.00563 -0.00093 0.00470 -0.04098 D34 3.12160 -0.00017 0.00163 0.00270 0.00432 3.12592 D35 3.09838 -0.00028 0.00620 -0.00281 0.00340 3.10178 D36 -0.01752 -0.00002 0.00220 0.00083 0.00302 -0.01450 D37 -0.61788 -0.00379 -0.00416 -0.00176 -0.00592 -0.62379 D38 1.03933 0.00606 -0.01004 -0.00362 -0.01364 1.02569 D39 -2.55344 -0.00010 -0.00353 0.00088 -0.00265 -2.55609 D40 -2.66711 -0.00864 -0.01301 -0.00202 -0.01511 -2.68222 D41 -1.00990 0.00121 -0.01889 -0.00387 -0.02284 -1.03274 D42 1.68051 -0.00495 -0.01238 0.00063 -0.01185 1.66867 D43 1.58423 -0.00548 0.00286 0.00124 0.00422 1.58845 D44 -3.04175 0.00437 -0.00301 -0.00061 -0.00350 -3.04526 D45 -0.35134 -0.00179 0.00350 0.00389 0.00749 -0.34385 D46 0.61848 0.00378 0.00426 0.00187 0.00612 0.62460 D47 -1.03016 -0.00618 0.01115 0.00464 0.01578 -1.01438 D48 2.54410 0.00022 0.00265 -0.00178 0.00088 2.54498 D49 2.66751 0.00863 0.01303 0.00216 0.01526 2.68277 D50 1.01886 -0.00134 0.01992 0.00493 0.02493 1.04379 D51 -1.69006 0.00507 0.01143 -0.00149 0.01002 -1.68004 D52 -1.58260 0.00551 -0.00255 -0.00088 -0.00354 -1.58615 D53 3.05194 -0.00445 0.00434 0.00189 0.00612 3.05806 D54 0.34302 0.00195 -0.00416 -0.00453 -0.00878 0.33423 Item Value Threshold Converged? Maximum Force 0.033539 0.000450 NO RMS Force 0.005900 0.000300 NO Maximum Displacement 0.052220 0.001800 NO RMS Displacement 0.010676 0.001200 NO Predicted change in Energy=-1.203300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489017 -0.749408 0.284785 2 6 0 0.489434 0.653247 0.285246 3 6 0 1.712486 1.359106 -0.093163 4 6 0 2.836339 0.684256 -0.390688 5 6 0 2.836246 -0.782512 -0.389588 6 6 0 1.712031 -1.456561 -0.091542 7 6 0 -0.638919 -1.543424 0.485130 8 6 0 -0.638770 1.446979 0.487939 9 1 0 1.672400 2.456191 -0.098263 10 1 0 3.757807 1.199636 -0.636455 11 1 0 3.757678 -1.298472 -0.634210 12 1 0 1.671468 -2.553666 -0.095076 13 1 0 -0.683626 -2.434559 -0.108612 14 1 0 -0.680642 2.340949 -0.101407 15 16 0 -2.182357 -0.041448 -0.589987 16 1 0 -1.434824 -1.378610 1.211793 17 1 0 -1.429482 1.285792 1.221373 18 8 0 -1.510980 -0.049525 -1.844811 19 8 0 -3.476085 -0.051138 -0.006633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402655 0.000000 3 C 2.466892 1.461946 0.000000 4 C 2.832239 2.442501 1.344243 0.000000 5 C 2.442409 2.832725 2.436644 1.466768 0.000000 6 C 1.462003 2.467388 2.815668 2.436525 1.344259 7 C 1.393858 2.477600 3.779975 4.219838 3.663454 8 C 2.477355 1.394252 2.423594 3.664712 4.220950 9 H 3.438457 2.190227 1.097829 2.140099 3.453782 10 H 3.915667 3.439525 2.122248 1.084030 2.199802 11 H 3.439501 3.916123 3.396802 2.199858 1.084016 12 H 2.190395 3.438915 3.912987 3.453758 2.140194 13 H 2.090355 3.326521 4.487035 4.711340 3.898423 14 H 3.326793 2.089717 2.586725 3.898394 4.712490 15 S 2.898736 2.896050 4.168716 5.074808 5.076979 16 H 2.226298 2.947830 4.370762 5.006615 4.600195 17 H 2.949555 2.226811 3.406661 4.599762 5.006946 18 O 3.004164 3.005443 3.929790 4.642423 4.642555 19 O 4.036649 4.038155 5.377504 6.366710 6.366089 6 7 8 9 10 6 C 0.000000 7 C 2.422202 0.000000 8 C 3.780556 2.990404 0.000000 9 H 3.912959 4.656121 2.589141 0.000000 10 H 3.396692 5.302220 4.544814 2.493493 0.000000 11 H 2.122299 4.543456 5.303345 4.328177 2.498109 12 H 1.097860 2.587492 4.656421 5.009858 4.328184 13 H 2.587652 1.071751 3.927368 5.428665 5.763013 14 H 4.488437 3.928628 1.071571 2.355865 4.613969 15 S 4.173398 2.407074 2.400000 4.619432 6.068608 16 H 3.406972 1.090260 3.023510 5.106543 6.084964 17 H 4.371882 3.028450 1.090473 3.568325 5.510618 18 O 3.929567 2.901870 2.905512 4.411684 5.548031 19 O 5.375776 3.243187 3.246430 5.727302 7.368196 11 12 13 14 15 11 H 0.000000 12 H 2.493682 0.000000 13 H 4.614339 2.358142 0.000000 14 H 5.764369 5.430443 4.775514 0.000000 15 S 6.071744 4.626893 2.864419 2.858264 0.000000 16 H 5.511463 3.568993 1.850081 4.016018 2.364998 17 H 6.085083 5.107872 4.020718 1.850368 2.368420 18 O 5.548349 4.411379 3.063868 3.072993 1.423164 19 O 7.367294 5.724314 3.672728 3.680429 1.419200 16 17 18 19 16 H 0.000000 17 H 2.664424 0.000000 18 O 3.333931 3.345325 0.000000 19 O 2.722773 2.735684 2.690825 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685403 0.701357 -0.484062 2 6 0 0.685008 -0.701298 -0.484124 3 6 0 1.890597 -1.407755 -0.054288 4 6 0 3.001304 -0.733470 0.290179 5 6 0 3.002128 0.733297 0.288677 6 6 0 1.891880 1.407911 -0.056691 7 6 0 -0.432611 1.495969 -0.732006 8 6 0 -0.434117 -1.494434 -0.733994 9 1 0 1.849680 -2.504816 -0.050585 10 1 0 3.911284 -1.249313 0.574722 11 1 0 3.912731 1.248793 0.571795 12 1 0 1.851855 2.505040 -0.055169 13 1 0 -0.501785 2.387306 -0.140919 14 1 0 -0.501333 -2.388205 -0.146695 15 16 0 -2.020900 -0.004790 0.277481 16 1 0 -1.197264 1.331402 -1.491538 17 1 0 -1.193104 -1.333005 -1.500161 18 8 0 -1.403027 0.003268 1.559497 19 8 0 -3.288874 0.005478 -0.359909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2368901 0.6624231 0.5941488 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 336.9484756223 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 -0.001019 -0.000026 Ang= 0.12 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) = 0.305811726937E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.014545432 -0.049702740 0.012975817 2 6 -0.014625553 0.049422530 0.012994367 3 6 -0.005044464 0.005955819 -0.003461617 4 6 0.007946873 -0.015091993 -0.002127999 5 6 0.007890651 0.015071230 -0.002135051 6 6 -0.004837732 -0.005864317 -0.003515466 7 6 0.000003889 0.024083215 -0.005946284 8 6 0.000473712 -0.023605624 -0.005507316 9 1 0.000943899 -0.003807877 0.000056363 10 1 0.002916226 -0.000817237 -0.000661169 11 1 0.002923773 0.000816820 -0.000662222 12 1 0.000937697 0.003823454 0.000057225 13 1 -0.002306649 -0.013540835 0.007495495 14 1 -0.002457312 0.013554290 0.007310153 15 16 0.017488995 -0.000379782 -0.006860066 16 1 0.008256697 -0.003081067 -0.000023112 17 1 0.008199852 0.002857616 -0.000302499 18 8 -0.018644022 0.000138971 -0.001466868 19 8 0.004478901 0.000167527 -0.008219751 ------------------------------------------------------------------- Cartesian Forces: Max 0.049702740 RMS 0.012630458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035440191 RMS 0.006066236 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.49D-04 DEPred=-1.20D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 4.0363D+00 2.9556D-01 Trust test= 1.24D+00 RLast= 9.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01233 0.01346 0.01680 0.01952 Eigenvalues --- 0.02098 0.02101 0.02103 0.02135 0.02191 Eigenvalues --- 0.02289 0.02751 0.04744 0.05118 0.05449 Eigenvalues --- 0.05495 0.06679 0.07869 0.08441 0.09401 Eigenvalues --- 0.10917 0.14883 0.15995 0.16000 0.16087 Eigenvalues --- 0.17105 0.19063 0.21987 0.22310 0.24332 Eigenvalues --- 0.25066 0.31696 0.31823 0.32601 0.32601 Eigenvalues --- 0.33982 0.34873 0.34922 0.34984 0.35275 Eigenvalues --- 0.37838 0.41723 0.42655 0.46111 0.46496 Eigenvalues --- 0.52723 0.90440 0.97466 93.148961000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-6.65242299D-05 EMin= 5.64220539D-03 Quartic linear search produced a step of 0.30881. Iteration 1 RMS(Cart)= 0.00338151 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001116 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 2.65063 0.03544 -0.00023 0.00064 0.00041 2.65104 R2 2.76278 0.00598 -0.00127 -0.00021 -0.00148 2.76130 R3 2.63401 -0.01357 0.00003 0.00138 0.00140 2.63541 R4 2.76268 0.00587 -0.00126 -0.00021 -0.00147 2.76121 R5 2.63475 -0.01370 0.00000 0.00146 0.00146 2.63622 R6 2.54025 0.01220 0.00020 0.00127 0.00147 2.54172 R7 2.07460 -0.00384 0.00027 -0.00003 0.00024 2.07483 R8 2.77179 -0.01090 0.00008 -0.00221 -0.00214 2.76965 R9 2.04852 0.00224 -0.00025 0.00021 -0.00004 2.04848 R10 2.54028 0.01218 0.00020 0.00127 0.00147 2.54175 R11 2.04849 0.00225 -0.00025 0.00021 -0.00004 2.04845 R12 2.07465 -0.00386 0.00027 -0.00003 0.00024 2.07489 R13 2.02532 0.00720 -0.00059 0.00051 -0.00009 2.02523 R14 4.54871 0.00505 0.00000 0.00000 0.00000 4.54871 R15 2.06029 -0.00651 0.00007 0.00006 0.00013 2.06042 R16 2.02498 0.00738 -0.00060 0.00051 -0.00009 2.02488 R17 4.53534 0.00507 0.00000 0.00000 0.00000 4.53534 R18 2.06070 -0.00657 0.00009 0.00008 0.00017 2.06087 R19 2.68939 -0.00750 -0.00134 -0.00118 -0.00251 2.68688 R20 2.68190 -0.00746 -0.00113 -0.00074 -0.00187 2.68003 A1 2.07547 -0.00580 0.00032 -0.00030 0.00002 2.07549 A2 2.17712 -0.00206 -0.00018 0.00037 0.00019 2.17731 A3 2.02462 0.00779 -0.00005 0.00003 -0.00001 2.02461 A4 2.07486 -0.00566 0.00031 -0.00031 0.00000 2.07486 A5 2.17620 -0.00194 -0.00016 0.00040 0.00024 2.17644 A6 2.02608 0.00752 -0.00005 0.00002 -0.00003 2.02606 A7 2.11102 0.00294 -0.00022 0.00035 0.00013 2.11115 A8 2.04109 -0.00069 0.00006 0.00183 0.00189 2.04298 A9 2.13080 -0.00226 0.00017 -0.00216 -0.00200 2.12880 A10 2.09649 0.00275 -0.00004 -0.00003 -0.00007 2.09641 A11 2.12019 0.00082 -0.00020 -0.00088 -0.00108 2.11911 A12 2.06650 -0.00356 0.00024 0.00091 0.00115 2.06766 A13 2.09630 0.00277 -0.00004 -0.00003 -0.00007 2.09623 A14 2.06661 -0.00358 0.00024 0.00091 0.00115 2.06776 A15 2.12028 0.00081 -0.00020 -0.00089 -0.00108 2.11919 A16 2.11080 0.00297 -0.00022 0.00035 0.00012 2.11092 A17 2.04123 -0.00071 0.00005 0.00182 0.00188 2.04311 A18 2.13089 -0.00226 0.00017 -0.00216 -0.00199 2.12891 A19 2.01283 0.00378 0.00169 -0.00043 0.00123 2.01406 A20 1.67019 -0.00072 -0.00089 0.00120 0.00031 1.67050 A21 2.21483 -0.00176 0.00251 0.00086 0.00333 2.21816 A22 1.81795 0.00345 0.00558 0.00172 0.00728 1.82523 A23 2.05384 -0.00254 -0.00420 -0.00076 -0.00492 2.04893 A24 1.30288 0.00469 -0.00416 0.00244 -0.00170 1.30118 A25 2.01153 0.00381 0.00169 -0.00038 0.00128 2.01281 A26 1.67306 -0.00076 -0.00094 0.00112 0.00019 1.67324 A27 2.21477 -0.00186 0.00243 0.00072 0.00312 2.21789 A28 1.81857 0.00332 0.00550 0.00152 0.00701 1.82558 A29 2.05431 -0.00257 -0.00412 -0.00074 -0.00483 2.04948 A30 1.31196 0.00455 -0.00403 0.00254 -0.00146 1.31050 A31 1.34280 0.00139 -0.00027 0.00111 0.00083 1.34363 A32 1.65869 0.01261 -0.00355 0.00201 -0.00154 1.65715 A33 1.97868 -0.00411 -0.00145 -0.00480 -0.00626 1.97242 A34 1.66706 0.01252 -0.00307 0.00244 -0.00064 1.66642 A35 1.98878 -0.00424 -0.00094 -0.00423 -0.00518 1.98360 A36 2.48557 -0.01080 0.00593 0.00297 0.00891 2.49448 D1 0.00199 0.00000 0.00014 0.00022 0.00036 0.00235 D2 3.02081 -0.00020 0.00118 0.00131 0.00249 3.02330 D3 -3.01736 0.00017 -0.00084 -0.00086 -0.00169 -3.01906 D4 0.00146 -0.00002 0.00020 0.00024 0.00044 0.00189 D5 0.03924 0.00025 -0.00152 -0.00052 -0.00203 0.03721 D6 -3.12641 0.00000 -0.00140 -0.00002 -0.00142 -3.12783 D7 3.06912 -0.00050 -0.00064 0.00049 -0.00015 3.06897 D8 -0.09654 -0.00074 -0.00052 0.00099 0.00047 -0.09607 D9 2.48406 0.00681 0.00790 -0.00071 0.00720 2.49126 D10 0.58839 0.00228 0.00160 -0.00318 -0.00159 0.58679 D11 -0.72166 -0.00323 0.00768 -0.00706 0.00063 -0.72102 D12 -0.53850 0.00782 0.00692 -0.00173 0.00520 -0.53330 D13 -2.43417 0.00328 0.00062 -0.00420 -0.00359 -2.43776 D14 2.53897 -0.00222 0.00670 -0.00808 -0.00137 2.53761 D15 -0.04206 -0.00025 0.00132 0.00022 0.00154 -0.04052 D16 3.12405 0.00000 0.00121 -0.00028 0.00093 3.12498 D17 -3.07130 0.00049 0.00038 -0.00081 -0.00043 -3.07172 D18 0.09481 0.00074 0.00027 -0.00131 -0.00104 0.09377 D19 -2.48993 -0.00664 -0.00804 0.00067 -0.00737 -2.49730 D20 -0.59237 -0.00225 -0.00185 0.00290 0.00106 -0.59131 D21 0.73122 0.00304 -0.00775 0.00686 -0.00090 0.73033 D22 0.53198 -0.00764 -0.00701 0.00172 -0.00529 0.52669 D23 2.42954 -0.00325 -0.00082 0.00395 0.00314 2.43268 D24 -2.53005 0.00204 -0.00672 0.00791 0.00118 -2.52887 D25 0.04131 0.00045 -0.00144 -0.00037 -0.00181 0.03950 D26 -3.10137 0.00029 -0.00105 -0.00074 -0.00178 -3.10315 D27 -3.12608 0.00022 -0.00132 0.00022 -0.00110 -3.12719 D28 0.01443 0.00006 -0.00093 -0.00015 -0.00108 0.01335 D29 0.00047 0.00000 0.00004 0.00008 0.00011 0.00058 D30 3.14093 -0.00015 0.00043 -0.00030 0.00013 3.14106 D31 -3.14007 0.00016 -0.00034 0.00043 0.00010 -3.13998 D32 0.00038 0.00000 0.00005 0.00006 0.00011 0.00049 D33 -0.04098 -0.00045 0.00145 0.00037 0.00182 -0.03916 D34 3.12592 -0.00022 0.00133 -0.00022 0.00112 3.12704 D35 3.10178 -0.00029 0.00105 0.00075 0.00180 3.10358 D36 -0.01450 -0.00005 0.00093 0.00017 0.00110 -0.01340 D37 -0.62379 -0.00383 -0.00183 0.00318 0.00135 -0.62244 D38 1.02569 0.00630 -0.00421 0.00531 0.00110 1.02679 D39 -2.55609 -0.00007 -0.00082 0.00698 0.00616 -2.54993 D40 -2.68222 -0.00844 -0.00467 0.00280 -0.00188 -2.68410 D41 -1.03274 0.00169 -0.00705 0.00494 -0.00213 -1.03487 D42 1.66867 -0.00468 -0.00366 0.00661 0.00293 1.67159 D43 1.58845 -0.00585 0.00130 0.00355 0.00488 1.59332 D44 -3.04526 0.00429 -0.00108 0.00568 0.00463 -3.04063 D45 -0.34385 -0.00209 0.00231 0.00735 0.00968 -0.33417 D46 0.62460 0.00382 0.00189 -0.00312 -0.00123 0.62337 D47 -1.01438 -0.00644 0.00487 -0.00472 0.00015 -1.01423 D48 2.54498 0.00021 0.00027 -0.00760 -0.00732 2.53766 D49 2.68277 0.00844 0.00471 -0.00276 0.00197 2.68474 D50 1.04379 -0.00183 0.00770 -0.00436 0.00335 1.04714 D51 -1.68004 0.00483 0.00310 -0.00724 -0.00412 -1.68415 D52 -1.58615 0.00587 -0.00109 -0.00341 -0.00453 -1.59067 D53 3.05806 -0.00439 0.00189 -0.00501 -0.00315 3.05491 D54 0.33423 0.00226 -0.00271 -0.00789 -0.01061 0.32362 Item Value Threshold Converged? Maximum Force 0.034914 0.000450 NO RMS Force 0.006081 0.000300 NO Maximum Displacement 0.019789 0.001800 NO RMS Displacement 0.003381 0.001200 NO Predicted change in Energy=-4.204484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488575 -0.749453 0.281894 2 6 0 0.489052 0.653417 0.282397 3 6 0 1.712319 1.358859 -0.093077 4 6 0 2.837043 0.683661 -0.390036 5 6 0 2.836961 -0.781976 -0.388682 6 6 0 1.711855 -1.456290 -0.091098 7 6 0 -0.639953 -1.544069 0.481701 8 6 0 -0.639580 1.447900 0.485095 9 1 0 1.674529 2.456152 -0.097956 10 1 0 3.758055 1.200095 -0.635199 11 1 0 3.757973 -1.299059 -0.632418 12 1 0 1.673601 -2.553606 -0.094019 13 1 0 -0.682028 -2.438931 -0.106517 14 1 0 -0.678938 2.345697 -0.098487 15 16 0 -2.184238 -0.040990 -0.590654 16 1 0 -1.438271 -1.382110 1.206460 17 1 0 -1.432447 1.289299 1.216899 18 8 0 -1.513505 -0.049896 -1.844310 19 8 0 -3.471786 -0.051867 0.003839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402870 0.000000 3 C 2.466401 1.461169 0.000000 4 C 2.832068 2.442569 1.345020 0.000000 5 C 2.442468 2.832557 2.436263 1.465638 0.000000 6 C 1.461217 2.466902 2.815149 2.436145 1.345035 7 C 1.394601 2.478571 3.780283 4.220451 3.664326 8 C 2.478383 1.395027 2.423559 3.665627 4.221631 9 H 3.438994 2.190863 1.097955 2.139737 3.452715 10 H 3.915520 3.439073 2.122295 1.084007 2.199497 11 H 3.439041 3.915980 3.397075 2.199555 1.083995 12 H 2.191020 3.439454 3.912657 3.452698 2.139838 13 H 2.091772 3.329459 4.489575 4.713261 3.899795 14 H 3.329825 2.091193 2.586889 3.899934 4.714669 15 S 2.899515 2.896705 4.170171 5.077266 5.079596 16 H 2.228859 2.951581 4.373548 5.009443 4.602418 17 H 2.953146 2.229305 3.407409 4.601911 5.009583 18 O 3.003073 3.004624 3.931584 4.645458 4.645573 19 O 4.030930 4.032772 5.373499 6.363761 6.362973 6 7 8 9 10 6 C 0.000000 7 C 2.422149 0.000000 8 C 3.780947 2.991970 0.000000 9 H 3.912626 4.657745 2.590679 0.000000 10 H 3.396963 5.302864 4.544850 2.491464 0.000000 11 H 2.122345 4.543462 5.304064 4.327586 2.499155 12 H 1.097987 2.589044 4.658136 5.009760 4.327597 13 H 2.587759 1.071704 3.931826 5.432796 5.765098 14 H 4.491220 3.932991 1.071521 2.356058 4.613825 15 S 4.175185 2.407074 2.400000 4.622613 6.070678 16 H 3.407705 1.090330 3.027743 5.111094 6.087799 17 H 4.374443 3.032579 1.090564 3.569830 5.511764 18 O 3.931240 2.899305 2.904009 4.415154 5.551016 19 O 5.371364 3.236402 3.240725 5.725825 7.365214 11 12 13 14 15 11 H 0.000000 12 H 2.491660 0.000000 13 H 4.614054 2.358452 0.000000 14 H 5.766760 5.434854 4.784636 0.000000 15 S 6.074073 4.630638 2.870739 2.864338 0.000000 16 H 5.512651 3.570350 1.847345 4.021942 2.363195 17 H 6.087696 5.112139 4.026693 1.847699 2.366877 18 O 5.551358 4.414717 3.069001 3.079492 1.421835 19 O 7.364084 5.722175 3.673282 3.682225 1.418210 16 17 18 19 16 H 0.000000 17 H 2.671436 0.000000 18 O 3.329813 3.342307 0.000000 19 O 2.711278 2.725645 2.692680 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684813 0.701409 -0.481404 2 6 0 0.684528 -0.701461 -0.481418 3 6 0 1.890715 -1.407433 -0.055120 4 6 0 3.002481 -0.732741 0.288167 5 6 0 3.003273 0.732896 0.286320 6 6 0 1.891903 1.407714 -0.058060 7 6 0 -0.433977 1.496566 -0.728274 8 6 0 -0.435132 -1.495403 -0.730648 9 1 0 1.852142 -2.504704 -0.051450 10 1 0 3.912203 -1.249586 0.571623 11 1 0 3.913631 1.249566 0.568004 12 1 0 1.854173 2.505052 -0.057101 13 1 0 -0.499999 2.391661 -0.142617 14 1 0 -0.499246 -2.392971 -0.148909 15 16 0 -2.022394 -0.005290 0.279382 16 1 0 -1.201529 1.334781 -1.485578 17 1 0 -1.196766 -1.336634 -1.494870 18 8 0 -1.404414 0.003701 1.559864 19 8 0 -3.284077 0.006073 -0.368188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2370582 0.6625328 0.5941027 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 336.9591514491 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000021 -0.000013 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) = 0.305134812567E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 -0.015684989 -0.049885860 0.013265041 2 6 -0.015759764 0.049633831 0.013294167 3 6 -0.004066103 0.005886981 -0.003825085 4 6 0.007329586 -0.014217873 -0.001965989 5 6 0.007274538 0.014197588 -0.001976761 6 6 -0.003849762 -0.005799067 -0.003880249 7 6 0.000698793 0.024050860 -0.005761239 8 6 0.001169241 -0.023603860 -0.005342623 9 1 0.000788365 -0.003882310 0.000087304 10 1 0.002959784 -0.000845116 -0.000637049 11 1 0.002967512 0.000844866 -0.000638151 12 1 0.000781554 0.003898461 0.000084671 13 1 -0.002219692 -0.013289062 0.007247322 14 1 -0.002366200 0.013300854 0.007066246 15 16 0.017899861 -0.000392969 -0.006285842 16 1 0.008423267 -0.002773985 0.000008663 17 1 0.008365591 0.002554212 -0.000282058 18 8 -0.018427218 0.000146694 -0.002291932 19 8 0.003715637 0.000175757 -0.008166435 ------------------------------------------------------------------- Cartesian Forces: Max 0.049885860 RMS 0.012638237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035323179 RMS 0.006053226 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.77D-05 DEPred=-4.20D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 4.0363D+00 9.6389D-02 Trust test= 1.61D+00 RLast= 3.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.01135 0.01345 0.01679 0.01955 Eigenvalues --- 0.02095 0.02101 0.02103 0.02134 0.02194 Eigenvalues --- 0.02209 0.02740 0.04713 0.05112 0.05403 Eigenvalues --- 0.05493 0.06167 0.07840 0.08447 0.09397 Eigenvalues --- 0.09555 0.15080 0.15995 0.16000 0.16022 Eigenvalues --- 0.17127 0.19128 0.21988 0.22320 0.24341 Eigenvalues --- 0.24829 0.31699 0.32166 0.32601 0.32601 Eigenvalues --- 0.33903 0.34873 0.34938 0.34984 0.35253 Eigenvalues --- 0.41719 0.41736 0.43789 0.46112 0.46633 Eigenvalues --- 0.55959 0.89482 0.97444 56.174281000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.10595023D-04 EMin= 5.33327873D-03 Quartic linear search produced a step of 1.56772. Iteration 1 RMS(Cart)= 0.00787664 RMS(Int)= 0.00005962 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001906 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65104 0.03532 0.00064 0.00194 0.00256 2.65360 R2 2.76130 0.00628 -0.00233 0.00027 -0.00206 2.75925 R3 2.63541 -0.01453 0.00220 -0.00249 -0.00030 2.63512 R4 2.76121 0.00617 -0.00230 0.00025 -0.00205 2.75915 R5 2.63622 -0.01470 0.00229 -0.00261 -0.00032 2.63589 R6 2.54172 0.01155 0.00230 -0.00049 0.00181 2.54353 R7 2.07483 -0.00391 0.00037 0.00010 0.00047 2.07530 R8 2.76965 -0.01032 -0.00335 0.00107 -0.00228 2.76737 R9 2.04848 0.00226 -0.00007 0.00007 0.00000 2.04848 R10 2.54175 0.01153 0.00230 -0.00049 0.00181 2.54356 R11 2.04845 0.00226 -0.00006 0.00008 0.00001 2.04847 R12 2.07489 -0.00392 0.00038 0.00010 0.00048 2.07537 R13 2.02523 0.00721 -0.00014 -0.00047 -0.00061 2.02462 R14 4.54871 0.00507 0.00000 0.00000 0.00000 4.54871 R15 2.06042 -0.00657 0.00021 -0.00044 -0.00024 2.06019 R16 2.02488 0.00738 -0.00015 -0.00050 -0.00065 2.02423 R17 4.53534 0.00507 0.00000 0.00000 0.00000 4.53534 R18 2.06087 -0.00664 0.00027 -0.00044 -0.00017 2.06070 R19 2.68688 -0.00667 -0.00394 -0.00166 -0.00560 2.68128 R20 2.68003 -0.00680 -0.00293 -0.00106 -0.00399 2.67604 A1 2.07549 -0.00582 0.00003 0.00022 0.00025 2.07574 A2 2.17731 -0.00197 0.00030 -0.00010 0.00018 2.17749 A3 2.02461 0.00772 -0.00001 -0.00019 -0.00019 2.02441 A4 2.07486 -0.00567 0.00000 0.00024 0.00024 2.07510 A5 2.17644 -0.00184 0.00037 -0.00009 0.00026 2.17670 A6 2.02606 0.00745 -0.00004 -0.00022 -0.00025 2.02580 A7 2.11115 0.00293 0.00020 -0.00084 -0.00065 2.11050 A8 2.04298 -0.00084 0.00296 0.00083 0.00378 2.04676 A9 2.12880 -0.00209 -0.00313 0.00005 -0.00308 2.12572 A10 2.09641 0.00278 -0.00012 0.00062 0.00050 2.09692 A11 2.11911 0.00085 -0.00169 -0.00119 -0.00288 2.11623 A12 2.06766 -0.00363 0.00181 0.00057 0.00238 2.07004 A13 2.09623 0.00281 -0.00011 0.00063 0.00051 2.09674 A14 2.06776 -0.00365 0.00181 0.00057 0.00238 2.07014 A15 2.11919 0.00084 -0.00170 -0.00119 -0.00289 2.11631 A16 2.11092 0.00296 0.00019 -0.00084 -0.00065 2.11027 A17 2.04311 -0.00086 0.00294 0.00081 0.00376 2.04687 A18 2.12891 -0.00210 -0.00312 0.00006 -0.00306 2.12585 A19 2.01406 0.00370 0.00193 -0.00216 -0.00026 2.01380 A20 1.67050 -0.00072 0.00049 -0.00431 -0.00380 1.66670 A21 2.21816 -0.00188 0.00523 0.00029 0.00548 2.22365 A22 1.82523 0.00322 0.01142 0.00364 0.01505 1.84028 A23 2.04893 -0.00238 -0.00771 0.00223 -0.00543 2.04350 A24 1.30118 0.00468 -0.00266 -0.00346 -0.00608 1.29509 A25 2.01281 0.00373 0.00201 -0.00207 -0.00008 2.01272 A26 1.67324 -0.00074 0.00030 -0.00439 -0.00408 1.66917 A27 2.21789 -0.00197 0.00489 0.00019 0.00505 2.22294 A28 1.82558 0.00309 0.01099 0.00335 0.01434 1.83991 A29 2.04948 -0.00241 -0.00757 0.00232 -0.00522 2.04426 A30 1.31050 0.00454 -0.00229 -0.00309 -0.00535 1.30516 A31 1.34363 0.00115 0.00131 -0.00039 0.00089 1.34453 A32 1.65715 0.01268 -0.00242 -0.00240 -0.00482 1.65233 A33 1.97242 -0.00397 -0.00981 -0.00597 -0.01584 1.95658 A34 1.66642 0.01258 -0.00100 -0.00175 -0.00275 1.66367 A35 1.98360 -0.00411 -0.00812 -0.00498 -0.01318 1.97041 A36 2.49448 -0.01100 0.01397 0.01018 0.02419 2.51867 D1 0.00235 -0.00001 0.00056 0.00035 0.00091 0.00326 D2 3.02330 -0.00024 0.00390 -0.00035 0.00355 3.02685 D3 -3.01906 0.00021 -0.00265 0.00110 -0.00155 -3.02061 D4 0.00189 -0.00002 0.00069 0.00040 0.00109 0.00298 D5 0.03721 0.00028 -0.00319 -0.00081 -0.00400 0.03321 D6 -3.12783 0.00002 -0.00223 0.00092 -0.00129 -3.12912 D7 3.06897 -0.00048 -0.00023 -0.00150 -0.00173 3.06724 D8 -0.09607 -0.00074 0.00073 0.00024 0.00098 -0.09509 D9 2.49126 0.00666 0.01128 0.00753 0.01881 2.51007 D10 0.58679 0.00237 -0.00250 0.00628 0.00377 0.59056 D11 -0.72102 -0.00316 0.00099 0.01393 0.01493 -0.70610 D12 -0.53330 0.00768 0.00815 0.00824 0.01639 -0.51691 D13 -2.43776 0.00340 -0.00563 0.00699 0.00135 -2.43641 D14 2.53761 -0.00214 -0.00214 0.01463 0.01250 2.55011 D15 -0.04052 -0.00028 0.00242 0.00033 0.00275 -0.03777 D16 3.12498 -0.00002 0.00145 -0.00143 0.00002 3.12499 D17 -3.07172 0.00047 -0.00067 0.00097 0.00030 -3.07142 D18 0.09377 0.00074 -0.00163 -0.00080 -0.00243 0.09134 D19 -2.49730 -0.00648 -0.01156 -0.00769 -0.01925 -2.51654 D20 -0.59131 -0.00234 0.00166 -0.00680 -0.00512 -0.59643 D21 0.73033 0.00298 -0.00141 -0.01400 -0.01541 0.71491 D22 0.52669 -0.00750 -0.00830 -0.00834 -0.01664 0.51005 D23 2.43268 -0.00336 0.00492 -0.00745 -0.00251 2.43017 D24 -2.52887 0.00195 0.00185 -0.01465 -0.01281 -2.54168 D25 0.03950 0.00048 -0.00283 -0.00056 -0.00339 0.03611 D26 -3.10315 0.00033 -0.00280 -0.00118 -0.00398 -3.10713 D27 -3.12719 0.00022 -0.00173 0.00130 -0.00044 -3.12762 D28 0.01335 0.00007 -0.00170 0.00068 -0.00102 0.01232 D29 0.00058 0.00000 0.00018 0.00010 0.00028 0.00087 D30 3.14106 -0.00014 0.00020 -0.00047 -0.00026 3.14079 D31 -3.13998 0.00015 0.00015 0.00071 0.00086 -3.13912 D32 0.00049 0.00000 0.00017 0.00014 0.00031 0.00081 D33 -0.03916 -0.00047 0.00285 0.00058 0.00343 -0.03573 D34 3.12704 -0.00022 0.00175 -0.00125 0.00051 3.12755 D35 3.10358 -0.00032 0.00282 0.00117 0.00399 3.10757 D36 -0.01340 -0.00006 0.00172 -0.00067 0.00106 -0.01233 D37 -0.62244 -0.00381 0.00212 -0.00690 -0.00476 -0.62720 D38 1.02679 0.00635 0.00173 -0.00819 -0.00645 1.02034 D39 -2.54993 -0.00010 0.00965 -0.00185 0.00776 -2.54217 D40 -2.68410 -0.00831 -0.00295 -0.00401 -0.00696 -2.69106 D41 -1.03487 0.00186 -0.00334 -0.00530 -0.00865 -1.04352 D42 1.67159 -0.00460 0.00459 0.00103 0.00556 1.67715 D43 1.59332 -0.00596 0.00765 -0.00514 0.00255 1.59587 D44 -3.04063 0.00420 0.00725 -0.00643 0.00086 -3.03977 D45 -0.33417 -0.00225 0.01518 -0.00010 0.01507 -0.31910 D46 0.62337 0.00380 -0.00193 0.00703 0.00509 0.62845 D47 -1.01423 -0.00651 0.00023 0.00914 0.00936 -1.00488 D48 2.53766 0.00026 -0.01148 0.00079 -0.01065 2.52701 D49 2.68474 0.00830 0.00309 0.00415 0.00723 2.69197 D50 1.04714 -0.00201 0.00525 0.00625 0.01150 1.05864 D51 -1.68415 0.00476 -0.00646 -0.00209 -0.00850 -1.69266 D52 -1.59067 0.00598 -0.00709 0.00549 -0.00164 -1.59231 D53 3.05491 -0.00433 -0.00493 0.00760 0.00263 3.05755 D54 0.32362 0.00244 -0.01664 -0.00075 -0.01737 0.30625 Item Value Threshold Converged? Maximum Force 0.034796 0.000450 NO RMS Force 0.006068 0.000300 NO Maximum Displacement 0.032147 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-9.486242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486065 -0.749988 0.280822 2 6 0 0.486697 0.654237 0.281414 3 6 0 1.709185 1.359355 -0.092976 4 6 0 2.833679 0.682996 -0.392490 5 6 0 2.833651 -0.781432 -0.390484 6 6 0 1.708744 -1.456729 -0.090060 7 6 0 -0.642085 -1.544612 0.481626 8 6 0 -0.641082 1.449036 0.486425 9 1 0 1.675237 2.457018 -0.098902 10 1 0 3.752744 1.201617 -0.640330 11 1 0 3.752839 -1.300859 -0.636146 12 1 0 1.674416 -2.554428 -0.092988 13 1 0 -0.675739 -2.448040 -0.093303 14 1 0 -0.672345 2.355620 -0.083265 15 16 0 -2.179158 -0.039857 -0.598712 16 1 0 -1.448826 -1.380783 1.196380 17 1 0 -1.441731 1.288016 1.209039 18 8 0 -1.496493 -0.050674 -1.842519 19 8 0 -3.456581 -0.053659 0.012298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.466795 1.460082 0.000000 4 C 2.831622 2.441986 1.345977 0.000000 5 C 2.441884 2.832099 2.436371 1.464430 0.000000 6 C 1.460130 2.467300 2.816085 2.436261 1.345993 7 C 1.394443 2.479752 3.780432 4.219863 3.663844 8 C 2.479605 1.394855 2.422293 3.665142 4.221104 9 H 3.441396 2.192553 1.098204 2.139003 3.451739 10 H 3.915160 3.437485 2.121464 1.084009 2.199918 11 H 3.437456 3.915610 3.398278 2.199978 1.084003 12 H 2.192696 3.441858 3.913937 3.451740 2.139122 13 H 2.091205 3.334035 4.492674 4.712633 3.896372 14 H 3.334558 2.090711 2.581535 3.896856 4.714603 15 S 2.895044 2.891914 4.163265 5.068883 5.071641 16 H 2.231581 2.953763 4.375367 5.012339 4.606188 17 H 2.954902 2.231815 3.410074 4.605439 5.011983 18 O 2.988002 2.990156 3.914774 4.625067 4.625209 19 O 4.012660 4.015343 5.356569 6.346171 6.344990 6 7 8 9 10 6 C 0.000000 7 C 2.420938 0.000000 8 C 3.781201 2.993652 0.000000 9 H 3.913900 4.660476 2.593062 0.000000 10 H 3.398167 5.302366 4.542742 2.487009 0.000000 11 H 2.121517 4.541386 5.303643 4.327436 2.502479 12 H 1.098240 2.591542 4.661006 5.011449 4.327459 13 H 2.582337 1.071381 3.940112 5.439367 5.764607 14 H 4.494845 3.941044 1.071177 2.349822 4.606893 15 S 4.169176 2.407074 2.400000 4.619584 6.060566 16 H 3.410417 1.090204 3.027270 5.115295 6.090864 17 H 4.375702 3.031888 1.090476 3.576697 5.514545 18 O 3.914287 2.891973 2.899109 4.403248 5.528832 19 O 5.353472 3.219409 3.226441 5.714142 7.346837 11 12 13 14 15 11 H 0.000000 12 H 2.487227 0.000000 13 H 4.606844 2.352562 0.000000 14 H 5.766955 5.442055 4.803672 0.000000 15 S 6.064661 4.629131 2.883582 2.876540 0.000000 16 H 5.515602 3.576948 1.843905 4.025062 2.356655 17 H 6.090200 5.115664 4.030006 1.844393 2.361146 18 O 5.529357 4.402761 3.079083 3.092644 1.418874 19 O 7.345184 5.708946 3.671143 3.683169 1.416098 16 17 18 19 16 H 0.000000 17 H 2.668838 0.000000 18 O 3.317585 3.332731 0.000000 19 O 2.682236 2.700352 2.698573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679626 0.701995 -0.481937 2 6 0 0.679612 -0.702230 -0.481911 3 6 0 1.885477 -1.407744 -0.057672 4 6 0 2.997140 -0.731769 0.287172 5 6 0 2.997892 0.732658 0.284549 6 6 0 1.886496 1.408338 -0.061791 7 6 0 -0.439017 1.497047 -0.728924 8 6 0 -0.439244 -1.496602 -0.732415 9 1 0 1.850793 -2.505388 -0.052674 10 1 0 3.905085 -1.250702 0.572512 11 1 0 3.906543 1.251771 0.567280 12 1 0 1.852601 2.506054 -0.060729 13 1 0 -0.495663 2.400744 -0.156226 14 1 0 -0.494149 -2.402921 -0.164093 15 16 0 -2.019591 -0.006526 0.288455 16 1 0 -1.216011 1.333274 -1.475920 17 1 0 -1.209676 -1.335533 -1.487154 18 8 0 -1.388221 0.004526 1.559067 19 8 0 -3.271023 0.007593 -0.374155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2331802 0.6657126 0.5966582 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 337.1980226026 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000649 -0.000032 Ang= 0.07 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) = 0.303783175797E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.017103034 -0.049671958 0.013854471 2 6 -0.017126794 0.049431341 0.013901925 3 6 -0.002390774 0.005631678 -0.004408530 4 6 0.006531286 -0.012943631 -0.001775568 5 6 0.006475165 0.012921781 -0.001790487 6 6 -0.002167228 -0.005548122 -0.004457971 7 6 0.002218202 0.023619487 -0.005479813 8 6 0.002625984 -0.023201439 -0.005079855 9 1 0.000514208 -0.004044315 0.000204047 10 1 0.003095566 -0.001014411 -0.000617793 11 1 0.003102421 0.001014315 -0.000620655 12 1 0.000505076 0.004062811 0.000191526 13 1 -0.002415864 -0.013145473 0.006934072 14 1 -0.002552904 0.013162859 0.006758031 15 16 0.017375185 -0.000398416 -0.005462017 16 1 0.008571872 -0.002534602 0.000313393 17 1 0.008504823 0.002314945 -0.000011322 18 8 -0.018079107 0.000153976 -0.004289008 19 8 0.002315920 0.000189175 -0.008164447 ------------------------------------------------------------------- Cartesian Forces: Max 0.049671958 RMS 0.012564148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034892915 RMS 0.006058932 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.35D-04 DEPred=-9.49D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 4.0363D+00 2.1950D-01 Trust test= 1.42D+00 RLast= 7.32D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.01153 0.01348 0.01675 0.01789 Eigenvalues --- 0.02092 0.02101 0.02103 0.02134 0.02170 Eigenvalues --- 0.02211 0.02707 0.04515 0.04920 0.05154 Eigenvalues --- 0.05404 0.05894 0.07818 0.08471 0.08936 Eigenvalues --- 0.09402 0.15460 0.15996 0.16000 0.16220 Eigenvalues --- 0.17146 0.18675 0.21990 0.22299 0.24351 Eigenvalues --- 0.24626 0.31692 0.32206 0.32601 0.32601 Eigenvalues --- 0.33789 0.34873 0.34932 0.34984 0.35181 Eigenvalues --- 0.41504 0.41727 0.45392 0.46113 0.46762 Eigenvalues --- 0.55003 0.90872 0.97390 39.489241000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.45091792D-04 EMin= 6.11336292D-03 Quartic linear search produced a step of 0.74630. Iteration 1 RMS(Cart)= 0.00694510 RMS(Int)= 0.00008781 Iteration 2 RMS(Cart)= 0.00007665 RMS(Int)= 0.00003193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003193 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65360 0.03489 0.00191 0.00040 0.00228 2.65588 R2 2.75925 0.00702 -0.00153 0.00013 -0.00140 2.75784 R3 2.63512 -0.01531 -0.00022 -0.00042 -0.00066 2.63446 R4 2.75915 0.00690 -0.00153 0.00012 -0.00141 2.75775 R5 2.63589 -0.01546 -0.00024 -0.00038 -0.00064 2.63525 R6 2.54353 0.01069 0.00135 -0.00021 0.00114 2.54466 R7 2.07530 -0.00406 0.00035 -0.00054 -0.00019 2.07512 R8 2.76737 -0.00973 -0.00170 -0.00198 -0.00368 2.76369 R9 2.04848 0.00228 0.00000 0.00033 0.00033 2.04881 R10 2.54356 0.01066 0.00135 -0.00022 0.00113 2.54469 R11 2.04847 0.00229 0.00001 0.00033 0.00034 2.04881 R12 2.07537 -0.00408 0.00036 -0.00054 -0.00018 2.07519 R13 2.02462 0.00744 -0.00045 0.00120 0.00074 2.02536 R14 4.54871 0.00612 0.00000 0.00000 0.00000 4.54871 R15 2.06019 -0.00652 -0.00018 0.00004 -0.00013 2.06005 R16 2.02423 0.00762 -0.00049 0.00120 0.00071 2.02494 R17 4.53534 0.00608 0.00000 0.00000 0.00000 4.53534 R18 2.06070 -0.00659 -0.00012 0.00006 -0.00007 2.06063 R19 2.68128 -0.00494 -0.00418 -0.00075 -0.00493 2.67636 R20 2.67604 -0.00561 -0.00298 -0.00032 -0.00330 2.67274 A1 2.07574 -0.00598 0.00019 -0.00070 -0.00051 2.07522 A2 2.17749 -0.00189 0.00014 0.00040 0.00052 2.17801 A3 2.02441 0.00780 -0.00015 0.00033 0.00019 2.02461 A4 2.07510 -0.00582 0.00018 -0.00069 -0.00050 2.07460 A5 2.17670 -0.00178 0.00020 0.00042 0.00060 2.17730 A6 2.02580 0.00753 -0.00019 0.00030 0.00012 2.02593 A7 2.11050 0.00312 -0.00048 0.00077 0.00029 2.11079 A8 2.04676 -0.00123 0.00282 0.00050 0.00333 2.05008 A9 2.12572 -0.00189 -0.00230 -0.00133 -0.00363 2.12209 A10 2.09692 0.00274 0.00038 -0.00015 0.00022 2.09714 A11 2.11623 0.00108 -0.00215 -0.00038 -0.00253 2.11370 A12 2.07004 -0.00383 0.00178 0.00053 0.00231 2.07234 A13 2.09674 0.00277 0.00038 -0.00014 0.00024 2.09698 A14 2.07014 -0.00385 0.00177 0.00053 0.00230 2.07244 A15 2.11631 0.00108 -0.00216 -0.00038 -0.00254 2.11377 A16 2.11027 0.00315 -0.00048 0.00078 0.00029 2.11057 A17 2.04687 -0.00126 0.00280 0.00048 0.00329 2.05016 A18 2.12585 -0.00190 -0.00228 -0.00132 -0.00360 2.12225 A19 2.01380 0.00373 -0.00020 -0.00034 -0.00057 2.01323 A20 1.66670 -0.00049 -0.00284 0.00172 -0.00109 1.66561 A21 2.22365 -0.00200 0.00409 -0.00066 0.00341 2.22706 A22 1.84028 0.00279 0.01123 -0.00065 0.01059 1.85087 A23 2.04350 -0.00230 -0.00406 0.00066 -0.00337 2.04012 A24 1.29509 0.00462 -0.00454 0.00329 -0.00123 1.29387 A25 2.01272 0.00376 -0.00006 -0.00027 -0.00035 2.01237 A26 1.66917 -0.00050 -0.00304 0.00163 -0.00138 1.66779 A27 2.22294 -0.00209 0.00377 -0.00081 0.00295 2.22589 A28 1.83991 0.00266 0.01070 -0.00102 0.00969 1.84960 A29 2.04426 -0.00234 -0.00390 0.00069 -0.00319 2.04106 A30 1.30516 0.00447 -0.00399 0.00335 -0.00063 1.30453 A31 1.34453 0.00051 0.00067 0.00048 0.00112 1.34565 A32 1.65233 0.01292 -0.00360 0.00534 0.00174 1.65406 A33 1.95658 -0.00364 -0.01182 -0.00870 -0.02067 1.93591 A34 1.66367 0.01280 -0.00205 0.00566 0.00360 1.66727 A35 1.97041 -0.00382 -0.00984 -0.00801 -0.01801 1.95240 A36 2.51867 -0.01155 0.01805 0.00411 0.02226 2.54093 D1 0.00326 -0.00001 0.00068 0.00029 0.00097 0.00423 D2 3.02685 -0.00027 0.00265 0.00069 0.00334 3.03019 D3 -3.02061 0.00023 -0.00116 -0.00004 -0.00119 -3.02180 D4 0.00298 -0.00003 0.00081 0.00037 0.00118 0.00416 D5 0.03321 0.00034 -0.00299 0.00188 -0.00110 0.03210 D6 -3.12912 0.00001 -0.00097 -0.00110 -0.00206 -3.13119 D7 3.06724 -0.00043 -0.00129 0.00220 0.00090 3.06814 D8 -0.09509 -0.00076 0.00073 -0.00079 -0.00006 -0.09515 D9 2.51007 0.00642 0.01404 -0.00335 0.01068 2.52075 D10 0.59056 0.00247 0.00281 -0.00344 -0.00065 0.58991 D11 -0.70610 -0.00323 0.01114 -0.00900 0.00214 -0.70395 D12 -0.51691 0.00747 0.01223 -0.00360 0.00862 -0.50829 D13 -2.43641 0.00352 0.00100 -0.00370 -0.00271 -2.43913 D14 2.55011 -0.00218 0.00933 -0.00926 0.00008 2.55019 D15 -0.03777 -0.00034 0.00205 -0.00228 -0.00023 -0.03801 D16 3.12499 -0.00001 0.00001 0.00066 0.00067 3.12566 D17 -3.07142 0.00043 0.00023 -0.00267 -0.00244 -3.07386 D18 0.09134 0.00076 -0.00181 0.00027 -0.00154 0.08981 D19 -2.51654 -0.00624 -0.01436 0.00336 -0.01100 -2.52754 D20 -0.59643 -0.00243 -0.00382 0.00301 -0.00079 -0.59722 D21 0.71491 0.00304 -0.01150 0.00856 -0.00295 0.71197 D22 0.51005 -0.00729 -0.01242 0.00369 -0.00873 0.50132 D23 2.43017 -0.00348 -0.00188 0.00334 0.00148 2.43165 D24 -2.54168 0.00199 -0.00956 0.00889 -0.00068 -2.54236 D25 0.03611 0.00052 -0.00253 0.00212 -0.00041 0.03571 D26 -3.10713 0.00040 -0.00297 0.00327 0.00031 -3.10682 D27 -3.12762 0.00019 -0.00033 -0.00093 -0.00126 -3.12888 D28 0.01232 0.00007 -0.00076 0.00022 -0.00054 0.01178 D29 0.00087 0.00001 0.00021 0.00010 0.00031 0.00118 D30 3.14079 -0.00011 -0.00020 0.00125 0.00106 -3.14133 D31 -3.13912 0.00011 0.00064 -0.00102 -0.00038 -3.13950 D32 0.00081 0.00000 0.00023 0.00013 0.00036 0.00117 D33 -0.03573 -0.00051 0.00256 -0.00212 0.00044 -0.03529 D34 3.12755 -0.00018 0.00038 0.00098 0.00136 3.12891 D35 3.10757 -0.00039 0.00298 -0.00330 -0.00033 3.10724 D36 -0.01233 -0.00006 0.00079 -0.00020 0.00059 -0.01174 D37 -0.62720 -0.00371 -0.00355 0.00359 0.00006 -0.62714 D38 1.02034 0.00658 -0.00481 0.00824 0.00345 1.02379 D39 -2.54217 -0.00011 0.00579 0.01125 0.01696 -2.52521 D40 -2.69106 -0.00824 -0.00520 0.00350 -0.00168 -2.69274 D41 -1.04352 0.00205 -0.00646 0.00814 0.00170 -1.04181 D42 1.67715 -0.00464 0.00415 0.01115 0.01521 1.69237 D43 1.59587 -0.00610 0.00190 0.00210 0.00405 1.59992 D44 -3.03977 0.00419 0.00064 0.00675 0.00744 -3.03233 D45 -0.31910 -0.00250 0.01125 0.00976 0.02095 -0.29815 D46 0.62845 0.00371 0.00380 -0.00348 0.00029 0.62874 D47 -1.00488 -0.00676 0.00698 -0.00774 -0.00078 -1.00565 D48 2.52701 0.00030 -0.00795 -0.01199 -0.01986 2.50715 D49 2.69197 0.00824 0.00540 -0.00343 0.00194 2.69391 D50 1.05864 -0.00223 0.00859 -0.00770 0.00087 1.05952 D51 -1.69266 0.00483 -0.00634 -0.01194 -0.01820 -1.71086 D52 -1.59231 0.00612 -0.00122 -0.00193 -0.00320 -1.59551 D53 3.05755 -0.00435 0.00196 -0.00619 -0.00427 3.05328 D54 0.30625 0.00271 -0.01297 -0.01044 -0.02335 0.28290 Item Value Threshold Converged? Maximum Force 0.034260 0.000450 NO RMS Force 0.006055 0.000300 NO Maximum Displacement 0.047472 0.001800 NO RMS Displacement 0.006967 0.001200 NO Predicted change in Energy=-1.016923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483447 -0.750466 0.276902 2 6 0 0.484242 0.654966 0.277585 3 6 0 1.707331 1.358961 -0.094041 4 6 0 2.832823 0.681946 -0.391014 5 6 0 2.832852 -0.780532 -0.388304 6 6 0 1.706921 -1.456311 -0.090120 7 6 0 -0.644298 -1.545371 0.476444 8 6 0 -0.642653 1.450381 0.482757 9 1 0 1.677742 2.456648 -0.100542 10 1 0 3.751530 1.202767 -0.636316 11 1 0 3.751819 -1.302310 -0.630586 12 1 0 1.677049 -2.554044 -0.092473 13 1 0 -0.671643 -2.453899 -0.091475 14 1 0 -0.668051 2.362271 -0.079415 15 16 0 -2.179223 -0.038692 -0.604265 16 1 0 -1.454337 -1.384099 1.187935 17 1 0 -1.445977 1.291267 1.202766 18 8 0 -1.500834 -0.051092 -1.847425 19 8 0 -3.439521 -0.055557 0.037419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405432 0.000000 3 C 2.466815 1.459336 0.000000 4 C 2.831516 2.442045 1.346578 0.000000 5 C 2.441947 2.831965 2.435326 1.462480 0.000000 6 C 1.459387 2.467314 2.815274 2.435227 1.346592 7 C 1.394095 2.480853 3.780312 4.219454 3.663788 8 C 2.480767 1.394516 2.421462 3.665092 4.220764 9 H 3.443020 2.193964 1.098105 2.137324 3.449118 10 H 3.915285 3.436637 2.120662 1.084183 2.199763 11 H 3.436615 3.915707 3.398555 2.199823 1.084184 12 H 2.194087 3.443468 3.913122 3.449140 2.137461 13 H 2.090841 3.337261 4.494154 4.712167 3.894836 14 H 3.337970 2.090483 2.578621 3.895729 4.714758 15 S 2.893594 2.890133 4.161618 5.068076 5.071277 16 H 2.233042 2.957128 4.377669 5.014115 4.607473 17 H 2.957799 2.233066 3.410226 4.606466 5.013205 18 O 2.989859 2.992443 3.918537 4.630233 4.630545 19 O 3.991232 3.994802 5.339310 6.330068 6.328467 6 7 8 9 10 6 C 0.000000 7 C 2.420157 0.000000 8 C 3.781209 2.995759 0.000000 9 H 3.913081 4.662718 2.595581 0.000000 10 H 3.398448 5.302246 4.541198 2.481908 0.000000 11 H 2.120713 4.539872 5.303605 4.325796 2.505084 12 H 1.098142 2.594175 4.663403 5.010698 4.325837 13 H 2.579292 1.071775 3.946388 5.443634 5.764765 14 H 4.496907 3.947051 1.071553 2.347785 4.602965 15 S 4.168465 2.407074 2.400000 4.621324 6.059379 16 H 3.410599 1.090133 3.031564 5.120686 6.092685 17 H 4.377385 3.035909 1.090440 3.579712 5.513994 18 O 3.918220 2.892558 2.901835 4.409502 5.534101 19 O 5.335189 3.197743 3.207592 5.702332 7.331338 11 12 13 14 15 11 H 0.000000 12 H 2.482150 0.000000 13 H 4.602587 2.350826 0.000000 14 H 5.767859 5.447001 4.816186 0.000000 15 S 6.064213 4.632468 2.892918 2.885088 0.000000 16 H 5.515230 3.579636 1.842273 4.032333 2.355326 17 H 6.091379 5.120288 4.037439 1.842880 2.360466 18 O 5.535034 4.409486 3.089401 3.105433 1.416267 19 O 7.329120 5.695490 3.664670 3.679754 1.414354 16 17 18 19 16 H 0.000000 17 H 2.675420 0.000000 18 O 3.315491 3.332957 0.000000 19 O 2.651352 2.673236 2.703917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676266 0.702591 -0.478743 2 6 0 0.676514 -0.702841 -0.478845 3 6 0 1.883446 -1.407164 -0.058243 4 6 0 2.996413 -0.730470 0.283315 5 6 0 2.997148 0.732006 0.280036 6 6 0 1.884343 1.408105 -0.063278 7 6 0 -0.442256 1.497857 -0.723615 8 6 0 -0.441582 -1.497898 -0.728685 9 1 0 1.853172 -2.504837 -0.052503 10 1 0 3.904344 -1.251552 0.565428 11 1 0 3.905884 1.253523 0.558734 12 1 0 1.854849 2.505851 -0.062554 13 1 0 -0.491959 2.406626 -0.157604 14 1 0 -0.489853 -2.409549 -0.167625 15 16 0 -2.019857 -0.007780 0.295325 16 1 0 -1.223206 1.336613 -1.466923 17 1 0 -1.215351 -1.338762 -1.480360 18 8 0 -1.391810 0.004861 1.564659 19 8 0 -3.253430 0.009318 -0.396340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2287334 0.6671357 0.5979558 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 337.3001098651 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000104 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302157723821E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 -0.017702988 -0.048905774 0.013990135 2 6 -0.017691301 0.048695607 0.014063664 3 6 -0.001392603 0.005591092 -0.004672475 4 6 0.006206485 -0.011558612 -0.001661754 5 6 0.006152494 0.011535496 -0.001677819 6 6 -0.001163335 -0.005510977 -0.004715058 7 6 0.002991376 0.022911057 -0.005264551 8 6 0.003338383 -0.022540636 -0.004908784 9 1 0.000166163 -0.003989535 0.000262493 10 1 0.003152190 -0.001163537 -0.000638010 11 1 0.003158198 0.001163371 -0.000643653 12 1 0.000155132 0.004009376 0.000238135 13 1 -0.002564602 -0.012798907 0.006809270 14 1 -0.002683686 0.012820802 0.006643533 15 16 0.017502491 -0.000401159 -0.004333913 16 1 0.008552866 -0.002257781 0.000317958 17 1 0.008475486 0.002040737 -0.000028274 18 8 -0.017590057 0.000155422 -0.005521150 19 8 0.000937307 0.000203960 -0.008259749 ------------------------------------------------------------------- Cartesian Forces: Max 0.048905774 RMS 0.012370168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034314682 RMS 0.005987441 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.63D-04 DEPred=-1.02D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 4.0363D+00 2.0014D-01 Trust test= 1.60D+00 RLast= 6.67D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.01071 0.01348 0.01675 0.01856 Eigenvalues --- 0.02089 0.02101 0.02103 0.02131 0.02140 Eigenvalues --- 0.02200 0.02691 0.03762 0.04781 0.05144 Eigenvalues --- 0.05366 0.05898 0.07745 0.08467 0.08486 Eigenvalues --- 0.09393 0.15560 0.15996 0.16000 0.16772 Eigenvalues --- 0.17119 0.18647 0.21990 0.22301 0.24361 Eigenvalues --- 0.24735 0.31693 0.32090 0.32601 0.32601 Eigenvalues --- 0.33827 0.34873 0.34939 0.34984 0.35224 Eigenvalues --- 0.41726 0.42486 0.46112 0.46638 0.47036 Eigenvalues --- 0.53982 0.93996 0.97381 25.250241000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.15496766D-04 EMin= 5.97879366D-03 Quartic linear search produced a step of 1.42611. Iteration 1 RMS(Cart)= 0.01066528 RMS(Int)= 0.00021051 Iteration 2 RMS(Cart)= 0.00017998 RMS(Int)= 0.00010219 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010219 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65588 0.03431 0.00325 0.00216 0.00532 2.66120 R2 2.75784 0.00745 -0.00200 0.00223 0.00023 2.75807 R3 2.63446 -0.01546 -0.00094 -0.00268 -0.00367 2.63078 R4 2.75775 0.00732 -0.00201 0.00220 0.00020 2.75794 R5 2.63525 -0.01563 -0.00091 -0.00269 -0.00366 2.63159 R6 2.54466 0.01037 0.00162 -0.00011 0.00151 2.54617 R7 2.07512 -0.00399 -0.00027 0.00005 -0.00022 2.07490 R8 2.76369 -0.00865 -0.00526 0.00224 -0.00302 2.76067 R9 2.04881 0.00226 0.00047 0.00028 0.00075 2.04956 R10 2.54469 0.01034 0.00162 -0.00011 0.00150 2.54619 R11 2.04881 0.00226 0.00049 0.00028 0.00077 2.04958 R12 2.07519 -0.00401 -0.00026 0.00005 -0.00022 2.07497 R13 2.02536 0.00731 0.00106 -0.00019 0.00088 2.02624 R14 4.54871 0.00647 0.00000 0.00000 0.00000 4.54871 R15 2.06005 -0.00648 -0.00019 -0.00022 -0.00041 2.05964 R16 2.02494 0.00749 0.00101 -0.00020 0.00082 2.02576 R17 4.53534 0.00640 0.00000 0.00000 0.00000 4.53534 R18 2.06063 -0.00656 -0.00010 -0.00022 -0.00031 2.06032 R19 2.67636 -0.00358 -0.00703 -0.00026 -0.00728 2.66907 R20 2.67274 -0.00459 -0.00470 0.00022 -0.00448 2.66826 A1 2.07522 -0.00588 -0.00073 -0.00002 -0.00074 2.07448 A2 2.17801 -0.00185 0.00074 -0.00058 0.00015 2.17816 A3 2.02461 0.00766 0.00028 0.00043 0.00071 2.02532 A4 2.07460 -0.00572 -0.00072 0.00001 -0.00070 2.07390 A5 2.17730 -0.00175 0.00086 -0.00059 0.00024 2.17755 A6 2.02593 0.00740 0.00017 0.00043 0.00061 2.02653 A7 2.11079 0.00312 0.00041 -0.00050 -0.00009 2.11070 A8 2.05008 -0.00158 0.00474 -0.00044 0.00431 2.05439 A9 2.12209 -0.00155 -0.00518 0.00099 -0.00419 2.11790 A10 2.09714 0.00264 0.00032 0.00049 0.00079 2.09793 A11 2.11370 0.00131 -0.00361 0.00010 -0.00351 2.11019 A12 2.07234 -0.00395 0.00329 -0.00058 0.00272 2.07506 A13 2.09698 0.00266 0.00034 0.00049 0.00082 2.09780 A14 2.07244 -0.00396 0.00328 -0.00059 0.00270 2.07514 A15 2.11377 0.00130 -0.00362 0.00009 -0.00352 2.11024 A16 2.11057 0.00315 0.00042 -0.00049 -0.00008 2.11049 A17 2.05016 -0.00160 0.00469 -0.00045 0.00424 2.05440 A18 2.12225 -0.00155 -0.00513 0.00099 -0.00414 2.11811 A19 2.01323 0.00369 -0.00082 -0.00267 -0.00354 2.00969 A20 1.66561 -0.00035 -0.00155 -0.00368 -0.00516 1.66045 A21 2.22706 -0.00205 0.00487 -0.00240 0.00249 2.22956 A22 1.85087 0.00250 0.01510 -0.00229 0.01282 1.86369 A23 2.04012 -0.00227 -0.00481 0.00556 0.00073 2.04085 A24 1.29387 0.00446 -0.00175 0.00023 -0.00155 1.29231 A25 2.01237 0.00371 -0.00050 -0.00256 -0.00311 2.00926 A26 1.66779 -0.00035 -0.00197 -0.00374 -0.00565 1.66214 A27 2.22589 -0.00212 0.00421 -0.00241 0.00182 2.22771 A28 1.84960 0.00238 0.01381 -0.00259 0.01124 1.86084 A29 2.04106 -0.00229 -0.00455 0.00556 0.00099 2.04206 A30 1.30453 0.00429 -0.00090 0.00040 -0.00054 1.30399 A31 1.34565 0.00022 0.00160 -0.00097 0.00056 1.34621 A32 1.65406 0.01288 0.00248 0.00187 0.00433 1.65839 A33 1.93591 -0.00330 -0.02948 -0.00727 -0.03724 1.89867 A34 1.66727 0.01273 0.00513 0.00189 0.00701 1.67428 A35 1.95240 -0.00350 -0.02569 -0.00684 -0.03305 1.91935 A36 2.54093 -0.01187 0.03174 0.00731 0.03937 2.58029 D1 0.00423 -0.00002 0.00139 0.00027 0.00165 0.00588 D2 3.03019 -0.00034 0.00477 -0.00144 0.00330 3.03349 D3 -3.02180 0.00028 -0.00170 0.00195 0.00028 -3.02151 D4 0.00416 -0.00004 0.00168 0.00024 0.00193 0.00609 D5 0.03210 0.00035 -0.00157 0.00017 -0.00139 0.03071 D6 -3.13119 0.00006 -0.00294 0.00285 -0.00008 -3.13127 D7 3.06814 -0.00046 0.00128 -0.00143 -0.00016 3.06798 D8 -0.09515 -0.00075 -0.00009 0.00125 0.00114 -0.09401 D9 2.52075 0.00618 0.01523 0.00115 0.01636 2.53711 D10 0.58991 0.00248 -0.00093 0.00650 0.00551 0.59543 D11 -0.70395 -0.00315 0.00305 0.00877 0.01181 -0.69215 D12 -0.50829 0.00726 0.01230 0.00282 0.01511 -0.49318 D13 -2.43913 0.00357 -0.00387 0.00817 0.00426 -2.43486 D14 2.55019 -0.00206 0.00012 0.01044 0.01056 2.56075 D15 -0.03801 -0.00034 -0.00033 -0.00053 -0.00087 -0.03887 D16 3.12566 -0.00004 0.00095 -0.00326 -0.00232 3.12334 D17 -3.07386 0.00047 -0.00348 0.00110 -0.00236 -3.07622 D18 0.08981 0.00077 -0.00219 -0.00163 -0.00381 0.08600 D19 -2.52754 -0.00601 -0.01568 -0.00111 -0.01678 -2.54432 D20 -0.59722 -0.00243 -0.00113 -0.00682 -0.00788 -0.60510 D21 0.71197 0.00295 -0.00420 -0.00894 -0.01313 0.69884 D22 0.50132 -0.00709 -0.01245 -0.00280 -0.01525 0.48607 D23 2.43165 -0.00352 0.00211 -0.00851 -0.00635 2.42529 D24 -2.54236 0.00187 -0.00096 -0.01063 -0.01159 -2.55395 D25 0.03571 0.00052 -0.00058 0.00036 -0.00022 0.03549 D26 -3.10682 0.00039 0.00044 -0.00143 -0.00099 -3.10781 D27 -3.12888 0.00021 -0.00179 0.00318 0.00139 -3.12749 D28 0.01178 0.00008 -0.00077 0.00139 0.00062 0.01240 D29 0.00118 0.00001 0.00044 0.00010 0.00055 0.00173 D30 -3.14133 -0.00012 0.00151 -0.00163 -0.00013 -3.14146 D31 -3.13950 0.00013 -0.00055 0.00185 0.00131 -3.13819 D32 0.00117 0.00000 0.00052 0.00011 0.00064 0.00181 D33 -0.03529 -0.00051 0.00063 -0.00037 0.00025 -0.03504 D34 3.12891 -0.00021 0.00194 -0.00315 -0.00121 3.12770 D35 3.10724 -0.00037 -0.00047 0.00140 0.00093 3.10818 D36 -0.01174 -0.00007 0.00084 -0.00137 -0.00053 -0.01227 D37 -0.62714 -0.00361 0.00009 -0.00714 -0.00698 -0.63413 D38 1.02379 0.00661 0.00491 -0.00568 -0.00070 1.02309 D39 -2.52521 -0.00028 0.02418 -0.00028 0.02361 -2.50160 D40 -2.69274 -0.00810 -0.00240 -0.00229 -0.00458 -2.69732 D41 -1.04181 0.00212 0.00243 -0.00083 0.00171 -1.04011 D42 1.69237 -0.00477 0.02170 0.00458 0.02602 1.71839 D43 1.59992 -0.00609 0.00578 -0.00862 -0.00273 1.59719 D44 -3.03233 0.00414 0.01061 -0.00716 0.00356 -3.02878 D45 -0.29815 -0.00276 0.02987 -0.00175 0.02787 -0.27028 D46 0.62874 0.00362 0.00041 0.00722 0.00756 0.63630 D47 -1.00565 -0.00682 -0.00111 0.00579 0.00462 -1.00104 D48 2.50715 0.00052 -0.02832 -0.00022 -0.02827 2.47888 D49 2.69391 0.00810 0.00277 0.00237 0.00503 2.69894 D50 1.05952 -0.00233 0.00124 0.00094 0.00209 1.06160 D51 -1.71086 0.00500 -0.02596 -0.00508 -0.03080 -1.74166 D52 -1.59551 0.00610 -0.00456 0.00875 0.00408 -1.59143 D53 3.05328 -0.00434 -0.00609 0.00733 0.00114 3.05442 D54 0.28290 0.00300 -0.03329 0.00131 -0.03175 0.25115 Item Value Threshold Converged? Maximum Force 0.033650 0.000450 NO RMS Force 0.005975 0.000300 NO Maximum Displacement 0.064919 0.001800 NO RMS Displacement 0.010752 0.001200 NO Predicted change in Energy=-1.931486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477797 -0.751688 0.275893 2 6 0 0.478871 0.656559 0.276723 3 6 0 1.702658 1.359506 -0.094997 4 6 0 2.828448 0.681013 -0.391088 5 6 0 2.828596 -0.779866 -0.387164 6 6 0 1.702340 -1.456849 -0.089352 7 6 0 -0.648471 -1.545455 0.474735 8 6 0 -0.645775 1.451348 0.483507 9 1 0 1.677921 2.457171 -0.105110 10 1 0 3.745968 1.204476 -0.636966 11 1 0 3.746634 -1.304531 -0.628561 12 1 0 1.677530 -2.554588 -0.093327 13 1 0 -0.664968 -2.460936 -0.083224 14 1 0 -0.661152 2.370486 -0.067944 15 16 0 -2.171425 -0.036791 -0.620050 16 1 0 -1.464790 -1.381155 1.177971 17 1 0 -1.454440 1.288188 1.196346 18 8 0 -1.491355 -0.051380 -1.857873 19 8 0 -3.405168 -0.058676 0.066312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408248 0.000000 3 C 2.468802 1.459440 0.000000 4 C 2.832499 2.442761 1.347378 0.000000 5 C 2.442682 2.832891 2.435162 1.460884 0.000000 6 C 1.459507 2.469288 2.816361 2.435080 1.347387 7 C 1.392151 2.481729 3.780371 4.218504 3.663195 8 C 2.481710 1.392580 2.420380 3.664500 4.219910 9 H 3.447061 2.196752 1.097990 2.135470 3.447029 10 H 3.916736 3.436417 2.119641 1.084579 2.200359 11 H 3.436418 3.917103 3.399945 2.200419 1.084592 12 H 2.196846 3.447491 3.914176 3.447084 2.135634 13 H 2.087200 3.340165 4.494615 4.708563 3.888877 14 H 3.341168 2.087102 2.571072 3.890508 4.712214 15 S 2.886549 2.882534 4.151366 5.056321 5.060297 16 H 2.232402 2.956746 4.377716 5.014616 4.609161 17 H 2.956665 2.232118 3.411732 4.607791 5.012858 18 O 2.986796 2.989894 3.911528 4.620449 4.621218 19 O 3.949887 3.954945 5.303503 6.293990 6.291706 6 7 8 9 10 6 C 0.000000 7 C 2.419165 0.000000 8 C 3.781458 2.996817 0.000000 9 H 3.914127 4.665762 2.599560 0.000000 10 H 3.399844 5.301801 4.539142 2.475668 0.000000 11 H 2.119690 4.537869 5.303285 4.324809 2.509021 12 H 1.098027 2.598332 4.666692 5.011773 4.324874 13 H 2.571453 1.072238 3.953166 5.447694 5.761789 14 H 4.498338 3.953386 1.071984 2.340974 4.594135 15 S 4.159838 2.407075 2.400000 4.615459 6.046202 16 H 3.412118 1.089914 3.029215 5.124029 6.093561 17 H 4.376472 3.033124 1.090275 3.587756 5.514733 18 O 3.911866 2.895474 2.907792 4.405600 5.522440 19 O 5.297712 3.158591 3.173085 5.674210 7.295813 11 12 13 14 15 11 H 0.000000 12 H 2.475946 0.000000 13 H 4.593135 2.344391 0.000000 14 H 5.766162 5.452196 4.831448 0.000000 15 S 6.052327 4.629384 2.904148 2.894948 0.000000 16 H 5.516192 3.587105 1.842893 4.033975 2.353620 17 H 6.091276 5.122443 4.039368 1.843666 2.359858 18 O 5.524322 4.406984 3.104553 3.123863 1.412413 19 O 7.292687 5.664705 3.647179 3.667216 1.411982 16 17 18 19 16 H 0.000000 17 H 2.669427 0.000000 18 O 3.314416 3.335275 0.000000 19 O 2.598038 2.626092 2.713893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667599 0.704086 -0.479559 2 6 0 0.668251 -0.704162 -0.480096 3 6 0 1.876128 -1.407424 -0.060074 4 6 0 2.989526 -0.729229 0.280254 5 6 0 2.990301 0.731648 0.276080 6 6 0 1.876942 1.408930 -0.066225 7 6 0 -0.449654 1.498170 -0.722992 8 6 0 -0.447579 -1.498635 -0.731121 9 1 0 1.850656 -2.505078 -0.050754 10 1 0 3.896419 -1.252935 0.562371 11 1 0 3.898227 1.256070 0.553555 12 1 0 1.852349 2.506678 -0.063430 13 1 0 -0.487941 2.413762 -0.166286 14 1 0 -0.485082 -2.417664 -0.180549 15 16 0 -2.015259 -0.009807 0.310881 16 1 0 -1.237533 1.333995 -1.457979 17 1 0 -1.227323 -1.335355 -1.475458 18 8 0 -1.384745 0.004803 1.574665 19 8 0 -3.220843 0.012337 -0.423810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2159792 0.6715745 0.6022119 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 337.5919527282 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000305 -0.000037 Ang= -0.04 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) = 0.299351632081E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.017112649 -0.047027927 0.014005529 2 6 -0.017057355 0.046862728 0.014115043 3 6 -0.000252598 0.004898018 -0.005025605 4 6 0.005531184 -0.009955640 -0.001493964 5 6 0.005482682 0.009931083 -0.001512369 6 6 -0.000021520 -0.004822833 -0.005055429 7 6 0.004205818 0.021571481 -0.005108949 8 6 0.004436275 -0.021283865 -0.004816567 9 1 -0.000263541 -0.003985621 0.000451328 10 1 0.003157579 -0.001445884 -0.000615075 11 1 0.003161505 0.001445988 -0.000626420 12 1 -0.000277759 0.004007896 0.000406066 13 1 -0.003122231 -0.012628098 0.006879481 14 1 -0.003203583 0.012655821 0.006732866 15 16 0.016545421 -0.000359816 -0.002933206 16 1 0.008332843 -0.002240724 0.000395668 17 1 0.008236905 0.002019934 0.000010235 18 8 -0.016917297 0.000136205 -0.007220299 19 8 -0.000861676 0.000221255 -0.008588334 ------------------------------------------------------------------- Cartesian Forces: Max 0.047027927 RMS 0.011909441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032893866 RMS 0.005831312 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.81D-04 DEPred=-1.93D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.0363D+00 3.2175D-01 Trust test= 1.45D+00 RLast= 1.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.01105 0.01352 0.01670 0.01770 Eigenvalues --- 0.02083 0.02101 0.02103 0.02124 0.02138 Eigenvalues --- 0.02215 0.02666 0.03258 0.04739 0.05147 Eigenvalues --- 0.05340 0.05635 0.07631 0.08283 0.08494 Eigenvalues --- 0.09353 0.15441 0.15997 0.16000 0.16752 Eigenvalues --- 0.17128 0.19256 0.21990 0.22265 0.24368 Eigenvalues --- 0.25320 0.31686 0.31967 0.32601 0.32601 Eigenvalues --- 0.33878 0.34873 0.34932 0.34984 0.35216 Eigenvalues --- 0.41729 0.41967 0.45783 0.46112 0.46806 Eigenvalues --- 0.53716 0.95295 0.97310 18.125101000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.60965578D-04 EMin= 6.21562044D-03 Quartic linear search produced a step of 0.84735. Iteration 1 RMS(Cart)= 0.00998590 RMS(Int)= 0.00023903 Iteration 2 RMS(Cart)= 0.00019441 RMS(Int)= 0.00012716 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012716 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66120 0.03289 0.00451 0.00005 0.00445 2.66565 R2 2.75807 0.00740 0.00019 0.00122 0.00142 2.75949 R3 2.63078 -0.01460 -0.00311 -0.00048 -0.00365 2.62713 R4 2.75794 0.00728 0.00017 0.00119 0.00136 2.75930 R5 2.63159 -0.01479 -0.00310 -0.00055 -0.00372 2.62787 R6 2.54617 0.00950 0.00128 -0.00193 -0.00065 2.54552 R7 2.07490 -0.00398 -0.00018 -0.00068 -0.00087 2.07403 R8 2.76067 -0.00786 -0.00256 0.00040 -0.00216 2.75851 R9 2.04956 0.00211 0.00064 0.00009 0.00073 2.05029 R10 2.54619 0.00947 0.00127 -0.00193 -0.00066 2.54553 R11 2.04958 0.00212 0.00065 0.00010 0.00075 2.05033 R12 2.07497 -0.00400 -0.00018 -0.00069 -0.00087 2.07410 R13 2.02624 0.00725 0.00074 0.00102 0.00177 2.02800 R14 4.54871 0.00771 0.00000 0.00000 0.00000 4.54871 R15 2.05964 -0.00632 -0.00035 0.00011 -0.00024 2.05940 R16 2.02576 0.00743 0.00069 0.00102 0.00171 2.02747 R17 4.53534 0.00754 0.00000 0.00000 0.00000 4.53534 R18 2.06032 -0.00640 -0.00027 0.00010 -0.00017 2.06015 R19 2.66907 -0.00182 -0.00617 0.00137 -0.00480 2.66427 R20 2.66826 -0.00343 -0.00380 0.00137 -0.00243 2.66583 A1 2.07448 -0.00579 -0.00063 -0.00068 -0.00130 2.07319 A2 2.17816 -0.00181 0.00013 -0.00039 -0.00028 2.17788 A3 2.02532 0.00753 0.00060 0.00098 0.00159 2.02691 A4 2.07390 -0.00563 -0.00059 -0.00064 -0.00122 2.07267 A5 2.17755 -0.00173 0.00021 -0.00041 -0.00022 2.17733 A6 2.02653 0.00728 0.00051 0.00095 0.00147 2.02800 A7 2.11070 0.00325 -0.00008 0.00067 0.00059 2.11129 A8 2.05439 -0.00210 0.00365 -0.00190 0.00175 2.05614 A9 2.11790 -0.00115 -0.00355 0.00118 -0.00237 2.11553 A10 2.09793 0.00242 0.00067 -0.00010 0.00056 2.09849 A11 2.11019 0.00168 -0.00297 0.00132 -0.00165 2.10854 A12 2.07506 -0.00410 0.00230 -0.00121 0.00110 2.07616 A13 2.09780 0.00245 0.00070 -0.00010 0.00059 2.09839 A14 2.07514 -0.00412 0.00229 -0.00122 0.00108 2.07621 A15 2.11024 0.00167 -0.00299 0.00132 -0.00166 2.10858 A16 2.11049 0.00328 -0.00007 0.00068 0.00061 2.11110 A17 2.05440 -0.00213 0.00360 -0.00191 0.00169 2.05608 A18 2.11811 -0.00116 -0.00351 0.00118 -0.00233 2.11578 A19 2.00969 0.00382 -0.00300 0.00061 -0.00243 2.00725 A20 1.66045 -0.00004 -0.00437 0.00109 -0.00321 1.65724 A21 2.22956 -0.00199 0.00211 -0.00380 -0.00165 2.22791 A22 1.86369 0.00220 0.01086 -0.00657 0.00432 1.86801 A23 2.04085 -0.00246 0.00062 0.00309 0.00369 2.04455 A24 1.29231 0.00417 -0.00132 0.00525 0.00388 1.29619 A25 2.00926 0.00381 -0.00263 0.00059 -0.00208 2.00718 A26 1.66214 -0.00001 -0.00478 0.00113 -0.00359 1.65855 A27 2.22771 -0.00204 0.00154 -0.00372 -0.00214 2.22557 A28 1.86084 0.00209 0.00952 -0.00671 0.00283 1.86367 A29 2.04206 -0.00248 0.00084 0.00306 0.00389 2.04594 A30 1.30399 0.00397 -0.00046 0.00491 0.00440 1.30839 A31 1.34621 -0.00029 0.00048 -0.00064 -0.00024 1.34597 A32 1.65839 0.01274 0.00367 0.00697 0.01061 1.66900 A33 1.89867 -0.00265 -0.03156 -0.00497 -0.03713 1.86153 A34 1.67428 0.01255 0.00594 0.00625 0.01217 1.68645 A35 1.91935 -0.00291 -0.02801 -0.00566 -0.03429 1.88506 A36 2.58029 -0.01242 0.03336 -0.00119 0.03255 2.61284 D1 0.00588 -0.00003 0.00140 -0.00001 0.00138 0.00727 D2 3.03349 -0.00042 0.00280 -0.00103 0.00175 3.03524 D3 -3.02151 0.00033 0.00024 0.00094 0.00121 -3.02031 D4 0.00609 -0.00006 0.00164 -0.00007 0.00157 0.00766 D5 0.03071 0.00037 -0.00118 0.00290 0.00172 0.03244 D6 -3.13127 0.00005 -0.00007 -0.00011 -0.00017 -3.13145 D7 3.06798 -0.00047 -0.00014 0.00195 0.00179 3.06976 D8 -0.09401 -0.00079 0.00097 -0.00106 -0.00011 -0.09412 D9 2.53711 0.00594 0.01386 -0.00719 0.00665 2.54376 D10 0.59543 0.00239 0.00467 -0.00046 0.00413 0.59956 D11 -0.69215 -0.00315 0.01001 -0.00848 0.00150 -0.69065 D12 -0.49318 0.00705 0.01280 -0.00616 0.00664 -0.48654 D13 -2.43486 0.00350 0.00361 0.00057 0.00413 -2.43074 D14 2.56075 -0.00204 0.00895 -0.00745 0.00149 2.56224 D15 -0.03887 -0.00036 -0.00074 -0.00288 -0.00362 -0.04249 D16 3.12334 -0.00003 -0.00196 0.00007 -0.00190 3.12144 D17 -3.07622 0.00049 -0.00200 -0.00187 -0.00386 -3.08008 D18 0.08600 0.00082 -0.00323 0.00107 -0.00214 0.08386 D19 -2.54432 -0.00577 -0.01422 0.00741 -0.00678 -2.55110 D20 -0.60510 -0.00232 -0.00668 0.00054 -0.00606 -0.61116 D21 0.69884 0.00294 -0.01112 0.00808 -0.00301 0.69583 D22 0.48607 -0.00689 -0.01292 0.00633 -0.00659 0.47949 D23 2.42529 -0.00345 -0.00538 -0.00053 -0.00586 2.41943 D24 -2.55395 0.00182 -0.00982 0.00700 -0.00281 -2.55676 D25 0.03549 0.00054 -0.00018 0.00293 0.00275 0.03824 D26 -3.10781 0.00042 -0.00084 0.00395 0.00312 -3.10469 D27 -3.12749 0.00019 0.00118 -0.00016 0.00102 -3.12646 D28 0.01240 0.00007 0.00052 0.00086 0.00139 0.01379 D29 0.00173 0.00001 0.00047 0.00001 0.00048 0.00220 D30 -3.14146 -0.00011 -0.00011 0.00106 0.00094 -3.14051 D31 -3.13819 0.00012 0.00111 -0.00100 0.00012 -3.13807 D32 0.00181 0.00000 0.00054 0.00005 0.00059 0.00240 D33 -0.03504 -0.00052 0.00021 -0.00295 -0.00274 -0.03778 D34 3.12770 -0.00018 -0.00103 0.00021 -0.00083 3.12687 D35 3.10818 -0.00040 0.00079 -0.00401 -0.00322 3.10495 D36 -0.01227 -0.00006 -0.00045 -0.00086 -0.00131 -0.01358 D37 -0.63413 -0.00335 -0.00592 0.00052 -0.00530 -0.63943 D38 1.02309 0.00671 -0.00060 0.00536 0.00485 1.02794 D39 -2.50160 -0.00053 0.02001 0.00606 0.02570 -2.47590 D40 -2.69732 -0.00803 -0.00388 0.00118 -0.00255 -2.69987 D41 -1.04011 0.00203 0.00145 0.00602 0.00760 -1.03251 D42 1.71839 -0.00520 0.02205 0.00671 0.02845 1.74684 D43 1.59719 -0.00587 -0.00231 -0.00434 -0.00651 1.59068 D44 -3.02878 0.00419 0.00301 0.00050 0.00364 -3.02514 D45 -0.27028 -0.00305 0.02362 0.00119 0.02449 -0.24579 D46 0.63630 0.00336 0.00641 -0.00052 0.00579 0.64209 D47 -1.00104 -0.00694 0.00391 -0.00626 -0.00242 -1.00346 D48 2.47888 0.00083 -0.02396 -0.00529 -0.02890 2.44998 D49 2.69894 0.00802 0.00426 -0.00122 0.00290 2.70184 D50 1.06160 -0.00228 0.00177 -0.00696 -0.00532 1.05629 D51 -1.74166 0.00549 -0.02610 -0.00599 -0.03179 -1.77346 D52 -1.59143 0.00587 0.00346 0.00413 0.00745 -1.58397 D53 3.05442 -0.00444 0.00097 -0.00161 -0.00076 3.05366 D54 0.25115 0.00333 -0.02690 -0.00064 -0.02724 0.22391 Item Value Threshold Converged? Maximum Force 0.032111 0.000450 NO RMS Force 0.005787 0.000300 NO Maximum Displacement 0.065200 0.001800 NO RMS Displacement 0.010082 0.001200 NO Predicted change in Energy=-2.053223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472954 -0.752773 0.274390 2 6 0 0.474248 0.657828 0.275339 3 6 0 1.699505 1.359395 -0.096969 4 6 0 2.825571 0.680334 -0.389106 5 6 0 2.825852 -0.779400 -0.384152 6 6 0 1.699335 -1.456798 -0.089876 7 6 0 -0.652299 -1.544956 0.471767 8 6 0 -0.648747 1.451396 0.482528 9 1 0 1.677551 2.456633 -0.109687 10 1 0 3.743612 1.204944 -0.632282 11 1 0 3.744662 -1.305353 -0.621559 12 1 0 1.677557 -2.554137 -0.094729 13 1 0 -0.663338 -2.463617 -0.082885 14 1 0 -0.659453 2.373892 -0.065175 15 16 0 -2.165902 -0.035316 -0.634579 16 1 0 -1.469012 -1.378163 1.173759 17 1 0 -1.457206 1.284791 1.194667 18 8 0 -1.495006 -0.050925 -1.874495 19 8 0 -3.370666 -0.060941 0.098874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410602 0.000000 3 C 2.470545 1.460160 0.000000 4 C 2.833519 2.443504 1.347031 0.000000 5 C 2.443464 2.833830 2.434251 1.459742 0.000000 6 C 1.460257 2.471004 2.816203 2.434190 1.347037 7 C 1.390218 2.481924 3.780172 4.217653 3.662814 8 C 2.481914 1.390609 2.420448 3.664037 4.219055 9 H 3.449472 2.198154 1.097531 2.133369 3.444682 10 H 3.918152 3.436838 2.118676 1.084966 2.200335 11 H 3.436880 3.918433 3.399816 2.200390 1.084989 12 H 2.198233 3.449873 3.913595 3.444764 2.133551 13 H 2.084656 3.341533 4.494290 4.706451 3.886103 14 H 3.342706 2.084731 2.568053 3.888246 4.710875 15 S 2.881758 2.877289 4.144348 5.048486 5.053116 16 H 2.229621 2.954433 4.375897 5.012325 4.607761 17 H 2.953658 2.229072 3.411556 4.606071 5.009804 18 O 2.997193 3.000346 3.918355 4.626932 4.628349 19 O 3.909329 3.915498 5.268998 6.259470 6.256703 6 7 8 9 10 6 C 0.000000 7 C 2.419379 0.000000 8 C 3.781366 2.996373 0.000000 9 H 3.913542 4.666798 2.602476 0.000000 10 H 3.399728 5.301406 4.538321 2.471526 0.000000 11 H 2.118723 4.537184 5.302897 4.322904 2.510320 12 H 1.097566 2.601460 4.667891 5.010792 4.322990 13 H 2.568258 1.073172 3.955658 5.448792 5.760328 14 H 4.498741 3.955468 1.072890 2.338891 4.590755 15 S 4.154198 2.407075 2.400000 4.610580 6.038262 16 H 3.411946 1.089786 3.026059 5.123841 6.091443 17 H 4.373798 3.029509 1.090185 3.591831 5.512951 18 O 3.919841 2.906412 2.920391 4.412200 5.528419 19 O 5.262029 3.119434 3.137386 5.645012 7.262920 11 12 13 14 15 11 H 0.000000 12 H 2.471829 0.000000 13 H 4.589358 2.342674 0.000000 14 H 5.765643 5.454169 4.837543 0.000000 15 S 6.045489 4.626886 2.908386 2.897912 0.000000 16 H 5.514605 3.590665 1.845664 4.033393 2.357749 17 H 6.088264 5.121196 4.038926 1.846552 2.364545 18 O 5.531506 4.415743 3.118111 3.138714 1.409871 19 O 7.259165 5.633654 3.624295 3.647739 1.410697 16 17 18 19 16 H 0.000000 17 H 2.663062 0.000000 18 O 3.324769 3.347435 0.000000 19 O 2.550831 2.583231 2.722570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661045 0.705519 -0.479341 2 6 0 0.661937 -0.705082 -0.480592 3 6 0 1.871185 -1.407131 -0.059984 4 6 0 2.984941 -0.728500 0.276915 5 6 0 2.985873 0.731234 0.272342 6 6 0 1.872173 1.409064 -0.066371 7 6 0 -0.455213 1.498110 -0.721153 8 6 0 -0.452168 -1.498240 -0.732517 9 1 0 1.848401 -2.504364 -0.048426 10 1 0 3.892412 -1.253463 0.556309 11 1 0 3.894669 1.256836 0.546266 12 1 0 1.850560 2.506409 -0.062113 13 1 0 -0.488035 2.416642 -0.167149 14 1 0 -0.484953 -2.420863 -0.185906 15 16 0 -2.012124 -0.011308 0.323688 16 1 0 -1.243389 1.331746 -1.455140 17 1 0 -1.231588 -1.331206 -1.476230 18 8 0 -1.391110 0.003790 1.589330 19 8 0 -3.186730 0.014878 -0.457133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2023460 0.6746604 0.6056996 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 337.7772475731 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 0.000261 -0.000013 Ang= -0.04 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) = 0.296205941687E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.015782137 -0.045033995 0.013582065 2 6 -0.015684154 0.044878346 0.013716307 3 6 -0.000659542 0.004736111 -0.004808450 4 6 0.005911470 -0.009187856 -0.001566793 5 6 0.005868116 0.009159864 -0.001582043 6 6 -0.000443873 -0.004658552 -0.004827327 7 6 0.004775778 0.020234899 -0.005106883 8 6 0.004860567 -0.020008019 -0.004878685 9 1 -0.000556071 -0.003743869 0.000534787 10 1 0.003112871 -0.001598429 -0.000647251 11 1 0.003114056 0.001598449 -0.000664541 12 1 -0.000573735 0.003767802 0.000471661 13 1 -0.003533605 -0.012324682 0.007181155 14 1 -0.003579727 0.012365255 0.007057163 15 16 0.015951502 -0.000317509 -0.001687951 16 1 0.007938539 -0.002331577 0.000212837 17 1 0.007823957 0.002114039 -0.000186704 18 8 -0.016422056 0.000109834 -0.007676932 19 8 -0.002121956 0.000239888 -0.009122414 ------------------------------------------------------------------- Cartesian Forces: Max 0.045033995 RMS 0.011427850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031633323 RMS 0.005653514 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.15D-04 DEPred=-2.05D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 4.0363D+00 2.9230D-01 Trust test= 1.53D+00 RLast= 9.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00624 0.01103 0.01355 0.01674 0.01899 Eigenvalues --- 0.02068 0.02101 0.02103 0.02111 0.02138 Eigenvalues --- 0.02211 0.02661 0.02856 0.04698 0.05145 Eigenvalues --- 0.05352 0.05606 0.07415 0.08139 0.08489 Eigenvalues --- 0.09314 0.15313 0.15996 0.16000 0.16610 Eigenvalues --- 0.17169 0.19989 0.21988 0.22235 0.24367 Eigenvalues --- 0.26159 0.31681 0.31786 0.32601 0.32601 Eigenvalues --- 0.34019 0.34873 0.34934 0.34984 0.35277 Eigenvalues --- 0.41490 0.41728 0.43030 0.46110 0.46804 Eigenvalues --- 0.54221 0.94832 0.97279 12.259831000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.26270846D-04 EMin= 6.24323322D-03 Quartic linear search produced a step of 1.12034. Iteration 1 RMS(Cart)= 0.01156859 RMS(Int)= 0.00025059 Iteration 2 RMS(Cart)= 0.00020750 RMS(Int)= 0.00015968 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015968 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.03163 0.00498 0.00047 0.00531 2.67096 R2 2.75949 0.00702 0.00159 0.00211 0.00370 2.76318 R3 2.62713 -0.01335 -0.00409 -0.00142 -0.00559 2.62154 R4 2.75930 0.00691 0.00152 0.00212 0.00365 2.76295 R5 2.62787 -0.01350 -0.00417 -0.00131 -0.00556 2.62231 R6 2.54552 0.00987 -0.00073 -0.00025 -0.00099 2.54453 R7 2.07403 -0.00374 -0.00097 0.00007 -0.00091 2.07313 R8 2.75851 -0.00711 -0.00242 0.00348 0.00106 2.75957 R9 2.05029 0.00201 0.00082 0.00004 0.00086 2.05115 R10 2.54553 0.00984 -0.00074 -0.00026 -0.00100 2.54453 R11 2.05033 0.00201 0.00084 0.00004 0.00088 2.05121 R12 2.07410 -0.00376 -0.00098 0.00006 -0.00092 2.07318 R13 2.02800 0.00688 0.00198 -0.00049 0.00149 2.02949 R14 4.54871 0.00836 0.00000 0.00000 0.00000 4.54871 R15 2.05940 -0.00617 -0.00027 0.00012 -0.00015 2.05925 R16 2.02747 0.00707 0.00192 -0.00046 0.00145 2.02892 R17 4.53534 0.00812 0.00000 0.00000 0.00000 4.53534 R18 2.06015 -0.00625 -0.00019 0.00011 -0.00008 2.06007 R19 2.66427 -0.00106 -0.00538 0.00192 -0.00346 2.66081 R20 2.66583 -0.00294 -0.00272 0.00176 -0.00096 2.66488 A1 2.07319 -0.00546 -0.00145 0.00018 -0.00126 2.07193 A2 2.17788 -0.00180 -0.00032 -0.00120 -0.00155 2.17633 A3 2.02691 0.00718 0.00178 0.00087 0.00266 2.02957 A4 2.07267 -0.00531 -0.00137 0.00017 -0.00119 2.07148 A5 2.17733 -0.00172 -0.00025 -0.00125 -0.00153 2.17580 A6 2.02800 0.00695 0.00165 0.00092 0.00258 2.03058 A7 2.11129 0.00320 0.00066 -0.00022 0.00043 2.11172 A8 2.05614 -0.00238 0.00196 -0.00268 -0.00072 2.05542 A9 2.11553 -0.00083 -0.00266 0.00293 0.00028 2.11581 A10 2.09849 0.00214 0.00062 0.00003 0.00064 2.09912 A11 2.10854 0.00194 -0.00185 0.00210 0.00026 2.10880 A12 2.07616 -0.00408 0.00123 -0.00213 -0.00090 2.07526 A13 2.09839 0.00217 0.00066 0.00003 0.00067 2.09906 A14 2.07621 -0.00410 0.00121 -0.00213 -0.00092 2.07530 A15 2.10858 0.00193 -0.00186 0.00210 0.00025 2.10883 A16 2.11110 0.00324 0.00068 -0.00022 0.00046 2.11156 A17 2.05608 -0.00240 0.00189 -0.00268 -0.00079 2.05530 A18 2.11578 -0.00084 -0.00261 0.00292 0.00032 2.11610 A19 2.00725 0.00384 -0.00273 0.00025 -0.00256 2.00469 A20 1.65724 0.00016 -0.00360 -0.00250 -0.00607 1.65117 A21 2.22791 -0.00181 -0.00185 -0.00420 -0.00598 2.22193 A22 1.86801 0.00215 0.00483 -0.00717 -0.00231 1.86570 A23 2.04455 -0.00269 0.00414 0.00446 0.00861 2.05315 A24 1.29619 0.00386 0.00434 0.00290 0.00717 1.30336 A25 2.00718 0.00382 -0.00233 0.00023 -0.00220 2.00499 A26 1.65855 0.00020 -0.00402 -0.00243 -0.00642 1.65213 A27 2.22557 -0.00184 -0.00240 -0.00394 -0.00627 2.21931 A28 1.86367 0.00207 0.00318 -0.00694 -0.00374 1.85994 A29 2.04594 -0.00270 0.00435 0.00432 0.00868 2.05463 A30 1.30839 0.00364 0.00493 0.00248 0.00733 1.31573 A31 1.34597 -0.00044 -0.00026 -0.00180 -0.00216 1.34381 A32 1.66900 0.01230 0.01189 0.00275 0.01461 1.68361 A33 1.86153 -0.00195 -0.04160 0.00097 -0.04140 1.82014 A34 1.68645 0.01210 0.01363 0.00152 0.01513 1.70158 A35 1.88506 -0.00226 -0.03842 -0.00077 -0.03994 1.84512 A36 2.61284 -0.01274 0.03646 -0.00234 0.03461 2.64745 D1 0.00727 -0.00004 0.00155 -0.00032 0.00124 0.00850 D2 3.03524 -0.00050 0.00196 -0.00207 -0.00015 3.03509 D3 -3.02031 0.00038 0.00135 0.00124 0.00263 -3.01768 D4 0.00766 -0.00008 0.00175 -0.00051 0.00125 0.00891 D5 0.03244 0.00035 0.00193 0.00074 0.00269 0.03512 D6 -3.13145 0.00009 -0.00019 0.00219 0.00200 -3.12944 D7 3.06976 -0.00054 0.00200 -0.00081 0.00116 3.07092 D8 -0.09412 -0.00080 -0.00013 0.00064 0.00048 -0.09365 D9 2.54376 0.00579 0.00745 -0.00288 0.00452 2.54828 D10 0.59956 0.00220 0.00463 0.00655 0.01106 0.61062 D11 -0.69065 -0.00306 0.00168 0.00425 0.00588 -0.68477 D12 -0.48654 0.00694 0.00744 -0.00133 0.00611 -0.48043 D13 -2.43074 0.00334 0.00462 0.00810 0.01265 -2.41809 D14 2.56224 -0.00191 0.00167 0.00581 0.00747 2.56970 D15 -0.04249 -0.00032 -0.00406 -0.00029 -0.00436 -0.04686 D16 3.12144 -0.00005 -0.00213 -0.00181 -0.00395 3.11750 D17 -3.08008 0.00058 -0.00432 0.00144 -0.00285 -3.08293 D18 0.08386 0.00085 -0.00240 -0.00007 -0.00244 0.08142 D19 -2.55110 -0.00564 -0.00760 0.00318 -0.00437 -2.55548 D20 -0.61116 -0.00213 -0.00679 -0.00594 -0.01261 -0.62377 D21 0.69583 0.00285 -0.00337 -0.00422 -0.00754 0.68829 D22 0.47949 -0.00679 -0.00738 0.00143 -0.00594 0.47355 D23 2.41943 -0.00328 -0.00657 -0.00769 -0.01417 2.40526 D24 -2.55676 0.00169 -0.00315 -0.00597 -0.00911 -2.56587 D25 0.03824 0.00051 0.00308 0.00050 0.00360 0.04184 D26 -3.10469 0.00036 0.00349 -0.00065 0.00285 -3.10184 D27 -3.12646 0.00021 0.00115 0.00199 0.00316 -3.12331 D28 0.01379 0.00006 0.00155 0.00085 0.00241 0.01620 D29 0.00220 0.00001 0.00053 -0.00007 0.00046 0.00267 D30 -3.14051 -0.00014 0.00106 -0.00118 -0.00013 -3.14064 D31 -3.13807 0.00014 0.00014 0.00104 0.00119 -3.13688 D32 0.00240 0.00000 0.00066 -0.00006 0.00060 0.00300 D33 -0.03778 -0.00049 -0.00307 -0.00055 -0.00364 -0.04142 D34 3.12687 -0.00020 -0.00093 -0.00197 -0.00292 3.12395 D35 3.10495 -0.00034 -0.00361 0.00058 -0.00304 3.10192 D36 -0.01358 -0.00005 -0.00146 -0.00085 -0.00232 -0.01590 D37 -0.63943 -0.00311 -0.00594 -0.00692 -0.01273 -0.65217 D38 1.02794 0.00660 0.00543 -0.00610 -0.00055 1.02738 D39 -2.47590 -0.00092 0.02879 -0.00551 0.02283 -2.45307 D40 -2.69987 -0.00788 -0.00286 -0.00432 -0.00702 -2.70689 D41 -1.03251 0.00184 0.00851 -0.00350 0.00516 -1.02735 D42 1.74684 -0.00568 0.03187 -0.00292 0.02855 1.77539 D43 1.59068 -0.00547 -0.00730 -0.01089 -0.01801 1.57267 D44 -3.02514 0.00425 0.00408 -0.01007 -0.00583 -3.03097 D45 -0.24579 -0.00327 0.02744 -0.00949 0.01755 -0.22824 D46 0.64209 0.00312 0.00649 0.00674 0.01310 0.65519 D47 -1.00346 -0.00684 -0.00272 0.00442 0.00160 -1.00186 D48 2.44998 0.00128 -0.03238 0.00739 -0.02456 2.42541 D49 2.70184 0.00785 0.00325 0.00424 0.00733 2.70917 D50 1.05629 -0.00211 -0.00596 0.00192 -0.00417 1.05211 D51 -1.77346 0.00601 -0.03562 0.00489 -0.03033 -1.80379 D52 -1.58397 0.00544 0.00835 0.01042 0.01859 -1.56538 D53 3.05366 -0.00452 -0.00085 0.00809 0.00708 3.06074 D54 0.22391 0.00359 -0.03052 0.01106 -0.01908 0.20484 Item Value Threshold Converged? Maximum Force 0.030794 0.000450 NO RMS Force 0.005588 0.000300 NO Maximum Displacement 0.078747 0.001800 NO RMS Displacement 0.011693 0.001200 NO Predicted change in Energy=-2.914299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467223 -0.754180 0.277141 2 6 0 0.468678 0.659230 0.278199 3 6 0 1.695242 1.360095 -0.098679 4 6 0 2.820748 0.680508 -0.389345 5 6 0 2.821207 -0.779782 -0.383449 6 6 0 1.695310 -1.457646 -0.090292 7 6 0 -0.656819 -1.542800 0.474859 8 6 0 -0.652673 1.449480 0.487234 9 1 0 1.672778 2.456794 -0.115068 10 1 0 3.739562 1.204440 -0.633088 11 1 0 3.741079 -1.305128 -0.620200 12 1 0 1.673357 -2.554485 -0.097204 13 1 0 -0.665206 -2.463628 -0.077765 14 1 0 -0.661595 2.374218 -0.058225 15 16 0 -2.152783 -0.034197 -0.656608 16 1 0 -1.472397 -1.366435 1.175706 17 1 0 -1.459764 1.272359 1.198322 18 8 0 -1.485735 -0.049765 -1.896518 19 8 0 -3.328995 -0.062247 0.120810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413412 0.000000 3 C 2.473749 1.462091 0.000000 4 C 2.835774 2.445057 1.346509 0.000000 5 C 2.445051 2.836005 2.434741 1.460303 0.000000 6 C 1.462214 2.474182 2.817753 2.434696 1.346507 7 C 1.387258 2.480797 3.779939 4.217039 3.662725 8 C 2.480811 1.387666 2.421568 3.663927 4.218476 9 H 3.452180 2.199035 1.097052 2.132664 3.444756 10 H 3.920832 3.438951 2.118742 1.085419 2.200645 11 H 3.439027 3.921025 3.400125 2.200695 1.085452 12 H 2.199088 3.452556 3.914641 3.444856 2.132854 13 H 2.081001 3.341354 4.493663 4.704737 3.883793 14 H 3.342690 2.081317 2.566079 3.886516 4.709925 15 S 2.873098 2.868233 4.130694 5.031723 5.036972 16 H 2.223600 2.945608 4.369435 5.007041 4.605449 17 H 2.944268 2.222935 3.412327 4.603668 5.003998 18 O 3.005835 3.008621 3.916446 4.620678 4.622992 19 O 3.861926 3.868800 5.226298 6.215406 6.212415 6 7 8 9 10 6 C 0.000000 7 C 2.420570 0.000000 8 C 3.781262 2.992308 0.000000 9 H 3.914583 4.666025 2.604836 0.000000 10 H 3.400044 5.301231 4.539482 2.471504 0.000000 11 H 2.118781 4.538409 5.302767 4.322626 2.509602 12 H 1.097080 2.603936 4.667303 5.011311 4.322719 13 H 2.565969 1.073959 3.953706 5.447763 5.758914 14 H 4.498801 3.953130 1.073660 2.336524 4.590101 15 S 4.141828 2.407075 2.400000 4.597088 6.021172 16 H 3.412542 1.089706 3.012527 5.116181 6.086514 17 H 4.366686 3.015500 1.090144 3.597318 5.512864 18 O 3.919647 2.922274 2.936665 4.408243 5.520237 19 O 5.218749 3.075371 3.095526 5.605260 7.220620 11 12 13 14 15 11 H 0.000000 12 H 2.471820 0.000000 13 H 4.588214 2.340408 0.000000 14 H 5.765149 5.453955 4.837887 0.000000 15 S 6.029445 4.615639 2.906902 2.895198 0.000000 16 H 5.514470 3.595487 1.851102 4.021501 2.365409 17 H 6.082700 5.112687 4.027074 1.852047 2.372368 18 O 5.524900 4.414863 3.131752 3.151860 1.408039 19 O 7.216633 5.593058 3.591912 3.617104 1.410191 16 17 18 19 16 H 0.000000 17 H 2.638922 0.000000 18 O 3.342508 3.365520 0.000000 19 O 2.502132 2.536973 2.732650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652015 0.707358 -0.484374 2 6 0 0.652938 -0.706052 -0.486649 3 6 0 1.862760 -1.407794 -0.060507 4 6 0 2.975699 -0.728964 0.276607 5 6 0 2.976992 0.731331 0.272055 6 6 0 1.864317 1.409953 -0.066335 7 6 0 -0.462669 1.496650 -0.727230 8 6 0 -0.459236 -1.495619 -0.742131 9 1 0 1.839199 -2.504498 -0.046044 10 1 0 3.883551 -1.253519 0.557287 11 1 0 3.886614 1.256059 0.546742 12 1 0 1.842544 2.506795 -0.059336 13 1 0 -0.493299 2.416991 -0.174579 14 1 0 -0.490856 -2.420837 -0.198331 15 16 0 -2.004313 -0.012293 0.340681 16 1 0 -1.248943 1.321268 -1.461037 17 1 0 -1.236466 -1.317510 -1.485504 18 8 0 -1.388580 0.001879 1.606873 19 8 0 -3.147700 0.016968 -0.484212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1831376 0.6794279 0.6111713 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 338.0503754773 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000387 -0.000071 0.000024 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291916327432E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0008 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 -0.012980595 -0.042631994 0.012870671 2 6 -0.012904093 0.042525172 0.013019442 3 6 -0.001653504 0.004111919 -0.004423312 4 6 0.006120907 -0.009270754 -0.001628052 5 6 0.006090373 0.009242004 -0.001644604 6 6 -0.001453891 -0.004033375 -0.004439263 7 6 0.005127896 0.018699306 -0.005227685 8 6 0.005115738 -0.018573931 -0.005074874 9 1 -0.000601246 -0.003545026 0.000622183 10 1 0.002910259 -0.001682810 -0.000631657 11 1 0.002908188 0.001683487 -0.000655872 12 1 -0.000621037 0.003568199 0.000540824 13 1 -0.004059176 -0.012242899 0.007718909 14 1 -0.004058828 0.012288187 0.007626668 15 16 0.014533891 -0.000260348 -0.000682023 16 1 0.007329734 -0.002772781 -0.000016008 17 1 0.007210537 0.002564132 -0.000415241 18 8 -0.016140984 0.000073073 -0.007475086 19 8 -0.002874170 0.000258440 -0.010085018 ------------------------------------------------------------------- Cartesian Forces: Max 0.042631994 RMS 0.010829563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030116664 RMS 0.005437766 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -4.29D-04 DEPred=-2.91D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.0363D+00 3.2116D-01 Trust test= 1.47D+00 RLast= 1.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01127 0.01362 0.01674 0.01885 Eigenvalues --- 0.02072 0.02101 0.02103 0.02115 0.02139 Eigenvalues --- 0.02219 0.02654 0.02690 0.04646 0.05144 Eigenvalues --- 0.05400 0.05698 0.07146 0.08069 0.08477 Eigenvalues --- 0.09250 0.15178 0.15996 0.16000 0.16447 Eigenvalues --- 0.17207 0.20453 0.21984 0.22168 0.24358 Eigenvalues --- 0.27136 0.31664 0.31685 0.32601 0.32601 Eigenvalues --- 0.34337 0.34873 0.34939 0.34984 0.35557 Eigenvalues --- 0.38465 0.41731 0.42894 0.46108 0.46825 Eigenvalues --- 0.55037 0.92492 0.97279 8.379271000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.14652102D-04 EMin= 6.45025576D-03 Quartic linear search produced a step of 0.97720. Iteration 1 RMS(Cart)= 0.01151833 RMS(Int)= 0.00021546 Iteration 2 RMS(Cart)= 0.00017170 RMS(Int)= 0.00015012 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015012 Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67096 0.03012 0.00519 -0.00091 0.00414 2.67510 R2 2.76318 0.00588 0.00361 0.00054 0.00415 2.76734 R3 2.62154 -0.01117 -0.00547 0.00091 -0.00464 2.61690 R4 2.76295 0.00578 0.00357 0.00051 0.00408 2.76703 R5 2.62231 -0.01136 -0.00544 0.00069 -0.00483 2.61748 R6 2.54453 0.00985 -0.00096 -0.00205 -0.00301 2.54152 R7 2.07313 -0.00354 -0.00088 -0.00044 -0.00132 2.07181 R8 2.75957 -0.00735 0.00104 0.00128 0.00231 2.76188 R9 2.05115 0.00179 0.00084 -0.00032 0.00052 2.05167 R10 2.54453 0.00983 -0.00098 -0.00203 -0.00301 2.54152 R11 2.05121 0.00179 0.00086 -0.00032 0.00053 2.05174 R12 2.07318 -0.00356 -0.00090 -0.00044 -0.00133 2.07185 R13 2.02949 0.00656 0.00145 0.00022 0.00168 2.03117 R14 4.54871 0.00940 0.00000 0.00000 0.00000 4.54871 R15 2.05925 -0.00594 -0.00015 0.00037 0.00023 2.05947 R16 2.02892 0.00674 0.00142 0.00023 0.00165 2.03057 R17 4.53534 0.00910 0.00000 0.00000 0.00000 4.53534 R18 2.06007 -0.00603 -0.00008 0.00032 0.00024 2.06032 R19 2.66081 -0.00106 -0.00338 0.00263 -0.00075 2.66005 R20 2.66488 -0.00317 -0.00093 0.00212 0.00118 2.66606 A1 2.07193 -0.00517 -0.00123 -0.00030 -0.00151 2.07042 A2 2.17633 -0.00180 -0.00151 -0.00103 -0.00260 2.17373 A3 2.02957 0.00690 0.00260 0.00115 0.00378 2.03335 A4 2.07148 -0.00503 -0.00116 -0.00028 -0.00143 2.07006 A5 2.17580 -0.00172 -0.00150 -0.00106 -0.00261 2.17319 A6 2.03058 0.00666 0.00252 0.00113 0.00368 2.03426 A7 2.11172 0.00316 0.00042 0.00046 0.00087 2.11259 A8 2.05542 -0.00242 -0.00070 -0.00292 -0.00362 2.05180 A9 2.11581 -0.00074 0.00027 0.00242 0.00270 2.11852 A10 2.09912 0.00190 0.00062 -0.00023 0.00038 2.09950 A11 2.10880 0.00203 0.00025 0.00237 0.00263 2.11143 A12 2.07526 -0.00394 -0.00088 -0.00214 -0.00301 2.07225 A13 2.09906 0.00193 0.00065 -0.00024 0.00039 2.09946 A14 2.07530 -0.00395 -0.00090 -0.00213 -0.00302 2.07228 A15 2.10883 0.00203 0.00024 0.00238 0.00263 2.11145 A16 2.11156 0.00319 0.00045 0.00046 0.00090 2.11246 A17 2.05530 -0.00244 -0.00077 -0.00290 -0.00366 2.05163 A18 2.11610 -0.00075 0.00031 0.00239 0.00271 2.11880 A19 2.00469 0.00394 -0.00251 0.00320 0.00057 2.00526 A20 1.65117 0.00038 -0.00593 0.00128 -0.00466 1.64652 A21 2.22193 -0.00150 -0.00584 -0.00375 -0.00955 2.21239 A22 1.86570 0.00234 -0.00226 -0.00790 -0.01011 1.85559 A23 2.05315 -0.00309 0.00841 0.00048 0.00897 2.06213 A24 1.30336 0.00350 0.00701 0.00541 0.01240 1.31576 A25 2.00499 0.00389 -0.00214 0.00302 0.00074 2.00573 A26 1.65213 0.00044 -0.00627 0.00153 -0.00476 1.64737 A27 2.21931 -0.00150 -0.00612 -0.00341 -0.00949 2.20982 A28 1.85994 0.00229 -0.00365 -0.00731 -0.01091 1.84902 A29 2.05463 -0.00309 0.00849 0.00031 0.00889 2.06351 A30 1.31573 0.00326 0.00717 0.00473 0.01187 1.32760 A31 1.34381 -0.00051 -0.00211 -0.00127 -0.00350 1.34031 A32 1.68361 0.01168 0.01428 0.00541 0.01966 1.70328 A33 1.82014 -0.00108 -0.04045 0.00456 -0.03660 1.78354 A34 1.70158 0.01150 0.01479 0.00363 0.01841 1.71999 A35 1.84512 -0.00143 -0.03903 0.00173 -0.03798 1.80714 A36 2.64745 -0.01307 0.03382 -0.00938 0.02489 2.67234 D1 0.00850 -0.00005 0.00121 -0.00064 0.00057 0.00907 D2 3.03509 -0.00055 -0.00014 -0.00276 -0.00294 3.03216 D3 -3.01768 0.00040 0.00257 0.00126 0.00386 -3.01382 D4 0.00891 -0.00009 0.00122 -0.00086 0.00036 0.00927 D5 0.03512 0.00031 0.00262 0.00218 0.00482 0.03994 D6 -3.12944 0.00007 0.00196 0.00020 0.00217 -3.12727 D7 3.07092 -0.00060 0.00113 0.00031 0.00140 3.07232 D8 -0.09365 -0.00084 0.00047 -0.00168 -0.00125 -0.09490 D9 2.54828 0.00578 0.00442 -0.00654 -0.00219 2.54609 D10 0.61062 0.00189 0.01081 0.00089 0.01155 0.62218 D11 -0.68477 -0.00302 0.00575 -0.00743 -0.00172 -0.68649 D12 -0.48043 0.00693 0.00597 -0.00460 0.00135 -0.47908 D13 -2.41809 0.00304 0.01236 0.00283 0.01509 -2.40300 D14 2.56970 -0.00187 0.00730 -0.00549 0.00182 2.57152 D15 -0.04686 -0.00028 -0.00426 -0.00129 -0.00556 -0.05242 D16 3.11750 -0.00003 -0.00386 0.00064 -0.00323 3.11426 D17 -3.08293 0.00065 -0.00279 0.00079 -0.00196 -3.08489 D18 0.08142 0.00090 -0.00238 0.00272 0.00037 0.08179 D19 -2.55548 -0.00565 -0.00427 0.00683 0.00262 -2.55285 D20 -0.62377 -0.00180 -0.01232 0.00015 -0.01203 -0.63580 D21 0.68829 0.00282 -0.00737 0.00768 0.00035 0.68864 D22 0.47355 -0.00682 -0.00580 0.00468 -0.00111 0.47244 D23 2.40526 -0.00297 -0.01385 -0.00201 -0.01576 2.38950 D24 -2.56587 0.00165 -0.00890 0.00552 -0.00338 -2.56925 D25 0.04184 0.00047 0.00352 0.00173 0.00526 0.04710 D26 -3.10184 0.00032 0.00279 0.00224 0.00504 -3.09681 D27 -3.12331 0.00019 0.00308 -0.00034 0.00276 -3.12055 D28 0.01620 0.00004 0.00236 0.00018 0.00253 0.01873 D29 0.00267 0.00000 0.00045 -0.00017 0.00028 0.00295 D30 -3.14064 -0.00014 -0.00013 0.00035 0.00022 -3.14043 D31 -3.13688 0.00015 0.00117 -0.00068 0.00049 -3.13638 D32 0.00300 0.00000 0.00059 -0.00016 0.00043 0.00343 D33 -0.04142 -0.00045 -0.00356 -0.00180 -0.00538 -0.04680 D34 3.12395 -0.00019 -0.00285 0.00033 -0.00254 3.12141 D35 3.10192 -0.00029 -0.00297 -0.00233 -0.00530 3.09661 D36 -0.01590 -0.00003 -0.00226 -0.00020 -0.00247 -0.01837 D37 -0.65217 -0.00276 -0.01244 -0.00068 -0.01299 -0.66516 D38 1.02738 0.00646 -0.00054 0.00176 0.00133 1.02871 D39 -2.45307 -0.00135 0.02231 -0.00142 0.02049 -2.43258 D40 -2.70689 -0.00773 -0.00686 -0.00263 -0.00938 -2.71627 D41 -1.02735 0.00150 0.00505 -0.00020 0.00494 -1.02241 D42 1.77539 -0.00632 0.02789 -0.00337 0.02410 1.79949 D43 1.57267 -0.00481 -0.01760 -0.00554 -0.02294 1.54973 D44 -3.03097 0.00442 -0.00570 -0.00310 -0.00862 -3.03959 D45 -0.22824 -0.00340 0.01715 -0.00628 0.01054 -0.21770 D46 0.65519 0.00278 0.01280 0.00046 0.01312 0.66832 D47 -1.00186 -0.00669 0.00156 -0.00418 -0.00273 -1.00459 D48 2.42541 0.00177 -0.02400 0.00465 -0.01896 2.40645 D49 2.70917 0.00769 0.00716 0.00247 0.00952 2.71869 D50 1.05211 -0.00178 -0.00408 -0.00217 -0.00633 1.04578 D51 -1.80379 0.00668 -0.02964 0.00666 -0.02256 -1.82636 D52 -1.56538 0.00476 0.01817 0.00486 0.02282 -1.54256 D53 3.06074 -0.00471 0.00692 0.00022 0.00697 3.06771 D54 0.20484 0.00375 -0.01864 0.00905 -0.00926 0.19557 Item Value Threshold Converged? Maximum Force 0.029180 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.072743 0.001800 NO RMS Displacement 0.011607 0.001200 NO Predicted change in Energy=-3.534080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463267 -0.755460 0.281091 2 6 0 0.464716 0.660141 0.282194 3 6 0 1.692486 1.360233 -0.100535 4 6 0 2.816864 0.681099 -0.389236 5 6 0 2.817546 -0.780412 -0.382865 6 6 0 1.692921 -1.458016 -0.091558 7 6 0 -0.660748 -1.539732 0.479048 8 6 0 -0.656470 1.445953 0.491902 9 1 0 1.666747 2.456126 -0.119115 10 1 0 3.737591 1.202371 -0.632697 11 1 0 3.739602 -1.302952 -0.618623 12 1 0 1.668104 -2.554079 -0.099789 13 1 0 -0.673143 -2.460683 -0.075019 14 1 0 -0.669983 2.370710 -0.055148 15 16 0 -2.139533 -0.034061 -0.678604 16 1 0 -1.470341 -1.353054 1.184334 17 1 0 -1.457886 1.257890 1.206786 18 8 0 -1.482021 -0.047929 -1.923167 19 8 0 -3.290500 -0.061310 0.136831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415601 0.000000 3 C 2.476443 1.464251 0.000000 4 C 2.837685 2.446192 1.344915 0.000000 5 C 2.446240 2.837834 2.434714 1.461525 0.000000 6 C 1.464411 2.476846 2.818263 2.434681 1.344912 7 C 1.384803 2.478883 3.779342 4.216609 3.663057 8 C 2.478804 1.385112 2.424030 3.664076 4.217902 9 H 3.452943 2.198066 1.096353 2.132242 3.445154 10 H 3.922920 3.441330 2.119097 1.085696 2.200074 11 H 3.441453 3.923019 3.398772 2.200118 1.085733 12 H 2.198121 3.453298 3.914388 3.445258 2.132426 13 H 2.079911 3.340938 4.494024 4.706344 3.886256 14 H 3.342192 2.080238 2.569900 3.889023 4.711669 15 S 2.866356 2.861322 4.118566 5.016080 5.021666 16 H 2.216260 2.934494 4.360767 4.999403 4.601088 17 H 2.932800 2.215530 3.412390 4.599289 4.996096 18 O 3.023821 3.025684 3.922040 4.622211 4.625509 19 O 3.820134 3.826653 5.187223 6.174772 6.172149 6 7 8 9 10 6 C 0.000000 7 C 2.423226 0.000000 8 C 3.780621 2.985715 0.000000 9 H 3.914327 4.662823 2.605979 0.000000 10 H 3.398700 5.300990 4.542227 2.474685 0.000000 11 H 2.119138 4.541368 5.302375 4.321678 2.505363 12 H 1.096375 2.605284 4.664118 5.010243 4.321768 13 H 2.569800 1.074847 3.947592 5.445369 5.760516 14 H 4.499309 3.946772 1.074533 2.339166 4.596226 15 S 4.130372 2.407075 2.400000 4.582775 6.005952 16 H 3.412498 1.089825 2.996045 5.103935 6.079009 17 H 4.357685 2.998619 1.090273 3.599599 5.511783 18 O 3.927262 2.944589 2.957325 4.409040 5.520227 19 O 5.180486 3.036189 3.055492 5.565725 7.182140 11 12 13 14 15 11 H 0.000000 12 H 2.474997 0.000000 13 H 4.594362 2.343241 0.000000 14 H 5.766952 5.451807 4.831435 0.000000 15 S 6.014807 4.602567 2.898811 2.886381 0.000000 16 H 5.513317 3.597399 1.856970 4.005409 2.378676 17 H 6.074858 5.100006 4.010814 1.857858 2.385053 18 O 5.526505 4.419139 3.145046 3.162074 1.407640 19 O 7.178769 5.554966 3.557025 3.580319 1.410816 16 17 18 19 16 H 0.000000 17 H 2.611070 0.000000 18 O 3.370467 3.391511 0.000000 19 O 2.465531 2.498714 2.741235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645547 0.709047 -0.490569 2 6 0 0.646133 -0.706550 -0.493963 3 6 0 1.855871 -1.408142 -0.059991 4 6 0 2.967240 -0.730283 0.277890 5 6 0 2.969133 0.731236 0.273985 6 6 0 1.858501 1.410116 -0.064255 7 6 0 -0.468419 1.494443 -0.735342 8 6 0 -0.465509 -1.491219 -0.752964 9 1 0 1.828654 -2.504046 -0.044357 10 1 0 3.876319 -1.252608 0.559825 11 1 0 3.880541 1.252732 0.550017 12 1 0 1.834058 2.506182 -0.055275 13 1 0 -0.504022 2.414496 -0.180788 14 1 0 -0.503113 -2.416859 -0.208539 15 16 0 -1.996553 -0.012062 0.355188 16 1 0 -1.247075 1.309494 -1.475076 17 1 0 -1.235342 -1.301417 -1.501314 18 8 0 -1.393124 -0.000697 1.626878 19 8 0 -3.111397 0.017339 -0.508908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1637253 0.6831203 0.6161354 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 338.2367582281 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 0.000244 0.000072 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.286565094474E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0008 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 -0.010141033 -0.040514578 0.011845503 2 6 -0.010051006 0.040367634 0.011982609 3 6 -0.003991598 0.004158914 -0.003542323 4 6 0.007295085 -0.010319212 -0.001927196 5 6 0.007269088 0.010287558 -0.001944146 6 6 -0.003834713 -0.004072245 -0.003552911 7 6 0.005100438 0.017400219 -0.005388851 8 6 0.004959151 -0.017292249 -0.005273878 9 1 -0.000432298 -0.003174271 0.000598551 10 1 0.002699632 -0.001561627 -0.000656159 11 1 0.002693293 0.001562685 -0.000685296 12 1 -0.000455475 0.003196822 0.000506845 13 1 -0.004282937 -0.012013414 0.008334580 14 1 -0.004256265 0.012079482 0.008265131 15 16 0.013501863 -0.000241263 0.000288889 16 1 0.006607482 -0.003219616 -0.000453389 17 1 0.006492033 0.003035875 -0.000815570 18 8 -0.016139086 0.000049288 -0.006198494 19 8 -0.003033652 0.000270000 -0.011383897 ------------------------------------------------------------------- Cartesian Forces: Max 0.040514578 RMS 0.010358584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028926037 RMS 0.005264964 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -5.35D-04 DEPred=-3.53D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.0363D+00 3.0218D-01 Trust test= 1.51D+00 RLast= 1.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01124 0.01368 0.01675 0.01913 Eigenvalues --- 0.02092 0.02101 0.02103 0.02133 0.02159 Eigenvalues --- 0.02213 0.02677 0.02698 0.04588 0.05143 Eigenvalues --- 0.05470 0.05907 0.06866 0.08001 0.08450 Eigenvalues --- 0.09188 0.15161 0.15995 0.16000 0.16346 Eigenvalues --- 0.17248 0.20512 0.21975 0.22099 0.24340 Eigenvalues --- 0.26366 0.31649 0.31880 0.32601 0.32601 Eigenvalues --- 0.34383 0.34873 0.34943 0.34984 0.35811 Eigenvalues --- 0.37367 0.41729 0.42927 0.46106 0.46846 Eigenvalues --- 0.56125 0.89960 0.97262 5.520881000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-5.76493894D-04 EMin= 6.43819241D-03 Quartic linear search produced a step of 1.13863. Iteration 1 RMS(Cart)= 0.01520238 RMS(Int)= 0.00021372 Iteration 2 RMS(Cart)= 0.00020225 RMS(Int)= 0.00015052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015052 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67510 0.02893 0.00471 -0.00016 0.00441 2.67950 R2 2.76734 0.00464 0.00473 0.00139 0.00611 2.77345 R3 2.61690 -0.00920 -0.00528 -0.00095 -0.00631 2.61059 R4 2.76703 0.00458 0.00465 0.00146 0.00611 2.77314 R5 2.61748 -0.00930 -0.00550 -0.00066 -0.00623 2.61125 R6 2.54152 0.01102 -0.00343 0.00027 -0.00316 2.53836 R7 2.07181 -0.00317 -0.00150 0.00020 -0.00130 2.07050 R8 2.76188 -0.00770 0.00263 0.00326 0.00589 2.76777 R9 2.05167 0.00169 0.00060 -0.00013 0.00046 2.05213 R10 2.54152 0.01100 -0.00343 0.00026 -0.00317 2.53834 R11 2.05174 0.00168 0.00061 -0.00015 0.00046 2.05219 R12 2.07185 -0.00319 -0.00152 0.00019 -0.00132 2.07052 R13 2.03117 0.00605 0.00191 -0.00083 0.00108 2.03225 R14 4.54871 0.00988 0.00000 0.00000 0.00000 4.54871 R15 2.05947 -0.00575 0.00026 0.00033 0.00059 2.06006 R16 2.03057 0.00624 0.00188 -0.00075 0.00113 2.03170 R17 4.53534 0.00957 0.00000 0.00000 0.00000 4.53534 R18 2.06032 -0.00583 0.00028 0.00027 0.00055 2.06087 R19 2.66005 -0.00206 -0.00086 0.00279 0.00193 2.66199 R20 2.66606 -0.00411 0.00135 0.00209 0.00344 2.66950 A1 2.07042 -0.00472 -0.00172 0.00037 -0.00133 2.06909 A2 2.17373 -0.00180 -0.00296 -0.00146 -0.00454 2.16919 A3 2.03335 0.00643 0.00430 0.00088 0.00525 2.03860 A4 2.07006 -0.00460 -0.00162 0.00029 -0.00132 2.06874 A5 2.17319 -0.00171 -0.00297 -0.00153 -0.00460 2.16859 A6 2.03426 0.00622 0.00419 0.00100 0.00525 2.03951 A7 2.11259 0.00297 0.00099 -0.00014 0.00083 2.11342 A8 2.05180 -0.00215 -0.00413 -0.00277 -0.00689 2.04491 A9 2.11852 -0.00082 0.00308 0.00294 0.00603 2.12454 A10 2.09950 0.00165 0.00043 -0.00015 0.00025 2.09975 A11 2.11143 0.00195 0.00299 0.00248 0.00549 2.11692 A12 2.07225 -0.00360 -0.00342 -0.00233 -0.00574 2.06651 A13 2.09946 0.00167 0.00045 -0.00018 0.00025 2.09971 A14 2.07228 -0.00361 -0.00344 -0.00231 -0.00574 2.06653 A15 2.11145 0.00194 0.00299 0.00249 0.00549 2.11694 A16 2.11246 0.00300 0.00102 -0.00015 0.00084 2.11330 A17 2.05163 -0.00217 -0.00417 -0.00274 -0.00690 2.04473 A18 2.11880 -0.00083 0.00308 0.00292 0.00601 2.12482 A19 2.00526 0.00387 0.00065 0.00220 0.00262 2.00788 A20 1.64652 0.00050 -0.00530 -0.00139 -0.00677 1.63975 A21 2.21239 -0.00110 -0.01087 -0.00303 -0.01390 2.19848 A22 1.85559 0.00274 -0.01151 -0.00704 -0.01844 1.83715 A23 2.06213 -0.00342 0.01021 0.00128 0.01172 2.07384 A24 1.31576 0.00310 0.01411 0.00230 0.01648 1.33224 A25 2.00573 0.00383 0.00085 0.00208 0.00269 2.00842 A26 1.64737 0.00054 -0.00541 -0.00119 -0.00669 1.64069 A27 2.20982 -0.00109 -0.01080 -0.00260 -0.01338 2.19644 A28 1.84902 0.00273 -0.01243 -0.00606 -0.01837 1.83065 A29 2.06351 -0.00342 0.01012 0.00095 0.01128 2.07479 A30 1.32760 0.00288 0.01352 0.00181 0.01539 1.34298 A31 1.34031 -0.00034 -0.00399 -0.00211 -0.00629 1.33403 A32 1.70328 0.01086 0.02239 0.00250 0.02489 1.72817 A33 1.78354 -0.00017 -0.04168 0.01033 -0.03201 1.75152 A34 1.71999 0.01071 0.02096 0.00042 0.02140 1.74139 A35 1.80714 -0.00052 -0.04324 0.00698 -0.03685 1.77029 A36 2.67234 -0.01327 0.02834 -0.01238 0.01632 2.68866 D1 0.00907 -0.00006 0.00064 -0.00093 -0.00029 0.00878 D2 3.03216 -0.00056 -0.00334 -0.00326 -0.00663 3.02552 D3 -3.01382 0.00040 0.00440 0.00116 0.00558 -3.00824 D4 0.00927 -0.00010 0.00041 -0.00117 -0.00076 0.00850 D5 0.03994 0.00024 0.00549 0.00028 0.00579 0.04573 D6 -3.12727 0.00008 0.00247 0.00143 0.00394 -3.12333 D7 3.07232 -0.00067 0.00159 -0.00180 -0.00027 3.07205 D8 -0.09490 -0.00083 -0.00142 -0.00064 -0.00212 -0.09702 D9 2.54609 0.00587 -0.00249 -0.00246 -0.00507 2.54102 D10 0.62218 0.00154 0.01316 0.00568 0.01864 0.64082 D11 -0.68649 -0.00287 -0.00196 0.00347 0.00149 -0.68500 D12 -0.47908 0.00700 0.00154 -0.00039 0.00110 -0.47798 D13 -2.40300 0.00266 0.01718 0.00775 0.02481 -2.37819 D14 2.57152 -0.00174 0.00207 0.00555 0.00766 2.57918 D15 -0.05242 -0.00019 -0.00633 0.00102 -0.00533 -0.05775 D16 3.11426 -0.00002 -0.00368 -0.00011 -0.00382 3.11044 D17 -3.08489 0.00073 -0.00223 0.00334 0.00118 -3.08371 D18 0.08179 0.00091 0.00043 0.00221 0.00269 0.08448 D19 -2.55285 -0.00577 0.00299 0.00269 0.00580 -2.54705 D20 -0.63580 -0.00144 -0.01370 -0.00426 -0.01777 -0.65357 D21 0.68864 0.00268 0.00040 -0.00260 -0.00218 0.68646 D22 0.47244 -0.00691 -0.00126 0.00037 -0.00084 0.47160 D23 2.38950 -0.00259 -0.01795 -0.00659 -0.02441 2.36508 D24 -2.56925 0.00154 -0.00385 -0.00493 -0.00882 -2.57808 D25 0.04710 0.00040 0.00599 -0.00043 0.00559 0.05269 D26 -3.09681 0.00022 0.00574 -0.00106 0.00469 -3.09212 D27 -3.12055 0.00019 0.00314 0.00066 0.00382 -3.11673 D28 0.01873 0.00002 0.00289 0.00003 0.00291 0.02165 D29 0.00295 0.00000 0.00032 -0.00027 0.00005 0.00300 D30 -3.14043 -0.00017 0.00025 -0.00091 -0.00068 -3.14110 D31 -3.13638 0.00017 0.00056 0.00034 0.00092 -3.13547 D32 0.00343 0.00000 0.00049 -0.00030 0.00019 0.00362 D33 -0.04680 -0.00038 -0.00612 0.00035 -0.00581 -0.05261 D34 3.12141 -0.00019 -0.00289 -0.00076 -0.00368 3.11773 D35 3.09661 -0.00019 -0.00604 0.00101 -0.00504 3.09157 D36 -0.01837 0.00000 -0.00281 -0.00010 -0.00291 -0.02128 D37 -0.66516 -0.00246 -0.01479 -0.00573 -0.02038 -0.68553 D38 1.02871 0.00618 0.00151 -0.00607 -0.00446 1.02425 D39 -2.43258 -0.00189 0.02333 -0.01061 0.01238 -2.42020 D40 -2.71627 -0.00744 -0.01067 -0.00589 -0.01654 -2.73281 D41 -1.02241 0.00120 0.00563 -0.00623 -0.00063 -1.02303 D42 1.79949 -0.00687 0.02744 -0.01077 0.01621 1.81570 D43 1.54973 -0.00405 -0.02611 -0.00874 -0.03461 1.51512 D44 -3.03959 0.00459 -0.00981 -0.00908 -0.01869 -3.05828 D45 -0.21770 -0.00348 0.01200 -0.01362 -0.00185 -0.21955 D46 0.66832 0.00245 0.01494 0.00532 0.02012 0.68843 D47 -1.00459 -0.00638 -0.00311 0.00310 -0.00011 -1.00470 D48 2.40645 0.00230 -0.02159 0.01434 -0.00691 2.39955 D49 2.71869 0.00737 0.01084 0.00568 0.01650 2.73519 D50 1.04578 -0.00146 -0.00721 0.00346 -0.00373 1.04206 D51 -1.82636 0.00723 -0.02569 0.01470 -0.01052 -1.83688 D52 -1.54256 0.00397 0.02598 0.00787 0.03361 -1.50896 D53 3.06771 -0.00486 0.00793 0.00564 0.01338 3.08110 D54 0.19557 0.00383 -0.01055 0.01688 0.00658 0.20216 Item Value Threshold Converged? Maximum Force 0.027948 0.000450 NO RMS Force 0.005136 0.000300 NO Maximum Displacement 0.070007 0.001800 NO RMS Displacement 0.015268 0.001200 NO Predicted change in Energy=-5.107954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459938 -0.757017 0.290471 2 6 0 0.461146 0.660915 0.291527 3 6 0 1.689482 1.361060 -0.101532 4 6 0 2.811789 0.682681 -0.392280 5 6 0 2.812728 -0.781948 -0.386003 6 6 0 1.690393 -1.459203 -0.092806 7 6 0 -0.664340 -1.534409 0.490721 8 6 0 -0.660803 1.439427 0.502623 9 1 0 1.656499 2.456041 -0.121726 10 1 0 3.734790 1.198758 -0.639266 11 1 0 3.737287 -1.298962 -0.625226 12 1 0 1.658768 -2.554377 -0.102719 13 1 0 -0.686513 -2.454567 -0.065469 14 1 0 -0.684453 2.363103 -0.047074 15 16 0 -2.117979 -0.035227 -0.706524 16 1 0 -1.465573 -1.330317 1.201194 17 1 0 -1.454812 1.233825 1.221379 18 8 0 -1.465675 -0.045310 -1.955014 19 8 0 -3.253454 -0.057640 0.133556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417933 0.000000 3 C 2.480261 1.467484 0.000000 4 C 2.840790 2.448180 1.343244 0.000000 5 C 2.448236 2.840922 2.436204 1.464643 0.000000 6 C 1.467647 2.480657 2.820277 2.436161 1.343233 7 C 1.381462 2.475044 3.778225 4.216474 3.663993 8 C 2.474961 1.381815 2.427959 3.665026 4.217770 9 H 3.453319 2.195934 1.095664 2.133705 3.448373 10 H 3.926083 3.445634 2.121034 1.085941 2.199441 11 H 3.445755 3.926150 3.397569 2.199481 1.085974 12 H 2.195972 3.453669 3.915557 3.448455 2.133864 13 H 2.079115 3.339280 4.495071 4.710334 3.891669 14 H 3.340467 2.079542 2.577329 3.894444 4.715559 15 S 2.856682 2.851772 4.100292 4.991668 4.997219 16 H 2.205829 2.916290 4.346836 4.988702 4.596059 17 H 2.914843 2.205390 3.413630 4.594730 4.985872 18 O 3.042485 3.042752 3.920241 4.611812 4.616185 19 O 3.781935 3.786757 5.147873 6.132842 6.131323 6 7 8 9 10 6 C 0.000000 7 C 2.427123 0.000000 8 C 3.779513 2.973861 0.000000 9 H 3.915498 4.656724 2.606379 0.000000 10 H 3.397490 5.300888 4.547865 2.483525 0.000000 11 H 2.121066 4.546987 5.302265 4.322411 2.497761 12 H 1.095675 2.605636 4.658038 5.010454 4.322473 13 H 2.577049 1.075421 3.935298 5.441226 5.764022 14 H 4.500224 3.934492 1.075130 2.343986 4.608264 15 S 4.111941 2.407075 2.400000 4.560164 5.981818 16 H 3.413381 1.090137 2.967682 5.082712 6.068549 17 H 4.344168 2.970156 1.090565 3.602500 5.513184 18 O 3.927808 2.973411 2.981986 4.400644 5.506699 19 O 5.143661 3.001987 3.016497 5.521902 7.142223 11 12 13 14 15 11 H 0.000000 12 H 2.483812 0.000000 13 H 4.606383 2.347700 0.000000 14 H 5.770335 5.447512 4.817705 0.000000 15 S 5.990640 4.579794 2.883270 2.870864 0.000000 16 H 5.514213 3.600003 1.864217 3.976139 2.396306 17 H 6.064887 5.079182 3.981268 1.864858 2.401477 18 O 5.514598 4.414585 3.159429 3.170331 1.408662 19 O 7.140525 5.515383 3.517677 3.534458 1.412636 16 17 18 19 16 H 0.000000 17 H 2.564244 0.000000 18 O 3.407770 3.424292 0.000000 19 O 2.440508 2.467053 2.749260 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638605 0.710957 -0.503386 2 6 0 0.638358 -0.706969 -0.507929 3 6 0 1.846480 -1.409516 -0.060293 4 6 0 2.954873 -0.733169 0.283689 5 6 0 2.957654 0.731469 0.281123 6 6 0 1.850782 1.410757 -0.061919 7 6 0 -0.474395 1.490156 -0.753419 8 6 0 -0.473465 -1.483644 -0.772578 9 1 0 1.811439 -2.504504 -0.044381 10 1 0 3.864930 -1.250933 0.571762 11 1 0 3.870720 1.246809 0.564096 12 1 0 1.819894 2.505939 -0.050740 13 1 0 -0.521267 2.408975 -0.196549 14 1 0 -0.523465 -2.408635 -0.226871 15 16 0 -1.983385 -0.010244 0.371640 16 1 0 -1.242163 1.288745 -1.500658 17 1 0 -1.233200 -1.275351 -1.526732 18 8 0 -1.389450 -0.003983 1.648954 19 8 0 -3.078810 0.015559 -0.519942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1405780 0.6876194 0.6224392 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 338.4393424581 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000451 -0.000130 0.000139 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278872841110E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0008 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 -0.005882984 -0.038098277 0.010394830 2 6 -0.005913543 0.038003707 0.010508609 3 6 -0.006840840 0.003830039 -0.002402589 4 6 0.008195552 -0.012375740 -0.002188868 5 6 0.008180632 0.012348852 -0.002214741 6 6 -0.006706606 -0.003743612 -0.002420391 7 6 0.004384314 0.015947240 -0.005573430 8 6 0.004329950 -0.015889403 -0.005482465 9 1 0.000058354 -0.002856856 0.000517322 10 1 0.002307877 -0.001277104 -0.000639588 11 1 0.002298879 0.001279172 -0.000672784 12 1 0.000035954 0.002874303 0.000423238 13 1 -0.004424668 -0.011975696 0.009093621 14 1 -0.004371247 0.012036666 0.009040188 15 16 0.011887472 -0.000236216 0.000975849 16 1 0.005666397 -0.003927735 -0.000945342 17 1 0.005593426 0.003774337 -0.001239187 18 8 -0.016449280 0.000034826 -0.003996552 19 8 -0.002349639 0.000251497 -0.013177719 ------------------------------------------------------------------- Cartesian Forces: Max 0.038098277 RMS 0.009909994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027634167 RMS 0.005110988 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -7.69D-04 DEPred=-5.11D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0363D+00 3.5033D-01 Trust test= 1.51D+00 RLast= 1.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.01121 0.01378 0.01675 0.01877 Eigenvalues --- 0.02093 0.02101 0.02103 0.02135 0.02169 Eigenvalues --- 0.02208 0.02702 0.02706 0.04512 0.05142 Eigenvalues --- 0.05572 0.06144 0.06608 0.07943 0.08414 Eigenvalues --- 0.09106 0.15283 0.15994 0.16000 0.16182 Eigenvalues --- 0.17251 0.20042 0.21931 0.22019 0.24299 Eigenvalues --- 0.24413 0.31618 0.32052 0.32601 0.32601 Eigenvalues --- 0.34104 0.34873 0.34949 0.34984 0.35379 Eigenvalues --- 0.39159 0.41730 0.42987 0.46103 0.46846 Eigenvalues --- 0.56465 0.87373 0.97260 3.581491000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-8.83194017D-04 EMin= 6.41950635D-03 Quartic linear search produced a step of 1.10712. Iteration 1 RMS(Cart)= 0.01855564 RMS(Int)= 0.00025634 Iteration 2 RMS(Cart)= 0.00025957 RMS(Int)= 0.00016513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016513 Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67950 0.02763 0.00488 -0.00085 0.00386 2.68336 R2 2.77345 0.00271 0.00677 -0.00054 0.00623 2.77968 R3 2.61059 -0.00630 -0.00699 0.00186 -0.00522 2.60536 R4 2.77314 0.00266 0.00676 -0.00056 0.00620 2.77934 R5 2.61125 -0.00648 -0.00690 0.00142 -0.00556 2.60569 R6 2.53836 0.01169 -0.00350 -0.00146 -0.00495 2.53342 R7 2.07050 -0.00287 -0.00144 -0.00031 -0.00176 2.06875 R8 2.76777 -0.00908 0.00652 0.00099 0.00752 2.77529 R9 2.05213 0.00150 0.00051 -0.00049 0.00002 2.05216 R10 2.53834 0.01168 -0.00351 -0.00143 -0.00494 2.53340 R11 2.05219 0.00150 0.00050 -0.00051 0.00000 2.05219 R12 2.07052 -0.00288 -0.00147 -0.00031 -0.00178 2.06875 R13 2.03225 0.00563 0.00120 -0.00001 0.00119 2.03344 R14 4.54871 0.01041 0.00000 0.00000 0.00000 4.54871 R15 2.06006 -0.00552 0.00065 0.00046 0.00111 2.06117 R16 2.03170 0.00582 0.00125 0.00000 0.00125 2.03295 R17 4.53534 0.01020 0.00000 0.00000 0.00000 4.53534 R18 2.06087 -0.00560 0.00061 0.00033 0.00094 2.06181 R19 2.66199 -0.00408 0.00214 0.00251 0.00465 2.66663 R20 2.66950 -0.00595 0.00381 0.00172 0.00552 2.67502 A1 2.06909 -0.00432 -0.00147 -0.00011 -0.00155 2.06754 A2 2.16919 -0.00180 -0.00503 -0.00176 -0.00701 2.16218 A3 2.03860 0.00604 0.00581 0.00166 0.00760 2.04620 A4 2.06874 -0.00422 -0.00146 -0.00009 -0.00153 2.06721 A5 2.16859 -0.00170 -0.00509 -0.00177 -0.00706 2.16153 A6 2.03951 0.00583 0.00582 0.00163 0.00756 2.04707 A7 2.11342 0.00272 0.00091 0.00044 0.00132 2.11474 A8 2.04491 -0.00153 -0.00763 -0.00296 -0.01057 2.03434 A9 2.12454 -0.00119 0.00667 0.00249 0.00918 2.13372 A10 2.09975 0.00152 0.00028 -0.00030 -0.00004 2.09971 A11 2.11692 0.00156 0.00607 0.00245 0.00854 2.12545 A12 2.06651 -0.00308 -0.00636 -0.00215 -0.00850 2.05801 A13 2.09971 0.00153 0.00028 -0.00033 -0.00008 2.09963 A14 2.06653 -0.00309 -0.00636 -0.00214 -0.00849 2.05804 A15 2.11694 0.00156 0.00608 0.00247 0.00856 2.12551 A16 2.11330 0.00275 0.00094 0.00043 0.00132 2.11463 A17 2.04473 -0.00154 -0.00764 -0.00290 -0.01052 2.03421 A18 2.12482 -0.00121 0.00666 0.00244 0.00912 2.13393 A19 2.00788 0.00382 0.00290 0.00589 0.00847 2.01635 A20 1.63975 0.00058 -0.00749 0.00155 -0.00611 1.63363 A21 2.19848 -0.00058 -0.01539 -0.00144 -0.01689 2.18159 A22 1.83715 0.00342 -0.02042 -0.00404 -0.02421 1.81294 A23 2.07384 -0.00385 0.01297 -0.00460 0.00874 2.08258 A24 1.33224 0.00266 0.01825 0.00281 0.02124 1.35348 A25 2.00842 0.00376 0.00297 0.00557 0.00823 2.01665 A26 1.64069 0.00062 -0.00740 0.00195 -0.00561 1.63508 A27 2.19644 -0.00057 -0.01482 -0.00103 -0.01588 2.18056 A28 1.83065 0.00343 -0.02034 -0.00291 -0.02301 1.80764 A29 2.07479 -0.00384 0.01248 -0.00480 0.00802 2.08280 A30 1.34298 0.00246 0.01703 0.00248 0.01965 1.36263 A31 1.33403 0.00004 -0.00696 -0.00186 -0.00912 1.32491 A32 1.72817 0.00987 0.02756 0.00611 0.03369 1.76186 A33 1.75152 0.00076 -0.03544 0.00993 -0.02616 1.72537 A34 1.74139 0.00978 0.02369 0.00378 0.02754 1.76894 A35 1.77029 0.00049 -0.04080 0.00654 -0.03476 1.73553 A36 2.68866 -0.01338 0.01807 -0.01633 0.00193 2.69059 D1 0.00878 -0.00006 -0.00032 -0.00111 -0.00142 0.00736 D2 3.02552 -0.00049 -0.00734 -0.00317 -0.01053 3.01499 D3 -3.00824 0.00034 0.00618 0.00082 0.00702 -3.00121 D4 0.00850 -0.00009 -0.00085 -0.00124 -0.00209 0.00642 D5 0.04573 0.00015 0.00641 0.00038 0.00683 0.05256 D6 -3.12333 0.00004 0.00436 -0.00056 0.00386 -3.11947 D7 3.07205 -0.00072 -0.00030 -0.00164 -0.00205 3.07000 D8 -0.09702 -0.00083 -0.00235 -0.00258 -0.00502 -0.10203 D9 2.54102 0.00611 -0.00561 -0.00052 -0.00634 2.53468 D10 0.64082 0.00107 0.02064 0.00187 0.02225 0.66306 D11 -0.68500 -0.00272 0.00165 -0.00291 -0.00126 -0.68626 D12 -0.47798 0.00717 0.00121 0.00149 0.00259 -0.47540 D13 -2.37819 0.00213 0.02747 0.00388 0.03118 -2.34701 D14 2.57918 -0.00166 0.00848 -0.00090 0.00767 2.58686 D15 -0.05775 -0.00010 -0.00591 0.00116 -0.00479 -0.06254 D16 3.11044 0.00003 -0.00423 0.00219 -0.00210 3.10834 D17 -3.08371 0.00078 0.00130 0.00331 0.00472 -3.07899 D18 0.08448 0.00091 0.00298 0.00434 0.00741 0.09189 D19 -2.54705 -0.00603 0.00642 0.00061 0.00723 -2.53982 D20 -0.65357 -0.00097 -0.01968 -0.00038 -0.01980 -0.67337 D21 0.68646 0.00257 -0.00241 0.00420 0.00180 0.68826 D22 0.47160 -0.00711 -0.00093 -0.00154 -0.00236 0.46924 D23 2.36508 -0.00205 -0.02703 -0.00253 -0.02939 2.33569 D24 -2.57808 0.00150 -0.00977 0.00205 -0.00780 -2.58587 D25 0.05269 0.00031 0.00619 -0.00044 0.00580 0.05849 D26 -3.09212 0.00012 0.00519 0.00011 0.00532 -3.08680 D27 -3.11673 0.00017 0.00423 -0.00161 0.00265 -3.11408 D28 0.02165 -0.00002 0.00323 -0.00106 0.00217 0.02381 D29 0.00300 0.00000 0.00006 -0.00033 -0.00027 0.00273 D30 -3.14110 -0.00018 -0.00075 0.00016 -0.00061 3.14147 D31 -3.13547 0.00017 0.00102 -0.00087 0.00016 -3.13530 D32 0.00362 -0.00001 0.00021 -0.00039 -0.00018 0.00343 D33 -0.05261 -0.00029 -0.00643 0.00036 -0.00612 -0.05873 D34 3.11773 -0.00017 -0.00407 0.00143 -0.00266 3.11507 D35 3.09157 -0.00009 -0.00558 -0.00013 -0.00574 3.08584 D36 -0.02128 0.00003 -0.00322 0.00094 -0.00228 -0.02356 D37 -0.68553 -0.00210 -0.02256 -0.00176 -0.02417 -0.70970 D38 1.02425 0.00585 -0.00494 0.00057 -0.00432 1.01993 D39 -2.42020 -0.00245 0.01371 -0.00616 0.00731 -2.41289 D40 -2.73281 -0.00709 -0.01832 -0.00765 -0.02605 -2.75886 D41 -1.02303 0.00086 -0.00070 -0.00532 -0.00619 -1.02923 D42 1.81570 -0.00744 0.01795 -0.01204 0.00543 1.82114 D43 1.51512 -0.00309 -0.03832 -0.00390 -0.04192 1.47320 D44 -3.05828 0.00486 -0.02070 -0.00157 -0.02207 -3.08035 D45 -0.21955 -0.00344 -0.00205 -0.00829 -0.01044 -0.22998 D46 0.68843 0.00210 0.02227 0.00146 0.02358 0.71201 D47 -1.00470 -0.00600 -0.00012 -0.00378 -0.00396 -1.00866 D48 2.39955 0.00279 -0.00764 0.01009 0.00273 2.40228 D49 2.73519 0.00702 0.01826 0.00737 0.02568 2.76087 D50 1.04206 -0.00107 -0.00413 0.00213 -0.00185 1.04021 D51 -1.83688 0.00772 -0.01165 0.01600 0.00484 -1.83204 D52 -1.50896 0.00303 0.03720 0.00318 0.04010 -1.46886 D53 3.08110 -0.00506 0.01482 -0.00205 0.01257 3.09366 D54 0.20216 0.00372 0.00729 0.01182 0.01925 0.22141 Item Value Threshold Converged? Maximum Force 0.026601 0.000450 NO RMS Force 0.004952 0.000300 NO Maximum Displacement 0.075649 0.001800 NO RMS Displacement 0.018592 0.001200 NO Predicted change in Energy=-7.471827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459296 -0.758680 0.302857 2 6 0 0.459970 0.661295 0.303701 3 6 0 1.688161 1.361447 -0.101866 4 6 0 2.807278 0.684825 -0.396888 5 6 0 2.808529 -0.783787 -0.391455 6 6 0 1.689707 -1.460026 -0.094471 7 6 0 -0.667345 -1.526906 0.506125 8 6 0 -0.665249 1.429691 0.515224 9 1 0 1.644541 2.455145 -0.120913 10 1 0 3.733308 1.193092 -0.648735 11 1 0 3.736279 -1.292354 -0.636360 12 1 0 1.647926 -2.553916 -0.104575 13 1 0 -0.707617 -2.447225 -0.049999 14 1 0 -0.706768 2.352944 -0.035414 15 16 0 -2.091998 -0.038003 -0.737878 16 1 0 -1.456704 -1.301857 1.224419 17 1 0 -1.448865 1.203888 1.240049 18 8 0 -1.451080 -0.041902 -1.995046 19 8 0 -3.220152 -0.050838 0.117054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.483716 1.470765 0.000000 4 C 2.843654 2.449741 1.340625 0.000000 5 C 2.449816 2.843806 2.437440 1.468622 0.000000 6 C 1.470942 2.484109 2.821483 2.437376 1.340619 7 C 1.378698 2.469826 3.776327 4.216656 3.666003 8 C 2.469548 1.378874 2.433926 3.666772 4.217664 9 H 3.451530 2.191210 1.094734 2.135920 3.452354 10 H 3.928626 3.450317 2.123685 1.085954 2.197604 11 H 3.450443 3.928697 3.394574 2.197641 1.085973 12 H 2.191282 3.451885 3.915570 3.452388 2.136037 13 H 2.082637 3.339350 4.499824 4.720651 3.904728 14 H 3.340110 2.082775 2.592907 3.906636 4.724739 15 S 2.848087 2.843667 4.080756 4.964036 4.969041 16 H 2.194395 2.894016 4.329249 4.975648 4.590388 17 H 2.893282 2.194267 3.415625 4.589525 4.973738 18 O 3.073055 3.070966 3.925347 4.606067 4.611526 19 O 3.751520 3.753035 5.112144 6.093870 6.094325 6 7 8 9 10 6 C 0.000000 7 C 2.433287 0.000000 8 C 3.777302 2.956612 0.000000 9 H 3.915521 4.647012 2.606023 0.000000 10 H 3.394488 5.300740 4.556104 2.496863 0.000000 11 H 2.123726 4.555457 5.301804 4.322593 2.485479 12 H 1.094734 2.605415 4.648016 5.009089 4.322615 13 H 2.593010 1.076049 3.918131 5.437914 5.773405 14 H 4.503923 3.917659 1.075789 2.355081 4.629870 15 S 4.091138 2.407075 2.400000 4.534110 5.954639 16 H 3.415317 1.090725 2.930992 5.053979 6.055552 17 H 4.327588 2.933710 1.091060 3.603751 5.515663 18 O 3.935455 3.012529 3.014062 4.396645 5.496876 19 O 5.112463 2.974387 2.979603 5.477391 7.105238 11 12 13 14 15 11 H 0.000000 12 H 2.497108 0.000000 13 H 4.628796 2.358589 0.000000 14 H 5.778408 5.443036 4.800191 0.000000 15 S 5.962593 4.551694 2.862523 2.851130 0.000000 16 H 5.516309 3.601750 1.870065 3.937912 2.418994 17 H 6.052921 5.051656 3.942626 1.870252 2.422418 18 O 5.506211 4.414514 3.181434 3.182679 1.411121 19 O 7.106401 5.478386 3.476121 3.481165 1.415559 16 17 18 19 16 H 0.000000 17 H 2.505806 0.000000 18 O 3.457235 3.466675 0.000000 19 O 2.429209 2.443955 2.755116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634664 0.712920 -0.520006 2 6 0 0.633064 -0.707043 -0.525683 3 6 0 1.837873 -1.410761 -0.060531 4 6 0 2.941624 -0.737149 0.293387 5 6 0 2.945547 0.731468 0.293061 6 6 0 1.844398 1.410713 -0.058163 7 6 0 -0.478913 1.483852 -0.777719 8 6 0 -0.481181 -1.472696 -0.796837 9 1 0 1.791555 -2.504437 -0.047480 10 1 0 3.852803 -1.247925 0.590298 11 1 0 3.860456 1.237539 0.586612 12 1 0 1.803942 2.504637 -0.046449 13 1 0 -0.545940 2.402379 -0.221213 14 1 0 -0.552183 -2.397708 -0.252196 15 16 0 -1.967472 -0.006626 0.387046 16 1 0 -1.231050 1.262629 -1.536027 17 1 0 -1.226515 -1.243060 -1.559830 18 8 0 -1.391375 -0.008084 1.675212 19 8 0 -3.050622 0.011101 -0.524150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1151355 0.6912302 0.6287614 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 338.5475399120 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 0.000067 0.000197 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.267314281850E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0008 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 -0.001989794 -0.035925885 0.008568665 2 6 -0.002022844 0.035710977 0.008623571 3 6 -0.010881188 0.004192707 -0.000708464 4 6 0.009908282 -0.015411091 -0.002683186 5 6 0.009881956 0.015388767 -0.002712692 6 6 -0.010802085 -0.004104767 -0.000714818 7 6 0.003514419 0.014595733 -0.005790130 8 6 0.003481525 -0.014397424 -0.005622791 9 1 0.000840888 -0.002341550 0.000283138 10 1 0.001893819 -0.000716202 -0.000646207 11 1 0.001881638 0.000718615 -0.000680948 12 1 0.000817761 0.002356309 0.000201170 13 1 -0.004089351 -0.011610148 0.009834645 14 1 -0.004054000 0.011687544 0.009766519 15 16 0.010431909 -0.000220772 0.001636942 16 1 0.004598014 -0.004561744 -0.001554274 17 1 0.004569345 0.004436039 -0.001746230 18 8 -0.016909292 0.000027152 -0.000775964 19 8 -0.001071002 0.000175738 -0.015278944 ------------------------------------------------------------------- Cartesian Forces: Max 0.035925885 RMS 0.009756553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026581659 RMS 0.005058980 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.16D-03 DEPred=-7.47D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0363D+00 4.0873D-01 Trust test= 1.55D+00 RLast= 1.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.01118 0.01389 0.01675 0.01853 Eigenvalues --- 0.02093 0.02100 0.02104 0.02135 0.02168 Eigenvalues --- 0.02211 0.02731 0.02911 0.04414 0.05134 Eigenvalues --- 0.05680 0.06225 0.06380 0.07874 0.08368 Eigenvalues --- 0.09022 0.14607 0.15936 0.15993 0.16000 Eigenvalues --- 0.17246 0.19169 0.21795 0.21994 0.22874 Eigenvalues --- 0.24258 0.31577 0.32164 0.32601 0.32602 Eigenvalues --- 0.33809 0.34873 0.34946 0.34984 0.35218 Eigenvalues --- 0.40959 0.41729 0.42929 0.46100 0.46832 Eigenvalues --- 0.56897 0.84085 0.97269 2.451491000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.38652148D-03 EMin= 6.20091836D-03 Quartic linear search produced a step of 1.27930. Iteration 1 RMS(Cart)= 0.02873753 RMS(Int)= 0.00048970 Iteration 2 RMS(Cart)= 0.00056765 RMS(Int)= 0.00024767 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024767 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68336 0.02658 0.00494 0.00074 0.00542 2.68878 R2 2.77968 0.00075 0.00796 -0.00029 0.00766 2.78734 R3 2.60536 -0.00397 -0.00668 -0.00035 -0.00718 2.59818 R4 2.77934 0.00075 0.00793 -0.00014 0.00778 2.78712 R5 2.60569 -0.00399 -0.00711 0.00026 -0.00696 2.59873 R6 2.53342 0.01337 -0.00633 0.00156 -0.00475 2.52866 R7 2.06875 -0.00238 -0.00225 0.00029 -0.00195 2.06679 R8 2.77529 -0.01059 0.00962 0.00191 0.01157 2.78686 R9 2.05216 0.00143 0.00003 -0.00023 -0.00019 2.05196 R10 2.53340 0.01336 -0.00632 0.00154 -0.00476 2.52864 R11 2.05219 0.00142 0.00000 -0.00025 -0.00025 2.05194 R12 2.06875 -0.00239 -0.00227 0.00028 -0.00199 2.06676 R13 2.03344 0.00500 0.00152 -0.00089 0.00063 2.03407 R14 4.54871 0.01041 0.00000 0.00000 0.00000 4.54871 R15 2.06117 -0.00529 0.00142 0.00025 0.00167 2.06284 R16 2.03295 0.00519 0.00159 -0.00075 0.00085 2.03379 R17 4.53534 0.01037 0.00000 0.00000 0.00000 4.53534 R18 2.06181 -0.00536 0.00120 0.00017 0.00137 2.06318 R19 2.66663 -0.00699 0.00594 0.00175 0.00769 2.67433 R20 2.67502 -0.00838 0.00707 0.00106 0.00812 2.68314 A1 2.06754 -0.00376 -0.00198 0.00041 -0.00150 2.06603 A2 2.16218 -0.00169 -0.00897 -0.00214 -0.01158 2.15060 A3 2.04620 0.00538 0.00973 0.00154 0.01153 2.05774 A4 2.06721 -0.00369 -0.00195 0.00027 -0.00163 2.06558 A5 2.16153 -0.00160 -0.00904 -0.00220 -0.01167 2.14985 A6 2.04707 0.00522 0.00967 0.00173 0.01164 2.05871 A7 2.11474 0.00230 0.00169 0.00012 0.00174 2.11648 A8 2.03434 -0.00049 -0.01352 -0.00212 -0.01562 2.01872 A9 2.13372 -0.00181 0.01174 0.00204 0.01381 2.14754 A10 2.09971 0.00140 -0.00005 -0.00028 -0.00035 2.09937 A11 2.12545 0.00091 0.01092 0.00215 0.01309 2.13854 A12 2.05801 -0.00231 -0.01088 -0.00188 -0.01274 2.04527 A13 2.09963 0.00142 -0.00010 -0.00031 -0.00043 2.09920 A14 2.05804 -0.00232 -0.01086 -0.00185 -0.01270 2.04534 A15 2.12551 0.00090 0.01096 0.00216 0.01313 2.13864 A16 2.11463 0.00233 0.00169 0.00009 0.00171 2.11634 A17 2.03421 -0.00050 -0.01346 -0.00208 -0.01551 2.01870 A18 2.13393 -0.00183 0.01166 0.00203 0.01373 2.14766 A19 2.01635 0.00351 0.01083 0.00577 0.01616 2.03251 A20 1.63363 0.00050 -0.00782 -0.00113 -0.00935 1.62428 A21 2.18159 0.00002 -0.02161 0.00074 -0.02098 2.16061 A22 1.81294 0.00428 -0.03097 0.00118 -0.02915 1.78380 A23 2.08258 -0.00411 0.01118 -0.00647 0.00526 2.08784 A24 1.35348 0.00216 0.02717 -0.00112 0.02636 1.37984 A25 2.01665 0.00350 0.01053 0.00562 0.01576 2.03241 A26 1.63508 0.00047 -0.00718 -0.00099 -0.00851 1.62656 A27 2.18056 -0.00001 -0.02031 0.00108 -0.01929 2.16127 A28 1.80764 0.00431 -0.02943 0.00237 -0.02646 1.78118 A29 2.08280 -0.00411 0.01025 -0.00676 0.00395 2.08676 A30 1.36263 0.00203 0.02514 -0.00122 0.02415 1.38678 A31 1.32491 0.00062 -0.01167 -0.00243 -0.01472 1.31019 A32 1.76186 0.00861 0.04310 0.00577 0.04888 1.81074 A33 1.72537 0.00178 -0.03346 0.01268 -0.02159 1.70377 A34 1.76894 0.00858 0.03524 0.00333 0.03872 1.80765 A35 1.73553 0.00164 -0.04447 0.00978 -0.03519 1.70033 A36 2.69059 -0.01331 0.00247 -0.01961 -0.01722 2.67338 D1 0.00736 -0.00005 -0.00182 -0.00118 -0.00300 0.00436 D2 3.01499 -0.00035 -0.01347 -0.00282 -0.01628 2.99871 D3 -3.00121 0.00025 0.00899 0.00048 0.00946 -2.99176 D4 0.00642 -0.00006 -0.00267 -0.00116 -0.00382 0.00259 D5 0.05256 0.00002 0.00874 -0.00214 0.00670 0.05926 D6 -3.11947 -0.00001 0.00494 -0.00042 0.00466 -3.11481 D7 3.07000 -0.00074 -0.00262 -0.00396 -0.00681 3.06319 D8 -0.10203 -0.00077 -0.00642 -0.00224 -0.00885 -0.11088 D9 2.53468 0.00641 -0.00812 0.00785 -0.00070 2.53397 D10 0.66306 0.00057 0.02846 0.00587 0.03389 0.69695 D11 -0.68626 -0.00243 -0.00161 0.00811 0.00651 -0.67974 D12 -0.47540 0.00734 0.00331 0.00956 0.01261 -0.46279 D13 -2.34701 0.00150 0.03989 0.00759 0.04720 -2.29981 D14 2.58686 -0.00150 0.00982 0.00983 0.01982 2.60668 D15 -0.06254 0.00002 -0.00613 0.00377 -0.00244 -0.06498 D16 3.10834 0.00007 -0.00269 0.00233 -0.00049 3.10785 D17 -3.07899 0.00078 0.00604 0.00560 0.01188 -3.06711 D18 0.09189 0.00083 0.00948 0.00416 0.01383 0.10572 D19 -2.53982 -0.00634 0.00926 -0.00784 0.00183 -2.53799 D20 -0.67337 -0.00049 -0.02533 -0.00447 -0.02937 -0.70274 D21 0.68826 0.00232 0.00230 -0.00675 -0.00444 0.68382 D22 0.46924 -0.00727 -0.00302 -0.00956 -0.01234 0.45690 D23 2.33569 -0.00142 -0.03760 -0.00619 -0.04353 2.29216 D24 -2.58587 0.00139 -0.00997 -0.00847 -0.01860 -2.60447 D25 0.05849 0.00017 0.00742 -0.00305 0.00447 0.06296 D26 -3.08680 -0.00002 0.00680 -0.00309 0.00375 -3.08305 D27 -3.11408 0.00015 0.00339 -0.00159 0.00186 -3.11222 D28 0.02381 -0.00005 0.00277 -0.00163 0.00114 0.02496 D29 0.00273 0.00000 -0.00034 -0.00039 -0.00074 0.00199 D30 3.14147 -0.00020 -0.00079 -0.00057 -0.00140 3.14007 D31 -3.13530 0.00018 0.00021 -0.00036 -0.00011 -3.13542 D32 0.00343 -0.00001 -0.00023 -0.00054 -0.00077 0.00266 D33 -0.05873 -0.00016 -0.00783 0.00301 -0.00491 -0.06364 D34 3.11507 -0.00016 -0.00341 0.00127 -0.00219 3.11288 D35 3.08584 0.00005 -0.00734 0.00321 -0.00417 3.08166 D36 -0.02356 0.00005 -0.00291 0.00146 -0.00144 -0.02500 D37 -0.70970 -0.00175 -0.03092 -0.00631 -0.03706 -0.74676 D38 1.01993 0.00537 -0.00552 -0.00451 -0.01006 1.00987 D39 -2.41289 -0.00311 0.00935 -0.01322 -0.00404 -2.41693 D40 -2.75886 -0.00644 -0.03332 -0.01225 -0.04575 -2.80461 D41 -1.02923 0.00068 -0.00792 -0.01044 -0.01875 -1.04798 D42 1.82114 -0.00780 0.00695 -0.01915 -0.01272 1.80841 D43 1.47320 -0.00201 -0.05363 -0.00521 -0.05845 1.41476 D44 -3.08035 0.00511 -0.02823 -0.00341 -0.03145 -3.11180 D45 -0.22998 -0.00337 -0.01335 -0.01211 -0.02542 -0.25541 D46 0.71201 0.00173 0.03016 0.00585 0.03583 0.74784 D47 -1.00866 -0.00544 -0.00507 0.00097 -0.00408 -1.01274 D48 2.40228 0.00328 0.00349 0.01643 0.02019 2.42246 D49 2.76087 0.00639 0.03286 0.01191 0.04487 2.80574 D50 1.04021 -0.00078 -0.00237 0.00703 0.00495 1.04516 D51 -1.83204 0.00794 0.00619 0.02248 0.02922 -1.80282 D52 -1.46886 0.00198 0.05130 0.00445 0.05537 -1.41349 D53 3.09366 -0.00519 0.01608 -0.00043 0.01546 3.10912 D54 0.22141 0.00354 0.02463 0.01502 0.03972 0.26114 Item Value Threshold Converged? Maximum Force 0.025542 0.000450 NO RMS Force 0.004894 0.000300 NO Maximum Displacement 0.102754 0.001800 NO RMS Displacement 0.028796 0.001200 NO Predicted change in Energy=-1.244387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460767 -0.761055 0.323179 2 6 0 0.460471 0.661788 0.323549 3 6 0 1.687045 1.362489 -0.100485 4 6 0 2.801297 0.688088 -0.407348 5 6 0 2.802829 -0.786650 -0.403758 6 6 0 1.689266 -1.461667 -0.095800 7 6 0 -0.670049 -1.514594 0.532415 8 6 0 -0.670903 1.414046 0.536259 9 1 0 1.627781 2.454486 -0.114975 10 1 0 3.730532 1.184506 -0.670334 11 1 0 3.733742 -1.282471 -0.661845 12 1 0 1.632156 -2.553822 -0.104423 13 1 0 -0.738262 -2.439056 -0.014688 14 1 0 -0.739719 2.340484 -0.007122 15 16 0 -2.050015 -0.043144 -0.780800 16 1 0 -1.445785 -1.257343 1.256061 17 1 0 -1.443178 1.157922 1.264263 18 8 0 -1.422852 -0.037001 -2.049421 19 8 0 -3.185905 -0.040169 0.071103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422843 0.000000 3 C 2.488511 1.474880 0.000000 4 C 2.848116 2.452421 1.338110 0.000000 5 C 2.452416 2.848437 2.440440 1.474743 0.000000 6 C 1.474995 2.488946 2.824161 2.440312 1.338099 7 C 1.374898 2.461369 3.772806 4.217250 3.669768 8 C 2.461127 1.375189 2.442954 3.670638 4.218236 9 H 3.448710 2.183731 1.093700 2.140743 3.459638 10 H 3.932384 3.457505 2.128907 1.085851 2.194802 11 H 3.457530 3.932613 3.391151 2.194841 1.085839 12 H 2.183806 3.449080 3.916698 3.459571 2.140788 13 H 2.089859 3.341646 4.510125 4.739376 3.926977 14 H 3.342126 2.089933 2.618086 3.928025 4.741934 15 S 2.835171 2.831794 4.050217 4.920304 4.923927 16 H 2.179796 2.861198 4.303297 4.958763 4.585550 17 H 2.862362 2.180589 3.420918 4.585912 4.959055 18 O 3.114724 3.109051 3.927898 4.589726 4.596364 19 O 3.725780 3.721898 5.073710 6.050277 6.053731 6 7 8 9 10 6 C 0.000000 7 C 2.442093 0.000000 8 C 3.773543 2.928643 0.000000 9 H 3.916683 4.631709 2.605872 0.000000 10 H 3.391031 5.300647 4.569594 2.518498 0.000000 11 H 2.128944 4.568753 5.301656 4.324232 2.466994 12 H 1.093681 2.604938 4.632335 5.008321 4.324181 13 H 2.618160 1.076385 3.892875 5.436448 5.790527 14 H 4.512669 3.893274 1.076237 2.372695 4.664684 15 S 4.057543 2.407074 2.400000 4.495294 5.910504 16 H 3.420208 1.091609 2.873130 5.010411 6.038865 17 H 4.303977 2.876747 1.091786 3.607515 5.523644 18 O 3.941013 3.068529 3.058873 4.388160 5.472781 19 O 5.080925 2.952333 2.942167 5.424896 7.063049 11 12 13 14 15 11 H 0.000000 12 H 2.518674 0.000000 13 H 4.664260 2.374890 0.000000 14 H 5.793644 5.439622 4.779546 0.000000 15 S 5.916243 4.507701 2.836903 2.827921 0.000000 16 H 5.523268 3.606313 1.873989 3.877953 2.447076 17 H 6.038701 5.010790 3.882122 1.873427 2.448080 18 O 5.483340 4.410269 3.221594 3.207817 1.415192 19 O 7.068383 5.437183 3.428261 3.414301 1.419857 16 17 18 19 16 H 0.000000 17 H 2.415281 0.000000 18 O 3.523631 3.522606 0.000000 19 O 2.431801 2.428199 2.757714 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631291 0.715635 -0.546992 2 6 0 0.627552 -0.707186 -0.554051 3 6 0 1.825737 -1.413117 -0.062842 4 6 0 2.921937 -0.743130 0.311325 5 6 0 2.927266 0.731600 0.314745 6 6 0 1.835102 1.411015 -0.054148 7 6 0 -0.483636 1.473170 -0.817963 8 6 0 -0.491396 -1.455410 -0.835582 9 1 0 1.763073 -2.505004 -0.056935 10 1 0 3.833130 -1.243247 0.625462 11 1 0 3.842833 1.223726 0.628741 12 1 0 1.780246 2.503270 -0.043733 13 1 0 -0.581239 2.395319 -0.271413 14 1 0 -0.593891 -2.384116 -0.301460 15 16 0 -1.941078 -0.000491 0.406044 16 1 0 -1.216685 1.221304 -1.586606 17 1 0 -1.219487 -1.193897 -1.605966 18 8 0 -1.388623 -0.014088 1.708879 19 8 0 -3.025609 0.003471 -0.510346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0809496 0.6958015 0.6374506 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 338.6347062077 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000601 -0.000278 0.000293 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) = 0.248377820855E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0007 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 0.002996918 -0.033048453 0.006012790 2 6 0.002737842 0.032890588 0.006011784 3 6 -0.015239310 0.004237310 0.001477369 4 6 0.011061423 -0.019425498 -0.003120745 5 6 0.011026986 0.019421091 -0.003150995 6 6 -0.015156819 -0.004168719 0.001474138 7 6 0.002015172 0.012534331 -0.005850953 8 6 0.002378063 -0.012266928 -0.005597372 9 1 0.002082800 -0.001768191 -0.000130780 10 1 0.001245456 0.000178820 -0.000593319 11 1 0.001235377 -0.000175978 -0.000629161 12 1 0.002068090 0.001774700 -0.000183643 13 1 -0.003341408 -0.011042507 0.010501236 14 1 -0.003331516 0.011080351 0.010401430 15 16 0.007916230 -0.000071973 0.001771936 16 1 0.003231755 -0.005308545 -0.002105838 17 1 0.003301712 0.005182421 -0.002173048 18 8 -0.017322841 -0.000008275 0.003520480 19 8 0.001094071 -0.000014543 -0.017635309 ------------------------------------------------------------------- Cartesian Forces: Max 0.033048453 RMS 0.009774412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025237326 RMS 0.005080673 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.89D-03 DEPred=-1.24D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.0363D+00 5.9989D-01 Trust test= 1.52D+00 RLast= 2.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01118 0.01406 0.01676 0.01837 Eigenvalues --- 0.02091 0.02099 0.02104 0.02133 0.02152 Eigenvalues --- 0.02215 0.02745 0.02997 0.04286 0.05117 Eigenvalues --- 0.05781 0.06059 0.06335 0.07827 0.08321 Eigenvalues --- 0.08910 0.12350 0.15988 0.15992 0.16000 Eigenvalues --- 0.17198 0.19430 0.21546 0.21984 0.22381 Eigenvalues --- 0.24175 0.31505 0.32212 0.32601 0.32602 Eigenvalues --- 0.33605 0.34873 0.34946 0.34984 0.35146 Eigenvalues --- 0.41728 0.42148 0.44010 0.46098 0.46879 Eigenvalues --- 0.57164 0.80016 0.97295 1.936661000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.97244367D-03 EMin= 6.07293340D-03 Quartic linear search produced a step of 1.15546. Iteration 1 RMS(Cart)= 0.03601330 RMS(Int)= 0.00072396 Iteration 2 RMS(Cart)= 0.00086800 RMS(Int)= 0.00034251 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00034251 Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68878 0.02524 0.00626 0.00190 0.00778 2.69656 R2 2.78734 -0.00180 0.00885 -0.00214 0.00667 2.79401 R3 2.59818 -0.00094 -0.00830 0.00246 -0.00604 2.59214 R4 2.78712 -0.00183 0.00899 -0.00223 0.00673 2.79385 R5 2.59873 -0.00112 -0.00804 0.00156 -0.00663 2.59210 R6 2.52866 0.01424 -0.00549 0.00026 -0.00520 2.52346 R7 2.06679 -0.00188 -0.00226 -0.00027 -0.00253 2.06427 R8 2.78686 -0.01300 0.01337 -0.00187 0.01155 2.79842 R9 2.05196 0.00129 -0.00023 -0.00032 -0.00054 2.05142 R10 2.52864 0.01423 -0.00550 0.00031 -0.00516 2.52348 R11 2.05194 0.00129 -0.00029 -0.00033 -0.00063 2.05131 R12 2.06676 -0.00188 -0.00230 -0.00026 -0.00256 2.06420 R13 2.03407 0.00436 0.00073 0.00021 0.00094 2.03502 R14 4.54871 0.01042 0.00000 0.00000 0.00000 4.54871 R15 2.06284 -0.00494 0.00193 -0.00017 0.00176 2.06460 R16 2.03379 0.00450 0.00098 0.00018 0.00116 2.03495 R17 4.53534 0.01064 0.00000 0.00000 0.00000 4.53534 R18 2.06318 -0.00500 0.00158 -0.00031 0.00127 2.06445 R19 2.67433 -0.01083 0.00889 0.00099 0.00988 2.68421 R20 2.68314 -0.01146 0.00938 0.00046 0.00984 2.69298 A1 2.06603 -0.00323 -0.00174 -0.00043 -0.00205 2.06398 A2 2.15060 -0.00143 -0.01338 -0.00140 -0.01561 2.13499 A3 2.05774 0.00460 0.01333 0.00159 0.01538 2.07311 A4 2.06558 -0.00316 -0.00189 -0.00030 -0.00211 2.06347 A5 2.14985 -0.00132 -0.01349 -0.00137 -0.01562 2.13423 A6 2.05871 0.00442 0.01345 0.00149 0.01535 2.07406 A7 2.11648 0.00170 0.00201 0.00062 0.00254 2.11902 A8 2.01872 0.00115 -0.01805 -0.00008 -0.01808 2.00064 A9 2.14754 -0.00285 0.01596 -0.00054 0.01547 2.16301 A10 2.09937 0.00148 -0.00040 -0.00007 -0.00049 2.09888 A11 2.13854 -0.00027 0.01512 0.00049 0.01562 2.15416 A12 2.04527 -0.00121 -0.01472 -0.00042 -0.01513 2.03014 A13 2.09920 0.00149 -0.00050 -0.00010 -0.00062 2.09857 A14 2.04534 -0.00122 -0.01468 -0.00042 -0.01508 2.03026 A15 2.13864 -0.00027 0.01517 0.00052 0.01571 2.15435 A16 2.11634 0.00172 0.00198 0.00063 0.00249 2.11883 A17 2.01870 0.00114 -0.01792 0.00000 -0.01787 2.00083 A18 2.14766 -0.00286 0.01586 -0.00061 0.01531 2.16297 A19 2.03251 0.00301 0.01868 0.00736 0.02561 2.05812 A20 1.62428 0.00019 -0.01081 0.00078 -0.01075 1.61353 A21 2.16061 0.00075 -0.02424 0.00290 -0.02145 2.13915 A22 1.78380 0.00539 -0.03368 0.00729 -0.02524 1.75855 A23 2.08784 -0.00429 0.00607 -0.01089 -0.00425 2.08359 A24 1.37984 0.00161 0.03046 0.00020 0.03100 1.41084 A25 2.03241 0.00302 0.01821 0.00705 0.02491 2.05731 A26 1.62656 0.00013 -0.00984 0.00113 -0.00932 1.61724 A27 2.16127 0.00066 -0.02229 0.00291 -0.01945 2.14181 A28 1.78118 0.00540 -0.03057 0.00819 -0.02135 1.75983 A29 2.08676 -0.00426 0.00457 -0.01076 -0.00575 2.08101 A30 1.38678 0.00154 0.02790 0.00029 0.02844 1.41522 A31 1.31019 0.00147 -0.01700 -0.00053 -0.01860 1.29159 A32 1.81074 0.00688 0.05648 0.01143 0.06783 1.87857 A33 1.70377 0.00297 -0.02495 0.01283 -0.01304 1.69074 A34 1.80765 0.00689 0.04473 0.00875 0.05364 1.86129 A35 1.70033 0.00303 -0.04067 0.01088 -0.03018 1.67015 A36 2.67338 -0.01291 -0.01989 -0.02792 -0.04810 2.62527 D1 0.00436 -0.00002 -0.00347 -0.00111 -0.00457 -0.00021 D2 2.99871 -0.00011 -0.01881 -0.00243 -0.02116 2.97755 D3 -2.99176 0.00009 0.01093 0.00073 0.01159 -2.98017 D4 0.00259 0.00000 -0.00442 -0.00059 -0.00500 -0.00240 D5 0.05926 -0.00015 0.00774 -0.00240 0.00550 0.06476 D6 -3.11481 -0.00010 0.00538 -0.00193 0.00365 -3.11116 D7 3.06319 -0.00071 -0.00786 -0.00438 -0.01263 3.05057 D8 -0.11088 -0.00067 -0.01022 -0.00391 -0.01448 -0.12536 D9 2.53397 0.00674 -0.00081 0.01099 0.00949 2.54346 D10 0.69695 -0.00005 0.03916 0.00091 0.03942 0.73638 D11 -0.67974 -0.00206 0.00753 0.00038 0.00789 -0.67185 D12 -0.46279 0.00745 0.01457 0.01298 0.02711 -0.43568 D13 -2.29981 0.00067 0.05454 0.00290 0.05704 -2.24277 D14 2.60668 -0.00134 0.02291 0.00236 0.02551 2.63219 D15 -0.06498 0.00016 -0.00282 0.00391 0.00094 -0.06404 D16 3.10785 0.00015 -0.00057 0.00379 0.00303 3.11088 D17 -3.06711 0.00069 0.01373 0.00540 0.01953 -3.04758 D18 0.10572 0.00068 0.01598 0.00528 0.02162 0.12734 D19 -2.53799 -0.00667 0.00211 -0.01144 -0.00870 -2.54669 D20 -0.70274 0.00010 -0.03393 -0.00020 -0.03348 -0.73622 D21 0.68382 0.00201 -0.00513 0.00070 -0.00437 0.67944 D22 0.45690 -0.00736 -0.01425 -0.01290 -0.02678 0.43012 D23 2.29216 -0.00058 -0.05030 -0.00166 -0.05157 2.24059 D24 -2.60447 0.00132 -0.02149 -0.00076 -0.02246 -2.62693 D25 0.06296 0.00001 0.00516 -0.00320 0.00213 0.06509 D26 -3.08305 -0.00017 0.00434 -0.00245 0.00194 -3.08110 D27 -3.11222 0.00011 0.00215 -0.00306 -0.00080 -3.11302 D28 0.02496 -0.00008 0.00132 -0.00231 -0.00098 0.02398 D29 0.00199 0.00000 -0.00085 -0.00040 -0.00126 0.00073 D30 3.14007 -0.00019 -0.00162 0.00011 -0.00159 3.13847 D31 -3.13542 0.00018 -0.00013 -0.00111 -0.00116 -3.13658 D32 0.00266 -0.00002 -0.00090 -0.00060 -0.00149 0.00116 D33 -0.06364 0.00000 -0.00568 0.00322 -0.00263 -0.06627 D34 3.11288 -0.00013 -0.00253 0.00269 0.00005 3.11293 D35 3.08166 0.00020 -0.00482 0.00268 -0.00220 3.07946 D36 -0.02500 0.00007 -0.00167 0.00216 0.00048 -0.02452 D37 -0.74676 -0.00127 -0.04282 -0.00127 -0.04396 -0.79072 D38 1.00987 0.00473 -0.01163 0.00527 -0.00641 1.00345 D39 -2.41693 -0.00383 -0.00466 -0.00927 -0.01403 -2.43096 D40 -2.80461 -0.00539 -0.05286 -0.01040 -0.06351 -2.86811 D41 -1.04798 0.00061 -0.02166 -0.00386 -0.02596 -1.07394 D42 1.80841 -0.00795 -0.01470 -0.01840 -0.03358 1.77484 D43 1.41476 -0.00065 -0.06754 0.00152 -0.06566 1.34909 D44 -3.11180 0.00535 -0.03634 0.00806 -0.02812 -3.13992 D45 -0.25541 -0.00321 -0.02938 -0.00648 -0.03573 -0.29114 D46 0.74784 0.00128 0.04140 0.00125 0.04252 0.79036 D47 -1.01274 -0.00471 -0.00472 -0.00870 -0.01337 -1.02611 D48 2.42246 0.00374 0.02333 0.01177 0.03535 2.45782 D49 2.80574 0.00539 0.05184 0.01032 0.06228 2.86802 D50 1.04516 -0.00059 0.00572 0.00036 0.00639 1.05154 D51 -1.80282 0.00786 0.03376 0.02084 0.05512 -1.74771 D52 -1.41349 0.00072 0.06398 -0.00148 0.06214 -1.35134 D53 3.10912 -0.00527 0.01786 -0.01144 0.00625 3.11537 D54 0.26114 0.00318 0.04590 0.00904 0.05498 0.31611 Item Value Threshold Converged? Maximum Force 0.024182 0.000450 NO RMS Force 0.004911 0.000300 NO Maximum Displacement 0.133505 0.001800 NO RMS Displacement 0.036059 0.001200 NO Predicted change in Energy=-1.774945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465643 -0.764293 0.348511 2 6 0 0.463970 0.662664 0.347988 3 6 0 1.687433 1.363218 -0.097160 4 6 0 2.795032 0.691502 -0.421514 5 6 0 2.796810 -0.789354 -0.420663 6 6 0 1.690385 -1.463007 -0.096289 7 6 0 -0.672376 -1.499043 0.564420 8 6 0 -0.676812 1.394012 0.560720 9 1 0 1.611481 2.452922 -0.102873 10 1 0 3.726954 1.173752 -0.699735 11 1 0 3.730103 -1.269778 -0.697214 12 1 0 1.616759 -2.552838 -0.100799 13 1 0 -0.776499 -2.433471 0.039367 14 1 0 -0.780411 2.329111 0.036826 15 16 0 -1.996087 -0.050445 -0.829624 16 1 0 -1.432980 -1.205146 1.291573 17 1 0 -1.436479 1.104254 1.290386 18 8 0 -1.399516 -0.030671 -2.118543 19 8 0 -3.154193 -0.026555 0.000455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426958 0.000000 3 C 2.493531 1.478444 0.000000 4 C 2.852777 2.454958 1.335359 0.000000 5 C 2.454912 2.853300 2.443140 1.480857 0.000000 6 C 1.478526 2.493983 2.826226 2.442934 1.335366 7 C 1.371700 2.451755 3.768146 4.218231 3.675500 8 C 2.451228 1.371681 2.454264 3.675869 4.218560 9 H 3.444876 2.173726 1.092363 2.145909 3.466749 10 H 3.935859 3.464967 2.135097 1.085564 2.190168 11 H 3.464931 3.936293 3.386034 2.190202 1.085506 12 H 2.173900 3.445256 3.916696 3.466545 2.145859 13 H 2.103483 3.349636 4.528184 4.767988 3.960213 14 H 3.349470 2.102939 2.653518 3.959247 4.767665 15 S 2.820939 2.819073 4.012888 4.865374 4.866733 16 H 2.165291 2.824444 4.273412 4.940449 4.582113 17 H 2.827838 2.166754 3.427999 4.583302 4.943094 18 O 3.178581 3.168133 3.944384 4.582104 4.589939 19 O 3.710608 3.699581 5.038089 6.007241 6.014452 6 7 8 9 10 6 C 0.000000 7 C 2.453665 0.000000 8 C 3.768002 2.893061 0.000000 9 H 3.916729 4.612951 2.607285 0.000000 10 H 3.385891 5.300568 4.585893 2.543176 0.000000 11 H 2.135157 4.585423 5.300856 4.324384 2.443533 12 H 1.092325 2.606365 4.612559 5.005764 4.324249 13 H 2.654377 1.076884 3.864113 5.440544 5.817166 14 H 4.527992 3.865849 1.076851 2.399166 4.711021 15 S 4.015368 2.407074 2.400000 4.450794 5.853950 16 H 3.427544 1.092541 2.803847 4.959303 6.020746 17 H 4.276795 2.808565 1.092459 3.612498 5.534117 18 O 3.960881 3.143746 3.119371 4.392865 5.453837 19 O 5.053977 2.940356 2.910210 5.373094 7.020056 11 12 13 14 15 11 H 0.000000 12 H 2.543261 0.000000 13 H 4.712345 2.400329 0.000000 14 H 5.816833 5.440478 4.762584 0.000000 15 S 5.856070 4.454864 2.814489 2.809073 0.000000 16 H 5.533252 3.613292 1.872904 3.806732 2.479899 17 H 6.023300 4.963062 3.810003 1.871393 2.478091 18 O 5.465212 4.419336 3.289099 3.255377 1.420423 19 O 7.030353 5.399476 3.383516 3.344447 1.425065 16 17 18 19 16 H 0.000000 17 H 2.309403 0.000000 18 O 3.606854 3.593080 0.000000 19 O 2.453290 2.427590 2.751193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632122 0.719586 -0.579978 2 6 0 0.625633 -0.707328 -0.589143 3 6 0 1.813607 -1.415391 -0.066495 4 6 0 2.898807 -0.750001 0.336965 5 6 0 2.905603 0.730812 0.346171 6 6 0 1.826085 1.410749 -0.048204 7 6 0 -0.486094 1.460036 -0.867882 8 6 0 -0.500470 -1.432944 -0.883899 9 1 0 1.733790 -2.504813 -0.073273 10 1 0 3.808010 -1.237578 0.674705 11 1 0 3.819515 1.205887 0.688796 12 1 0 1.755977 2.500801 -0.041403 13 1 0 -0.622578 2.391440 -0.344872 14 1 0 -0.642620 -2.371010 -0.374553 15 16 0 -1.906464 0.007499 0.423122 16 1 0 -1.196425 1.173739 -1.647053 17 1 0 -1.207738 -1.135590 -1.661600 18 8 0 -1.399071 -0.022874 1.749481 19 8 0 -3.005462 -0.006622 -0.483970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400890 0.6995696 0.6468797 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 338.5763441163 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000955 0.000166 0.000351 Ang= -0.12 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) = 0.221445968945E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0006 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 0.007062568 -0.029516528 0.003014401 2 6 0.006895311 0.029079139 0.002889667 3 6 -0.019838790 0.004712163 0.004163747 4 6 0.012386654 -0.023593275 -0.003698749 5 6 0.012302152 0.023605945 -0.003701983 6 6 -0.019791497 -0.004668090 0.004212793 7 6 0.000840259 0.010041083 -0.005723464 8 6 0.001273518 -0.009421427 -0.005259869 9 1 0.003472554 -0.000914285 -0.000717717 10 1 0.000597525 0.001372357 -0.000526598 11 1 0.000590711 -0.001371017 -0.000563821 12 1 0.003464075 0.000922869 -0.000723471 13 1 -0.001968532 -0.009791700 0.010773398 14 1 -0.002051710 0.009822229 0.010611907 15 16 0.004556364 0.000360044 0.001430863 16 1 0.001689781 -0.005719355 -0.002609715 17 1 0.001812177 0.005553912 -0.002548733 18 8 -0.016961956 -0.000122367 0.008316498 19 8 0.003668838 -0.000351695 -0.019339153 ------------------------------------------------------------------- Cartesian Forces: Max 0.029516528 RMS 0.010005090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023315996 RMS 0.005153315 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 DE= -2.69D-03 DEPred=-1.77D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 4.0363D+00 7.6489D-01 Trust test= 1.52D+00 RLast= 2.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.01122 0.01428 0.01678 0.01812 Eigenvalues --- 0.02087 0.02098 0.02104 0.02126 0.02139 Eigenvalues --- 0.02219 0.02746 0.03145 0.04142 0.05086 Eigenvalues --- 0.05446 0.05925 0.06391 0.07790 0.08278 Eigenvalues --- 0.08797 0.10352 0.15990 0.16000 0.16054 Eigenvalues --- 0.17159 0.20368 0.21219 0.21980 0.22398 Eigenvalues --- 0.24054 0.31412 0.32236 0.32601 0.32602 Eigenvalues --- 0.33507 0.34873 0.34948 0.34984 0.35126 Eigenvalues --- 0.41725 0.42492 0.45475 0.46097 0.47050 Eigenvalues --- 0.57475 0.75698 0.97336 1.727911000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.40840593D-03 EMin= 5.86502676D-03 Quartic linear search produced a step of 1.13417. Iteration 1 RMS(Cart)= 0.04381525 RMS(Int)= 0.00106446 Iteration 2 RMS(Cart)= 0.00132728 RMS(Int)= 0.00041718 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00041718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041718 Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69656 0.02332 0.00882 0.00436 0.01264 2.70921 R2 2.79401 -0.00423 0.00757 -0.00180 0.00572 2.79973 R3 2.59214 0.00120 -0.00685 -0.00130 -0.00843 2.58371 R4 2.79385 -0.00420 0.00764 -0.00159 0.00600 2.79986 R5 2.59210 0.00134 -0.00752 0.00021 -0.00749 2.58461 R6 2.52346 0.01540 -0.00590 0.00366 -0.00219 2.52127 R7 2.06427 -0.00115 -0.00286 0.00034 -0.00253 2.06174 R8 2.79842 -0.01501 0.01310 -0.00251 0.01069 2.80911 R9 2.05142 0.00126 -0.00061 0.00042 -0.00020 2.05122 R10 2.52348 0.01538 -0.00586 0.00360 -0.00221 2.52127 R11 2.05131 0.00126 -0.00071 0.00040 -0.00032 2.05099 R12 2.06420 -0.00115 -0.00290 0.00031 -0.00259 2.06160 R13 2.03502 0.00343 0.00107 0.00013 0.00120 2.03622 R14 4.54871 0.00993 0.00000 0.00000 0.00000 4.54871 R15 2.06460 -0.00445 0.00200 -0.00085 0.00114 2.06575 R16 2.03495 0.00356 0.00132 0.00030 0.00162 2.03657 R17 4.53534 0.01036 0.00000 0.00000 0.00000 4.53534 R18 2.06445 -0.00444 0.00144 -0.00072 0.00073 2.06517 R19 2.68421 -0.01467 0.01121 0.00015 0.01136 2.69557 R20 2.69298 -0.01425 0.01116 -0.00020 0.01096 2.70394 A1 2.06398 -0.00247 -0.00233 -0.00028 -0.00245 2.06154 A2 2.13499 -0.00091 -0.01770 0.00018 -0.01874 2.11625 A3 2.07311 0.00335 0.01744 -0.00013 0.01796 2.09107 A4 2.06347 -0.00244 -0.00239 -0.00040 -0.00267 2.06080 A5 2.13423 -0.00085 -0.01771 0.00012 -0.01872 2.11551 A6 2.07406 0.00327 0.01741 0.00017 0.01819 2.09224 A7 2.11902 0.00090 0.00288 0.00058 0.00331 2.12233 A8 2.00064 0.00311 -0.02051 0.00241 -0.01803 1.98261 A9 2.16301 -0.00401 0.01755 -0.00294 0.01468 2.17769 A10 2.09888 0.00154 -0.00056 -0.00001 -0.00058 2.09830 A11 2.15416 -0.00171 0.01772 -0.00148 0.01624 2.17041 A12 2.03014 0.00016 -0.01716 0.00150 -0.01566 2.01447 A13 2.09857 0.00156 -0.00071 -0.00001 -0.00074 2.09783 A14 2.03026 0.00015 -0.01711 0.00150 -0.01560 2.01466 A15 2.15435 -0.00171 0.01781 -0.00149 0.01634 2.17068 A16 2.11883 0.00093 0.00283 0.00060 0.00327 2.12211 A17 2.00083 0.00310 -0.02027 0.00239 -0.01781 1.98302 A18 2.16297 -0.00402 0.01736 -0.00292 0.01452 2.17749 A19 2.05812 0.00211 0.02904 0.00425 0.03306 2.09118 A20 1.61353 -0.00026 -0.01219 -0.00055 -0.01372 1.59981 A21 2.13915 0.00152 -0.02433 0.00581 -0.01860 2.12056 A22 1.75855 0.00639 -0.02863 0.01476 -0.01238 1.74617 A23 2.08359 -0.00414 -0.00482 -0.01067 -0.01517 2.06842 A24 1.41084 0.00089 0.03516 -0.00551 0.02993 1.44077 A25 2.05731 0.00221 0.02825 0.00456 0.03263 2.08995 A26 1.61724 -0.00043 -0.01057 -0.00102 -0.01242 1.60482 A27 2.14181 0.00130 -0.02206 0.00542 -0.01669 2.12513 A28 1.75983 0.00637 -0.02422 0.01477 -0.00815 1.75168 A29 2.08101 -0.00409 -0.00652 -0.01062 -0.01694 2.06407 A30 1.41522 0.00094 0.03225 -0.00570 0.02672 1.44194 A31 1.29159 0.00237 -0.02110 0.00122 -0.02145 1.27014 A32 1.87857 0.00465 0.07693 0.01078 0.08720 1.96577 A33 1.69074 0.00425 -0.01479 0.01584 0.00024 1.69098 A34 1.86129 0.00466 0.06084 0.00802 0.06859 1.92988 A35 1.67015 0.00449 -0.03423 0.01534 -0.01899 1.65117 A36 2.62527 -0.01192 -0.05456 -0.03203 -0.08656 2.53872 D1 -0.00021 0.00002 -0.00519 -0.00044 -0.00562 -0.00583 D2 2.97755 0.00020 -0.02400 -0.00121 -0.02497 2.95258 D3 -2.98017 -0.00010 0.01314 0.00126 0.01418 -2.96598 D4 -0.00240 0.00008 -0.00567 0.00049 -0.00516 -0.00757 D5 0.06476 -0.00034 0.00624 -0.00395 0.00253 0.06729 D6 -3.11116 -0.00022 0.00414 -0.00208 0.00232 -3.10884 D7 3.05057 -0.00060 -0.01432 -0.00556 -0.02042 3.03015 D8 -0.12536 -0.00048 -0.01642 -0.00369 -0.02063 -0.14599 D9 2.54346 0.00687 0.01076 0.01683 0.02676 2.57022 D10 0.73638 -0.00066 0.04471 -0.00049 0.04348 0.77985 D11 -0.67185 -0.00147 0.00895 0.00677 0.01566 -0.65619 D12 -0.43568 0.00727 0.03075 0.01855 0.04878 -0.38690 D13 -2.24277 -0.00026 0.06470 0.00123 0.06549 -2.17728 D14 2.63219 -0.00107 0.02893 0.00849 0.03768 2.66987 D15 -0.06404 0.00031 0.00107 0.00449 0.00533 -0.05871 D16 3.11088 0.00022 0.00343 0.00305 0.00623 3.11710 D17 -3.04758 0.00051 0.02215 0.00523 0.02792 -3.01965 D18 0.12734 0.00042 0.02452 0.00380 0.02882 0.15616 D19 -2.54669 -0.00678 -0.00987 -0.01726 -0.02638 -2.57307 D20 -0.73622 0.00066 -0.03797 -0.00010 -0.03730 -0.77352 D21 0.67944 0.00144 -0.00496 -0.00783 -0.01270 0.66675 D22 0.43012 -0.00712 -0.03038 -0.01808 -0.04803 0.38209 D23 2.24059 0.00032 -0.05849 -0.00093 -0.05895 2.18164 D24 -2.62693 0.00110 -0.02547 -0.00866 -0.03434 -2.66127 D25 0.06509 -0.00018 0.00241 -0.00420 -0.00156 0.06352 D26 -3.08110 -0.00034 0.00220 -0.00373 -0.00145 -3.08256 D27 -3.11302 0.00006 -0.00090 -0.00251 -0.00323 -3.11625 D28 0.02398 -0.00010 -0.00111 -0.00205 -0.00312 0.02086 D29 0.00073 0.00000 -0.00143 -0.00028 -0.00172 -0.00098 D30 3.13847 -0.00017 -0.00180 -0.00007 -0.00202 3.13646 D31 -3.13658 0.00015 -0.00132 -0.00071 -0.00190 -3.13847 D32 0.00116 -0.00002 -0.00169 -0.00050 -0.00220 -0.00103 D33 -0.06627 0.00019 -0.00298 0.00438 0.00117 -0.06510 D34 3.11293 -0.00010 0.00006 0.00222 0.00209 3.11502 D35 3.07946 0.00037 -0.00250 0.00416 0.00157 3.08103 D36 -0.02452 0.00008 0.00054 0.00199 0.00249 -0.02203 D37 -0.79072 -0.00075 -0.04986 -0.00022 -0.05014 -0.84086 D38 1.00345 0.00384 -0.00728 0.00630 -0.00080 1.00265 D39 -2.43096 -0.00449 -0.01591 -0.01196 -0.02794 -2.45890 D40 -2.86811 -0.00384 -0.07203 -0.00675 -0.07910 -2.94721 D41 -1.07394 0.00074 -0.02945 -0.00022 -0.02975 -1.10369 D42 1.77484 -0.00759 -0.03808 -0.01848 -0.05690 1.71794 D43 1.34909 0.00079 -0.07447 0.00605 -0.06837 1.28072 D44 -3.13992 0.00537 -0.03189 0.01258 -0.01903 3.12424 D45 -0.29114 -0.00296 -0.04053 -0.00569 -0.04617 -0.33731 D46 0.79036 0.00071 0.04822 0.00008 0.04833 0.83870 D47 -1.02611 -0.00378 -0.01517 -0.00994 -0.02530 -1.05142 D48 2.45782 0.00407 0.04010 0.01241 0.05280 2.51062 D49 2.86802 0.00390 0.07064 0.00688 0.07769 2.94571 D50 1.05154 -0.00059 0.00725 -0.00314 0.00405 1.05560 D51 -1.74771 0.00726 0.06251 0.01921 0.08216 -1.66555 D52 -1.35134 -0.00063 0.07048 -0.00583 0.06456 -1.28678 D53 3.11537 -0.00512 0.00709 -0.01585 -0.00907 3.10629 D54 0.31611 0.00273 0.06236 0.00650 0.06903 0.38515 Item Value Threshold Converged? Maximum Force 0.022292 0.000450 NO RMS Force 0.005003 0.000300 NO Maximum Displacement 0.191285 0.001800 NO RMS Displacement 0.043903 0.001200 NO Predicted change in Energy=-2.295517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472740 -0.768919 0.379658 2 6 0 0.469337 0.664725 0.377741 3 6 0 1.688186 1.364295 -0.091523 4 6 0 2.788024 0.694536 -0.440625 5 6 0 2.789801 -0.791977 -0.442881 6 6 0 1.691619 -1.464888 -0.094645 7 6 0 -0.673206 -1.480680 0.602253 8 6 0 -0.682537 1.370997 0.589920 9 1 0 1.597400 2.451520 -0.085354 10 1 0 3.720853 1.162055 -0.739754 11 1 0 3.723248 -1.256482 -0.744330 12 1 0 1.602825 -2.552220 -0.092653 13 1 0 -0.815939 -2.431904 0.116613 14 1 0 -0.824483 2.321482 0.102186 15 16 0 -1.927481 -0.059357 -0.881203 16 1 0 -1.421768 -1.146472 1.325390 17 1 0 -1.432857 1.043744 1.313958 18 8 0 -1.380719 -0.021844 -2.198155 19 8 0 -3.125826 -0.011777 -0.100769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433650 0.000000 3 C 2.499984 1.481621 0.000000 4 C 2.859214 2.459049 1.334201 0.000000 5 C 2.458836 2.860063 2.446736 1.486516 0.000000 6 C 1.481554 2.500475 2.829187 2.446409 1.334197 7 C 1.367240 2.441019 3.761832 4.218919 3.682260 8 C 2.440926 1.367718 2.466726 3.682990 4.219274 9 H 3.442720 2.163243 1.091027 2.151928 3.474179 10 H 3.941063 3.473973 2.143090 1.085459 2.184773 11 H 3.473740 3.941830 3.381731 2.184801 1.085339 12 H 2.163408 3.443081 3.917445 3.473789 2.151750 13 H 2.120238 3.362921 4.552482 4.803509 4.000470 14 H 3.363087 2.120081 2.695781 3.998975 4.801435 15 S 2.802554 2.802493 3.965277 4.795670 4.793913 16 H 2.150841 2.784735 4.240684 4.922445 4.581458 17 H 2.791051 2.153717 3.437883 4.584359 4.928204 18 O 3.261679 3.244892 3.972085 4.580451 4.589916 19 O 3.708605 3.689420 5.006832 5.965568 5.976654 6 7 8 9 10 6 C 0.000000 7 C 2.465424 0.000000 8 C 3.761315 2.851719 0.000000 9 H 3.917552 4.592456 2.611827 0.000000 10 H 3.381536 5.300263 4.604512 2.569048 0.000000 11 H 2.143138 4.603516 5.300455 4.324669 2.418543 12 H 1.090954 2.609868 4.591342 5.003749 4.324421 13 H 2.695848 1.077519 3.834564 5.450948 5.850845 14 H 4.550396 3.837888 1.077708 2.432611 4.765837 15 S 3.961322 2.407074 2.400000 4.400302 5.780616 16 H 3.436723 1.093145 2.724891 4.904194 6.003387 17 H 4.247323 2.730625 1.092843 3.622481 5.549095 18 O 3.993293 3.235903 3.193873 4.410289 5.436413 19 O 5.031833 2.944021 2.891155 5.327000 6.975900 11 12 13 14 15 11 H 0.000000 12 H 2.569010 0.000000 13 H 4.767291 2.430780 0.000000 14 H 5.848100 5.448189 4.753416 0.000000 15 S 5.777766 4.393090 2.803595 2.802151 0.000000 16 H 5.546804 3.624243 1.865612 3.725544 2.511298 17 H 6.009411 4.911709 3.727514 1.863095 2.506036 18 O 5.448708 4.442689 3.389029 3.330487 1.426436 19 O 6.990943 5.367873 3.352588 3.283515 1.430864 16 17 18 19 16 H 0.000000 17 H 2.190274 0.000000 18 O 3.698898 3.670577 0.000000 19 O 2.495050 2.445756 2.728466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636494 0.726127 -0.618335 2 6 0 0.626518 -0.707423 -0.631972 3 6 0 1.800190 -1.418257 -0.073035 4 6 0 2.871119 -0.757987 0.371089 5 6 0 2.879373 0.728395 0.389316 6 6 0 1.816045 1.410687 -0.039509 7 6 0 -0.484447 1.446233 -0.925393 8 6 0 -0.507533 -1.405330 -0.944233 9 1 0 1.705328 -2.504862 -0.098116 10 1 0 3.774539 -1.233516 0.739771 11 1 0 3.787401 1.184801 0.770288 12 1 0 1.732581 2.498441 -0.037102 13 1 0 -0.661791 2.393176 -0.442800 14 1 0 -0.692790 -2.359996 -0.479746 15 16 0 -1.861151 0.016482 0.436408 16 1 0 -1.173448 1.123454 -1.710286 17 1 0 -1.195248 -1.066674 -1.723120 18 8 0 -1.423063 -0.037448 1.792833 19 8 0 -2.992525 -0.016702 -0.438957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928786 0.7029684 0.6572288 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 338.3828460211 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001945 0.000627 0.000465 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.187603810796E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.011713941 -0.023963681 -0.000486367 2 6 0.011084490 0.023772702 -0.000649016 3 6 -0.022654962 0.004360224 0.006776041 4 6 0.011994980 -0.026713788 -0.003861569 5 6 0.011894523 0.026755983 -0.003836820 6 6 -0.022503668 -0.004368495 0.006847526 7 6 -0.001001762 0.006013291 -0.004908311 8 6 0.000083641 -0.005564654 -0.004495336 9 1 0.004825146 -0.000038865 -0.001400196 10 1 -0.000200682 0.002655294 -0.000361347 11 1 -0.000193453 -0.002656002 -0.000400695 12 1 0.004840644 0.000040225 -0.001352433 13 1 -0.000276755 -0.008060754 0.010381063 14 1 -0.000388171 0.007984046 0.010185203 15 16 -0.001016192 0.001261917 -0.000671509 16 1 0.000007838 -0.005760988 -0.002732996 17 1 0.000240036 0.005534969 -0.002582248 18 8 -0.015028903 -0.000404543 0.012811992 19 8 0.006579308 -0.000846879 -0.019262982 ------------------------------------------------------------------- Cartesian Forces: Max 0.026755983 RMS 0.009999484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020112999 RMS 0.005117672 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -3.38D-03 DEPred=-2.30D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 4.0363D+00 9.5983D-01 Trust test= 1.47D+00 RLast= 3.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.01124 0.01455 0.01686 0.01820 Eigenvalues --- 0.02078 0.02097 0.02104 0.02111 0.02136 Eigenvalues --- 0.02221 0.02724 0.03034 0.04003 0.04818 Eigenvalues --- 0.05050 0.05957 0.06398 0.07779 0.08253 Eigenvalues --- 0.08691 0.09208 0.15990 0.16000 0.16090 Eigenvalues --- 0.17135 0.20800 0.20913 0.21979 0.22906 Eigenvalues --- 0.23884 0.31301 0.32233 0.32602 0.32602 Eigenvalues --- 0.33441 0.34873 0.34948 0.34984 0.35110 Eigenvalues --- 0.41723 0.42409 0.46096 0.46370 0.48207 Eigenvalues --- 0.57698 0.70882 0.97374 1.467621000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.91766410D-03 EMin= 5.87337810D-03 Quartic linear search produced a step of 0.92980. Iteration 1 RMS(Cart)= 0.03791477 RMS(Int)= 0.00114215 Iteration 2 RMS(Cart)= 0.00128095 RMS(Int)= 0.00045624 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00045624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045624 Iteration 1 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 0.02011 0.01176 0.00618 0.01737 2.72658 R2 2.79973 -0.00668 0.00532 -0.00467 0.00060 2.80033 R3 2.58371 0.00423 -0.00784 0.00466 -0.00346 2.58025 R4 2.79986 -0.00675 0.00558 -0.00506 0.00048 2.80034 R5 2.58461 0.00382 -0.00696 0.00167 -0.00548 2.57913 R6 2.52127 0.01445 -0.00203 0.00184 -0.00014 2.52114 R7 2.06174 -0.00045 -0.00235 -0.00024 -0.00259 2.05915 R8 2.80911 -0.01679 0.00994 -0.00895 0.00109 2.81020 R9 2.05122 0.00107 -0.00018 0.00043 0.00024 2.05146 R10 2.52127 0.01445 -0.00205 0.00196 -0.00005 2.52122 R11 2.05099 0.00108 -0.00029 0.00045 0.00015 2.05115 R12 2.06160 -0.00044 -0.00241 -0.00021 -0.00262 2.05898 R13 2.03622 0.00247 0.00112 0.00188 0.00299 2.03921 R14 4.54871 0.00956 0.00000 0.00000 0.00000 4.54871 R15 2.06575 -0.00357 0.00106 -0.00127 -0.00021 2.06554 R16 2.03657 0.00248 0.00151 0.00157 0.00308 2.03965 R17 4.53534 0.01002 0.00000 0.00000 0.00000 4.53534 R18 2.06517 -0.00353 0.00068 -0.00129 -0.00061 2.06456 R19 2.69557 -0.01760 0.01057 -0.00164 0.00893 2.70450 R20 2.70394 -0.01604 0.01019 -0.00141 0.00878 2.71272 A1 2.06154 -0.00173 -0.00227 -0.00160 -0.00372 2.05782 A2 2.11625 -0.00031 -0.01742 0.00255 -0.01603 2.10022 A3 2.09107 0.00206 0.01670 -0.00108 0.01621 2.10729 A4 2.06080 -0.00169 -0.00248 -0.00108 -0.00344 2.05737 A5 2.11551 -0.00017 -0.01740 0.00274 -0.01572 2.09979 A6 2.09224 0.00190 0.01691 -0.00151 0.01597 2.10822 A7 2.12233 0.00000 0.00308 0.00105 0.00398 2.12631 A8 1.98261 0.00516 -0.01676 0.00639 -0.01030 1.97231 A9 2.17769 -0.00514 0.01365 -0.00742 0.00631 2.18400 A10 2.09830 0.00174 -0.00054 0.00045 -0.00011 2.09818 A11 2.17041 -0.00336 0.01510 -0.00516 0.00995 2.18036 A12 2.01447 0.00162 -0.01456 0.00472 -0.00984 2.00464 A13 2.09783 0.00174 -0.00069 0.00047 -0.00024 2.09760 A14 2.01466 0.00162 -0.01450 0.00466 -0.00983 2.00483 A15 2.17068 -0.00336 0.01519 -0.00513 0.01007 2.18075 A16 2.12211 -0.00001 0.00304 0.00116 0.00404 2.12615 A17 1.98302 0.00515 -0.01656 0.00640 -0.01009 1.97294 A18 2.17749 -0.00514 0.01350 -0.00753 0.00605 2.18354 A19 2.09118 0.00105 0.03074 0.00449 0.03516 2.12634 A20 1.59981 -0.00079 -0.01276 0.00450 -0.00891 1.59090 A21 2.12056 0.00215 -0.01729 0.00921 -0.00821 2.11235 A22 1.74617 0.00705 -0.01151 0.02492 0.01409 1.76027 A23 2.06842 -0.00372 -0.01410 -0.01560 -0.02999 2.03843 A24 1.44077 0.00014 0.02783 -0.00632 0.02165 1.46242 A25 2.08995 0.00114 0.03034 0.00442 0.03466 2.12461 A26 1.60482 -0.00089 -0.01155 0.00446 -0.00765 1.59717 A27 2.12513 0.00187 -0.01552 0.00821 -0.00742 2.11771 A28 1.75168 0.00694 -0.00758 0.02402 0.01694 1.76862 A29 2.06407 -0.00361 -0.01575 -0.01475 -0.03083 2.03324 A30 1.44194 0.00025 0.02484 -0.00622 0.01868 1.46061 A31 1.27014 0.00318 -0.01995 0.00578 -0.01571 1.25443 A32 1.96577 0.00201 0.08108 0.01386 0.09338 2.05915 A33 1.69098 0.00519 0.00023 0.01047 0.01035 1.70133 A34 1.92988 0.00190 0.06377 0.01176 0.07383 2.00371 A35 1.65117 0.00561 -0.01765 0.01229 -0.00516 1.64601 A36 2.53872 -0.00991 -0.08048 -0.03200 -0.11126 2.42746 D1 -0.00583 0.00006 -0.00522 0.00044 -0.00477 -0.01060 D2 2.95258 0.00051 -0.02321 0.00116 -0.02164 2.93095 D3 -2.96598 -0.00030 0.01319 0.00141 0.01418 -2.95181 D4 -0.00757 0.00015 -0.00480 0.00212 -0.00269 -0.01026 D5 0.06729 -0.00054 0.00235 -0.00446 -0.00192 0.06538 D6 -3.10884 -0.00035 0.00216 -0.00389 -0.00155 -3.11039 D7 3.03015 -0.00042 -0.01898 -0.00502 -0.02442 3.00573 D8 -0.14599 -0.00024 -0.01918 -0.00444 -0.02405 -0.17003 D9 2.57022 0.00663 0.02488 0.02143 0.04594 2.61617 D10 0.77985 -0.00127 0.04042 -0.01094 0.02912 0.80897 D11 -0.65619 -0.00083 0.01456 -0.00579 0.00877 -0.64742 D12 -0.38690 0.00666 0.04535 0.02245 0.06759 -0.31931 D13 -2.17728 -0.00124 0.06089 -0.00992 0.05077 -2.12651 D14 2.66987 -0.00080 0.03503 -0.00477 0.03042 2.70029 D15 -0.05871 0.00044 0.00496 0.00378 0.00856 -0.05015 D16 3.11710 0.00031 0.00579 0.00327 0.00888 3.12598 D17 -3.01965 0.00022 0.02596 0.00262 0.02897 -2.99068 D18 0.15616 0.00008 0.02680 0.00211 0.02929 0.18545 D19 -2.57307 -0.00655 -0.02453 -0.02300 -0.04723 -2.62030 D20 -0.77352 0.00119 -0.03469 0.00836 -0.02592 -0.79945 D21 0.66675 0.00084 -0.01180 0.00342 -0.00836 0.65839 D22 0.38209 -0.00647 -0.04466 -0.02221 -0.06673 0.31536 D23 2.18164 0.00127 -0.05481 0.00914 -0.04542 2.13622 D24 -2.66127 0.00092 -0.03193 0.00420 -0.02786 -2.68913 D25 0.06352 -0.00038 -0.00145 -0.00405 -0.00534 0.05819 D26 -3.08256 -0.00048 -0.00135 -0.00319 -0.00449 -3.08704 D27 -3.11625 0.00000 -0.00300 -0.00318 -0.00604 -3.12228 D28 0.02086 -0.00011 -0.00290 -0.00232 -0.00519 0.01567 D29 -0.00098 0.00001 -0.00160 0.00001 -0.00160 -0.00258 D30 3.13646 -0.00013 -0.00188 0.00068 -0.00131 3.13515 D31 -3.13847 0.00012 -0.00176 -0.00075 -0.00241 -3.14089 D32 -0.00103 -0.00002 -0.00204 -0.00008 -0.00213 -0.00316 D33 -0.06510 0.00037 0.00109 0.00424 0.00515 -0.05995 D34 3.11502 -0.00005 0.00194 0.00329 0.00506 3.12008 D35 3.08103 0.00051 0.00146 0.00348 0.00489 3.08592 D36 -0.02203 0.00008 0.00232 0.00253 0.00480 -0.01723 D37 -0.84086 -0.00004 -0.04662 0.01099 -0.03602 -0.87689 D38 1.00265 0.00274 -0.00074 0.02311 0.02325 1.02591 D39 -2.45890 -0.00469 -0.02598 0.00063 -0.02556 -2.48446 D40 -2.94721 -0.00192 -0.07355 0.00191 -0.07208 -3.01929 D41 -1.10369 0.00086 -0.02767 0.01404 -0.01280 -1.11649 D42 1.71794 -0.00657 -0.05290 -0.00844 -0.06161 1.65633 D43 1.28072 0.00223 -0.06357 0.01996 -0.04414 1.23658 D44 3.12424 0.00501 -0.01769 0.03209 0.01513 3.13937 D45 -0.33731 -0.00243 -0.04293 0.00961 -0.03368 -0.37099 D46 0.83870 0.00011 0.04494 -0.00974 0.03554 0.87424 D47 -1.05142 -0.00262 -0.02353 -0.02412 -0.04855 -1.09996 D48 2.51062 0.00401 0.04910 -0.00220 0.04733 2.55795 D49 2.94571 0.00210 0.07224 -0.00059 0.07198 3.01769 D50 1.05560 -0.00063 0.00377 -0.01497 -0.01211 1.04349 D51 -1.66555 0.00600 0.07639 0.00694 0.08377 -1.58178 D52 -1.28678 -0.00189 0.06003 -0.01769 0.04280 -1.24398 D53 3.10629 -0.00462 -0.00844 -0.03207 -0.04129 3.06500 D54 0.38515 0.00201 0.06419 -0.01015 0.05458 0.43973 Item Value Threshold Converged? Maximum Force 0.019110 0.000450 NO RMS Force 0.004980 0.000300 NO Maximum Displacement 0.177859 0.001800 NO RMS Displacement 0.037895 0.001200 NO Predicted change in Energy=-2.559147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481838 -0.774691 0.405081 2 6 0 0.476791 0.668137 0.401208 3 6 0 1.691524 1.364008 -0.084733 4 6 0 2.784659 0.695122 -0.455602 5 6 0 2.786686 -0.791962 -0.459866 6 6 0 1.695928 -1.465294 -0.089892 7 6 0 -0.673293 -1.467725 0.628048 8 6 0 -0.685162 1.353412 0.608550 9 1 0 1.595980 2.449340 -0.068006 10 1 0 3.716207 1.153639 -0.772589 11 1 0 3.718242 -1.246222 -0.782338 12 1 0 1.602600 -2.550819 -0.080961 13 1 0 -0.845197 -2.441493 0.195971 14 1 0 -0.856642 2.325390 0.171715 15 16 0 -1.870000 -0.066777 -0.920901 16 1 0 -1.416825 -1.108133 1.343997 17 1 0 -1.431865 1.002235 1.324584 18 8 0 -1.405709 -0.012031 -2.273547 19 8 0 -3.106545 0.000700 -0.194888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442842 0.000000 3 C 2.505453 1.481875 0.000000 4 C 2.864282 2.461932 1.334128 0.000000 5 C 2.461860 2.865127 2.447103 1.487091 0.000000 6 C 1.481872 2.505793 2.829311 2.446728 1.334170 7 C 1.365408 2.436402 3.757544 4.220147 3.689400 8 C 2.435593 1.364818 2.475760 3.688553 4.218752 9 H 3.443763 2.155327 1.089658 2.154175 3.475252 10 H 3.945441 3.479558 2.148660 1.085587 2.178800 11 H 3.479456 3.946208 3.377505 2.178795 1.085421 12 H 2.155684 3.444069 3.915839 3.474731 2.153882 13 H 2.140789 3.385198 4.582094 4.841359 4.042481 14 H 3.384744 2.139439 2.735538 4.038610 4.836384 15 S 2.791150 2.792042 3.928203 4.739499 4.735311 16 H 2.144217 2.762203 4.220732 4.913527 4.585127 17 H 2.768612 2.146442 3.445666 4.587206 4.919306 18 O 3.364451 3.340770 4.034506 4.622140 4.633994 19 O 3.719905 3.693386 4.989210 5.937717 5.952201 6 7 8 9 10 6 C 0.000000 7 C 2.475612 0.000000 8 C 3.755332 2.821230 0.000000 9 H 3.915971 4.580120 2.619617 0.000000 10 H 3.377338 5.301042 4.617304 2.582758 0.000000 11 H 2.148774 4.617774 5.299305 4.321047 2.399882 12 H 1.089566 2.618296 4.577369 5.000181 4.320729 13 H 2.737152 1.079103 3.820620 5.472593 5.888080 14 H 4.577481 3.824863 1.079338 2.467425 4.814109 15 S 3.919473 2.407074 2.400000 4.367070 5.719888 16 H 3.445697 1.093036 2.671220 4.870971 5.995295 17 H 4.227591 2.676060 1.092518 3.633355 5.560908 18 O 4.062077 3.327872 3.269573 4.464627 5.463120 19 O 5.022341 2.958752 2.887636 5.303366 6.943555 11 12 13 14 15 11 H 0.000000 12 H 2.582605 0.000000 13 H 4.817753 2.465837 0.000000 14 H 5.881853 5.467095 4.766958 0.000000 15 S 5.713033 4.351427 2.817250 2.818363 0.000000 16 H 5.559612 3.637138 1.850019 3.671121 2.533684 17 H 6.001523 4.879316 3.671131 1.846815 2.525263 18 O 5.477390 4.505862 3.509270 3.426998 1.431159 19 O 6.962589 5.357171 3.351234 3.255863 1.435511 16 17 18 19 16 H 0.000000 17 H 2.110511 0.000000 18 O 3.779972 3.738444 0.000000 19 O 2.540242 2.473140 2.685858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649333 0.735928 -0.645422 2 6 0 0.635845 -0.706688 -0.667138 3 6 0 1.794613 -1.419395 -0.079551 4 6 0 2.851003 -0.764761 0.405622 5 6 0 2.860953 0.721988 0.435918 6 6 0 1.814373 1.409316 -0.024798 7 6 0 -0.475274 1.440956 -0.965633 8 6 0 -0.504777 -1.379952 -0.996416 9 1 0 1.695021 -2.503573 -0.124199 10 1 0 3.745377 -1.235269 0.802127 11 1 0 3.759932 1.164014 0.853755 12 1 0 1.728417 2.495486 -0.023727 13 1 0 -0.682248 2.408559 -0.535087 14 1 0 -0.722698 -2.357852 -0.594927 15 16 0 -1.822474 0.022932 0.437317 16 1 0 -1.148930 1.098819 -1.755480 17 1 0 -1.177595 -1.011413 -1.774291 18 8 0 -1.489990 -0.057856 1.826973 19 8 0 -2.984275 -0.023397 -0.404564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530838 0.7022809 0.6627921 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 337.9102985780 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003396 0.002771 0.000490 Ang= -0.51 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) = 0.150029683496E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0004 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 0.012442875 -0.017630856 -0.003184644 2 6 0.012657046 0.016658767 -0.003488624 3 6 -0.023392019 0.004431106 0.008518634 4 6 0.011330309 -0.027047164 -0.003862173 5 6 0.011137127 0.027093186 -0.003814930 6 6 -0.023342181 -0.004459269 0.008701909 7 6 -0.000925781 0.002403205 -0.003430008 8 6 -0.000795845 -0.001454614 -0.002891244 9 1 0.005447614 0.000911383 -0.001892659 10 1 -0.000707523 0.003631641 -0.000204717 11 1 -0.000693600 -0.003639269 -0.000237830 12 1 0.005464619 -0.000891282 -0.001797741 13 1 0.001721387 -0.005462940 0.008896476 14 1 0.001485716 0.005451958 0.008668623 15 16 -0.007135565 0.002423064 -0.003598875 16 1 -0.001133022 -0.004745173 -0.002698835 17 1 -0.000997644 0.004528308 -0.002432065 18 8 -0.010721132 -0.000826723 0.015242518 19 8 0.008157620 -0.001375329 -0.016493813 ------------------------------------------------------------------- Cartesian Forces: Max 0.027093186 RMS 0.009471783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017916059 RMS 0.004719769 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -3.76D-03 DEPred=-2.56D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 4.0363D+00 9.4905D-01 Trust test= 1.47D+00 RLast= 3.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01105 0.01476 0.01703 0.01928 Eigenvalues --- 0.02064 0.02097 0.02101 0.02105 0.02135 Eigenvalues --- 0.02223 0.02693 0.02964 0.03859 0.04369 Eigenvalues --- 0.04997 0.05906 0.06321 0.07746 0.08248 Eigenvalues --- 0.08346 0.08693 0.15990 0.16000 0.16116 Eigenvalues --- 0.17133 0.20229 0.20477 0.21981 0.23134 Eigenvalues --- 0.23704 0.31237 0.32198 0.32602 0.32602 Eigenvalues --- 0.33452 0.34873 0.34948 0.34984 0.35128 Eigenvalues --- 0.41717 0.42462 0.46097 0.46418 0.48391 Eigenvalues --- 0.57664 0.60082 0.97387 1.091071000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.03520065D-03 EMin= 5.61203646D-03 Quartic linear search produced a step of 0.95908. Iteration 1 RMS(Cart)= 0.03831907 RMS(Int)= 0.00153631 Iteration 2 RMS(Cart)= 0.00152412 RMS(Int)= 0.00064390 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00064390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064390 Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72658 0.01530 0.01666 0.00936 0.02544 2.75201 R2 2.80033 -0.00789 0.00058 -0.00697 -0.00643 2.79391 R3 2.58025 0.00412 -0.00332 -0.00505 -0.00864 2.57161 R4 2.80034 -0.00777 0.00046 -0.00639 -0.00597 2.79436 R5 2.57913 0.00491 -0.00526 0.00072 -0.00476 2.57437 R6 2.52114 0.01342 -0.00013 0.00933 0.00924 2.53037 R7 2.05915 0.00040 -0.00248 0.00181 -0.00067 2.05848 R8 2.81020 -0.01618 0.00104 -0.01258 -0.01146 2.79874 R9 2.05146 0.00099 0.00023 0.00163 0.00186 2.05333 R10 2.52122 0.01337 -0.00005 0.00912 0.00911 2.53032 R11 2.05115 0.00100 0.00015 0.00166 0.00181 2.05295 R12 2.05898 0.00041 -0.00251 0.00177 -0.00074 2.05824 R13 2.03921 0.00109 0.00287 0.00030 0.00317 2.04238 R14 4.54871 0.00859 0.00000 0.00000 0.00000 4.54871 R15 2.06554 -0.00256 -0.00020 -0.00251 -0.00270 2.06284 R16 2.03965 0.00117 0.00295 0.00068 0.00363 2.04328 R17 4.53534 0.00883 0.00000 0.00000 0.00000 4.53534 R18 2.06456 -0.00237 -0.00059 -0.00164 -0.00223 2.06233 R19 2.70450 -0.01792 0.00856 -0.00721 0.00135 2.70585 R20 2.71272 -0.01543 0.00842 -0.00594 0.00248 2.71521 A1 2.05782 -0.00070 -0.00356 0.00053 -0.00292 2.05490 A2 2.10022 0.00041 -0.01537 0.00395 -0.01223 2.08800 A3 2.10729 0.00038 0.01555 -0.00299 0.01302 2.12031 A4 2.05737 -0.00074 -0.00330 -0.00006 -0.00325 2.05412 A5 2.09979 0.00039 -0.01508 0.00407 -0.01175 2.08804 A6 2.10822 0.00046 0.01532 -0.00238 0.01340 2.12162 A7 2.12631 -0.00089 0.00382 -0.00151 0.00214 2.12844 A8 1.97231 0.00645 -0.00988 0.01685 0.00705 1.97937 A9 2.18400 -0.00555 0.00605 -0.01518 -0.00905 2.17494 A10 2.09818 0.00162 -0.00011 0.00169 0.00154 2.09972 A11 2.18036 -0.00445 0.00954 -0.01375 -0.00419 2.17617 A12 2.00464 0.00283 -0.00943 0.01206 0.00265 2.00729 A13 2.09760 0.00164 -0.00023 0.00177 0.00149 2.09909 A14 2.00483 0.00282 -0.00943 0.01206 0.00265 2.00748 A15 2.18075 -0.00446 0.00966 -0.01383 -0.00415 2.17661 A16 2.12615 -0.00086 0.00388 -0.00151 0.00221 2.12836 A17 1.97294 0.00641 -0.00967 0.01659 0.00700 1.97993 A18 2.18354 -0.00553 0.00580 -0.01493 -0.00905 2.17449 A19 2.12634 -0.00034 0.03372 -0.00626 0.02667 2.15301 A20 1.59090 -0.00093 -0.00854 0.00031 -0.00852 1.58239 A21 2.11235 0.00244 -0.00788 0.01848 0.01023 2.12258 A22 1.76027 0.00670 0.01352 0.04825 0.06103 1.82130 A23 2.03843 -0.00267 -0.02876 -0.01466 -0.04391 1.99452 A24 1.46242 -0.00066 0.02076 -0.02613 -0.00519 1.45723 A25 2.12461 -0.00004 0.03324 -0.00467 0.02778 2.15238 A26 1.59717 -0.00122 -0.00733 -0.00225 -0.00985 1.58732 A27 2.11771 0.00203 -0.00711 0.01709 0.00963 2.12734 A28 1.76862 0.00656 0.01625 0.04523 0.06067 1.82929 A29 2.03324 -0.00261 -0.02957 -0.01457 -0.04451 1.98873 A30 1.46061 -0.00036 0.01791 -0.02487 -0.00679 1.45382 A31 1.25443 0.00311 -0.01507 0.00679 -0.00944 1.24498 A32 2.05915 -0.00058 0.08956 -0.00961 0.07739 2.13654 A33 1.70133 0.00536 0.00992 0.00866 0.01865 1.71998 A34 2.00371 -0.00057 0.07081 -0.00504 0.06260 2.06631 A35 1.64601 0.00583 -0.00495 0.02040 0.01568 1.66169 A36 2.42746 -0.00692 -0.10671 -0.00842 -0.11288 2.31458 D1 -0.01060 0.00008 -0.00457 0.00293 -0.00163 -0.01223 D2 2.93095 0.00072 -0.02075 0.01165 -0.00866 2.92229 D3 -2.95181 -0.00043 0.01360 -0.00498 0.00817 -2.94364 D4 -0.01026 0.00021 -0.00258 0.00375 0.00114 -0.00912 D5 0.06538 -0.00066 -0.00184 -0.01098 -0.01274 0.05264 D6 -3.11039 -0.00044 -0.00148 -0.00653 -0.00791 -3.11829 D7 3.00573 -0.00015 -0.02342 -0.00221 -0.02580 2.97993 D8 -0.17003 0.00008 -0.02306 0.00224 -0.02097 -0.19100 D9 2.61617 0.00585 0.04406 0.04822 0.09256 2.70872 D10 0.80897 -0.00147 0.02792 -0.00829 0.01962 0.82858 D11 -0.64742 -0.00002 0.00841 0.02295 0.03149 -0.61594 D12 -0.31931 0.00545 0.06482 0.03966 0.10472 -0.21459 D13 -2.12651 -0.00187 0.04869 -0.01686 0.03178 -2.09473 D14 2.70029 -0.00042 0.02917 0.01438 0.04365 2.74394 D15 -0.05015 0.00053 0.00821 0.00672 0.01485 -0.03530 D16 3.12598 0.00035 0.00852 0.00211 0.01052 3.13650 D17 -2.99068 -0.00010 0.02778 -0.00282 0.02508 -2.96560 D18 0.18545 -0.00029 0.02809 -0.00744 0.02075 0.20620 D19 -2.62030 -0.00575 -0.04530 -0.04783 -0.09342 -2.71373 D20 -0.79945 0.00127 -0.02486 0.00370 -0.02111 -0.82055 D21 0.65839 0.00001 -0.00802 -0.02754 -0.03568 0.62271 D22 0.31536 -0.00523 -0.06400 -0.03854 -0.10280 0.21256 D23 2.13622 0.00179 -0.04356 0.01298 -0.03049 2.10573 D24 -2.68913 0.00053 -0.02672 -0.01826 -0.04506 -2.73419 D25 0.05819 -0.00053 -0.00512 -0.00871 -0.01380 0.04439 D26 -3.08704 -0.00057 -0.00430 -0.00809 -0.01237 -3.09941 D27 -3.12228 -0.00007 -0.00579 -0.00282 -0.00861 -3.13090 D28 0.01567 -0.00010 -0.00497 -0.00220 -0.00718 0.00849 D29 -0.00258 0.00001 -0.00153 0.00064 -0.00089 -0.00347 D30 3.13515 -0.00006 -0.00126 0.00127 -0.00001 3.13514 D31 -3.14089 0.00006 -0.00231 0.00013 -0.00217 3.14013 D32 -0.00316 -0.00001 -0.00204 0.00076 -0.00129 -0.00445 D33 -0.05995 0.00053 0.00494 0.00929 0.01419 -0.04577 D34 3.12008 0.00002 0.00486 0.00361 0.00844 3.12853 D35 3.08592 0.00059 0.00469 0.00853 0.01320 3.09912 D36 -0.01723 0.00008 0.00460 0.00285 0.00745 -0.00978 D37 -0.87689 0.00045 -0.03455 0.00664 -0.02842 -0.90531 D38 1.02591 0.00129 0.02230 0.00550 0.02937 1.05527 D39 -2.48446 -0.00437 -0.02451 -0.01297 -0.03777 -2.52223 D40 -3.01929 0.00003 -0.06913 0.00590 -0.06405 -3.08334 D41 -1.11649 0.00087 -0.01228 0.00476 -0.00626 -1.12276 D42 1.65633 -0.00478 -0.05909 -0.01372 -0.07340 1.58293 D43 1.23658 0.00304 -0.04234 0.02632 -0.01683 1.21975 D44 3.13937 0.00388 0.01451 0.02518 0.04096 -3.10286 D45 -0.37099 -0.00178 -0.03230 0.00670 -0.02618 -0.39717 D46 0.87424 -0.00058 0.03409 -0.00690 0.02764 0.90188 D47 -1.09996 -0.00115 -0.04656 0.00053 -0.04758 -1.14754 D48 2.55795 0.00331 0.04539 -0.00406 0.04180 2.59975 D49 3.01769 0.00012 0.06903 -0.00503 0.06475 3.08244 D50 1.04349 -0.00046 -0.01161 0.00240 -0.01047 1.03302 D51 -1.58178 0.00401 0.08034 -0.00219 0.07891 -1.50287 D52 -1.24398 -0.00277 0.04105 -0.02527 0.01644 -1.22754 D53 3.06500 -0.00335 -0.03960 -0.01784 -0.05878 3.00623 D54 0.43973 0.00112 0.05235 -0.02244 0.03060 0.47034 Item Value Threshold Converged? Maximum Force 0.017916 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.190932 0.001800 NO RMS Displacement 0.038362 0.001200 NO Predicted change in Energy=-3.341705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487707 -0.781922 0.422008 2 6 0 0.481818 0.674358 0.416529 3 6 0 1.692501 1.364593 -0.077856 4 6 0 2.780812 0.691405 -0.472013 5 6 0 2.782726 -0.789618 -0.476077 6 6 0 1.697151 -1.467040 -0.081717 7 6 0 -0.671768 -1.458649 0.644561 8 6 0 -0.686285 1.344058 0.623628 9 1 0 1.610811 2.450611 -0.056107 10 1 0 3.705807 1.152886 -0.806765 11 1 0 3.707156 -1.246956 -0.817375 12 1 0 1.617431 -2.553202 -0.067582 13 1 0 -0.847571 -2.466808 0.297008 14 1 0 -0.864792 2.350252 0.270314 15 16 0 -1.821554 -0.068974 -0.949428 16 1 0 -1.430725 -1.082528 1.333125 17 1 0 -1.448610 0.974383 1.311540 18 8 0 -1.436665 -0.001081 -2.326931 19 8 0 -3.096731 0.001065 -0.291031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456302 0.000000 3 C 2.511756 1.478714 0.000000 4 C 2.868500 2.464786 1.339015 0.000000 5 C 2.464493 2.869521 2.446997 1.481029 0.000000 6 C 1.478472 2.512145 2.831640 2.446536 1.338990 7 C 1.360835 2.435668 3.752646 4.217793 3.692826 8 C 2.436945 1.362297 2.480146 3.694205 4.218526 9 H 3.455319 2.157101 1.089303 2.153296 3.471144 10 H 3.950890 3.481314 2.151634 1.086573 2.175949 11 H 3.480973 3.951806 3.380223 2.175920 1.086376 12 H 2.157175 3.455593 3.918527 3.470517 2.152907 13 H 2.153470 3.412987 4.612171 4.871433 4.073044 14 H 3.415082 2.154845 2.762696 4.073481 4.870346 15 S 2.778817 2.779191 3.894013 4.689123 4.684312 16 H 2.144967 2.754018 4.211153 4.913492 4.594799 17 H 2.761377 2.148863 3.456771 4.598820 4.920516 18 O 3.445227 3.415167 4.088408 4.659117 4.674475 19 O 3.737605 3.709443 4.984114 5.920712 5.935270 6 7 8 9 10 6 C 0.000000 7 C 2.477767 0.000000 8 C 3.752407 2.802823 0.000000 9 H 3.918686 4.580766 2.638778 0.000000 10 H 3.380001 5.299965 4.623099 2.576157 0.000000 11 H 2.151685 4.621369 5.300205 4.318123 2.399866 12 H 1.089175 2.635455 4.579685 5.003830 4.317730 13 H 2.760177 1.080779 3.828237 5.509024 5.920621 14 H 4.610770 3.832108 1.081260 2.499046 4.846046 15 S 3.884431 2.407074 2.400000 4.350571 5.662598 16 H 3.454452 1.091606 2.635507 4.864563 5.996680 17 H 4.218712 2.639695 1.091340 3.661935 5.575580 18 O 4.124419 3.396960 3.328403 4.522671 5.485214 19 O 5.018012 2.981030 2.906971 5.311913 6.918612 11 12 13 14 15 11 H 0.000000 12 H 2.575931 0.000000 13 H 4.845144 2.493315 0.000000 14 H 5.918249 5.506311 4.817165 0.000000 15 S 5.654353 4.333088 2.872604 2.873294 0.000000 16 H 5.572209 3.662802 1.824785 3.637833 2.527862 17 H 6.004044 4.873032 3.637625 1.821542 2.517867 18 O 5.503622 4.576623 3.648547 3.549857 1.431873 19 O 6.937396 5.366332 3.390414 3.288668 1.436825 16 17 18 19 16 H 0.000000 17 H 2.057101 0.000000 18 O 3.816487 3.766980 0.000000 19 O 2.566638 2.496374 2.626920 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661080 0.749051 -0.661074 2 6 0 0.645105 -0.706781 -0.694460 3 6 0 1.790256 -1.420624 -0.089768 4 6 0 2.833588 -0.767855 0.437788 5 6 0 2.844733 0.712505 0.480874 6 6 0 1.812976 1.409834 -0.011167 7 6 0 -0.462840 1.442018 -0.990429 8 6 0 -0.497877 -1.360060 -1.044705 9 1 0 1.704319 -2.504929 -0.148735 10 1 0 3.713622 -1.246308 0.858814 11 1 0 3.729502 1.152376 0.932441 12 1 0 1.742372 2.496702 -0.005387 13 1 0 -0.668824 2.442640 -0.637710 14 1 0 -0.720349 -2.373177 -0.739381 15 16 0 -1.788327 0.023183 0.432242 16 1 0 -1.144799 1.090593 -1.766983 17 1 0 -1.178377 -0.965946 -1.801418 18 8 0 -1.556085 -0.083216 1.841144 19 8 0 -2.984710 -0.018208 -0.362378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9241300 0.7016812 0.6660548 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 337.4773113970 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004658 0.002837 0.000477 Ang= -0.63 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) = 0.102278462010E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0003 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 0.013107918 -0.007757223 -0.004987137 2 6 0.011806233 0.008236366 -0.004814941 3 6 -0.017954273 0.002601896 0.007628920 4 6 0.006865617 -0.021682807 -0.002421918 5 6 0.006761866 0.021746200 -0.002455049 6 6 -0.017636066 -0.002656811 0.007700522 7 6 -0.002330689 -0.003257189 -0.000002224 8 6 -0.000628031 0.002756428 -0.000151642 9 1 0.004766096 0.000950484 -0.001854320 10 1 -0.001080674 0.003569978 0.000030667 11 1 -0.001043340 -0.003580393 0.000023035 12 1 0.004815677 -0.000967795 -0.001737152 13 1 0.002813709 -0.002820127 0.005758901 14 1 0.002816196 0.002587007 0.005574973 15 16 -0.013191906 0.003042397 -0.007703043 16 1 -0.001540518 -0.003012865 -0.001700177 17 1 -0.001208933 0.002901454 -0.001427751 18 8 -0.004403528 -0.001135866 0.012976467 19 8 0.007264644 -0.001521134 -0.010438131 ------------------------------------------------------------------- Cartesian Forces: Max 0.021746200 RMS 0.007401508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013721255 RMS 0.003619473 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -4.78D-03 DEPred=-3.34D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0363D+00 1.0632D+00 Trust test= 1.43D+00 RLast= 3.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01093 0.01497 0.01715 0.01959 Eigenvalues --- 0.02082 0.02097 0.02103 0.02116 0.02137 Eigenvalues --- 0.02215 0.02613 0.03016 0.03708 0.04180 Eigenvalues --- 0.04980 0.05697 0.05970 0.07611 0.07791 Eigenvalues --- 0.08327 0.08754 0.15993 0.16000 0.16116 Eigenvalues --- 0.16887 0.18089 0.20210 0.21988 0.22757 Eigenvalues --- 0.23591 0.31245 0.32140 0.32601 0.32604 Eigenvalues --- 0.33448 0.34873 0.34926 0.34984 0.35121 Eigenvalues --- 0.41727 0.41755 0.43128 0.46103 0.46623 Eigenvalues --- 0.53938 0.57856 0.95405 0.976341000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.69441338D-03 EMin= 5.58320247D-03 Quartic linear search produced a step of 0.89600. Iteration 1 RMS(Cart)= 0.03422496 RMS(Int)= 0.00155492 Iteration 2 RMS(Cart)= 0.00134533 RMS(Int)= 0.00067441 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00067441 Iteration 1 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75201 0.00834 0.02279 0.00187 0.02422 2.77624 R2 2.79391 -0.00753 -0.00576 -0.01294 -0.01868 2.77522 R3 2.57161 0.00616 -0.00774 0.01627 0.00830 2.57990 R4 2.79436 -0.00775 -0.00535 -0.01432 -0.01965 2.77471 R5 2.57437 0.00468 -0.00427 0.00449 -0.00002 2.57435 R6 2.53037 0.00777 0.00828 0.00439 0.01265 2.54302 R7 2.05848 0.00055 -0.00060 0.00073 0.00013 2.05862 R8 2.79874 -0.01339 -0.01026 -0.02298 -0.03328 2.76546 R9 2.05333 0.00059 0.00167 0.00123 0.00290 2.05622 R10 2.53032 0.00778 0.00816 0.00471 0.01285 2.54317 R11 2.05295 0.00061 0.00162 0.00137 0.00299 2.05594 R12 2.05824 0.00059 -0.00066 0.00092 0.00025 2.05850 R13 2.04238 0.00032 0.00284 0.00140 0.00424 2.04662 R14 4.54871 0.00832 0.00000 0.00000 0.00000 4.54871 R15 2.06284 -0.00104 -0.00242 -0.00275 -0.00517 2.05767 R16 2.04328 0.00012 0.00325 0.00008 0.00333 2.04661 R17 4.53534 0.00835 0.00000 0.00000 0.00000 4.53534 R18 2.06233 -0.00104 -0.00200 -0.00310 -0.00510 2.05724 R19 2.70585 -0.01372 0.00121 -0.01003 -0.00882 2.69703 R20 2.71521 -0.01130 0.00223 -0.00868 -0.00645 2.70875 A1 2.05490 -0.00015 -0.00262 0.00043 -0.00222 2.05268 A2 2.08800 0.00079 -0.01095 0.00993 -0.00104 2.08695 A3 2.12031 -0.00053 0.01167 -0.00702 0.00461 2.12492 A4 2.05412 -0.00013 -0.00291 0.00170 -0.00123 2.05289 A5 2.08804 0.00111 -0.01053 0.01038 -0.00018 2.08786 A6 2.12162 -0.00084 0.01201 -0.00888 0.00311 2.12473 A7 2.12844 -0.00121 0.00191 -0.00382 -0.00198 2.12646 A8 1.97937 0.00593 0.00632 0.02489 0.03124 2.01060 A9 2.17494 -0.00472 -0.00811 -0.02097 -0.02906 2.14588 A10 2.09972 0.00141 0.00138 0.00287 0.00414 2.10386 A11 2.17617 -0.00447 -0.00375 -0.02194 -0.02563 2.15054 A12 2.00729 0.00306 0.00238 0.01907 0.02150 2.02879 A13 2.09909 0.00138 0.00134 0.00299 0.00421 2.10330 A14 2.00748 0.00307 0.00238 0.01895 0.02139 2.02887 A15 2.17661 -0.00445 -0.00371 -0.02194 -0.02560 2.15101 A16 2.12836 -0.00126 0.00198 -0.00370 -0.00180 2.12656 A17 1.97993 0.00596 0.00627 0.02486 0.03116 2.01109 A18 2.17449 -0.00469 -0.00811 -0.02109 -0.02918 2.14530 A19 2.15301 -0.00112 0.02390 -0.01987 0.00072 2.15373 A20 1.58239 -0.00104 -0.00763 0.00588 -0.00204 1.58035 A21 2.12258 0.00187 0.00917 0.01774 0.02623 2.14880 A22 1.82130 0.00515 0.05468 0.04691 0.10067 1.92197 A23 1.99452 -0.00126 -0.03934 -0.00312 -0.04221 1.95231 A24 1.45723 -0.00073 -0.00465 -0.01915 -0.02325 1.43398 A25 2.15238 -0.00115 0.02489 -0.02081 0.00099 2.15337 A26 1.58732 -0.00089 -0.00883 0.00686 -0.00227 1.58505 A27 2.12734 0.00171 0.00863 0.01528 0.02327 2.15061 A28 1.82929 0.00490 0.05436 0.04294 0.09641 1.92570 A29 1.98873 -0.00112 -0.03988 -0.00041 -0.04011 1.94862 A30 1.45382 -0.00053 -0.00608 -0.01414 -0.01976 1.43407 A31 1.24498 0.00223 -0.00846 0.01559 0.00693 1.25191 A32 2.13654 -0.00236 0.06934 -0.04423 0.02333 2.15987 A33 1.71998 0.00413 0.01671 0.00747 0.02376 1.74373 A34 2.06631 -0.00227 0.05609 -0.02811 0.02589 2.09220 A35 1.66169 0.00491 0.01405 0.03036 0.04410 1.70580 A36 2.31458 -0.00307 -0.10114 0.02430 -0.07555 2.23903 D1 -0.01223 0.00011 -0.00146 0.00495 0.00350 -0.00873 D2 2.92229 0.00068 -0.00776 0.02071 0.01300 2.93528 D3 -2.94364 -0.00042 0.00732 -0.01147 -0.00420 -2.94783 D4 -0.00912 0.00015 0.00102 0.00428 0.00530 -0.00382 D5 0.05264 -0.00061 -0.01141 -0.00913 -0.02050 0.03214 D6 -3.11829 -0.00041 -0.00708 -0.00683 -0.01370 -3.13200 D7 2.97993 0.00010 -0.02312 0.00979 -0.01337 2.96656 D8 -0.19100 0.00030 -0.01879 0.01210 -0.00657 -0.19757 D9 2.70872 0.00404 0.08293 0.03371 0.11666 2.82538 D10 0.82858 -0.00126 0.01758 -0.02308 -0.00564 0.82294 D11 -0.61594 0.00037 0.02821 -0.00302 0.02535 -0.59059 D12 -0.21459 0.00343 0.09383 0.01562 0.10951 -0.10508 D13 -2.09473 -0.00187 0.02847 -0.04117 -0.01279 -2.10752 D14 2.74394 -0.00024 0.03911 -0.02111 0.01820 2.76213 D15 -0.03530 0.00044 0.01330 0.00211 0.01536 -0.01994 D16 3.13650 0.00028 0.00942 -0.00101 0.00821 -3.13847 D17 -2.96560 -0.00038 0.02247 -0.01641 0.00608 -2.95952 D18 0.20620 -0.00054 0.01859 -0.01953 -0.00107 0.20513 D19 -2.71373 -0.00400 -0.08371 -0.03438 -0.11811 -2.83184 D20 -0.82055 0.00109 -0.01891 0.01787 -0.00090 -0.82145 D21 0.62271 -0.00020 -0.03197 0.00451 -0.02759 0.59512 D22 0.21256 -0.00331 -0.09211 -0.01660 -0.10876 0.10379 D23 2.10573 0.00178 -0.02731 0.03565 0.00845 2.11418 D24 -2.73419 0.00049 -0.04037 0.02230 -0.01824 -2.75243 D25 0.04439 -0.00050 -0.01236 -0.00548 -0.01789 0.02650 D26 -3.09941 -0.00047 -0.01108 -0.00536 -0.01642 -3.11583 D27 -3.13090 -0.00013 -0.00771 -0.00116 -0.00907 -3.13996 D28 0.00849 -0.00010 -0.00643 -0.00104 -0.00759 0.00090 D29 -0.00347 0.00003 -0.00080 0.00148 0.00068 -0.00279 D30 3.13514 0.00002 -0.00001 0.00191 0.00201 3.13715 D31 3.14013 0.00001 -0.00195 0.00141 -0.00063 3.13949 D32 -0.00445 0.00000 -0.00116 0.00184 0.00069 -0.00376 D33 -0.04577 0.00050 0.01271 0.00593 0.01869 -0.02707 D34 3.12853 0.00008 0.00757 0.00253 0.01029 3.13881 D35 3.09912 0.00049 0.01183 0.00537 0.01718 3.11630 D36 -0.00978 0.00008 0.00668 0.00198 0.00878 -0.00100 D37 -0.90531 0.00119 -0.02547 0.02626 0.00081 -0.90450 D38 1.05527 -0.00004 0.02631 0.00599 0.03376 1.08903 D39 -2.52223 -0.00297 -0.03384 -0.00568 -0.03938 -2.56161 D40 -3.08334 0.00171 -0.05739 0.03624 -0.02274 -3.10608 D41 -1.12276 0.00048 -0.00561 0.01597 0.01020 -1.11255 D42 1.58293 -0.00245 -0.06577 0.00430 -0.06294 1.51999 D43 1.21975 0.00325 -0.01508 0.04448 0.02918 1.24892 D44 -3.10286 0.00202 0.03670 0.02421 0.06213 -3.04073 D45 -0.39717 -0.00091 -0.02346 0.01255 -0.01102 -0.40819 D46 0.90188 -0.00091 0.02477 -0.02225 0.00246 0.90434 D47 -1.14754 0.00058 -0.04263 0.01865 -0.02539 -1.17293 D48 2.59975 0.00195 0.03745 -0.02359 0.01386 2.61361 D49 3.08244 -0.00141 0.05802 -0.03311 0.02633 3.10878 D50 1.03302 0.00008 -0.00938 0.00779 -0.00152 1.03150 D51 -1.50287 0.00144 0.07070 -0.03444 0.03773 -1.46514 D52 -1.22754 -0.00278 0.01473 -0.03754 -0.02263 -1.25017 D53 3.00623 -0.00128 -0.05266 0.00336 -0.05048 2.95574 D54 0.47034 0.00008 0.02742 -0.03887 -0.01123 0.45910 Item Value Threshold Converged? Maximum Force 0.013721 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.171309 0.001800 NO RMS Displacement 0.034072 0.001200 NO Predicted change in Energy=-3.341649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489043 -0.787713 0.415165 2 6 0 0.484211 0.681389 0.409404 3 6 0 1.690928 1.364228 -0.073824 4 6 0 2.778537 0.682580 -0.478046 5 6 0 2.780972 -0.780835 -0.479475 6 6 0 1.696346 -1.466287 -0.073404 7 6 0 -0.675931 -1.464485 0.635740 8 6 0 -0.682910 1.351798 0.619667 9 1 0 1.645696 2.452551 -0.058223 10 1 0 3.692396 1.165537 -0.818027 11 1 0 3.694986 -1.260095 -0.823772 12 1 0 1.654431 -2.554717 -0.060801 13 1 0 -0.816895 -2.507582 0.380760 14 1 0 -0.826576 2.393608 0.360966 15 16 0 -1.818262 -0.062147 -0.952509 16 1 0 -1.460051 -1.099259 1.297105 17 1 0 -1.466674 0.991088 1.283552 18 8 0 -1.482870 0.002696 -2.338229 19 8 0 -3.118161 -0.015518 -0.350221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469121 0.000000 3 C 2.512864 1.468313 0.000000 4 C 2.863803 2.459980 1.345710 0.000000 5 C 2.460358 2.864143 2.440091 1.463418 0.000000 6 C 1.468585 2.512944 2.830521 2.439775 1.345790 7 C 1.365225 2.449884 3.755945 4.217080 3.696114 8 C 2.448020 1.362288 2.473093 3.692484 4.213634 9 H 3.472931 2.169040 1.089374 2.142983 3.452693 10 H 3.949357 3.468925 2.144573 1.088105 2.175702 11 H 3.469319 3.949577 3.386110 2.175636 1.087958 12 H 2.169556 3.473167 3.919137 3.452217 2.142671 13 H 2.159771 3.444305 4.635379 4.882809 4.082439 14 H 3.443050 2.156897 2.754359 4.077794 4.878302 15 S 2.778603 2.776515 3.888579 4.680844 4.679020 16 H 2.161908 2.781884 4.228107 4.928665 4.609111 17 H 2.782635 2.160093 3.457189 4.606542 4.928537 18 O 3.477695 3.446668 4.129685 4.699161 4.716909 19 O 3.767496 3.746972 5.010732 5.939254 5.949974 6 7 8 9 10 6 C 0.000000 7 C 2.476003 0.000000 8 C 3.752707 2.816337 0.000000 9 H 3.919195 4.605943 2.663381 0.000000 10 H 3.386027 5.302145 4.609225 2.534302 0.000000 11 H 2.144791 4.612686 5.298252 4.309222 2.425640 12 H 1.089309 2.665401 4.602940 5.007276 4.308942 13 H 2.758069 1.083022 3.869088 5.555176 5.938233 14 H 4.631696 3.870798 1.083021 2.508251 4.829005 15 S 3.885474 2.407074 2.400000 4.372924 5.647358 16 H 3.460614 1.088870 2.659051 4.908965 6.012553 17 H 4.229033 2.659844 1.088642 3.690946 5.573426 18 O 4.170702 3.412955 3.348008 4.581282 5.517843 19 O 5.035955 3.006013 2.956465 5.373171 6.928018 11 12 13 14 15 11 H 0.000000 12 H 2.534174 0.000000 13 H 4.833653 2.510906 0.000000 14 H 5.932763 5.551504 4.901240 0.000000 15 S 5.643364 4.366651 2.959813 2.956246 0.000000 16 H 5.576593 3.696250 1.799086 3.671208 2.502934 17 H 6.012601 4.911345 3.671231 1.796651 2.496574 18 O 5.540615 4.644318 3.760043 3.665084 1.427205 19 O 6.942060 5.413773 3.469949 3.400153 1.433409 16 17 18 19 16 H 0.000000 17 H 2.090402 0.000000 18 O 3.798747 3.754261 0.000000 19 O 2.576337 2.531774 2.574235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671964 0.758492 -0.652449 2 6 0 0.658199 -0.710022 -0.692370 3 6 0 1.796634 -1.418010 -0.093485 4 6 0 2.833668 -0.758726 0.455004 5 6 0 2.844183 0.703912 0.501608 6 6 0 1.818047 1.411090 -0.006421 7 6 0 -0.455602 1.452201 -0.985922 8 6 0 -0.480305 -1.363126 -1.057189 9 1 0 1.747380 -2.504923 -0.147620 10 1 0 3.699031 -1.259971 0.883808 11 1 0 3.714631 1.164285 0.964240 12 1 0 1.784029 2.499751 0.009597 13 1 0 -0.619379 2.488480 -0.717147 14 1 0 -0.658970 -2.410825 -0.849009 15 16 0 -1.782838 0.013666 0.415174 16 1 0 -1.159511 1.114069 -1.744747 17 1 0 -1.179469 -0.975604 -1.796201 18 8 0 -1.611294 -0.095544 1.827816 19 8 0 -3.004090 -0.003054 -0.335110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9233948 0.6980519 0.6613123 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 337.0211962854 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002527 0.002765 -0.000245 Ang= -0.43 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) = 0.591146958607E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0002 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 0.003397784 -0.000962770 -0.003269041 2 6 0.005913613 -0.001216174 -0.003460730 3 6 -0.008559403 0.001890330 0.004050307 4 6 0.003546509 -0.009679872 -0.001190105 5 6 0.003346376 0.009697537 -0.001222231 6 6 -0.008921669 -0.001848981 0.004322192 7 6 0.003284396 -0.003145586 0.002693651 8 6 0.000520746 0.004727297 0.003548517 9 1 0.002241740 0.000689206 -0.001000866 10 1 -0.000516394 0.002070409 0.000018825 11 1 -0.000502447 -0.002088414 0.000052587 12 1 0.002232267 -0.000665549 -0.000891369 13 1 0.002589220 -0.000281220 0.001605574 14 1 0.002369366 0.000456467 0.001408460 15 16 -0.013733050 0.002276447 -0.007530954 16 1 -0.000870908 -0.000629034 -0.000893952 17 1 -0.001055519 0.000652805 -0.000622297 18 8 0.001481307 -0.000905875 0.005828764 19 8 0.003236065 -0.001037026 -0.003447333 ------------------------------------------------------------------- Cartesian Forces: Max 0.013733050 RMS 0.003969081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006390403 RMS 0.001805316 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -4.32D-03 DEPred=-3.34D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 4.0363D+00 1.0323D+00 Trust test= 1.29D+00 RLast= 3.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.01099 0.01501 0.01711 0.01907 Eigenvalues --- 0.02088 0.02099 0.02102 0.02131 0.02146 Eigenvalues --- 0.02210 0.02506 0.03242 0.03758 0.04171 Eigenvalues --- 0.05042 0.05348 0.05441 0.06808 0.07699 Eigenvalues --- 0.08452 0.08938 0.15142 0.15996 0.16000 Eigenvalues --- 0.16203 0.17533 0.20243 0.21996 0.22538 Eigenvalues --- 0.23654 0.31490 0.32139 0.32601 0.32607 Eigenvalues --- 0.33476 0.34873 0.34880 0.34984 0.35129 Eigenvalues --- 0.39208 0.41742 0.42792 0.46109 0.46656 Eigenvalues --- 0.53920 0.57863 0.93240 0.975401000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.73545493D-03 EMin= 5.46691463D-03 Quartic linear search produced a step of 0.48944. Iteration 1 RMS(Cart)= 0.02990800 RMS(Int)= 0.00103407 Iteration 2 RMS(Cart)= 0.00089589 RMS(Int)= 0.00050131 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00050131 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77624 0.00076 0.01186 -0.00378 0.00779 2.78403 R2 2.77522 -0.00380 -0.00914 -0.00162 -0.01074 2.76448 R3 2.57990 -0.00022 0.00406 -0.01658 -0.01267 2.56723 R4 2.77471 -0.00327 -0.00962 0.00041 -0.00919 2.76552 R5 2.57435 0.00318 -0.00001 0.00234 0.00216 2.57651 R6 2.54302 0.00396 0.00619 0.00630 0.01247 2.55549 R7 2.05862 0.00058 0.00007 0.00191 0.00197 2.06059 R8 2.76546 -0.00524 -0.01629 -0.00165 -0.01799 2.74747 R9 2.05622 0.00048 0.00142 0.00147 0.00289 2.05911 R10 2.54317 0.00389 0.00629 0.00582 0.01208 2.55526 R11 2.05594 0.00048 0.00146 0.00149 0.00295 2.05889 R12 2.05850 0.00057 0.00012 0.00183 0.00196 2.06045 R13 2.04662 -0.00044 0.00207 -0.00111 0.00097 2.04758 R14 4.54871 0.00639 0.00000 0.00000 0.00000 4.54871 R15 2.05767 -0.00013 -0.00253 -0.00131 -0.00384 2.05383 R16 2.04661 -0.00021 0.00163 0.00011 0.00174 2.04835 R17 4.53534 0.00623 0.00000 0.00000 0.00000 4.53534 R18 2.05724 0.00016 -0.00249 0.00009 -0.00241 2.05483 R19 2.69703 -0.00535 -0.00432 -0.00513 -0.00945 2.68758 R20 2.70875 -0.00442 -0.00316 -0.00638 -0.00954 2.69921 A1 2.05268 0.00055 -0.00108 0.00389 0.00277 2.05545 A2 2.08695 0.00132 -0.00051 0.00417 0.00354 2.09050 A3 2.12492 -0.00177 0.00226 -0.00426 -0.00213 2.12279 A4 2.05289 0.00042 -0.00060 0.00165 0.00104 2.05393 A5 2.08786 0.00086 -0.00009 0.00360 0.00341 2.09126 A6 2.12473 -0.00118 0.00152 -0.00244 -0.00103 2.12369 A7 2.12646 -0.00078 -0.00097 -0.00360 -0.00459 2.12187 A8 2.01060 0.00295 0.01529 0.01203 0.02731 2.03792 A9 2.14588 -0.00216 -0.01423 -0.00835 -0.02259 2.12329 A10 2.10386 0.00021 0.00202 0.00102 0.00296 2.10682 A11 2.15054 -0.00224 -0.01255 -0.01071 -0.02321 2.12733 A12 2.02879 0.00202 0.01052 0.00968 0.02025 2.04904 A13 2.10330 0.00030 0.00206 0.00114 0.00312 2.10642 A14 2.02887 0.00200 0.01047 0.00980 0.02031 2.04918 A15 2.15101 -0.00230 -0.01253 -0.01094 -0.02343 2.12758 A16 2.12656 -0.00069 -0.00088 -0.00396 -0.00487 2.12169 A17 2.01109 0.00285 0.01525 0.01164 0.02689 2.03798 A18 2.14530 -0.00216 -0.01428 -0.00762 -0.02191 2.12340 A19 2.15373 -0.00152 0.00035 -0.02153 -0.02325 2.13048 A20 1.58035 0.00001 -0.00100 -0.00251 -0.00329 1.57706 A21 2.14880 0.00105 0.01284 0.01268 0.02488 2.17368 A22 1.92197 0.00209 0.04927 0.02365 0.07309 1.99506 A23 1.95231 0.00023 -0.02066 0.01142 -0.00805 1.94426 A24 1.43398 -0.00074 -0.01138 -0.02651 -0.03697 1.39701 A25 2.15337 -0.00099 0.00048 -0.01975 -0.02096 2.13241 A26 1.58505 -0.00061 -0.00111 -0.00665 -0.00752 1.57753 A27 2.15061 0.00068 0.01139 0.01342 0.02419 2.17480 A28 1.92570 0.00205 0.04719 0.01992 0.06717 1.99286 A29 1.94862 0.00010 -0.01963 0.01072 -0.00794 1.94067 A30 1.43407 -0.00031 -0.00967 -0.02469 -0.03350 1.40056 A31 1.25191 -0.00008 0.00339 0.00178 0.00493 1.25684 A32 2.15987 -0.00278 0.01142 -0.07046 -0.06015 2.09972 A33 1.74373 0.00248 0.01163 0.01892 0.02976 1.77349 A34 2.09220 -0.00191 0.01267 -0.05103 -0.03978 2.05242 A35 1.70580 0.00284 0.02159 0.03812 0.05916 1.76495 A36 2.23903 0.00005 -0.03698 0.05036 0.01385 2.25288 D1 -0.00873 0.00006 0.00171 0.00509 0.00681 -0.00192 D2 2.93528 0.00048 0.00636 0.02026 0.02659 2.96187 D3 -2.94783 -0.00029 -0.00205 -0.01479 -0.01683 -2.96466 D4 -0.00382 0.00014 0.00259 0.00039 0.00295 -0.00087 D5 0.03214 -0.00034 -0.01003 -0.00611 -0.01611 0.01602 D6 -3.13200 -0.00024 -0.00671 -0.00309 -0.00960 3.14158 D7 2.96656 0.00040 -0.00654 0.01529 0.00870 2.97527 D8 -0.19757 0.00050 -0.00322 0.01831 0.01521 -0.18236 D9 2.82538 0.00171 0.05710 0.02083 0.07754 2.90292 D10 0.82294 -0.00040 -0.00276 0.00014 -0.00256 0.82038 D11 -0.59059 0.00059 0.01240 0.03473 0.04727 -0.54332 D12 -0.10508 0.00106 0.05360 -0.00092 0.05235 -0.05274 D13 -2.10752 -0.00105 -0.00626 -0.02161 -0.02775 -2.13528 D14 2.76213 -0.00006 0.00891 0.01298 0.02207 2.78421 D15 -0.01994 0.00025 0.00752 -0.00111 0.00640 -0.01354 D16 -3.13847 0.00014 0.00402 -0.00445 -0.00062 -3.13909 D17 -2.95952 -0.00043 0.00298 -0.01736 -0.01431 -2.97382 D18 0.20513 -0.00054 -0.00052 -0.02070 -0.02132 0.18381 D19 -2.83184 -0.00157 -0.05781 -0.01397 -0.07150 -2.90334 D20 -0.82145 0.00021 -0.00044 -0.00057 -0.00103 -0.82248 D21 0.59512 -0.00063 -0.01350 -0.03572 -0.04937 0.54575 D22 0.10379 -0.00093 -0.05323 0.00236 -0.05065 0.05315 D23 2.11418 0.00084 0.00414 0.01576 0.01983 2.13401 D24 -2.75243 0.00001 -0.00893 -0.01939 -0.02852 -2.78095 D25 0.02650 -0.00030 -0.00876 -0.00231 -0.01107 0.01542 D26 -3.11583 -0.00024 -0.00803 -0.00325 -0.01124 -3.12707 D27 -3.13996 -0.00011 -0.00444 0.00157 -0.00304 3.14018 D28 0.00090 -0.00005 -0.00372 0.00062 -0.00320 -0.00231 D29 -0.00279 0.00001 0.00034 0.00149 0.00182 -0.00097 D30 3.13715 0.00008 0.00098 0.00092 0.00198 3.13913 D31 3.13949 -0.00004 -0.00031 0.00237 0.00199 3.14148 D32 -0.00376 0.00002 0.00034 0.00181 0.00216 -0.00160 D33 -0.02707 0.00031 0.00915 0.00289 0.01206 -0.01501 D34 3.13881 0.00014 0.00503 -0.00062 0.00459 -3.13979 D35 3.11630 0.00024 0.00841 0.00347 0.01184 3.12814 D36 -0.00100 0.00007 0.00430 -0.00004 0.00437 0.00337 D37 -0.90450 0.00088 0.00040 -0.00054 -0.00014 -0.90464 D38 1.08903 -0.00130 0.01652 -0.05662 -0.03920 1.04983 D39 -2.56161 -0.00134 -0.01927 -0.03535 -0.05466 -2.61627 D40 -3.10608 0.00197 -0.01113 0.01772 0.00526 -3.10082 D41 -1.11255 -0.00021 0.00499 -0.03836 -0.03380 -1.14635 D42 1.51999 -0.00025 -0.03080 -0.01709 -0.04925 1.47074 D43 1.24892 0.00201 0.01428 0.01480 0.02935 1.27828 D44 -3.04073 -0.00017 0.03041 -0.04128 -0.00971 -3.05044 D45 -0.40819 -0.00021 -0.00539 -0.02001 -0.02516 -0.43335 D46 0.90434 -0.00148 0.00121 -0.00367 -0.00245 0.90189 D47 -1.17293 0.00166 -0.01243 0.07385 0.06072 -1.11221 D48 2.61361 0.00025 0.00678 0.00451 0.01153 2.62514 D49 3.10878 -0.00226 0.01289 -0.02285 -0.00896 3.09982 D50 1.03150 0.00087 -0.00074 0.05467 0.05421 1.08572 D51 -1.46514 -0.00054 0.01847 -0.01467 0.00502 -1.46012 D52 -1.25017 -0.00228 -0.01108 -0.02011 -0.03150 -1.28167 D53 2.95574 0.00085 -0.02471 0.05741 0.03167 2.98742 D54 0.45910 -0.00056 -0.00550 -0.01193 -0.01752 0.44158 Item Value Threshold Converged? Maximum Force 0.005352 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.118907 0.001800 NO RMS Displacement 0.029906 0.001200 NO Predicted change in Energy=-1.421171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480088 -0.788195 0.399437 2 6 0 0.477724 0.685047 0.397228 3 6 0 1.683059 1.366128 -0.077099 4 6 0 2.771779 0.676040 -0.486001 5 6 0 2.772798 -0.777858 -0.485291 6 6 0 1.685284 -1.468543 -0.074602 7 6 0 -0.675186 -1.464370 0.631170 8 6 0 -0.683595 1.361543 0.626652 9 1 0 1.665946 2.456389 -0.070087 10 1 0 3.676608 1.177974 -0.827532 11 1 0 3.677621 -1.278946 -0.827723 12 1 0 1.669320 -2.558736 -0.065970 13 1 0 -0.771111 -2.524904 0.430886 14 1 0 -0.783852 2.421619 0.423889 15 16 0 -1.834188 -0.051333 -0.935371 16 1 0 -1.482970 -1.105627 1.263630 17 1 0 -1.491171 1.004625 1.261318 18 8 0 -1.423533 -0.000497 -2.296049 19 8 0 -3.155404 -0.043524 -0.392655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473245 0.000000 3 C 2.513032 1.463451 0.000000 4 C 2.860040 2.458223 1.352306 0.000000 5 C 2.457513 2.861170 2.439431 1.453898 0.000000 6 C 1.462902 2.513717 2.834672 2.439048 1.352183 7 C 1.358518 2.450290 3.751624 4.208443 3.688683 8 C 2.455026 1.363431 2.469076 3.694254 4.214274 9 H 3.486264 2.183554 1.090418 2.136702 3.443526 10 H 3.948292 3.460617 2.138408 1.089632 2.181578 11 H 3.459909 3.949318 3.396782 2.181580 1.089520 12 H 2.183047 3.486629 3.924904 3.443198 2.136591 13 H 2.140712 3.444489 4.628296 4.861974 4.055964 14 H 3.449789 2.146618 2.729597 4.064168 4.869602 15 S 2.771380 2.768214 3.888040 4.684649 4.685587 16 H 2.168223 2.793114 4.234486 4.933400 4.612778 17 H 2.800518 2.173782 3.463781 4.618856 4.940579 18 O 3.392622 3.367267 4.054912 4.618941 4.635982 19 O 3.794568 3.788713 5.049497 5.971430 5.974228 6 7 8 9 10 6 C 0.000000 7 C 2.463727 0.000000 8 C 3.756691 2.825929 0.000000 9 H 3.924982 4.620066 2.684115 0.000000 10 H 3.396517 5.296028 4.599969 2.500166 0.000000 11 H 2.138351 4.594527 5.301659 4.309707 2.456920 12 H 1.090344 2.679618 4.624340 5.015128 4.309546 13 H 2.721267 1.083535 3.892358 5.568078 5.922595 14 H 4.634488 3.893030 1.083940 2.499346 4.796708 15 S 3.890512 2.407074 2.400000 4.391847 5.647274 16 H 3.458382 1.086838 2.670518 4.937857 6.017395 17 H 4.241592 2.675603 1.087368 3.721242 5.576673 18 O 4.093254 3.357315 3.308299 4.531674 5.436615 19 O 5.056094 3.036198 3.020437 5.440499 6.953960 11 12 13 14 15 11 H 0.000000 12 H 2.500281 0.000000 13 H 4.788290 2.490726 0.000000 14 H 5.930047 5.573325 4.946544 0.000000 15 S 5.647889 4.395167 3.019162 3.011028 0.000000 16 H 5.570951 3.717028 1.792918 3.692614 2.463837 17 H 6.024549 4.944485 3.696712 1.791496 2.461331 18 O 5.460054 4.591686 3.772858 3.697824 1.422205 19 O 6.957426 5.450777 3.538406 3.516807 1.428360 16 17 18 19 16 H 0.000000 17 H 2.110269 0.000000 18 O 3.727756 3.697256 0.000000 19 O 2.582320 2.569809 2.573740 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660213 0.755938 -0.644816 2 6 0 0.651582 -0.716867 -0.679761 3 6 0 1.794031 -1.417569 -0.091953 4 6 0 2.833465 -0.745145 0.452250 5 6 0 2.840513 0.708295 0.488052 6 6 0 1.808133 1.416236 -0.023230 7 6 0 -0.459428 1.445467 -0.986176 8 6 0 -0.479864 -1.379589 -1.053357 9 1 0 1.773335 -2.507191 -0.128108 10 1 0 3.692738 -1.261457 0.879298 11 1 0 3.703790 1.194661 0.941101 12 1 0 1.797693 2.506398 -0.006287 13 1 0 -0.572641 2.501425 -0.771274 14 1 0 -0.606346 -2.443590 -0.889556 15 16 0 -1.790901 0.002564 0.406381 16 1 0 -1.193496 1.107818 -1.713056 17 1 0 -1.210548 -1.001755 -1.764491 18 8 0 -1.534001 -0.084301 1.802491 19 8 0 -3.043747 0.017060 -0.279462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400980 0.7010909 0.6608297 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 337.2778534165 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002504 -0.003289 -0.000604 Ang= 0.48 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) = 0.424202285001E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.005887043 0.005360898 -0.002264701 2 6 0.002204067 -0.002140061 -0.001472709 3 6 -0.000867926 -0.000601342 0.000805085 4 6 -0.000534902 -0.001169003 0.000306824 5 6 -0.000442704 0.001213279 0.000232741 6 6 -0.000119748 0.000523099 0.000524224 7 6 -0.001045935 -0.007756193 0.005631748 8 6 0.002971547 0.004916159 0.004610217 9 1 0.000129019 -0.000247303 -0.000184385 10 1 -0.000195703 0.000216618 0.000038762 11 1 -0.000151110 -0.000217910 0.000067526 12 1 0.000183869 0.000199873 -0.000169734 13 1 0.000225067 -0.000468594 -0.000248810 14 1 0.000706097 -0.000006442 -0.000314896 15 16 -0.011114947 0.000970250 -0.008314961 16 1 -0.000414985 -0.000370128 0.000497896 17 1 0.000219241 0.000305151 0.000452762 18 8 0.001774048 -0.000417121 0.001037442 19 8 0.000587962 -0.000311230 -0.001235031 ------------------------------------------------------------------- Cartesian Forces: Max 0.011114947 RMS 0.002763628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007387907 RMS 0.001329854 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 27 DE= -1.67D-03 DEPred=-1.42D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.0363D+00 8.2567D-01 Trust test= 1.17D+00 RLast= 2.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.01157 0.01502 0.01700 0.02020 Eigenvalues --- 0.02089 0.02100 0.02101 0.02123 0.02143 Eigenvalues --- 0.02233 0.02407 0.02611 0.03986 0.04047 Eigenvalues --- 0.04864 0.05078 0.05250 0.06296 0.07760 Eigenvalues --- 0.08600 0.08957 0.15061 0.15998 0.16000 Eigenvalues --- 0.16213 0.17523 0.20390 0.21999 0.22512 Eigenvalues --- 0.23853 0.32103 0.32429 0.32601 0.32742 Eigenvalues --- 0.33554 0.34869 0.34874 0.34984 0.35213 Eigenvalues --- 0.38085 0.41771 0.43059 0.46132 0.46702 Eigenvalues --- 0.54574 0.59237 0.93414 0.975151000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-7.94516448D-04 EMin= 5.85170667D-03 Quartic linear search produced a step of 0.25588. Iteration 1 RMS(Cart)= 0.02420553 RMS(Int)= 0.00053536 Iteration 2 RMS(Cart)= 0.00055811 RMS(Int)= 0.00028084 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028084 Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78403 -0.00134 0.00199 -0.00974 -0.00809 2.77594 R2 2.76448 -0.00078 -0.00275 -0.00422 -0.00696 2.75752 R3 2.56723 0.00670 -0.00324 0.02720 0.02378 2.59101 R4 2.76552 -0.00161 -0.00235 -0.00670 -0.00905 2.75648 R5 2.57651 0.00146 0.00055 0.00532 0.00568 2.58219 R6 2.55549 -0.00095 0.00319 -0.00005 0.00313 2.55862 R7 2.06059 -0.00025 0.00050 -0.00102 -0.00051 2.06008 R8 2.74747 -0.00153 -0.00460 -0.00782 -0.01243 2.73503 R9 2.05911 -0.00007 0.00074 -0.00008 0.00066 2.05977 R10 2.55526 -0.00088 0.00309 0.00041 0.00349 2.55875 R11 2.05889 -0.00005 0.00076 0.00004 0.00079 2.05968 R12 2.06045 -0.00020 0.00050 -0.00085 -0.00035 2.06011 R13 2.04758 0.00048 0.00025 0.00126 0.00151 2.04909 R14 4.54871 0.00739 0.00000 0.00000 0.00000 4.54871 R15 2.05383 0.00048 -0.00098 -0.00151 -0.00250 2.05133 R16 2.04835 -0.00001 0.00044 -0.00057 -0.00012 2.04823 R17 4.53534 0.00737 0.00000 0.00000 0.00000 4.53534 R18 2.05483 0.00000 -0.00062 -0.00325 -0.00387 2.05096 R19 2.68758 -0.00050 -0.00242 0.00336 0.00094 2.68852 R20 2.69921 -0.00101 -0.00244 0.00023 -0.00221 2.69700 A1 2.05545 -0.00016 0.00071 -0.00023 0.00050 2.05595 A2 2.09050 0.00061 0.00091 0.00780 0.00846 2.09896 A3 2.12279 -0.00042 -0.00055 -0.00584 -0.00637 2.11641 A4 2.05393 0.00002 0.00027 0.00242 0.00274 2.05667 A5 2.09126 0.00140 0.00087 0.00776 0.00838 2.09964 A6 2.12369 -0.00140 -0.00026 -0.00835 -0.00859 2.11511 A7 2.12187 0.00022 -0.00118 -0.00090 -0.00209 2.11977 A8 2.03792 0.00008 0.00699 0.00417 0.01117 2.04909 A9 2.12329 -0.00030 -0.00578 -0.00329 -0.00907 2.11422 A10 2.10682 -0.00003 0.00076 -0.00048 0.00024 2.10706 A11 2.12733 -0.00028 -0.00594 -0.00405 -0.00997 2.11736 A12 2.04904 0.00030 0.00518 0.00453 0.00973 2.05877 A13 2.10642 -0.00012 0.00080 -0.00036 0.00040 2.10682 A14 2.04918 0.00034 0.00520 0.00437 0.00959 2.05877 A15 2.12758 -0.00022 -0.00599 -0.00402 -0.00999 2.11759 A16 2.12169 0.00007 -0.00125 -0.00054 -0.00180 2.11989 A17 2.03798 0.00020 0.00688 0.00434 0.01123 2.04921 A18 2.12340 -0.00027 -0.00561 -0.00382 -0.00942 2.11398 A19 2.13048 0.00027 -0.00595 -0.01058 -0.01687 2.11361 A20 1.57706 -0.00087 -0.00084 0.00429 0.00362 1.58068 A21 2.17368 -0.00010 0.00637 -0.00191 0.00440 2.17808 A22 1.99506 0.00036 0.01870 -0.00656 0.01232 2.00738 A23 1.94426 -0.00016 -0.00206 0.00981 0.00792 1.95218 A24 1.39701 0.00057 -0.00946 0.01266 0.00325 1.40026 A25 2.13241 -0.00060 -0.00536 -0.01444 -0.02009 2.11233 A26 1.57753 0.00004 -0.00192 0.00870 0.00699 1.58452 A27 2.17480 0.00035 0.00619 -0.00400 0.00206 2.17686 A28 1.99286 0.00020 0.01719 -0.00630 0.01103 2.00390 A29 1.94067 0.00016 -0.00203 0.01342 0.01147 1.95214 A30 1.40056 0.00027 -0.00857 0.01569 0.00717 1.40774 A31 1.25684 -0.00040 0.00126 0.01119 0.01207 1.26891 A32 2.09972 -0.00141 -0.01539 -0.03660 -0.05269 2.04704 A33 1.77349 0.00122 0.00761 0.04612 0.05256 1.82605 A34 2.05242 -0.00148 -0.01018 -0.02693 -0.03790 2.01451 A35 1.76495 0.00183 0.01514 0.05376 0.06797 1.83293 A36 2.25288 0.00022 0.00354 -0.02284 -0.01850 2.23438 D1 -0.00192 0.00006 0.00174 0.00090 0.00263 0.00071 D2 2.96187 0.00007 0.00680 0.01131 0.01818 2.98005 D3 -2.96466 -0.00008 -0.00431 -0.00902 -0.01340 -2.97806 D4 -0.00087 -0.00007 0.00075 0.00138 0.00214 0.00127 D5 0.01602 -0.00008 -0.00412 0.00281 -0.00126 0.01476 D6 3.14158 -0.00005 -0.00246 0.00142 -0.00097 3.14062 D7 2.97527 0.00017 0.00223 0.01442 0.01656 2.99183 D8 -0.18236 0.00021 0.00389 0.01303 0.01685 -0.16551 D9 2.90292 -0.00001 0.01984 -0.02607 -0.00637 2.89655 D10 0.82038 0.00008 -0.00065 -0.01727 -0.01801 0.80237 D11 -0.54332 -0.00002 0.01210 -0.03602 -0.02395 -0.56727 D12 -0.05274 -0.00019 0.01339 -0.03705 -0.02376 -0.07650 D13 -2.13528 -0.00010 -0.00710 -0.02825 -0.03540 -2.17068 D14 2.78421 -0.00020 0.00565 -0.04700 -0.04134 2.74287 D15 -0.01354 0.00000 0.00164 -0.00389 -0.00228 -0.01582 D16 -3.13909 0.00001 -0.00016 -0.00279 -0.00301 3.14109 D17 -2.97382 -0.00031 -0.00366 -0.01627 -0.01981 -2.99364 D18 0.18381 -0.00031 -0.00546 -0.01517 -0.02054 0.16327 D19 -2.90334 -0.00006 -0.01830 0.02231 0.00415 -2.89920 D20 -0.82248 0.00000 -0.00026 0.01565 0.01544 -0.80703 D21 0.54575 0.00031 -0.01263 0.04148 0.02887 0.57462 D22 0.05315 0.00012 -0.01296 0.03436 0.02148 0.07463 D23 2.13401 0.00018 0.00507 0.02770 0.03278 2.16679 D24 -2.78095 0.00049 -0.00730 0.05353 0.04620 -2.73475 D25 0.01542 -0.00005 -0.00283 0.00322 0.00042 0.01584 D26 -3.12707 -0.00002 -0.00288 0.00268 -0.00017 -3.12724 D27 3.14018 -0.00005 -0.00078 0.00213 0.00137 3.14155 D28 -0.00231 -0.00002 -0.00082 0.00160 0.00077 -0.00153 D29 -0.00097 0.00003 0.00047 0.00062 0.00107 0.00011 D30 3.13913 0.00003 0.00051 0.00028 0.00076 3.13989 D31 3.14148 0.00001 0.00051 0.00114 0.00166 -3.14004 D32 -0.00160 0.00001 0.00055 0.00080 0.00135 -0.00025 D33 -0.01501 0.00004 0.00309 -0.00366 -0.00061 -0.01562 D34 -3.13979 0.00000 0.00117 -0.00227 -0.00110 -3.14089 D35 3.12814 0.00003 0.00303 -0.00331 -0.00030 3.12784 D36 0.00337 -0.00001 0.00112 -0.00192 -0.00080 0.00257 D37 -0.90464 0.00134 -0.00004 0.02279 0.02272 -0.88193 D38 1.04983 -0.00043 -0.01003 0.00121 -0.00840 1.04143 D39 -2.61627 -0.00018 -0.01399 -0.02243 -0.03704 -2.65331 D40 -3.10082 0.00139 0.00135 0.03471 0.03592 -3.06490 D41 -1.14635 -0.00037 -0.00865 0.01313 0.00480 -1.14155 D42 1.47074 -0.00012 -0.01260 -0.01051 -0.02383 1.44690 D43 1.27828 0.00135 0.00751 0.01847 0.02610 1.30437 D44 -3.05044 -0.00042 -0.00248 -0.00311 -0.00502 -3.05546 D45 -0.43335 -0.00017 -0.00644 -0.02674 -0.03366 -0.46701 D46 0.90189 -0.00041 -0.00063 -0.01706 -0.01775 0.88414 D47 -1.11221 0.00120 0.01554 0.01669 0.03184 -1.08037 D48 2.62514 0.00029 0.00295 0.01755 0.02121 2.64636 D49 3.09982 -0.00101 -0.00229 -0.03084 -0.03316 3.06666 D50 1.08572 0.00060 0.01387 0.00291 0.01644 1.10215 D51 -1.46012 -0.00032 0.00128 0.00377 0.00581 -1.45431 D52 -1.28167 -0.00073 -0.00806 -0.00942 -0.01771 -1.29938 D53 2.98742 0.00088 0.00810 0.02432 0.03189 3.01930 D54 0.44158 -0.00003 -0.00448 0.02518 0.02126 0.46284 Item Value Threshold Converged? Maximum Force 0.006307 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.120394 0.001800 NO RMS Displacement 0.024034 0.001200 NO Predicted change in Energy=-4.792555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479052 -0.785088 0.382185 2 6 0 0.478083 0.683874 0.380828 3 6 0 1.682287 1.365410 -0.080802 4 6 0 2.776438 0.674485 -0.479140 5 6 0 2.778156 -0.772831 -0.477520 6 6 0 1.685397 -1.465217 -0.077674 7 6 0 -0.680695 -1.476594 0.620376 8 6 0 -0.677859 1.372751 0.618305 9 1 0 1.673671 2.455520 -0.079311 10 1 0 3.679746 1.186207 -0.811159 11 1 0 3.682556 -1.283130 -0.808611 12 1 0 1.679587 -2.555354 -0.073162 13 1 0 -0.754435 -2.537102 0.406681 14 1 0 -0.750434 2.432851 0.404515 15 16 0 -1.874794 -0.045871 -0.903161 16 1 0 -1.480164 -1.139325 1.272640 17 1 0 -1.472587 1.038289 1.277445 18 8 0 -1.425675 -0.010760 -2.252659 19 8 0 -3.219114 -0.051281 -0.423945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468963 0.000000 3 C 2.507344 1.458664 0.000000 4 C 2.854859 2.453990 1.353963 0.000000 5 C 2.454613 2.854660 2.435239 1.447318 0.000000 6 C 1.459217 2.507274 2.830630 2.435132 1.354030 7 C 1.371104 2.463284 3.761957 4.217564 3.696526 8 C 2.459769 1.366437 2.461523 3.691088 4.212884 9 H 3.484485 2.186296 1.090146 2.132615 3.435216 10 H 3.943921 3.453088 2.134332 1.089982 2.182203 11 H 3.453763 3.943667 3.397873 2.182167 1.089938 12 H 2.186885 3.484582 3.920772 3.435077 2.132544 13 H 2.142812 3.448833 4.626538 4.854486 4.046439 14 H 3.444890 2.137461 2.700574 4.038753 4.848230 15 S 2.781932 2.777981 3.914181 4.725745 4.728592 16 H 2.181036 2.820304 4.255185 4.947454 4.618513 17 H 2.816930 2.175925 3.450373 4.612176 4.942558 18 O 3.342151 3.322960 4.033638 4.612232 4.626453 19 O 3.855482 3.854526 5.113559 6.039572 6.040757 6 7 8 9 10 6 C 0.000000 7 C 2.466940 0.000000 8 C 3.758115 2.849347 0.000000 9 H 3.920755 4.636176 2.681185 0.000000 10 H 3.397863 5.305963 4.589867 2.484168 0.000000 11 H 2.134494 4.595366 5.301227 4.306390 2.469339 12 H 1.090162 2.686196 4.633107 5.010881 4.306338 13 H 2.708564 1.084333 3.916324 5.572985 5.916766 14 H 4.621765 3.916022 1.083876 2.472021 4.760092 15 S 3.920578 2.407074 2.400000 4.418969 5.690289 16 H 3.456925 1.085518 2.717052 4.969644 6.031168 17 H 4.251677 2.717255 1.085322 3.707867 5.561536 18 O 4.065068 3.310287 3.273495 4.517956 5.438380 19 O 5.115989 3.092845 3.093886 5.508373 7.019656 11 12 13 14 15 11 H 0.000000 12 H 2.484214 0.000000 13 H 4.768257 2.480937 0.000000 14 H 5.910295 5.569144 4.969955 0.000000 15 S 5.694197 4.429450 3.029376 3.019646 0.000000 16 H 5.568299 3.714882 1.797316 3.747878 2.466877 17 H 6.026286 4.967355 3.749319 1.796751 2.468242 18 O 5.458775 4.568131 3.728948 3.672568 1.422703 19 O 7.021286 5.512776 3.597760 3.598838 1.427191 16 17 18 19 16 H 0.000000 17 H 2.177633 0.000000 18 O 3.701940 3.682980 0.000000 19 O 2.661989 2.670627 2.561691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665240 0.750205 -0.628400 2 6 0 0.660847 -0.718485 -0.656361 3 6 0 1.806504 -1.414162 -0.080857 4 6 0 2.852669 -0.735936 0.447125 5 6 0 2.857786 0.711114 0.474476 6 6 0 1.816259 1.415945 -0.027351 7 6 0 -0.460375 1.451294 -0.976814 8 6 0 -0.464147 -1.397534 -1.031100 9 1 0 1.795664 -2.503988 -0.104944 10 1 0 3.713600 -1.257988 0.864642 11 1 0 3.722187 1.210892 0.911509 12 1 0 1.813407 2.505977 -0.010790 13 1 0 -0.554437 2.507739 -0.751304 14 1 0 -0.561799 -2.461279 -0.847530 15 16 0 -1.815513 -0.003667 0.379909 16 1 0 -1.185323 1.130322 -1.718284 17 1 0 -1.182137 -1.046796 -1.765536 18 8 0 -1.515136 -0.067082 1.769094 19 8 0 -3.100070 0.016976 -0.241671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700171 0.6948647 0.6507492 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 336.9241909269 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002779 -0.000241 -0.000783 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.386352291554E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 -0.004505874 -0.000558524 0.001193901 2 6 -0.000600533 -0.002631407 0.000459320 3 6 0.001817617 -0.000274354 -0.001055126 4 6 -0.000216744 0.002577348 0.000133074 5 6 -0.000362808 -0.002568675 0.000173857 6 6 0.001040179 0.000327136 -0.000738408 7 6 0.007123110 -0.000005234 0.002104777 8 6 0.002630670 0.002528730 0.003587141 9 1 -0.000614130 -0.000048303 0.000130948 10 1 0.000236079 -0.000441076 -0.000040995 11 1 0.000229039 0.000428363 -0.000019462 12 1 -0.000672204 0.000094922 0.000143127 13 1 -0.000438358 0.000246835 -0.000161322 14 1 -0.000810054 0.000285102 -0.000259600 15 16 -0.007574277 0.000393510 -0.006432475 16 1 0.000227926 -0.000020041 -0.000012325 17 1 -0.000274511 -0.000002999 0.000020292 18 8 0.002202949 -0.000261828 0.000037093 19 8 0.000561922 -0.000069506 0.000736183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007574277 RMS 0.002042730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004416732 RMS 0.000846611 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -3.78D-04 DEPred=-4.79D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 4.0363D+00 5.7908D-01 Trust test= 7.90D-01 RLast= 1.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00551 0.01258 0.01488 0.01682 0.01885 Eigenvalues --- 0.02032 0.02097 0.02101 0.02102 0.02140 Eigenvalues --- 0.02226 0.02367 0.02448 0.03901 0.04334 Eigenvalues --- 0.04931 0.05034 0.05290 0.06793 0.07828 Eigenvalues --- 0.08567 0.08997 0.15920 0.16000 0.16001 Eigenvalues --- 0.16446 0.17514 0.20676 0.21999 0.22699 Eigenvalues --- 0.24010 0.32096 0.32570 0.32602 0.33432 Eigenvalues --- 0.34336 0.34873 0.34898 0.34984 0.35403 Eigenvalues --- 0.40256 0.41775 0.44064 0.46252 0.46767 Eigenvalues --- 0.54439 0.60316 0.93520 0.975051000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-1.01860635D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84431 0.15569 Iteration 1 RMS(Cart)= 0.02138754 RMS(Int)= 0.00048681 Iteration 2 RMS(Cart)= 0.00044859 RMS(Int)= 0.00010757 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010757 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77594 -0.00116 0.00126 -0.00323 -0.00199 2.77394 R2 2.75752 0.00043 0.00108 0.00125 0.00232 2.75984 R3 2.59101 -0.00442 -0.00370 -0.00741 -0.01111 2.57990 R4 2.75648 0.00131 0.00141 0.00209 0.00348 2.75996 R5 2.58219 0.00099 -0.00088 -0.00005 -0.00094 2.58125 R6 2.55862 -0.00033 -0.00049 -0.00075 -0.00122 2.55740 R7 2.06008 -0.00004 0.00008 0.00028 0.00036 2.06044 R8 2.73503 0.00162 0.00194 0.00289 0.00485 2.73989 R9 2.05977 0.00000 -0.00010 -0.00007 -0.00018 2.05959 R10 2.55875 -0.00037 -0.00054 -0.00085 -0.00138 2.55737 R11 2.05968 0.00000 -0.00012 -0.00002 -0.00015 2.05954 R12 2.06011 -0.00009 0.00005 0.00024 0.00030 2.06041 R13 2.04909 -0.00018 -0.00023 -0.00032 -0.00055 2.04854 R14 4.54871 0.00399 0.00000 0.00000 0.00000 4.54871 R15 2.05133 -0.00018 0.00039 -0.00049 -0.00011 2.05123 R16 2.04823 0.00038 0.00002 0.00038 0.00039 2.04862 R17 4.53534 0.00385 0.00000 0.00000 0.00000 4.53534 R18 2.05096 0.00021 0.00060 -0.00006 0.00054 2.05150 R19 2.68852 0.00065 -0.00015 -0.00229 -0.00244 2.68608 R20 2.69700 -0.00028 0.00034 -0.00424 -0.00389 2.69311 A1 2.05595 0.00008 -0.00008 0.00132 0.00127 2.05722 A2 2.09896 0.00100 -0.00132 0.00007 -0.00139 2.09757 A3 2.11641 -0.00108 0.00099 -0.00038 0.00075 2.11716 A4 2.05667 -0.00011 -0.00043 0.00060 0.00020 2.05687 A5 2.09964 0.00020 -0.00130 -0.00051 -0.00196 2.09768 A6 2.11511 -0.00008 0.00134 0.00066 0.00214 2.11725 A7 2.11977 0.00033 0.00033 -0.00115 -0.00086 2.11892 A8 2.04909 -0.00080 -0.00174 0.00180 0.00008 2.04916 A9 2.11422 0.00048 0.00141 -0.00063 0.00080 2.11502 A10 2.10706 -0.00045 -0.00004 0.00015 0.00012 2.10718 A11 2.11736 0.00074 0.00155 -0.00131 0.00024 2.11759 A12 2.05877 -0.00029 -0.00152 0.00116 -0.00036 2.05841 A13 2.10682 -0.00032 -0.00006 0.00029 0.00024 2.10706 A14 2.05877 -0.00034 -0.00149 0.00116 -0.00034 2.05843 A15 2.11759 0.00066 0.00156 -0.00145 0.00010 2.11769 A16 2.11989 0.00047 0.00028 -0.00127 -0.00103 2.11886 A17 2.04921 -0.00094 -0.00175 0.00163 -0.00010 2.04911 A18 2.11398 0.00046 0.00147 -0.00033 0.00115 2.11513 A19 2.11361 -0.00004 0.00263 -0.00618 -0.00350 2.11011 A20 1.58068 0.00037 -0.00056 -0.00825 -0.00880 1.57187 A21 2.17808 0.00016 -0.00069 0.00537 0.00453 2.18262 A22 2.00738 -0.00070 -0.00192 0.00783 0.00582 2.01320 A23 1.95218 -0.00009 -0.00123 0.00460 0.00336 1.95554 A24 1.40026 0.00021 -0.00051 -0.00888 -0.00928 1.39098 A25 2.11233 0.00071 0.00313 -0.00555 -0.00239 2.10994 A26 1.58452 -0.00054 -0.00109 -0.00994 -0.01101 1.57351 A27 2.17686 -0.00024 -0.00032 0.00549 0.00498 2.18184 A28 2.00390 -0.00059 -0.00172 0.00580 0.00397 2.00787 A29 1.95214 -0.00032 -0.00179 0.00502 0.00321 1.95535 A30 1.40774 0.00053 -0.00112 -0.00854 -0.00953 1.39821 A31 1.26891 -0.00133 -0.00188 -0.00219 -0.00424 1.26467 A32 2.04704 -0.00095 0.00820 -0.04933 -0.04155 2.00549 A33 1.82605 0.00038 -0.00818 0.01664 0.00866 1.83471 A34 2.01451 -0.00022 0.00590 -0.03711 -0.03177 1.98274 A35 1.83293 -0.00005 -0.01058 0.02521 0.01476 1.84769 A36 2.23438 0.00105 0.00288 0.03231 0.03538 2.26976 D1 0.00071 -0.00003 -0.00041 0.00237 0.00196 0.00267 D2 2.98005 -0.00003 -0.00283 0.00758 0.00478 2.98483 D3 -2.97806 0.00006 0.00209 -0.00451 -0.00247 -2.98053 D4 0.00127 0.00005 -0.00033 0.00070 0.00036 0.00163 D5 0.01476 0.00008 0.00020 0.00038 0.00057 0.01533 D6 3.14062 0.00003 0.00015 0.00213 0.00227 -3.14030 D7 2.99183 0.00020 -0.00258 0.00738 0.00483 2.99666 D8 -0.16551 0.00015 -0.00262 0.00913 0.00654 -0.15897 D9 2.89655 -0.00007 0.00099 0.01014 0.01120 2.90775 D10 0.80237 0.00054 0.00280 0.00859 0.01148 0.81384 D11 -0.56727 0.00005 0.00373 0.02601 0.02980 -0.53748 D12 -0.07650 -0.00010 0.00370 0.00285 0.00658 -0.06991 D13 -2.17068 0.00051 0.00551 0.00130 0.00686 -2.16382 D14 2.74287 0.00002 0.00644 0.01872 0.02518 2.76804 D15 -0.01582 -0.00004 0.00035 -0.00364 -0.00328 -0.01909 D16 3.14109 -0.00004 0.00047 -0.00541 -0.00492 3.13616 D17 -2.99364 -0.00006 0.00308 -0.00879 -0.00573 -2.99937 D18 0.16327 -0.00006 0.00320 -0.01055 -0.00738 0.15589 D19 -2.89920 0.00021 -0.00065 -0.00754 -0.00827 -2.90746 D20 -0.80703 -0.00063 -0.00240 -0.00944 -0.01194 -0.81897 D21 0.57462 -0.00033 -0.00449 -0.02752 -0.03208 0.54254 D22 0.07463 0.00021 -0.00334 -0.00217 -0.00554 0.06908 D23 2.16679 -0.00063 -0.00510 -0.00406 -0.00921 2.15758 D24 -2.73475 -0.00034 -0.00719 -0.02214 -0.02936 -2.76410 D25 0.01584 0.00006 -0.00007 0.00210 0.00202 0.01786 D26 -3.12724 0.00005 0.00003 0.00000 0.00002 -3.12722 D27 3.14155 0.00004 -0.00021 0.00395 0.00372 -3.13791 D28 -0.00153 0.00003 -0.00012 0.00185 0.00172 0.00019 D29 0.00011 -0.00002 -0.00017 0.00081 0.00064 0.00075 D30 3.13989 0.00001 -0.00012 -0.00092 -0.00103 3.13886 D31 -3.14004 -0.00001 -0.00026 0.00284 0.00258 -3.13747 D32 -0.00025 0.00001 -0.00021 0.00111 0.00090 0.00065 D33 -0.01562 -0.00005 0.00009 -0.00203 -0.00192 -0.01754 D34 -3.14089 0.00001 0.00017 -0.00386 -0.00368 3.13862 D35 3.12784 -0.00007 0.00005 -0.00024 -0.00019 3.12765 D36 0.00257 -0.00001 0.00012 -0.00207 -0.00195 0.00062 D37 -0.88193 -0.00013 -0.00354 -0.01037 -0.01405 -0.89597 D38 1.04143 -0.00082 0.00131 -0.04641 -0.04486 0.99656 D39 -2.65331 0.00029 0.00577 -0.03242 -0.02664 -2.67995 D40 -3.06490 -0.00006 -0.00559 -0.00114 -0.00687 -3.07178 D41 -1.14155 -0.00075 -0.00075 -0.03717 -0.03769 -1.17924 D42 1.44690 0.00036 0.00371 -0.02318 -0.01947 1.42743 D43 1.30437 -0.00007 -0.00406 -0.00223 -0.00643 1.29795 D44 -3.05546 -0.00076 0.00078 -0.03827 -0.03724 -3.09270 D45 -0.46701 0.00035 0.00524 -0.02428 -0.01902 -0.48603 D46 0.88414 -0.00080 0.00276 0.00909 0.01198 0.89611 D47 -1.08037 0.00074 -0.00496 0.05980 0.05464 -1.02573 D48 2.64636 -0.00067 -0.00330 0.01973 0.01640 2.66276 D49 3.06666 -0.00049 0.00516 -0.00104 0.00425 3.07092 D50 1.10215 0.00105 -0.00256 0.04967 0.04692 1.14907 D51 -1.45431 -0.00036 -0.00091 0.00960 0.00868 -1.44563 D52 -1.29938 -0.00061 0.00276 0.00076 0.00362 -1.29575 D53 3.01930 0.00093 -0.00496 0.05147 0.04628 3.06559 D54 0.46284 -0.00048 -0.00331 0.01139 0.00805 0.47089 Item Value Threshold Converged? Maximum Force 0.004630 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.170692 0.001800 NO RMS Displacement 0.021498 0.001200 NO Predicted change in Energy=-1.779808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473535 -0.783921 0.384330 2 6 0 0.473385 0.683986 0.384541 3 6 0 1.675847 1.366466 -0.085978 4 6 0 2.766981 0.674981 -0.489390 5 6 0 2.767819 -0.774903 -0.487492 6 6 0 1.677118 -1.466443 -0.083064 7 6 0 -0.680129 -1.470433 0.632517 8 6 0 -0.680541 1.370689 0.634915 9 1 0 1.666000 2.456756 -0.087656 10 1 0 3.668386 1.185688 -0.827771 11 1 0 3.670000 -1.285460 -0.823939 12 1 0 1.668528 -2.556728 -0.081185 13 1 0 -0.751100 -2.532484 0.427191 14 1 0 -0.751857 2.432775 0.429667 15 16 0 -1.863011 -0.042762 -0.902589 16 1 0 -1.486469 -1.124235 1.271416 17 1 0 -1.483533 1.025502 1.278804 18 8 0 -1.335349 -0.015180 -2.222146 19 8 0 -3.216393 -0.057459 -0.456340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467907 0.000000 3 C 2.508168 1.460507 0.000000 4 C 2.855114 2.454469 1.353316 0.000000 5 C 2.454362 2.855386 2.437022 1.449885 0.000000 6 C 1.460447 2.508381 2.832911 2.436924 1.353299 7 C 1.365224 2.456341 3.756974 4.212368 3.691413 8 C 2.457037 1.365940 2.464197 3.692354 4.213615 9 H 3.485217 2.188153 1.090336 2.132668 3.437659 10 H 3.944062 3.453902 2.133811 1.089888 2.184200 11 H 3.453816 3.944298 3.399109 2.184192 1.089860 12 H 2.188048 3.485325 3.923203 3.437610 2.132703 13 H 2.135191 3.441928 4.621171 4.848180 4.038382 14 H 3.442496 2.135771 2.701231 4.039396 4.849587 15 S 2.768561 2.764709 3.895676 4.703479 4.706690 16 H 2.178153 2.810202 4.248099 4.942615 4.616790 17 H 2.811442 2.178501 3.458405 4.616951 4.943202 18 O 3.264467 3.248872 3.942012 4.506426 4.519092 19 O 3.853575 3.856330 5.108693 6.028127 6.027146 6 7 8 9 10 6 C 0.000000 7 C 2.463470 0.000000 8 C 3.758107 2.841124 0.000000 9 H 3.923218 4.630960 2.684754 0.000000 10 H 3.399050 5.300661 4.592041 2.484539 0.000000 11 H 2.133830 4.591198 5.301942 4.308400 2.471152 12 H 1.090320 2.684324 4.632011 5.013489 4.308422 13 H 2.700564 1.084042 3.909334 5.567761 5.910296 14 H 4.622414 3.909134 1.084084 2.472697 4.761819 15 S 3.902692 2.407074 2.400000 4.400640 5.666661 16 H 3.458323 1.085462 2.698018 4.960709 6.026181 17 H 4.249022 2.700525 1.085607 3.719578 5.568266 18 O 3.969483 3.270501 3.242253 4.435607 5.331391 19 O 5.105979 3.100764 3.108214 5.504087 7.005966 11 12 13 14 15 11 H 0.000000 12 H 2.484692 0.000000 13 H 4.760937 2.472577 0.000000 14 H 5.911820 5.569054 4.965260 0.000000 15 S 5.671393 4.412086 3.033707 3.022888 0.000000 16 H 5.568274 3.719619 1.799068 3.728340 2.457167 17 H 6.026688 4.961595 3.731081 1.799112 2.458387 18 O 5.349964 4.479560 3.700967 3.655825 1.421414 19 O 7.004678 5.499958 3.603338 3.613892 1.425130 16 17 18 19 16 H 0.000000 17 H 2.149752 0.000000 18 O 3.668490 3.655356 0.000000 19 O 2.667544 2.680734 2.580346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649671 0.746808 -0.638012 2 6 0 0.646754 -0.720906 -0.661641 3 6 0 1.793011 -1.414916 -0.080670 4 6 0 2.838060 -0.733694 0.443995 5 6 0 2.841845 0.716030 0.465311 6 6 0 1.799958 1.417669 -0.038269 7 6 0 -0.470959 1.441195 -0.992770 8 6 0 -0.476519 -1.399522 -1.040496 9 1 0 1.780972 -2.505057 -0.097399 10 1 0 3.698812 -1.252820 0.865267 11 1 0 3.705507 1.218064 0.901022 12 1 0 1.793679 2.507873 -0.023639 13 1 0 -0.560699 2.500144 -0.778942 14 1 0 -0.570629 -2.464434 -0.860648 15 16 0 -1.808489 -0.006158 0.389327 16 1 0 -1.207801 1.107898 -1.716789 17 1 0 -1.208204 -1.041457 -1.758110 18 8 0 -1.419710 -0.056269 1.755620 19 8 0 -3.108631 0.020309 -0.193704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9730998 0.7029663 0.6579488 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 337.5654703368 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001992 -0.004299 -0.000191 Ang= 0.54 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) = 0.371361602942E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.000109462 0.000450309 0.000794440 2 6 -0.000115779 -0.000093882 0.000805649 3 6 0.001007613 -0.000490862 -0.000525847 4 6 -0.000209198 0.001238096 0.000072285 5 6 -0.000219416 -0.001240725 0.000081660 6 6 0.001135988 0.000475128 -0.000595168 7 6 0.003233976 -0.003601963 0.003147849 8 6 0.003507639 0.003331354 0.003220263 9 1 -0.000646638 -0.000241622 0.000214822 10 1 0.000235960 -0.000559780 -0.000051373 11 1 0.000245474 0.000556753 -0.000045902 12 1 -0.000642103 0.000240370 0.000194012 13 1 -0.001014146 -0.000271487 0.000042663 14 1 -0.000958963 0.000249219 0.000039513 15 16 -0.007009831 0.000073836 -0.007527533 16 1 0.000331305 -0.000543676 0.000615482 17 1 0.000387287 0.000481131 0.000556730 18 8 0.000270112 -0.000141825 -0.000645334 19 8 0.000351259 0.000089627 -0.000394211 ------------------------------------------------------------------- Cartesian Forces: Max 0.007527533 RMS 0.001811998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006202049 RMS 0.000911609 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -1.50D-04 DEPred=-1.78D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.0363D+00 4.6334D-01 Trust test= 8.42D-01 RLast= 1.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00657 0.01230 0.01497 0.01686 0.01815 Eigenvalues --- 0.02094 0.02100 0.02102 0.02129 0.02180 Eigenvalues --- 0.02251 0.02397 0.02523 0.03799 0.04335 Eigenvalues --- 0.04916 0.05000 0.05244 0.06996 0.07924 Eigenvalues --- 0.08635 0.08906 0.15999 0.16000 0.16037 Eigenvalues --- 0.16457 0.17279 0.20616 0.21998 0.22743 Eigenvalues --- 0.24037 0.32093 0.32567 0.32601 0.33303 Eigenvalues --- 0.34323 0.34873 0.34888 0.34984 0.35670 Eigenvalues --- 0.39933 0.41780 0.44071 0.46279 0.46662 Eigenvalues --- 0.54380 0.60870 0.93357 0.975001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-2.95050632D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83408 0.14495 0.02098 Iteration 1 RMS(Cart)= 0.00620720 RMS(Int)= 0.00004304 Iteration 2 RMS(Cart)= 0.00003307 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77394 0.00048 0.00050 -0.00294 -0.00242 2.77152 R2 2.75984 0.00040 -0.00024 0.00082 0.00058 2.76043 R3 2.57990 0.00106 0.00134 -0.00082 0.00053 2.58043 R4 2.75996 0.00026 -0.00039 0.00110 0.00071 2.76067 R5 2.58125 0.00061 0.00004 0.00244 0.00249 2.58374 R6 2.55740 -0.00019 0.00014 -0.00074 -0.00061 2.55679 R7 2.06044 -0.00024 -0.00005 -0.00033 -0.00037 2.06006 R8 2.73989 0.00028 -0.00054 0.00175 0.00120 2.74109 R9 2.05959 -0.00005 0.00002 -0.00026 -0.00024 2.05935 R10 2.55737 -0.00020 0.00016 -0.00082 -0.00066 2.55670 R11 2.05954 -0.00004 0.00001 -0.00025 -0.00024 2.05930 R12 2.06041 -0.00023 -0.00004 -0.00035 -0.00040 2.06001 R13 2.04854 0.00032 0.00006 0.00014 0.00020 2.04875 R14 4.54871 0.00616 0.00000 0.00000 0.00000 4.54871 R15 2.05123 -0.00006 0.00007 0.00011 0.00018 2.05141 R16 2.04862 0.00030 -0.00006 0.00051 0.00045 2.04907 R17 4.53534 0.00620 0.00000 0.00000 0.00000 4.53534 R18 2.05150 -0.00011 -0.00001 0.00027 0.00026 2.05176 R19 2.68608 0.00070 0.00038 0.00150 0.00188 2.68797 R20 2.69311 -0.00046 0.00069 -0.00013 0.00057 2.69367 A1 2.05722 -0.00032 -0.00022 -0.00027 -0.00049 2.05673 A2 2.09757 0.00049 0.00005 0.00157 0.00164 2.09920 A3 2.11716 -0.00018 0.00001 -0.00172 -0.00172 2.11544 A4 2.05687 -0.00028 -0.00009 -0.00049 -0.00059 2.05628 A5 2.09768 0.00057 0.00015 0.00128 0.00144 2.09913 A6 2.11725 -0.00030 -0.00017 -0.00125 -0.00144 2.11580 A7 2.11892 0.00048 0.00019 0.00144 0.00163 2.12055 A8 2.04916 -0.00094 -0.00025 -0.00449 -0.00474 2.04442 A9 2.11502 0.00046 0.00006 0.00304 0.00310 2.11812 A10 2.10718 -0.00017 -0.00003 -0.00113 -0.00116 2.10602 A11 2.11759 0.00071 0.00017 0.00377 0.00394 2.12154 A12 2.05841 -0.00054 -0.00014 -0.00265 -0.00279 2.05562 A13 2.10706 -0.00018 -0.00005 -0.00108 -0.00113 2.10593 A14 2.05843 -0.00054 -0.00014 -0.00264 -0.00279 2.05564 A15 2.11769 0.00071 0.00019 0.00372 0.00391 2.12160 A16 2.11886 0.00046 0.00021 0.00141 0.00162 2.12048 A17 2.04911 -0.00092 -0.00022 -0.00451 -0.00473 2.04437 A18 2.11513 0.00046 0.00001 0.00309 0.00309 2.11823 A19 2.11011 0.00069 0.00093 0.00275 0.00370 2.11381 A20 1.57187 -0.00008 0.00138 0.00227 0.00365 1.57552 A21 2.18262 -0.00025 -0.00084 -0.00188 -0.00275 2.17987 A22 2.01320 -0.00060 -0.00122 -0.00971 -0.01091 2.00229 A23 1.95554 -0.00049 -0.00072 -0.00105 -0.00175 1.95379 A24 1.39098 0.00070 0.00147 0.00670 0.00819 1.39917 A25 2.10994 0.00056 0.00082 0.00295 0.00378 2.11372 A26 1.57351 -0.00001 0.00168 0.00184 0.00350 1.57702 A27 2.18184 -0.00018 -0.00087 -0.00163 -0.00251 2.17933 A28 2.00787 -0.00057 -0.00089 -0.00968 -0.01054 1.99732 A29 1.95535 -0.00043 -0.00077 -0.00108 -0.00183 1.95353 A30 1.39821 0.00062 0.00143 0.00577 0.00721 1.40542 A31 1.26467 -0.00099 0.00045 0.00115 0.00163 1.26630 A32 2.00549 0.00006 0.00800 -0.00905 -0.00094 2.00454 A33 1.83471 0.00040 -0.00254 0.00809 0.00557 1.84029 A34 1.98274 0.00019 0.00607 -0.00555 0.00066 1.98340 A35 1.84769 0.00034 -0.00387 0.00722 0.00336 1.85105 A36 2.26976 -0.00029 -0.00548 -0.00049 -0.00605 2.26371 D1 0.00267 -0.00001 -0.00038 -0.00024 -0.00062 0.00205 D2 2.98483 -0.00011 -0.00117 -0.00358 -0.00477 2.98006 D3 -2.98053 0.00007 0.00069 0.00282 0.00352 -2.97701 D4 0.00163 -0.00003 -0.00010 -0.00053 -0.00063 0.00100 D5 0.01533 0.00005 -0.00007 0.00384 0.00378 0.01911 D6 -3.14030 0.00003 -0.00036 0.00286 0.00250 -3.13780 D7 2.99666 0.00003 -0.00115 0.00107 -0.00008 2.99658 D8 -0.15897 0.00001 -0.00144 0.00008 -0.00136 -0.16033 D9 2.90775 -0.00014 -0.00172 -0.01211 -0.01385 2.89390 D10 0.81384 0.00041 -0.00153 -0.00284 -0.00438 0.80946 D11 -0.53748 -0.00044 -0.00444 -0.01302 -0.01746 -0.55494 D12 -0.06991 -0.00005 -0.00059 -0.00910 -0.00970 -0.07961 D13 -2.16382 0.00050 -0.00040 0.00018 -0.00023 -2.16405 D14 2.76804 -0.00034 -0.00331 -0.01000 -0.01331 2.75474 D15 -0.01909 -0.00004 0.00059 -0.00349 -0.00290 -0.02199 D16 3.13616 -0.00002 0.00088 -0.00248 -0.00160 3.13456 D17 -2.99937 -0.00001 0.00137 -0.00035 0.00101 -2.99835 D18 0.15589 0.00000 0.00166 0.00066 0.00231 0.15820 D19 -2.90746 0.00015 0.00128 0.01297 0.01427 -2.89319 D20 -0.81897 -0.00036 0.00166 0.00350 0.00518 -0.81379 D21 0.54254 0.00043 0.00472 0.01215 0.01687 0.55941 D22 0.06908 0.00005 0.00047 0.00959 0.01007 0.07915 D23 2.15758 -0.00046 0.00084 0.00012 0.00097 2.15855 D24 -2.76410 0.00033 0.00390 0.00877 0.01267 -2.75143 D25 0.01786 0.00004 -0.00034 0.00372 0.00338 0.02124 D26 -3.12722 0.00004 0.00000 0.00278 0.00278 -3.12444 D27 -3.13791 0.00002 -0.00065 0.00261 0.00196 -3.13595 D28 0.00019 0.00002 -0.00030 0.00167 0.00137 0.00156 D29 0.00075 0.00000 -0.00013 -0.00003 -0.00016 0.00059 D30 3.13886 0.00000 0.00015 -0.00075 -0.00059 3.13827 D31 -3.13747 0.00000 -0.00046 0.00086 0.00040 -3.13707 D32 0.00065 0.00000 -0.00018 0.00014 -0.00004 0.00061 D33 -0.01754 -0.00005 0.00033 -0.00381 -0.00347 -0.02102 D34 3.13862 -0.00002 0.00063 -0.00272 -0.00208 3.13653 D35 3.12765 -0.00005 0.00004 -0.00305 -0.00301 3.12464 D36 0.00062 -0.00002 0.00034 -0.00196 -0.00162 -0.00099 D37 -0.89597 0.00042 0.00185 0.00382 0.00570 -0.89027 D38 0.99656 0.00024 0.00762 -0.00031 0.00723 1.00379 D39 -2.67995 0.00038 0.00520 -0.00199 0.00323 -2.67673 D40 -3.07178 -0.00013 0.00039 0.00252 0.00294 -3.06884 D41 -1.17924 -0.00031 0.00615 -0.00161 0.00447 -1.17477 D42 1.42743 -0.00018 0.00373 -0.00329 0.00046 1.42789 D43 1.29795 0.00009 0.00052 0.00052 0.00109 1.29904 D44 -3.09270 -0.00009 0.00628 -0.00362 0.00262 -3.09008 D45 -0.48603 0.00004 0.00386 -0.00529 -0.00139 -0.48742 D46 0.89611 -0.00036 -0.00161 -0.00463 -0.00626 0.88985 D47 -1.02573 -0.00005 -0.00973 0.00399 -0.00567 -1.03140 D48 2.66276 -0.00024 -0.00317 0.00239 -0.00080 2.66196 D49 3.07092 0.00009 -0.00001 -0.00334 -0.00337 3.06754 D50 1.14907 0.00040 -0.00813 0.00528 -0.00278 1.14629 D51 -1.44563 0.00021 -0.00156 0.00368 0.00209 -1.44354 D52 -1.29575 -0.00011 -0.00023 -0.00187 -0.00214 -1.29789 D53 3.06559 0.00021 -0.00835 0.00676 -0.00155 3.06404 D54 0.47089 0.00001 -0.00178 0.00515 0.00333 0.47422 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.027533 0.001800 NO RMS Displacement 0.006204 0.001200 NO Predicted change in Energy=-4.633750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475073 -0.783242 0.385341 2 6 0 0.474956 0.683383 0.385685 3 6 0 1.677934 1.365294 -0.085503 4 6 0 2.770491 0.675259 -0.486461 5 6 0 2.771034 -0.775263 -0.485131 6 6 0 1.678737 -1.465255 -0.083547 7 6 0 -0.678517 -1.471825 0.629662 8 6 0 -0.680030 1.372457 0.631807 9 1 0 1.663329 2.455334 -0.086885 10 1 0 3.673935 1.183169 -0.823195 11 1 0 3.675032 -1.283123 -0.820368 12 1 0 1.664939 -2.555276 -0.082349 13 1 0 -0.755067 -2.531350 0.413036 14 1 0 -0.757179 2.432099 0.415097 15 16 0 -1.868505 -0.043185 -0.899037 16 1 0 -1.479212 -1.131624 1.278960 17 1 0 -1.478094 1.033027 1.285050 18 8 0 -1.346948 -0.017287 -2.222123 19 8 0 -3.222691 -0.055757 -0.454209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466625 0.000000 3 C 2.506946 1.460883 0.000000 4 C 2.855907 2.455643 1.352995 0.000000 5 C 2.455447 2.856212 2.436505 1.450523 0.000000 6 C 1.460754 2.507172 2.830550 2.436404 1.352949 7 C 1.365507 2.456612 3.756803 4.213235 3.691526 8 C 2.458058 1.367257 2.464666 3.693603 4.215460 9 H 3.481856 2.185261 1.090138 2.134042 3.438367 10 H 3.944622 3.456102 2.135738 1.089759 2.182882 11 H 3.455916 3.944895 3.397432 2.182876 1.089733 12 H 2.185091 3.481958 3.920594 3.438300 2.134040 13 H 2.137730 3.442123 4.620808 4.849844 4.040288 14 H 3.443508 2.139399 2.705263 4.042740 4.852408 15 S 2.773026 2.769517 3.901651 4.712395 4.715145 16 H 2.176961 2.812643 4.250169 4.943836 4.615583 17 H 2.814813 2.178420 3.456781 4.617003 4.945558 18 O 3.271898 3.257443 3.953048 4.521664 4.533150 19 O 3.861028 3.863203 5.115804 6.037686 6.036836 6 7 8 9 10 6 C 0.000000 7 C 2.462794 0.000000 8 C 3.758740 2.844284 0.000000 9 H 3.920620 4.628203 2.679640 0.000000 10 H 3.397358 5.301285 4.594548 2.490601 0.000000 11 H 2.135714 4.592558 5.303536 4.308249 2.466294 12 H 1.090109 2.678174 4.629902 5.010612 4.308235 13 H 2.703063 1.084149 3.910652 5.564672 5.911173 14 H 4.622953 3.910607 1.084322 2.472121 4.767385 15 S 3.907715 2.407074 2.400000 4.401823 5.677001 16 H 3.455485 1.085559 2.707014 4.960581 6.027624 17 H 4.252064 2.709823 1.085747 3.711294 5.568720 18 O 3.978050 3.270346 3.243622 4.442394 5.348585 19 O 5.113518 3.106903 3.111969 5.505787 7.016733 11 12 13 14 15 11 H 0.000000 12 H 2.490687 0.000000 13 H 4.764990 2.470305 0.000000 14 H 5.913860 5.566688 4.963449 0.000000 15 S 5.681060 4.411668 3.025268 3.014801 0.000000 16 H 5.567438 3.710208 1.798178 3.737340 2.465750 17 H 6.029266 4.962294 3.740048 1.798315 2.465946 18 O 5.365402 4.482353 3.689837 3.647225 1.422410 19 O 7.015632 5.502255 3.601367 3.608859 1.425429 16 17 18 19 16 H 0.000000 17 H 2.164660 0.000000 18 O 3.676524 3.663417 0.000000 19 O 2.683483 2.693341 2.577870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653000 0.744991 -0.638756 2 6 0 0.650040 -0.721474 -0.660192 3 6 0 1.796446 -1.414094 -0.076917 4 6 0 2.842986 -0.733540 0.444808 5 6 0 2.846512 0.716846 0.464392 6 6 0 1.803003 1.416183 -0.038092 7 6 0 -0.467752 1.440913 -0.991200 8 6 0 -0.474618 -1.403034 -1.034374 9 1 0 1.779637 -2.503987 -0.092723 10 1 0 3.705726 -1.249251 0.865874 11 1 0 3.711952 1.216818 0.898629 12 1 0 1.791544 2.506154 -0.025042 13 1 0 -0.564232 2.497537 -0.768448 14 1 0 -0.575863 -2.465353 -0.842064 15 16 0 -1.812378 -0.005029 0.385477 16 1 0 -1.197608 1.112654 -1.724680 17 1 0 -1.200114 -1.051687 -1.761737 18 8 0 -1.430618 -0.051366 1.754916 19 8 0 -3.113221 0.018470 -0.196849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9756355 0.7009202 0.6558663 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 337.4220269571 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000872 0.000563 0.000038 Ang= 0.12 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) = 0.365243311262E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000440547 0.000195738 0.000399587 2 6 -0.000636789 0.000815669 0.000594623 3 6 0.000379420 -0.000187401 -0.000267053 4 6 -0.000120072 0.000525371 0.000022143 5 6 -0.000091722 -0.000521143 0.000022926 6 6 0.000648034 0.000161429 -0.000386127 7 6 0.002305802 -0.003210832 0.003072406 8 6 0.003523343 0.002411337 0.002850267 9 1 -0.000250175 -0.000084410 0.000087166 10 1 0.000071692 -0.000248517 -0.000011170 11 1 0.000082749 0.000248171 -0.000011761 12 1 -0.000237300 0.000071009 0.000070606 13 1 -0.000615196 -0.000179462 0.000189830 14 1 -0.000488096 0.000037534 0.000205381 15 16 -0.006250843 0.000102770 -0.007175702 16 1 0.000171904 -0.000305242 0.000267769 17 1 0.000333666 0.000252804 0.000220887 18 8 0.000196747 -0.000150540 0.000070380 19 8 0.000536290 0.000065716 -0.000222157 ------------------------------------------------------------------- Cartesian Forces: Max 0.007175702 RMS 0.001606237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312537 RMS 0.000757789 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -6.12D-05 DEPred=-4.63D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 4.0363D+00 1.5287D-01 Trust test= 1.32D+00 RLast= 5.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00627 0.01362 0.01490 0.01683 0.01829 Eigenvalues --- 0.02095 0.02099 0.02101 0.02125 0.02181 Eigenvalues --- 0.02209 0.02452 0.02497 0.03551 0.04358 Eigenvalues --- 0.04889 0.05026 0.05246 0.05541 0.07685 Eigenvalues --- 0.08592 0.08879 0.14432 0.15999 0.16000 Eigenvalues --- 0.16202 0.17103 0.20685 0.21997 0.22550 Eigenvalues --- 0.24032 0.32099 0.32578 0.32601 0.33376 Eigenvalues --- 0.34873 0.34888 0.34983 0.35153 0.37079 Eigenvalues --- 0.40228 0.41787 0.44951 0.46499 0.47017 Eigenvalues --- 0.54618 0.60503 0.94141 0.969771000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-1.39974316D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54638 -0.46131 -0.08946 0.00440 Iteration 1 RMS(Cart)= 0.00755729 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003717 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77152 0.00074 -0.00146 -0.00012 -0.00159 2.76993 R2 2.76043 0.00038 0.00055 0.00090 0.00144 2.76187 R3 2.58043 0.00113 -0.00076 0.00414 0.00338 2.58381 R4 2.76067 0.00008 0.00072 -0.00011 0.00061 2.76128 R5 2.58374 -0.00045 0.00126 -0.00380 -0.00255 2.58120 R6 2.55679 -0.00011 -0.00045 -0.00080 -0.00125 2.55554 R7 2.06006 -0.00008 -0.00017 -0.00001 -0.00018 2.05988 R8 2.74109 0.00012 0.00113 0.00141 0.00254 2.74363 R9 2.05935 -0.00005 -0.00015 -0.00035 -0.00050 2.05885 R10 2.55670 -0.00010 -0.00049 -0.00066 -0.00116 2.55555 R11 2.05930 -0.00004 -0.00015 -0.00031 -0.00046 2.05884 R12 2.06001 -0.00007 -0.00019 0.00005 -0.00014 2.05987 R13 2.04875 0.00018 0.00006 0.00004 0.00010 2.04885 R14 4.54871 0.00524 0.00000 0.00000 0.00000 4.54871 R15 2.05141 -0.00006 0.00010 0.00026 0.00037 2.05177 R16 2.04907 0.00003 0.00028 -0.00064 -0.00036 2.04871 R17 4.53534 0.00531 0.00000 0.00000 0.00000 4.53534 R18 2.05176 -0.00019 0.00021 -0.00030 -0.00010 2.05167 R19 2.68797 0.00000 0.00082 -0.00007 0.00075 2.68872 R20 2.69367 -0.00058 -0.00001 -0.00085 -0.00086 2.69281 A1 2.05673 -0.00022 -0.00016 -0.00032 -0.00048 2.05625 A2 2.09920 0.00022 0.00074 -0.00239 -0.00168 2.09753 A3 2.11544 0.00001 -0.00085 0.00244 0.00161 2.11706 A4 2.05628 -0.00016 -0.00032 0.00077 0.00045 2.05674 A5 2.09913 0.00048 0.00059 -0.00244 -0.00188 2.09725 A6 2.11580 -0.00032 -0.00057 0.00155 0.00100 2.11680 A7 2.12055 0.00022 0.00083 -0.00046 0.00036 2.12091 A8 2.04442 -0.00038 -0.00263 -0.00130 -0.00393 2.04049 A9 2.11812 0.00016 0.00180 0.00177 0.00357 2.12169 A10 2.10602 0.00002 -0.00062 0.00013 -0.00049 2.10553 A11 2.12154 0.00025 0.00222 0.00130 0.00352 2.12506 A12 2.05562 -0.00027 -0.00160 -0.00144 -0.00303 2.05258 A13 2.10593 -0.00002 -0.00060 0.00017 -0.00043 2.10551 A14 2.05564 -0.00026 -0.00159 -0.00150 -0.00309 2.05255 A15 2.12160 0.00027 0.00219 0.00132 0.00351 2.12512 A16 2.12048 0.00017 0.00081 -0.00030 0.00050 2.12099 A17 2.04437 -0.00034 -0.00264 -0.00121 -0.00385 2.04052 A18 2.11823 0.00017 0.00183 0.00152 0.00336 2.12158 A19 2.11381 0.00049 0.00180 0.00354 0.00532 2.11913 A20 1.57552 -0.00008 0.00123 -0.00325 -0.00202 1.57350 A21 2.17987 -0.00020 -0.00114 -0.00084 -0.00201 2.17786 A22 2.00229 -0.00038 -0.00552 -0.00299 -0.00850 1.99379 A23 1.95379 -0.00033 -0.00070 -0.00250 -0.00317 1.95062 A24 1.39917 0.00048 0.00367 0.00527 0.00897 1.40814 A25 2.11372 0.00020 0.00195 0.00244 0.00438 2.11809 A26 1.57702 0.00017 0.00095 -0.00162 -0.00067 1.57635 A27 2.17933 -0.00004 -0.00096 -0.00171 -0.00270 2.17663 A28 1.99732 -0.00038 -0.00547 -0.00244 -0.00790 1.98943 A29 1.95353 -0.00023 -0.00078 -0.00138 -0.00212 1.95141 A30 1.40542 0.00035 0.00310 0.00575 0.00888 1.41430 A31 1.26630 -0.00098 0.00048 -0.00293 -0.00248 1.26381 A32 2.00454 0.00009 -0.00382 -0.00539 -0.00925 1.99529 A33 1.84029 0.00022 0.00355 0.00287 0.00643 1.84671 A34 1.98340 0.00012 -0.00217 -0.00172 -0.00397 1.97943 A35 1.85105 0.00026 0.00279 0.00195 0.00475 1.85580 A36 2.26371 -0.00010 -0.00021 0.00264 0.00246 2.26617 D1 0.00205 0.00001 -0.00018 -0.00047 -0.00066 0.00139 D2 2.98006 -0.00002 -0.00228 -0.00116 -0.00344 2.97662 D3 -2.97701 -0.00001 0.00177 0.00108 0.00285 -2.97416 D4 0.00100 -0.00004 -0.00032 0.00039 0.00007 0.00106 D5 0.01911 -0.00001 0.00212 0.00055 0.00267 0.02178 D6 -3.13780 -0.00001 0.00157 0.00143 0.00300 -3.13480 D7 2.99658 0.00003 0.00029 -0.00149 -0.00120 2.99538 D8 -0.16033 0.00003 -0.00026 -0.00061 -0.00087 -0.16120 D9 2.89390 0.00008 -0.00659 0.00027 -0.00633 2.88757 D10 0.80946 0.00043 -0.00134 0.00495 0.00362 0.81308 D11 -0.55494 -0.00013 -0.00690 0.00068 -0.00622 -0.56116 D12 -0.07961 0.00008 -0.00463 0.00215 -0.00249 -0.08210 D13 -2.16405 0.00043 0.00061 0.00683 0.00746 -2.15660 D14 2.75474 -0.00013 -0.00495 0.00256 -0.00238 2.75235 D15 -0.02199 0.00000 -0.00185 0.00020 -0.00165 -0.02364 D16 3.13456 0.00001 -0.00128 -0.00072 -0.00200 3.13256 D17 -2.99835 -0.00005 0.00015 0.00129 0.00145 -2.99691 D18 0.15820 -0.00004 0.00073 0.00037 0.00110 0.15930 D19 -2.89319 -0.00009 0.00708 -0.00221 0.00487 -2.88832 D20 -0.81379 -0.00037 0.00174 -0.00547 -0.00372 -0.81752 D21 0.55941 0.00019 0.00636 0.00067 0.00702 0.56643 D22 0.07915 -0.00010 0.00494 -0.00301 0.00193 0.08108 D23 2.15855 -0.00037 -0.00040 -0.00627 -0.00667 2.15188 D24 -2.75143 0.00018 0.00422 -0.00013 0.00408 -2.74735 D25 0.02124 -0.00001 0.00201 0.00003 0.00204 0.02328 D26 -3.12444 0.00001 0.00152 -0.00019 0.00133 -3.12311 D27 -3.13595 -0.00002 0.00138 0.00096 0.00234 -3.13360 D28 0.00156 0.00000 0.00089 0.00074 0.00163 0.00319 D29 0.00059 0.00001 -0.00004 0.00003 -0.00001 0.00058 D30 3.13827 0.00002 -0.00042 -0.00021 -0.00062 3.13765 D31 -3.13707 -0.00001 0.00043 0.00023 0.00066 -3.13641 D32 0.00061 0.00000 0.00005 -0.00001 0.00004 0.00066 D33 -0.02102 0.00000 -0.00206 -0.00033 -0.00239 -0.02340 D34 3.13653 0.00000 -0.00145 -0.00122 -0.00267 3.13387 D35 3.12464 -0.00001 -0.00166 -0.00007 -0.00173 3.12291 D36 -0.00099 -0.00001 -0.00105 -0.00097 -0.00201 -0.00301 D37 -0.89027 0.00036 0.00182 -0.00553 -0.00372 -0.89399 D38 1.00379 0.00010 0.00017 -0.00762 -0.00741 0.99638 D39 -2.67673 0.00035 -0.00034 -0.00624 -0.00659 -2.68331 D40 -3.06884 -0.00004 0.00086 -0.00678 -0.00595 -3.07479 D41 -1.17477 -0.00030 -0.00079 -0.00887 -0.00964 -1.18441 D42 1.42789 -0.00005 -0.00130 -0.00749 -0.00881 1.41908 D43 1.29904 0.00011 -0.00007 -0.00633 -0.00639 1.29264 D44 -3.09008 -0.00015 -0.00171 -0.00842 -0.01008 -3.10016 D45 -0.48742 0.00010 -0.00223 -0.00704 -0.00926 -0.49667 D46 0.88985 -0.00010 -0.00232 0.00750 0.00520 0.89505 D47 -1.03140 0.00016 0.00141 0.01419 0.01558 -1.01583 D48 2.66196 -0.00016 0.00087 0.00940 0.01028 2.67224 D49 3.06754 0.00011 -0.00133 0.00860 0.00730 3.07484 D50 1.14629 0.00037 0.00240 0.01529 0.01768 1.16396 D51 -1.44354 0.00005 0.00186 0.01050 0.01238 -1.43116 D52 -1.29789 0.00001 -0.00078 0.00956 0.00877 -1.28912 D53 3.06404 0.00027 0.00295 0.01624 0.01915 3.08319 D54 0.47422 -0.00005 0.00241 0.01145 0.01385 0.48807 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.044958 0.001800 NO RMS Displacement 0.007562 0.001200 NO Predicted change in Energy=-2.803460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475504 -0.782647 0.388859 2 6 0 0.475531 0.683138 0.389066 3 6 0 1.676892 1.365623 -0.086399 4 6 0 2.768636 0.676764 -0.489362 5 6 0 2.769369 -0.775103 -0.488499 6 6 0 1.678068 -1.464557 -0.085345 7 6 0 -0.680628 -1.470014 0.634573 8 6 0 -0.679331 1.369454 0.635992 9 1 0 1.657239 2.455489 -0.087898 10 1 0 3.672434 1.181849 -0.828531 11 1 0 3.673912 -1.279646 -0.826480 12 1 0 1.659685 -2.554437 -0.085361 13 1 0 -0.766505 -2.528265 0.414966 14 1 0 -0.764403 2.427848 0.417114 15 16 0 -1.863189 -0.042983 -0.901376 16 1 0 -1.476888 -1.128800 1.289097 17 1 0 -1.472013 1.028916 1.295100 18 8 0 -1.323157 -0.023670 -2.217573 19 8 0 -3.221938 -0.052125 -0.472112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465785 0.000000 3 C 2.506844 1.461206 0.000000 4 C 2.856502 2.455607 1.352336 0.000000 5 C 2.455938 2.856270 2.436781 1.451867 0.000000 6 C 1.461517 2.506742 2.830181 2.436765 1.352337 7 C 1.367294 2.456225 3.757465 4.215366 3.694140 8 C 2.454844 1.365910 2.464478 3.692522 4.213922 9 H 3.479844 2.182923 1.090043 2.135472 3.440064 10 H 3.944825 3.457087 2.136989 1.089495 2.181929 11 H 3.457437 3.944581 3.396065 2.181906 1.089492 12 H 2.183211 3.479827 3.920099 3.440007 2.135403 13 H 2.142534 3.443317 4.624275 4.856670 4.048732 14 H 3.441721 2.140616 2.709570 4.046030 4.854542 15 S 2.771515 2.768050 3.896221 4.705485 4.708191 16 H 2.177633 2.811603 4.249760 4.944436 4.616887 17 H 2.809957 2.175635 3.455071 4.614263 4.942169 18 O 3.256488 3.244907 3.933489 4.496675 4.505898 19 O 3.866007 3.866977 5.114422 6.034778 6.034792 6 7 8 9 10 6 C 0.000000 7 C 2.466123 0.000000 8 C 3.756232 2.839469 0.000000 9 H 3.920102 4.625707 2.676387 0.000000 10 H 3.396069 5.303038 4.595420 2.496339 0.000000 11 H 2.137023 4.597058 5.301630 4.308562 2.461496 12 H 1.090035 2.677937 4.624746 5.009927 4.308514 13 H 2.712513 1.084203 3.904954 5.564639 5.917383 14 H 4.622656 3.904822 1.084132 2.473894 4.773853 15 S 3.902215 2.407075 2.400000 4.392894 5.669978 16 H 3.457683 1.085752 2.702576 4.956409 6.028181 17 H 4.248064 2.703190 1.085696 3.706752 5.567634 18 O 3.953467 3.261824 3.240083 4.423178 5.323406 19 O 5.114158 3.113425 3.116670 5.499282 7.012995 11 12 13 14 15 11 H 0.000000 12 H 2.496289 0.000000 13 H 4.776772 2.477380 0.000000 14 H 5.915292 5.563438 4.956113 0.000000 15 S 5.674014 4.402718 3.018625 3.008447 0.000000 16 H 5.570382 3.709402 1.796454 3.730648 2.475156 17 H 6.025870 4.955162 3.731744 1.796826 2.475175 18 O 5.336976 4.455161 3.676019 3.641939 1.422808 19 O 7.013211 5.499217 3.598239 3.602841 1.424973 16 17 18 19 16 H 0.000000 17 H 2.157730 0.000000 18 O 3.679902 3.670009 0.000000 19 O 2.703014 2.711812 2.579304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651052 0.743101 -0.645352 2 6 0 0.648655 -0.722572 -0.663257 3 6 0 1.793310 -1.414129 -0.074499 4 6 0 2.838714 -0.733265 0.447388 5 6 0 2.841954 0.718502 0.464140 6 6 0 1.799309 1.415851 -0.041244 7 6 0 -0.472351 1.436688 -1.000874 8 6 0 -0.475650 -1.402557 -1.036445 9 1 0 1.771789 -2.503873 -0.088202 10 1 0 3.701780 -1.244956 0.871991 11 1 0 3.707568 1.216376 0.899832 12 1 0 1.782840 2.505703 -0.029965 13 1 0 -0.578697 2.492509 -0.778550 14 1 0 -0.584650 -2.463216 -0.840326 15 16 0 -1.809683 -0.004986 0.387336 16 1 0 -1.197277 1.105563 -1.738232 17 1 0 -1.195407 -1.051935 -1.769759 18 8 0 -1.408591 -0.041452 1.751952 19 8 0 -3.116780 0.013187 -0.179865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749895 0.7024912 0.6577356 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 337.5308364088 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001388 -0.000937 -0.000167 Ang= 0.19 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) = 0.362768049172E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000510696 -0.001440484 0.000395795 2 6 0.000784408 0.000324042 0.000179134 3 6 -0.000260003 0.000134013 -0.000015076 4 6 0.000207254 -0.000591393 -0.000088559 5 6 0.000163997 0.000595143 -0.000069333 6 6 -0.000532126 -0.000110008 0.000104086 7 6 0.003355966 -0.002431814 0.002611946 8 6 0.001886103 0.003391187 0.003190525 9 1 0.000118480 -0.000009049 -0.000002035 10 1 0.000004793 0.000041571 -0.000003049 11 1 -0.000003570 -0.000044614 -0.000007882 12 1 0.000091784 0.000022904 0.000000939 13 1 -0.000034452 0.000028385 0.000209539 14 1 -0.000189739 0.000136364 0.000209126 15 16 -0.005544600 0.000007996 -0.006790881 16 1 0.000213180 -0.000094402 -0.000008027 17 1 0.000006654 0.000094577 0.000016415 18 8 -0.000180576 -0.000113467 0.000310653 19 8 0.000423142 0.000059047 -0.000243319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790881 RMS 0.001516783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005047181 RMS 0.000721857 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -2.48D-05 DEPred=-2.80D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 4.0363D+00 1.6871D-01 Trust test= 8.83D-01 RLast= 5.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00607 0.01355 0.01487 0.01664 0.01708 Eigenvalues --- 0.02094 0.02098 0.02101 0.02119 0.02157 Eigenvalues --- 0.02183 0.02450 0.02514 0.03405 0.04431 Eigenvalues --- 0.04688 0.05053 0.05237 0.05532 0.07721 Eigenvalues --- 0.08574 0.08841 0.15132 0.15999 0.16000 Eigenvalues --- 0.16302 0.17190 0.20757 0.21997 0.22573 Eigenvalues --- 0.24028 0.32179 0.32579 0.32602 0.33310 Eigenvalues --- 0.34873 0.34890 0.34983 0.35110 0.40150 Eigenvalues --- 0.41135 0.42282 0.45337 0.46824 0.47895 Eigenvalues --- 0.55356 0.62331 0.94279 0.967631000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.47594376D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79127 0.41930 -0.17433 -0.04581 0.00957 Iteration 1 RMS(Cart)= 0.00094326 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76993 0.00125 -0.00017 0.00100 0.00083 2.77076 R2 2.76187 -0.00026 -0.00003 -0.00050 -0.00053 2.76134 R3 2.58381 -0.00074 -0.00122 -0.00043 -0.00165 2.58216 R4 2.76128 0.00006 0.00023 -0.00034 -0.00011 2.76117 R5 2.58120 0.00113 0.00097 0.00098 0.00195 2.58314 R6 2.55554 0.00026 0.00006 0.00007 0.00012 2.55567 R7 2.05988 -0.00001 -0.00002 -0.00001 -0.00003 2.05985 R8 2.74363 -0.00039 0.00002 -0.00070 -0.00068 2.74295 R9 2.05885 0.00002 0.00004 -0.00002 0.00001 2.05886 R10 2.55555 0.00025 0.00002 0.00005 0.00007 2.55561 R11 2.05884 0.00002 0.00003 -0.00002 0.00001 2.05886 R12 2.05987 -0.00002 -0.00004 -0.00001 -0.00005 2.05981 R13 2.04885 -0.00007 -0.00001 -0.00007 -0.00008 2.04876 R14 4.54871 0.00499 0.00000 0.00000 0.00000 4.54871 R15 2.05177 -0.00019 -0.00002 -0.00027 -0.00028 2.05149 R16 2.04871 0.00011 0.00018 0.00003 0.00022 2.04893 R17 4.53534 0.00505 0.00000 0.00000 0.00000 4.53534 R18 2.05167 -0.00002 0.00013 -0.00011 0.00002 2.05169 R19 2.68872 -0.00036 0.00014 -0.00032 -0.00018 2.68854 R20 2.69281 -0.00048 0.00018 -0.00064 -0.00046 2.69235 A1 2.05625 -0.00011 0.00004 0.00004 0.00007 2.05632 A2 2.09753 0.00042 0.00056 -0.00066 -0.00010 2.09743 A3 2.11706 -0.00030 -0.00061 0.00044 -0.00017 2.11689 A4 2.05674 -0.00020 -0.00024 -0.00011 -0.00035 2.05639 A5 2.09725 0.00018 0.00054 -0.00075 -0.00021 2.09704 A6 2.11680 0.00003 -0.00035 0.00061 0.00026 2.11706 A7 2.12091 0.00001 0.00026 -0.00019 0.00006 2.12097 A8 2.04049 0.00011 -0.00028 0.00061 0.00033 2.04082 A9 2.12169 -0.00012 0.00002 -0.00042 -0.00040 2.12129 A10 2.10553 0.00010 -0.00014 0.00023 0.00009 2.10563 A11 2.12506 -0.00009 0.00020 -0.00041 -0.00021 2.12485 A12 2.05258 -0.00002 -0.00006 0.00018 0.00012 2.05270 A13 2.10551 0.00014 -0.00014 0.00025 0.00011 2.10562 A14 2.05255 -0.00003 -0.00005 0.00018 0.00013 2.05268 A15 2.12512 -0.00011 0.00019 -0.00043 -0.00024 2.12488 A16 2.12099 0.00005 0.00022 -0.00022 0.00000 2.12098 A17 2.04052 0.00006 -0.00030 0.00056 0.00026 2.04077 A18 2.12158 -0.00011 0.00008 -0.00034 -0.00026 2.12132 A19 2.11913 0.00004 -0.00030 0.00098 0.00068 2.11980 A20 1.57350 0.00031 0.00084 0.00038 0.00122 1.57472 A21 2.17786 -0.00007 -0.00004 -0.00018 -0.00023 2.17763 A22 1.99379 -0.00021 -0.00043 0.00105 0.00062 1.99441 A23 1.95062 -0.00004 0.00034 -0.00170 -0.00136 1.94927 A24 1.40814 0.00007 -0.00052 0.00157 0.00106 1.40920 A25 2.11809 0.00030 -0.00001 0.00126 0.00125 2.11934 A26 1.57635 -0.00003 0.00041 0.00020 0.00062 1.57696 A27 2.17663 -0.00019 0.00020 -0.00015 0.00003 2.17667 A28 1.98943 -0.00013 -0.00053 0.00095 0.00042 1.98985 A29 1.95141 -0.00014 0.00006 -0.00185 -0.00178 1.94963 A30 1.41430 0.00018 -0.00075 0.00119 0.00045 1.41474 A31 1.26381 -0.00086 0.00059 -0.00051 0.00008 1.26389 A32 1.99529 -0.00003 0.00073 -0.00277 -0.00204 1.99325 A33 1.84671 0.00041 -0.00036 0.00194 0.00159 1.84830 A34 1.97943 0.00024 0.00018 0.00005 0.00023 1.97966 A35 1.85580 0.00019 -0.00040 0.00151 0.00112 1.85692 A36 2.26617 -0.00022 -0.00033 -0.00022 -0.00055 2.26562 D1 0.00139 -0.00001 0.00005 0.00004 0.00009 0.00148 D2 2.97662 0.00005 -0.00029 -0.00153 -0.00182 2.97480 D3 -2.97416 -0.00005 0.00019 0.00124 0.00143 -2.97273 D4 0.00106 0.00001 -0.00015 -0.00032 -0.00048 0.00059 D5 0.02178 -0.00004 0.00027 -0.00012 0.00015 0.02193 D6 -3.13480 -0.00005 -0.00001 -0.00008 -0.00009 -3.13489 D7 2.99538 0.00008 0.00025 -0.00145 -0.00120 2.99418 D8 -0.16120 0.00006 -0.00003 -0.00141 -0.00144 -0.16264 D9 2.88757 0.00026 -0.00113 0.00256 0.00143 2.88901 D10 0.81308 0.00028 -0.00109 0.00068 -0.00040 0.81267 D11 -0.56116 -0.00004 -0.00107 -0.00153 -0.00260 -0.56376 D12 -0.08210 0.00019 -0.00106 0.00385 0.00280 -0.07930 D13 -2.15660 0.00021 -0.00102 0.00198 0.00096 -2.15564 D14 2.75235 -0.00011 -0.00100 -0.00024 -0.00123 2.75112 D15 -0.02364 0.00005 -0.00036 0.00005 -0.00031 -0.02395 D16 3.13256 0.00005 -0.00007 0.00006 -0.00001 3.13255 D17 -2.99691 -0.00003 -0.00011 0.00178 0.00167 -2.99523 D18 0.15930 -0.00003 0.00019 0.00178 0.00197 0.16127 D19 -2.88832 -0.00019 0.00165 -0.00202 -0.00037 -2.88869 D20 -0.81752 -0.00027 0.00129 -0.00029 0.00099 -0.81652 D21 0.56643 -0.00005 0.00065 0.00132 0.00197 0.56840 D22 0.08108 -0.00015 0.00131 -0.00372 -0.00241 0.07867 D23 2.15188 -0.00023 0.00095 -0.00199 -0.00104 2.15084 D24 -2.74735 -0.00001 0.00031 -0.00038 -0.00007 -2.74742 D25 0.02328 -0.00004 0.00035 -0.00006 0.00029 0.02357 D26 -3.12311 -0.00001 0.00031 -0.00011 0.00020 -3.12290 D27 -3.13360 -0.00004 0.00005 -0.00006 -0.00002 -3.13362 D28 0.00319 -0.00001 0.00000 -0.00010 -0.00010 0.00309 D29 0.00058 -0.00001 -0.00002 -0.00001 -0.00003 0.00055 D30 3.13765 0.00002 -0.00004 -0.00007 -0.00010 3.13754 D31 -3.13641 -0.00003 0.00002 0.00003 0.00005 -3.13636 D32 0.00066 0.00000 0.00000 -0.00003 -0.00002 0.00063 D33 -0.02340 0.00004 -0.00030 0.00011 -0.00019 -0.02359 D34 3.13387 0.00005 0.00000 0.00006 0.00006 3.13393 D35 3.12291 0.00001 -0.00028 0.00016 -0.00012 3.12280 D36 -0.00301 0.00002 0.00002 0.00011 0.00013 -0.00287 D37 -0.89399 0.00011 0.00125 -0.00105 0.00020 -0.89380 D38 0.99638 0.00006 0.00152 -0.00067 0.00086 0.99724 D39 -2.68331 0.00021 0.00144 -0.00205 -0.00060 -2.68392 D40 -3.07479 -0.00004 0.00127 -0.00271 -0.00145 -3.07623 D41 -1.18441 -0.00009 0.00154 -0.00233 -0.00079 -1.18520 D42 1.41908 0.00006 0.00146 -0.00371 -0.00225 1.41683 D43 1.29264 -0.00003 0.00108 -0.00148 -0.00040 1.29225 D44 -3.10016 -0.00008 0.00135 -0.00110 0.00026 -3.09990 D45 -0.49667 0.00007 0.00127 -0.00248 -0.00120 -0.49787 D46 0.89505 -0.00046 -0.00180 0.00065 -0.00114 0.89391 D47 -1.01583 -0.00008 -0.00277 0.00390 0.00113 -1.01470 D48 2.67224 -0.00027 -0.00192 0.00221 0.00029 2.67252 D49 3.07484 -0.00018 -0.00176 0.00250 0.00075 3.07559 D50 1.16396 0.00020 -0.00273 0.00575 0.00302 1.16698 D51 -1.43116 0.00001 -0.00188 0.00406 0.00218 -1.42898 D52 -1.28912 -0.00025 -0.00198 0.00097 -0.00102 -1.29013 D53 3.08319 0.00013 -0.00295 0.00421 0.00126 3.08445 D54 0.48807 -0.00006 -0.00210 0.00253 0.00042 0.48848 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-5.524389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475844 -0.782768 0.389439 2 6 0 0.475989 0.683454 0.390092 3 6 0 1.677285 1.365513 -0.085974 4 6 0 2.768723 0.676334 -0.489438 5 6 0 2.769104 -0.775175 -0.488882 6 6 0 1.677825 -1.464594 -0.085496 7 6 0 -0.679877 -1.469556 0.633863 8 6 0 -0.680146 1.370061 0.635952 9 1 0 1.658402 2.455374 -0.087407 10 1 0 3.672457 1.181388 -0.828852 11 1 0 3.673325 -1.279993 -0.827340 12 1 0 1.659572 -2.554447 -0.085824 13 1 0 -0.766028 -2.527967 0.415362 14 1 0 -0.766236 2.428697 0.418077 15 16 0 -1.863608 -0.042741 -0.901386 16 1 0 -1.475353 -1.129288 1.289581 17 1 0 -1.472891 1.030038 1.295268 18 8 0 -1.322420 -0.025317 -2.217030 19 8 0 -3.222749 -0.052179 -0.474175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466222 0.000000 3 C 2.506908 1.461148 0.000000 4 C 2.856343 2.455657 1.352401 0.000000 5 C 2.455718 2.856321 2.436585 1.451509 0.000000 6 C 1.461236 2.506931 2.830107 2.436554 1.352372 7 C 1.366423 2.455790 3.756593 4.214201 3.692992 8 C 2.455962 1.366940 2.465498 3.693570 4.214809 9 H 3.480142 2.183072 1.090025 2.135281 3.439664 10 H 3.944677 3.457046 2.136933 1.089503 2.181688 11 H 3.457119 3.944645 3.395954 2.181673 1.089500 12 H 2.183103 3.480140 3.920001 3.439632 2.135259 13 H 2.142111 3.443323 4.623884 4.855994 4.048099 14 H 3.443412 2.142377 2.712051 4.048492 4.856542 15 S 2.772526 2.769295 3.896922 4.705875 4.708359 16 H 2.176580 2.811201 4.249154 4.943416 4.615598 17 H 2.811468 2.176602 3.456006 4.615362 4.943329 18 O 3.255943 3.245569 3.933705 4.496035 4.504370 19 O 3.867709 3.868950 5.115748 6.035618 6.035333 6 7 8 9 10 6 C 0.000000 7 C 2.465007 0.000000 8 C 3.757098 2.839618 0.000000 9 H 3.920016 4.625241 2.677678 0.000000 10 H 3.395932 5.301872 4.596347 2.495836 0.000000 11 H 2.136921 4.595804 5.302520 4.308176 2.461381 12 H 1.090007 2.677305 4.625690 5.009822 4.308162 13 H 2.711834 1.084158 3.905209 5.564560 5.916716 14 H 4.624363 3.905175 1.084247 2.476912 4.776254 15 S 3.902447 2.407074 2.400000 4.394052 5.670253 16 H 3.456269 1.085602 2.703022 4.956442 6.027182 17 H 4.249318 2.704496 1.085705 3.707879 5.568608 18 O 3.951762 3.259797 3.240232 4.424298 5.322778 19 O 5.114842 3.114948 3.117687 5.501185 7.013654 11 12 13 14 15 11 H 0.000000 12 H 2.495852 0.000000 13 H 4.775940 2.476980 0.000000 14 H 5.917359 5.565086 4.956665 0.000000 15 S 5.673967 4.403023 3.019081 3.008856 0.000000 16 H 5.568927 3.708177 1.795467 3.731169 2.476219 17 H 6.027043 4.956639 3.732732 1.795848 2.475642 18 O 5.335065 4.453181 3.674550 3.643530 1.422712 19 O 7.013422 5.499929 3.599483 3.603514 1.424732 16 17 18 19 16 H 0.000000 17 H 2.159335 0.000000 18 O 3.679465 3.670511 0.000000 19 O 2.706362 2.713692 2.578665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651618 0.742165 -0.647003 2 6 0 0.649309 -0.723966 -0.663147 3 6 0 1.793724 -1.414280 -0.072609 4 6 0 2.838742 -0.732375 0.448861 5 6 0 2.841676 0.719055 0.463701 6 6 0 1.799178 1.415668 -0.043092 7 6 0 -0.471426 1.434684 -1.002390 8 6 0 -0.476363 -1.404747 -1.034533 9 1 0 1.772919 -2.504040 -0.084665 10 1 0 3.701637 -1.243445 0.874578 11 1 0 3.706891 1.217807 0.899200 12 1 0 1.782865 2.505507 -0.033126 13 1 0 -0.577903 2.491016 -0.782790 14 1 0 -0.586354 -2.465334 -0.837942 15 16 0 -1.810106 -0.004607 0.386993 16 1 0 -1.195371 1.103450 -1.740441 17 1 0 -1.196048 -1.055701 -1.768683 18 8 0 -1.407980 -0.037157 1.751304 19 8 0 -3.117731 0.013061 -0.178397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751152 0.7023908 0.6576248 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 337.5218535933 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000796 0.000004 0.000031 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.362176006803E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000023908 -0.000531962 0.000140542 2 6 -0.000160690 0.000687480 0.000174709 3 6 -0.000332381 0.000146288 0.000090752 4 6 0.000190704 -0.000376552 -0.000087073 5 6 0.000196240 0.000376531 -0.000082733 6 6 -0.000293336 -0.000146487 0.000075371 7 6 0.002542518 -0.002938402 0.003038465 8 6 0.002747847 0.002863088 0.003117332 9 1 0.000074863 -0.000000203 0.000005651 10 1 0.000012431 0.000047585 -0.000010775 11 1 0.000011491 -0.000047642 -0.000015835 12 1 0.000073853 -0.000003090 -0.000001337 13 1 -0.000037918 -0.000019447 0.000087709 14 1 -0.000027628 -0.000005702 0.000107869 15 16 -0.005251084 -0.000016677 -0.006677579 16 1 0.000060804 -0.000001176 -0.000013361 17 1 0.000070524 -0.000007170 -0.000018697 18 8 -0.000116629 -0.000089418 0.000193963 19 8 0.000214484 0.000062958 -0.000124974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677579 RMS 0.001472506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004932210 RMS 0.000683729 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -5.92D-06 DEPred=-5.52D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.0363D+00 3.0876D-02 Trust test= 1.07D+00 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00590 0.01320 0.01477 0.01668 0.01795 Eigenvalues --- 0.02058 0.02094 0.02100 0.02102 0.02129 Eigenvalues --- 0.02180 0.02406 0.02529 0.03384 0.04086 Eigenvalues --- 0.04445 0.05060 0.05230 0.05558 0.07711 Eigenvalues --- 0.08544 0.08804 0.15051 0.15999 0.16001 Eigenvalues --- 0.16238 0.17271 0.20697 0.21997 0.22578 Eigenvalues --- 0.24038 0.32128 0.32581 0.32600 0.33377 Eigenvalues --- 0.34871 0.34876 0.34983 0.35143 0.39336 Eigenvalues --- 0.41648 0.44089 0.45691 0.46575 0.51896 Eigenvalues --- 0.59993 0.62539 0.91697 0.968361000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.90849862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57473 -0.41403 -0.37346 0.16419 0.04856 Iteration 1 RMS(Cart)= 0.00142133 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 0.00098 0.00083 0.00059 0.00142 2.77218 R2 2.76134 0.00000 -0.00031 0.00012 -0.00019 2.76114 R3 2.58216 0.00018 0.00002 -0.00054 -0.00052 2.58165 R4 2.76117 -0.00004 -0.00028 0.00006 -0.00023 2.76094 R5 2.58314 -0.00004 0.00023 -0.00103 -0.00081 2.58234 R6 2.55567 0.00027 0.00006 0.00055 0.00061 2.55628 R7 2.05985 0.00000 0.00001 -0.00002 -0.00001 2.05984 R8 2.74295 -0.00018 -0.00047 -0.00005 -0.00052 2.74243 R9 2.05886 0.00004 -0.00001 0.00015 0.00014 2.05900 R10 2.55561 0.00027 0.00006 0.00055 0.00061 2.55622 R11 2.05886 0.00004 -0.00001 0.00015 0.00015 2.05900 R12 2.05981 0.00000 0.00002 -0.00002 0.00000 2.05981 R13 2.04876 0.00000 -0.00005 0.00007 0.00003 2.04879 R14 4.54871 0.00483 0.00000 0.00000 0.00000 4.54871 R15 2.05149 -0.00005 -0.00014 0.00006 -0.00008 2.05141 R16 2.04893 -0.00003 -0.00005 0.00003 -0.00002 2.04891 R17 4.53534 0.00493 0.00000 0.00000 0.00000 4.53534 R18 2.05169 -0.00006 -0.00009 0.00005 -0.00003 2.05165 R19 2.68854 -0.00022 -0.00027 0.00002 -0.00025 2.68829 R20 2.69235 -0.00024 -0.00033 -0.00013 -0.00046 2.69189 A1 2.05632 -0.00011 0.00001 -0.00015 -0.00014 2.05618 A2 2.09743 0.00027 -0.00061 0.00011 -0.00049 2.09693 A3 2.11689 -0.00014 0.00049 -0.00008 0.00040 2.11729 A4 2.05639 -0.00011 -0.00001 -0.00008 -0.00009 2.05630 A5 2.09704 0.00034 -0.00063 0.00009 -0.00054 2.09651 A6 2.11706 -0.00021 0.00051 -0.00012 0.00039 2.11745 A7 2.12097 0.00004 -0.00021 0.00021 0.00000 2.12097 A8 2.04082 0.00005 0.00056 -0.00010 0.00047 2.04129 A9 2.12129 -0.00009 -0.00035 -0.00011 -0.00046 2.12083 A10 2.10563 0.00008 0.00021 -0.00010 0.00012 2.10575 A11 2.12485 -0.00008 -0.00040 0.00006 -0.00035 2.12450 A12 2.05270 0.00000 0.00019 0.00004 0.00023 2.05293 A13 2.10562 0.00007 0.00022 -0.00009 0.00013 2.10575 A14 2.05268 0.00000 0.00019 0.00004 0.00022 2.05290 A15 2.12488 -0.00007 -0.00041 0.00005 -0.00036 2.12452 A16 2.12098 0.00003 -0.00022 0.00022 0.00001 2.12099 A17 2.04077 0.00006 0.00054 -0.00009 0.00045 2.04122 A18 2.12132 -0.00009 -0.00032 -0.00013 -0.00046 2.12087 A19 2.11980 0.00016 0.00063 0.00052 0.00114 2.12095 A20 1.57472 0.00012 0.00003 0.00070 0.00072 1.57544 A21 2.17763 -0.00016 -0.00009 -0.00009 -0.00017 2.17745 A22 1.99441 -0.00022 0.00103 -0.00030 0.00073 1.99515 A23 1.94927 -0.00003 -0.00108 -0.00037 -0.00146 1.94781 A24 1.40920 0.00012 0.00076 -0.00081 -0.00006 1.40914 A25 2.11934 0.00010 0.00073 0.00050 0.00123 2.12057 A26 1.57696 0.00013 0.00004 0.00085 0.00088 1.57784 A27 2.17667 -0.00011 -0.00012 -0.00012 -0.00024 2.17643 A28 1.98985 -0.00018 0.00102 -0.00011 0.00091 1.99076 A29 1.94963 -0.00002 -0.00113 -0.00038 -0.00151 1.94812 A30 1.41474 0.00010 0.00061 -0.00097 -0.00037 1.41437 A31 1.26389 -0.00092 -0.00050 0.00006 -0.00042 1.26347 A32 1.99325 0.00008 -0.00044 -0.00159 -0.00201 1.99125 A33 1.84830 0.00031 0.00034 0.00154 0.00188 1.85019 A34 1.97966 0.00016 0.00089 0.00015 0.00108 1.98074 A35 1.85692 0.00026 -0.00002 0.00045 0.00044 1.85735 A36 2.26562 -0.00020 -0.00035 -0.00034 -0.00072 2.26490 D1 0.00148 0.00000 -0.00002 -0.00026 -0.00028 0.00121 D2 2.97480 0.00008 -0.00081 -0.00094 -0.00176 2.97304 D3 -2.97273 -0.00009 0.00065 0.00060 0.00125 -2.97148 D4 0.00059 -0.00001 -0.00015 -0.00008 -0.00023 0.00035 D5 0.02193 -0.00006 -0.00032 -0.00020 -0.00052 0.02141 D6 -3.13489 -0.00005 -0.00021 -0.00022 -0.00044 -3.13532 D7 2.99418 0.00007 -0.00110 -0.00105 -0.00216 2.99202 D8 -0.16264 0.00008 -0.00100 -0.00107 -0.00207 -0.16471 D9 2.88901 0.00021 0.00221 -0.00036 0.00185 2.89086 D10 0.81267 0.00034 0.00072 -0.00067 0.00005 0.81273 D11 -0.56376 0.00009 -0.00022 -0.00018 -0.00041 -0.56416 D12 -0.07930 0.00011 0.00295 0.00054 0.00349 -0.07581 D13 -2.15564 0.00024 0.00146 0.00023 0.00169 -2.15395 D14 2.75112 -0.00001 0.00052 0.00072 0.00123 2.75235 D15 -0.02395 0.00006 0.00033 0.00055 0.00088 -0.02307 D16 3.13255 0.00006 0.00025 0.00063 0.00088 3.13343 D17 -2.99523 -0.00008 0.00126 0.00122 0.00248 -2.99275 D18 0.16127 -0.00008 0.00117 0.00130 0.00248 0.16375 D19 -2.88869 -0.00020 -0.00207 0.00014 -0.00193 -2.89062 D20 -0.81652 -0.00030 -0.00055 0.00077 0.00023 -0.81629 D21 0.56840 -0.00008 0.00023 0.00019 0.00042 0.56882 D22 0.07867 -0.00011 -0.00295 -0.00057 -0.00352 0.07516 D23 2.15084 -0.00021 -0.00143 0.00007 -0.00136 2.14948 D24 -2.74742 0.00001 -0.00065 -0.00051 -0.00116 -2.74858 D25 0.02357 -0.00005 -0.00032 -0.00038 -0.00070 0.02287 D26 -3.12290 -0.00002 -0.00026 -0.00030 -0.00056 -3.12346 D27 -3.13362 -0.00005 -0.00023 -0.00046 -0.00069 -3.13431 D28 0.00309 -0.00002 -0.00017 -0.00038 -0.00055 0.00255 D29 0.00055 0.00000 -0.00002 -0.00010 -0.00012 0.00043 D30 3.13754 0.00003 0.00002 -0.00001 0.00000 3.13754 D31 -3.13636 -0.00003 -0.00008 -0.00019 -0.00026 -3.13662 D32 0.00063 0.00000 -0.00004 -0.00010 -0.00014 0.00049 D33 -0.02359 0.00006 0.00034 0.00040 0.00074 -0.02285 D34 3.13393 0.00005 0.00023 0.00042 0.00064 3.13457 D35 3.12280 0.00003 0.00030 0.00030 0.00061 3.12340 D36 -0.00287 0.00002 0.00019 0.00032 0.00051 -0.00236 D37 -0.89380 0.00027 -0.00101 0.00093 -0.00007 -0.89387 D38 0.99724 0.00009 -0.00006 0.00141 0.00134 0.99858 D39 -2.68392 0.00028 -0.00080 0.00084 0.00005 -2.68387 D40 -3.07623 0.00009 -0.00208 0.00005 -0.00202 -3.07825 D41 -1.18520 -0.00008 -0.00112 0.00053 -0.00060 -1.18580 D42 1.41683 0.00010 -0.00186 -0.00005 -0.00190 1.41494 D43 1.29225 0.00007 -0.00117 0.00079 -0.00038 1.29186 D44 -3.09990 -0.00010 -0.00022 0.00127 0.00103 -3.09887 D45 -0.49787 0.00008 -0.00096 0.00069 -0.00026 -0.49814 D46 0.89391 -0.00025 0.00093 -0.00084 0.00009 0.89399 D47 -1.01470 0.00001 0.00170 0.00093 0.00265 -1.01205 D48 2.67252 -0.00019 0.00119 0.00072 0.00190 2.67442 D49 3.07559 -0.00012 0.00211 0.00017 0.00227 3.07786 D50 1.16698 0.00014 0.00289 0.00193 0.00483 1.17181 D51 -1.42898 -0.00007 0.00237 0.00172 0.00408 -1.42490 D52 -1.29013 -0.00010 0.00110 -0.00065 0.00045 -1.28968 D53 3.08445 0.00016 0.00188 0.00111 0.00301 3.08746 D54 0.48848 -0.00005 0.00137 0.00090 0.00226 0.49075 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006315 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-1.814293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476101 -0.783059 0.390577 2 6 0 0.476283 0.683916 0.391376 3 6 0 1.677350 1.365822 -0.085120 4 6 0 2.768435 0.676365 -0.490145 5 6 0 2.768708 -0.774866 -0.489980 6 6 0 1.677738 -1.464633 -0.085274 7 6 0 -0.679937 -1.469120 0.634002 8 6 0 -0.680093 1.369680 0.636085 9 1 0 1.659368 2.455694 -0.085859 10 1 0 3.671801 1.181698 -0.830363 11 1 0 3.672443 -1.279915 -0.829641 12 1 0 1.660215 -2.554499 -0.085539 13 1 0 -0.767066 -2.527860 0.417421 14 1 0 -0.767167 2.428679 0.420433 15 16 0 -1.863122 -0.042668 -0.902003 16 1 0 -1.475491 -1.128471 1.289356 17 1 0 -1.473050 1.029093 1.294823 18 8 0 -1.320473 -0.028658 -2.216944 19 8 0 -3.222825 -0.050363 -0.477373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 C 2.507384 1.461029 0.000000 4 C 2.856639 2.455829 1.352724 0.000000 5 C 2.455910 2.856579 2.436703 1.451232 0.000000 6 C 1.461133 2.507379 2.830455 2.436681 1.352694 7 C 1.366148 2.455866 3.756439 4.214034 3.693031 8 C 2.455879 1.366514 2.465296 3.693429 4.214419 9 H 3.480896 2.183264 1.090021 2.135296 3.439546 10 H 3.945055 3.457133 2.137083 1.089578 2.181646 11 H 3.457225 3.944991 3.396268 2.181633 1.089578 12 H 2.183302 3.480872 3.920358 3.439526 2.135280 13 H 2.142549 3.444140 4.624767 4.857005 4.049452 14 H 3.444106 2.142711 2.713099 4.049720 4.857362 15 S 2.773249 2.770122 3.896933 4.705099 4.707413 16 H 2.176195 2.810789 4.248657 4.943173 4.615658 17 H 2.810826 2.176066 3.455813 4.615270 4.942904 18 O 3.255144 3.246449 3.933979 4.494225 4.501181 19 O 3.869397 3.870050 5.115775 6.035187 6.035191 6 7 8 9 10 6 C 0.000000 7 C 2.464957 0.000000 8 C 3.756735 2.838801 0.000000 9 H 3.920370 4.625443 2.678378 0.000000 10 H 3.396249 5.301776 4.596171 2.495444 0.000000 11 H 2.137066 4.595788 5.302196 4.308185 2.461613 12 H 1.090007 2.678077 4.625685 5.010193 4.308179 13 H 2.712973 1.084172 3.904638 5.565670 5.917882 14 H 4.625059 3.904620 1.084235 2.478938 4.777435 15 S 3.902143 2.407074 2.400000 4.394979 5.669178 16 H 3.456221 1.085558 2.701884 4.956289 6.026998 17 H 4.248623 2.703106 1.085687 3.708574 5.568590 18 O 3.949090 3.257777 3.241174 4.426396 5.320749 19 O 5.115605 3.116778 3.117979 5.501764 7.012734 11 12 13 14 15 11 H 0.000000 12 H 2.495460 0.000000 13 H 4.777214 2.478985 0.000000 14 H 5.918318 5.565990 4.956540 0.000000 15 S 5.672610 4.403386 3.019669 3.009570 0.000000 16 H 5.569049 3.708981 1.794555 3.729620 2.476143 17 H 6.026688 4.956296 3.730973 1.794901 2.475252 18 O 5.330991 4.450534 3.673166 3.646973 1.422580 19 O 7.012889 5.501663 3.601305 3.603049 1.424486 16 17 18 19 16 H 0.000000 17 H 2.157572 0.000000 18 O 3.678011 3.670780 0.000000 19 O 2.708657 2.714335 2.577891 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651902 0.741308 -0.649520 2 6 0 0.649687 -0.725601 -0.663284 3 6 0 1.793734 -1.414713 -0.070927 4 6 0 2.838118 -0.731615 0.451090 5 6 0 2.840860 0.719559 0.463802 6 6 0 1.798888 1.415625 -0.045674 7 6 0 -0.471512 1.432447 -1.005368 8 6 0 -0.476249 -1.406220 -1.032588 9 1 0 1.773930 -2.504501 -0.081704 10 1 0 3.700494 -1.242211 0.878617 11 1 0 3.705368 1.219306 0.899759 12 1 0 1.783273 2.505490 -0.037578 13 1 0 -0.578833 2.489501 -0.789619 14 1 0 -0.586999 -2.466811 -0.836506 15 16 0 -1.809959 -0.004130 0.387046 16 1 0 -1.195418 1.099534 -1.742637 17 1 0 -1.196070 -1.057901 -1.766923 18 8 0 -1.406568 -0.030897 1.750972 19 8 0 -3.118302 0.010764 -0.176138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9746380 0.7024480 0.6577536 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 337.5217916832 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000987 -0.000036 -0.000020 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) = 0.361921513348E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.000144637 -0.000051268 -0.000051201 2 6 0.000076688 0.000115488 -0.000043920 3 6 0.000020629 -0.000033763 0.000009336 4 6 -0.000065024 -0.000057372 0.000013819 5 6 -0.000058516 0.000058210 0.000017066 6 6 0.000034211 0.000032177 0.000005722 7 6 0.002369978 -0.003127897 0.003298852 8 6 0.002461072 0.003133349 0.003424768 9 1 0.000033931 -0.000012622 0.000006462 10 1 -0.000015657 0.000023292 0.000002441 11 1 -0.000016798 -0.000023196 -0.000001624 12 1 0.000033804 0.000010514 0.000000808 13 1 0.000031910 0.000008336 -0.000025273 14 1 0.000036130 -0.000015199 -0.000011505 15 16 -0.005088010 -0.000053444 -0.006721136 16 1 0.000014498 0.000051630 0.000008307 17 1 0.000014327 -0.000052388 0.000003148 18 8 -0.000016407 -0.000061140 0.000048641 19 8 -0.000011401 0.000055294 0.000015287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006721136 RMS 0.001481112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004944989 RMS 0.000680277 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -2.54D-06 DEPred=-1.81D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 4.0363D+00 4.0080D-02 Trust test= 1.40D+00 RLast= 1.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00530 0.01285 0.01461 0.01643 0.01823 Eigenvalues --- 0.01881 0.02096 0.02100 0.02101 0.02132 Eigenvalues --- 0.02192 0.02364 0.02605 0.03393 0.04304 Eigenvalues --- 0.04468 0.05056 0.05273 0.05710 0.07674 Eigenvalues --- 0.08474 0.08715 0.14454 0.16000 0.16002 Eigenvalues --- 0.16148 0.17034 0.20606 0.21997 0.22558 Eigenvalues --- 0.24027 0.32094 0.32581 0.32599 0.33416 Eigenvalues --- 0.34849 0.34873 0.34983 0.35139 0.38865 Eigenvalues --- 0.41644 0.43452 0.45688 0.46540 0.54171 Eigenvalues --- 0.59399 0.62862 0.91266 0.970611000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.82333896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03895 0.10671 -0.09986 -0.09959 0.05379 Iteration 1 RMS(Cart)= 0.00088430 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000113 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 2.77218 0.00061 0.00023 0.00016 0.00039 2.77257 R2 2.76114 -0.00002 -0.00005 -0.00015 -0.00020 2.76094 R3 2.58165 0.00039 -0.00013 0.00029 0.00015 2.58180 R4 2.76094 -0.00003 -0.00003 -0.00016 -0.00019 2.76075 R5 2.58234 0.00031 0.00000 0.00024 0.00024 2.58258 R6 2.55628 -0.00009 0.00002 -0.00002 0.00000 2.55628 R7 2.05984 -0.00001 0.00001 -0.00005 -0.00004 2.05980 R8 2.74243 -0.00008 -0.00007 -0.00017 -0.00024 2.74219 R9 2.05900 0.00000 0.00000 0.00002 0.00002 2.05902 R10 2.55622 -0.00009 0.00002 -0.00001 0.00000 2.55622 R11 2.05900 0.00000 0.00000 0.00002 0.00002 2.05902 R12 2.05981 -0.00001 0.00001 -0.00004 -0.00004 2.05978 R13 2.04879 -0.00001 -0.00002 -0.00006 -0.00008 2.04871 R14 4.54871 0.00483 0.00000 0.00000 0.00000 4.54871 R15 2.05141 0.00001 -0.00004 0.00000 -0.00004 2.05137 R16 2.04891 -0.00002 -0.00001 -0.00006 -0.00007 2.04883 R17 4.53534 0.00494 0.00000 0.00000 0.00000 4.53534 R18 2.05165 0.00001 -0.00002 0.00002 0.00000 2.05165 R19 2.68829 -0.00005 -0.00010 0.00000 -0.00011 2.68818 R20 2.69189 0.00002 -0.00015 0.00006 -0.00010 2.69179 A1 2.05618 -0.00010 0.00001 0.00001 0.00002 2.05619 A2 2.09693 0.00031 -0.00020 -0.00023 -0.00042 2.09651 A3 2.11729 -0.00019 0.00016 0.00025 0.00041 2.11770 A4 2.05630 -0.00011 0.00000 0.00002 0.00002 2.05632 A5 2.09651 0.00034 -0.00021 -0.00022 -0.00044 2.09607 A6 2.11745 -0.00022 0.00018 0.00025 0.00042 2.11788 A7 2.12097 0.00005 -0.00006 -0.00006 -0.00012 2.12085 A8 2.04129 0.00001 0.00014 0.00018 0.00032 2.04161 A9 2.12083 -0.00006 -0.00008 -0.00011 -0.00019 2.12063 A10 2.10575 0.00006 0.00006 0.00006 0.00012 2.10586 A11 2.12450 -0.00006 -0.00009 -0.00017 -0.00027 2.12424 A12 2.05293 0.00000 0.00004 0.00011 0.00015 2.05307 A13 2.10575 0.00005 0.00006 0.00006 0.00012 2.10587 A14 2.05290 0.00000 0.00004 0.00011 0.00015 2.05305 A15 2.12452 -0.00006 -0.00010 -0.00017 -0.00027 2.12425 A16 2.12099 0.00004 -0.00006 -0.00006 -0.00012 2.12087 A17 2.04122 0.00001 0.00013 0.00018 0.00032 2.04154 A18 2.12087 -0.00005 -0.00007 -0.00012 -0.00019 2.12068 A19 2.12095 0.00012 0.00019 -0.00008 0.00010 2.12105 A20 1.57544 0.00008 -0.00008 0.00003 -0.00005 1.57539 A21 2.17745 -0.00014 0.00002 -0.00049 -0.00047 2.17698 A22 1.99515 -0.00023 0.00032 -0.00040 -0.00008 1.99506 A23 1.94781 0.00001 -0.00031 0.00053 0.00022 1.94803 A24 1.40914 0.00013 0.00012 0.00041 0.00053 1.40967 A25 2.12057 0.00009 0.00023 -0.00007 0.00016 2.12073 A26 1.57784 0.00007 -0.00010 0.00008 -0.00002 1.57782 A27 2.17643 -0.00011 0.00001 -0.00043 -0.00042 2.17601 A28 1.99076 -0.00020 0.00030 -0.00024 0.00006 1.99082 A29 1.94812 0.00001 -0.00032 0.00044 0.00012 1.94824 A30 1.41437 0.00012 0.00007 0.00026 0.00033 1.41470 A31 1.26347 -0.00092 -0.00021 -0.00016 -0.00037 1.26310 A32 1.99125 0.00007 -0.00075 -0.00018 -0.00093 1.99032 A33 1.85019 0.00029 0.00030 0.00059 0.00088 1.85107 A34 1.98074 0.00013 -0.00014 0.00091 0.00077 1.98150 A35 1.85735 0.00024 0.00022 -0.00057 -0.00035 1.85700 A36 2.26490 -0.00015 0.00033 -0.00044 -0.00011 2.26480 D1 0.00121 0.00000 0.00001 -0.00018 -0.00018 0.00103 D2 2.97304 0.00011 -0.00023 0.00013 -0.00011 2.97294 D3 -2.97148 -0.00011 0.00020 -0.00042 -0.00022 -2.97170 D4 0.00035 -0.00001 -0.00004 -0.00011 -0.00015 0.00020 D5 0.02141 -0.00006 -0.00008 -0.00047 -0.00055 0.02086 D6 -3.13532 -0.00006 -0.00003 -0.00035 -0.00038 -3.13571 D7 2.99202 0.00010 -0.00031 -0.00028 -0.00059 2.99143 D8 -0.16471 0.00011 -0.00026 -0.00016 -0.00042 -0.16513 D9 2.89086 0.00018 0.00074 -0.00025 0.00049 2.89135 D10 0.81273 0.00037 0.00034 0.00025 0.00059 0.81332 D11 -0.56416 0.00012 0.00026 -0.00034 -0.00008 -0.56424 D12 -0.07581 0.00005 0.00095 -0.00047 0.00048 -0.07533 D13 -2.15395 0.00024 0.00056 0.00003 0.00059 -2.15336 D14 2.75235 0.00000 0.00048 -0.00056 -0.00008 2.75227 D15 -0.02307 0.00006 0.00007 0.00071 0.00078 -0.02229 D16 3.13343 0.00006 0.00003 0.00066 0.00069 3.13412 D17 -2.99275 -0.00011 0.00035 0.00045 0.00080 -2.99196 D18 0.16375 -0.00011 0.00031 0.00040 0.00071 0.16445 D19 -2.89062 -0.00017 -0.00067 0.00015 -0.00052 -2.89115 D20 -0.81629 -0.00033 -0.00030 -0.00012 -0.00041 -0.81671 D21 0.56882 -0.00012 -0.00028 0.00031 0.00002 0.56885 D22 0.07516 -0.00005 -0.00094 0.00045 -0.00049 0.07466 D23 2.14948 -0.00021 -0.00056 0.00018 -0.00038 2.14910 D24 -2.74858 0.00000 -0.00055 0.00060 0.00005 -2.74853 D25 0.02287 -0.00006 -0.00007 -0.00060 -0.00067 0.02220 D26 -3.12346 -0.00002 -0.00008 -0.00037 -0.00045 -3.12390 D27 -3.13431 -0.00006 -0.00003 -0.00054 -0.00057 -3.13488 D28 0.00255 -0.00002 -0.00003 -0.00031 -0.00035 0.00220 D29 0.00043 0.00000 0.00000 -0.00008 -0.00008 0.00035 D30 3.13754 0.00003 -0.00001 0.00011 0.00010 3.13764 D31 -3.13662 -0.00003 0.00001 -0.00030 -0.00029 -3.13691 D32 0.00049 0.00000 0.00000 -0.00011 -0.00011 0.00038 D33 -0.02285 0.00006 0.00008 0.00062 0.00069 -0.02216 D34 3.13457 0.00005 0.00002 0.00049 0.00052 3.13508 D35 3.12340 0.00002 0.00009 0.00042 0.00051 3.12391 D36 -0.00236 0.00002 0.00003 0.00029 0.00033 -0.00203 D37 -0.89387 0.00024 -0.00045 -0.00032 -0.00077 -0.89463 D38 0.99858 0.00004 -0.00055 0.00067 0.00012 0.99870 D39 -2.68387 0.00027 -0.00056 0.00048 -0.00008 -2.68395 D40 -3.07825 0.00014 -0.00072 -0.00011 -0.00083 -3.07908 D41 -1.18580 -0.00006 -0.00082 0.00088 0.00006 -1.18574 D42 1.41494 0.00017 -0.00083 0.00069 -0.00014 1.41480 D43 1.29186 0.00007 -0.00042 -0.00087 -0.00130 1.29057 D44 -3.09887 -0.00013 -0.00052 0.00012 -0.00040 -3.09928 D45 -0.49814 0.00010 -0.00053 -0.00007 -0.00061 -0.49874 D46 0.89399 -0.00024 0.00041 0.00029 0.00070 0.89470 D47 -1.01205 0.00003 0.00129 0.00072 0.00200 -1.01005 D48 2.67442 -0.00020 0.00063 0.00103 0.00166 2.67608 D49 3.07786 -0.00017 0.00071 0.00018 0.00089 3.07875 D50 1.17181 0.00010 0.00159 0.00061 0.00219 1.17401 D51 -1.42490 -0.00013 0.00093 0.00092 0.00185 -1.42305 D52 -1.28968 -0.00011 0.00039 0.00078 0.00117 -1.28852 D53 3.08746 0.00017 0.00126 0.00120 0.00247 3.08993 D54 0.49075 -0.00006 0.00060 0.00152 0.00212 0.49287 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003593 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-4.362660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476196 -0.783141 0.390718 2 6 0 0.476369 0.684039 0.391595 3 6 0 1.677368 1.365953 -0.084748 4 6 0 2.768095 0.676384 -0.490548 5 6 0 2.768317 -0.774721 -0.490612 6 6 0 1.677689 -1.464654 -0.085262 7 6 0 -0.680152 -1.468761 0.634362 8 6 0 -0.680412 1.369330 0.636429 9 1 0 1.659929 2.455813 -0.084928 10 1 0 3.671271 1.181886 -0.831046 11 1 0 3.671788 -1.279897 -0.830815 12 1 0 1.660615 -2.554508 -0.085357 13 1 0 -0.767704 -2.527529 0.418294 14 1 0 -0.767952 2.428385 0.421441 15 16 0 -1.862579 -0.042713 -0.902603 16 1 0 -1.475152 -1.127377 1.289974 17 1 0 -1.472968 1.027932 1.295232 18 8 0 -1.318873 -0.030560 -2.217064 19 8 0 -3.222627 -0.049025 -0.479231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467180 0.000000 3 C 2.507486 1.460927 0.000000 4 C 2.856509 2.455655 1.352725 0.000000 5 C 2.455734 2.856448 2.436675 1.451105 0.000000 6 C 1.461028 2.507478 2.830608 2.436654 1.352695 7 C 1.366228 2.455815 3.756411 4.213962 3.693128 8 C 2.455860 1.366642 2.465611 3.693570 4.214370 9 H 3.481132 2.183361 1.089999 2.135165 3.439397 10 H 3.944938 3.456891 2.136935 1.089586 2.181635 11 H 3.456981 3.944874 3.396300 2.181623 1.089587 12 H 2.183400 3.481107 3.920497 3.439383 2.135153 13 H 2.142647 3.444213 4.625001 4.857255 4.049925 14 H 3.444234 2.142888 2.713776 4.050292 4.857667 15 S 2.773226 2.770161 3.896723 4.704257 4.706460 16 H 2.175988 2.810116 4.247934 4.942566 4.615397 17 H 2.810227 2.175946 3.455897 4.615107 4.942398 18 O 3.254102 3.246328 3.933762 4.492653 4.498837 19 O 3.870017 3.870180 5.115441 6.034492 6.034747 6 7 8 9 10 6 C 0.000000 7 C 2.465216 0.000000 8 C 3.756720 2.838092 0.000000 9 H 3.920507 4.625542 2.679178 0.000000 10 H 3.396283 5.301720 4.596278 2.495011 0.000000 11 H 2.136917 4.595845 5.302156 4.308069 2.461783 12 H 1.089987 2.678811 4.625784 5.010320 4.308066 13 H 2.713525 1.084131 3.903935 5.565997 5.918201 14 H 4.625329 3.903946 1.084196 2.480276 4.777990 15 S 3.901725 2.407074 2.400000 4.395370 5.668179 16 H 3.456218 1.085539 2.700422 4.955637 6.026367 17 H 4.247987 2.701626 1.085688 3.709276 5.568479 18 O 3.947226 3.256842 3.241874 4.427337 5.319079 19 O 5.115889 3.117679 3.117576 5.501730 7.011758 11 12 13 14 15 11 H 0.000000 12 H 2.495027 0.000000 13 H 4.777651 2.480146 0.000000 14 H 5.918682 5.566327 4.955915 0.000000 15 S 5.671419 4.403396 3.019575 3.009589 0.000000 16 H 5.568842 3.709619 1.794640 3.727992 2.476689 17 H 6.026166 4.955728 3.729306 1.794945 2.475592 18 O 5.328154 4.448802 3.672024 3.648511 1.422524 19 O 7.012248 5.502602 3.602108 3.601971 1.424435 16 17 18 19 16 H 0.000000 17 H 2.155317 0.000000 18 O 3.677873 3.671563 0.000000 19 O 2.710461 2.714749 2.577729 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651942 0.740695 -0.650583 2 6 0 0.649694 -0.726431 -0.662960 3 6 0 1.793619 -1.414983 -0.069967 4 6 0 2.837533 -0.731279 0.452199 5 6 0 2.840230 0.719779 0.463683 6 6 0 1.798729 1.415529 -0.047190 7 6 0 -0.471711 1.431064 -1.007479 8 6 0 -0.476612 -1.406919 -1.031852 9 1 0 1.774390 -2.504764 -0.080157 10 1 0 3.699639 -1.241637 0.880574 11 1 0 3.704390 1.220067 0.899733 12 1 0 1.783602 2.505389 -0.040308 13 1 0 -0.579396 2.488368 -0.793351 14 1 0 -0.587798 -2.467361 -0.835430 15 16 0 -1.809664 -0.003696 0.387280 16 1 0 -1.194979 1.096697 -1.744688 17 1 0 -1.195950 -1.058508 -1.766619 18 8 0 -1.405297 -0.027252 1.750918 19 8 0 -3.118431 0.009271 -0.174835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743582 0.7025577 0.6579277 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 337.5289149040 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 -0.000048 0.000003 Ang= 0.07 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) = 0.361871730013E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000052699 0.000063182 -0.000020162 2 6 -0.000056613 0.000034080 -0.000004052 3 6 -0.000001356 -0.000026962 -0.000001339 4 6 -0.000023656 0.000009260 0.000007099 5 6 -0.000017934 -0.000009473 0.000008120 6 6 0.000020217 0.000025699 -0.000009666 7 6 0.002464217 -0.003100228 0.003296235 8 6 0.002611177 0.003082050 0.003410232 9 1 0.000003818 -0.000002693 0.000008957 10 1 -0.000000720 0.000009698 0.000000152 11 1 -0.000001379 -0.000009426 -0.000002304 12 1 0.000004889 0.000000938 0.000005165 13 1 0.000028769 0.000004805 -0.000040286 14 1 0.000039140 -0.000015768 -0.000029684 15 16 -0.005058795 -0.000064026 -0.006640638 16 1 -0.000017461 0.000039389 -0.000003817 17 1 -0.000007622 -0.000039543 -0.000010418 18 8 0.000012532 -0.000047995 -0.000011088 19 8 -0.000051923 0.000047012 0.000037495 ------------------------------------------------------------------- Cartesian Forces: Max 0.006640638 RMS 0.001476257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004920086 RMS 0.000675868 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -4.98D-07 DEPred=-4.36D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.67D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00593 0.01057 0.01413 0.01568 0.01750 Eigenvalues --- 0.01914 0.02099 0.02101 0.02101 0.02132 Eigenvalues --- 0.02214 0.02329 0.02589 0.03538 0.04388 Eigenvalues --- 0.04540 0.05048 0.05241 0.05628 0.07233 Eigenvalues --- 0.07892 0.08613 0.14540 0.15999 0.16001 Eigenvalues --- 0.16211 0.16757 0.20521 0.21997 0.22557 Eigenvalues --- 0.24023 0.32283 0.32580 0.32600 0.33383 Eigenvalues --- 0.34848 0.34873 0.34983 0.35144 0.39423 Eigenvalues --- 0.41640 0.45307 0.45779 0.46561 0.54420 Eigenvalues --- 0.59281 0.62784 0.92881 0.968611000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.68747439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34833 -0.25646 -0.16512 0.06222 0.01104 Iteration 1 RMS(Cart)= 0.00059665 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 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 2.77257 0.00051 0.00022 0.00004 0.00026 2.77283 R2 2.76094 0.00001 -0.00006 -0.00001 -0.00008 2.76087 R3 2.58180 0.00032 0.00009 0.00003 0.00012 2.58192 R4 2.76075 -0.00002 -0.00009 -0.00002 -0.00011 2.76065 R5 2.58258 0.00019 -0.00010 -0.00002 -0.00013 2.58245 R6 2.55628 -0.00004 0.00006 -0.00007 -0.00001 2.55627 R7 2.05980 0.00000 -0.00001 -0.00002 -0.00003 2.05977 R8 2.74219 -0.00001 -0.00011 -0.00006 -0.00017 2.74202 R9 2.05902 0.00000 0.00002 0.00001 0.00003 2.05905 R10 2.55622 -0.00004 0.00006 -0.00007 0.00000 2.55622 R11 2.05902 0.00000 0.00002 0.00001 0.00003 2.05905 R12 2.05978 0.00000 -0.00001 -0.00002 -0.00003 2.05975 R13 2.04871 0.00000 -0.00002 0.00000 -0.00002 2.04869 R14 4.54871 0.00479 0.00000 0.00000 0.00000 4.54871 R15 2.05137 0.00002 0.00000 0.00003 0.00003 2.05140 R16 2.04883 -0.00001 -0.00004 0.00000 -0.00004 2.04880 R17 4.53534 0.00492 0.00000 0.00000 0.00000 4.53534 R18 2.05165 0.00001 0.00000 0.00003 0.00003 2.05168 R19 2.68818 0.00001 -0.00006 -0.00002 -0.00008 2.68810 R20 2.69179 0.00006 -0.00003 0.00000 -0.00003 2.69176 A1 2.05619 -0.00009 -0.00001 -0.00006 -0.00007 2.05612 A2 2.09651 0.00033 -0.00017 0.00007 -0.00010 2.09641 A3 2.11770 -0.00022 0.00017 -0.00006 0.00011 2.11781 A4 2.05632 -0.00009 0.00002 -0.00005 -0.00003 2.05629 A5 2.09607 0.00037 -0.00017 0.00007 -0.00010 2.09597 A6 2.11788 -0.00026 0.00015 -0.00007 0.00009 2.11797 A7 2.12085 0.00007 -0.00005 0.00008 0.00003 2.12088 A8 2.04161 -0.00003 0.00017 -0.00007 0.00010 2.04171 A9 2.12063 -0.00003 -0.00012 -0.00002 -0.00014 2.12050 A10 2.10586 0.00003 0.00005 -0.00003 0.00002 2.10589 A11 2.12424 -0.00002 -0.00015 0.00001 -0.00014 2.12410 A12 2.05307 -0.00001 0.00010 0.00002 0.00012 2.05319 A13 2.10587 0.00003 0.00005 -0.00003 0.00002 2.10590 A14 2.05305 0.00000 0.00010 0.00002 0.00012 2.05317 A15 2.12425 -0.00002 -0.00015 0.00001 -0.00014 2.12411 A16 2.12087 0.00006 -0.00005 0.00008 0.00004 2.12090 A17 2.04154 -0.00003 0.00018 -0.00006 0.00011 2.04165 A18 2.12068 -0.00003 -0.00013 -0.00002 -0.00015 2.12053 A19 2.12105 0.00013 0.00003 -0.00007 -0.00004 2.12101 A20 1.57539 0.00006 -0.00002 0.00024 0.00022 1.57561 A21 2.17698 -0.00014 -0.00014 -0.00013 -0.00027 2.17671 A22 1.99506 -0.00024 0.00009 -0.00032 -0.00023 1.99483 A23 1.94803 0.00000 0.00008 0.00024 0.00032 1.94835 A24 1.40967 0.00014 0.00000 -0.00012 -0.00012 1.40955 A25 2.12073 0.00009 0.00003 -0.00007 -0.00004 2.12069 A26 1.57782 0.00006 0.00004 0.00029 0.00032 1.57815 A27 2.17601 -0.00011 -0.00014 -0.00008 -0.00022 2.17578 A28 1.99082 -0.00020 0.00016 -0.00019 -0.00003 1.99079 A29 1.94824 0.00001 0.00006 0.00018 0.00024 1.94848 A30 1.41470 0.00012 -0.00005 -0.00026 -0.00031 1.41439 A31 1.26310 -0.00093 -0.00014 0.00009 -0.00005 1.26305 A32 1.99032 0.00006 -0.00026 -0.00082 -0.00108 1.98924 A33 1.85107 0.00030 0.00029 0.00049 0.00078 1.85185 A34 1.98150 0.00011 0.00039 0.00042 0.00081 1.98232 A35 1.85700 0.00026 -0.00022 -0.00064 -0.00086 1.85615 A36 2.26480 -0.00015 -0.00009 0.00032 0.00023 2.26503 D1 0.00103 0.00000 -0.00009 -0.00013 -0.00021 0.00082 D2 2.97294 0.00010 -0.00003 -0.00045 -0.00048 2.97246 D3 -2.97170 -0.00010 -0.00010 0.00022 0.00012 -2.97159 D4 0.00020 0.00000 -0.00004 -0.00011 -0.00015 0.00005 D5 0.02086 -0.00005 -0.00028 0.00009 -0.00019 0.02067 D6 -3.13571 -0.00005 -0.00020 -0.00007 -0.00027 -3.13598 D7 2.99143 0.00011 -0.00030 -0.00024 -0.00054 2.99089 D8 -0.16513 0.00011 -0.00022 -0.00040 -0.00063 -0.16576 D9 2.89135 0.00017 0.00031 -0.00049 -0.00018 2.89117 D10 0.81332 0.00037 0.00020 -0.00024 -0.00004 0.81328 D11 -0.56424 0.00014 0.00019 -0.00029 -0.00009 -0.56433 D12 -0.07533 0.00004 0.00031 -0.00013 0.00018 -0.07515 D13 -2.15336 0.00024 0.00021 0.00011 0.00032 -2.15304 D14 2.75227 0.00001 0.00020 0.00007 0.00027 2.75253 D15 -0.02229 0.00005 0.00039 0.00007 0.00047 -0.02182 D16 3.13412 0.00005 0.00034 0.00028 0.00062 3.13474 D17 -2.99196 -0.00012 0.00037 0.00039 0.00076 -2.99120 D18 0.16445 -0.00011 0.00032 0.00059 0.00091 0.16536 D19 -2.89115 -0.00016 -0.00039 0.00043 0.00005 -2.89110 D20 -0.81671 -0.00033 -0.00015 0.00038 0.00022 -0.81648 D21 0.56885 -0.00013 -0.00017 0.00027 0.00010 0.56895 D22 0.07466 -0.00004 -0.00034 0.00010 -0.00024 0.07442 D23 2.14910 -0.00021 -0.00011 0.00004 -0.00006 2.14904 D24 -2.74853 -0.00001 -0.00013 -0.00006 -0.00019 -2.74872 D25 0.02220 -0.00005 -0.00034 0.00002 -0.00032 0.02188 D26 -3.12390 -0.00001 -0.00024 0.00005 -0.00018 -3.12409 D27 -3.13488 -0.00006 -0.00029 -0.00019 -0.00048 -3.13536 D28 0.00220 -0.00002 -0.00018 -0.00016 -0.00034 0.00186 D29 0.00035 0.00000 -0.00004 -0.00006 -0.00009 0.00025 D30 3.13764 0.00003 0.00005 -0.00004 0.00001 3.13765 D31 -3.13691 -0.00003 -0.00014 -0.00009 -0.00023 -3.13714 D32 0.00038 0.00000 -0.00005 -0.00007 -0.00013 0.00026 D33 -0.02216 0.00005 0.00035 0.00000 0.00035 -0.02181 D34 3.13508 0.00005 0.00026 0.00017 0.00043 3.13552 D35 3.12391 0.00002 0.00026 -0.00002 0.00024 3.12415 D36 -0.00203 0.00002 0.00017 0.00015 0.00033 -0.00171 D37 -0.89463 0.00027 -0.00025 0.00036 0.00011 -0.89452 D38 0.99870 0.00004 0.00019 0.00102 0.00120 0.99991 D39 -2.68395 0.00028 0.00009 0.00115 0.00125 -2.68270 D40 -3.07908 0.00016 -0.00030 0.00041 0.00011 -3.07897 D41 -1.18574 -0.00007 0.00013 0.00107 0.00120 -1.18454 D42 1.41480 0.00017 0.00004 0.00120 0.00124 1.41604 D43 1.29057 0.00010 -0.00039 0.00020 -0.00019 1.29038 D44 -3.09928 -0.00013 0.00005 0.00085 0.00090 -3.09838 D45 -0.49874 0.00011 -0.00005 0.00099 0.00094 -0.49780 D46 0.89470 -0.00026 0.00028 -0.00038 -0.00010 0.89459 D47 -1.01005 0.00002 0.00069 0.00057 0.00126 -1.00879 D48 2.67608 -0.00022 0.00062 0.00033 0.00095 2.67703 D49 3.07875 -0.00018 0.00039 -0.00036 0.00002 3.07877 D50 1.17401 0.00009 0.00079 0.00059 0.00138 1.17539 D51 -1.42305 -0.00014 0.00072 0.00035 0.00107 -1.42197 D52 -1.28852 -0.00012 0.00043 -0.00027 0.00015 -1.28836 D53 3.08993 0.00015 0.00083 0.00068 0.00151 3.09144 D54 0.49287 -0.00008 0.00076 0.00044 0.00120 0.49408 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004203 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.297417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476292 -0.783204 0.390914 2 6 0 0.476433 0.684114 0.391851 3 6 0 1.677432 1.366007 -0.084349 4 6 0 2.768010 0.676468 -0.490587 5 6 0 2.768213 -0.774548 -0.490903 6 6 0 1.677751 -1.464564 -0.085249 7 6 0 -0.680208 -1.468777 0.634320 8 6 0 -0.680458 1.369220 0.636309 9 1 0 1.660327 2.455854 -0.083979 10 1 0 3.671094 1.182140 -0.831130 11 1 0 3.671536 -1.279801 -0.831438 12 1 0 1.660978 -2.554408 -0.085213 13 1 0 -0.767808 -2.527490 0.418046 14 1 0 -0.768018 2.428251 0.421306 15 16 0 -1.862689 -0.042813 -0.902682 16 1 0 -1.475138 -1.127140 1.289909 17 1 0 -1.473052 1.027525 1.294940 18 8 0 -1.318785 -0.032784 -2.217036 19 8 0 -3.222691 -0.047215 -0.479198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467319 0.000000 3 C 2.507533 1.460870 0.000000 4 C 2.856511 2.455623 1.352722 0.000000 5 C 2.455722 2.856432 2.436609 1.451016 0.000000 6 C 1.460988 2.507511 2.830571 2.436592 1.352695 7 C 1.366291 2.455922 3.756455 4.213989 3.693195 8 C 2.455854 1.366574 2.465563 3.693472 4.214223 9 H 3.481230 2.183365 1.089981 2.135066 3.439258 10 H 3.944962 3.456816 2.136862 1.089603 2.181645 11 H 3.456925 3.944880 3.396305 2.181633 1.089604 12 H 2.183424 3.481202 3.920449 3.439245 2.135053 13 H 2.142674 3.444303 4.625031 4.857259 4.049992 14 H 3.444223 2.142787 2.713719 4.050159 4.857466 15 S 2.773518 2.770511 3.897037 4.704313 4.706405 16 H 2.175905 2.809942 4.247712 4.942416 4.615369 17 H 2.809973 2.175774 3.455800 4.614971 4.942168 18 O 3.253742 3.247005 3.934753 4.492834 4.498144 19 O 3.870562 3.870024 5.115106 6.034265 6.034905 6 7 8 9 10 6 C 0.000000 7 C 2.465313 0.000000 8 C 3.756611 2.837998 0.000000 9 H 3.920457 4.625666 2.679340 0.000000 10 H 3.396292 5.301767 4.596127 2.494748 0.000000 11 H 2.136847 4.595850 5.302022 4.307989 2.461940 12 H 1.089973 2.679081 4.625773 5.010262 4.307986 13 H 2.713646 1.084122 3.903795 5.566110 5.918247 14 H 4.625191 3.903833 1.084177 2.480511 4.777772 15 S 3.901831 2.407074 2.400000 4.396050 5.668191 16 H 3.456244 1.085553 2.700096 4.955457 6.026216 17 H 4.247704 2.701211 1.085705 3.709394 5.568332 18 O 3.946357 3.255778 3.242631 4.429262 5.319368 19 O 5.116484 3.118490 3.116664 5.501402 7.011380 11 12 13 14 15 11 H 0.000000 12 H 2.494758 0.000000 13 H 4.777626 2.480523 0.000000 14 H 5.918500 5.566280 4.955741 0.000000 15 S 5.671231 4.403702 3.019388 3.009552 0.000000 16 H 5.568812 3.709889 1.794837 3.727639 2.476573 17 H 6.025945 4.955523 3.728866 1.795088 2.475274 18 O 5.327123 4.447724 3.670257 3.649779 1.422484 19 O 7.012396 5.503769 3.603229 3.600591 1.424417 16 17 18 19 16 H 0.000000 17 H 2.154672 0.000000 18 O 3.677053 3.671788 0.000000 19 O 2.711074 2.713645 2.577818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652105 0.739975 -0.651576 2 6 0 0.649780 -0.727303 -0.662377 3 6 0 1.793690 -1.415208 -0.068747 4 6 0 2.837432 -0.730989 0.453082 5 6 0 2.840134 0.719989 0.463189 6 6 0 1.798857 1.415289 -0.048753 7 6 0 -0.471698 1.429934 -1.009033 8 6 0 -0.476695 -1.407981 -1.030152 9 1 0 1.774814 -2.504984 -0.078230 10 1 0 3.699420 -1.241067 0.882068 11 1 0 3.704126 1.220810 0.899002 12 1 0 1.784082 2.505147 -0.043190 13 1 0 -0.579417 2.487425 -0.795889 14 1 0 -0.587941 -2.468174 -0.832531 15 16 0 -1.809769 -0.003133 0.387352 16 1 0 -1.194905 1.094514 -1.745844 17 1 0 -1.196071 -1.060071 -1.765143 18 8 0 -1.405202 -0.023054 1.750946 19 8 0 -3.118477 0.007340 -0.174906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743555 0.7025373 0.6579246 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 337.5292024737 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 0.000002 0.000005 Ang= 0.07 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) = 0.361838613998E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.000023037 0.000114902 -0.000028916 2 6 -0.000034729 -0.000103141 -0.000030612 3 6 0.000019251 -0.000011594 0.000003829 4 6 -0.000000736 0.000060448 0.000000743 5 6 0.000000201 -0.000061111 0.000001361 6 6 0.000020649 0.000012451 0.000003159 7 6 0.002526656 -0.003048185 0.003295565 8 6 0.002579253 0.003105651 0.003442270 9 1 -0.000012031 0.000009618 0.000003123 10 1 0.000002127 -0.000001466 -0.000000150 11 1 0.000001510 0.000001542 -0.000000911 12 1 -0.000012084 -0.000009806 0.000001684 13 1 0.000023518 0.000009060 -0.000031891 14 1 0.000024142 -0.000007268 -0.000026555 15 16 -0.005033973 -0.000071706 -0.006617670 16 1 -0.000015890 0.000016019 -0.000002946 17 1 -0.000016438 -0.000015267 -0.000006680 18 8 0.000011571 -0.000034960 -0.000036686 19 8 -0.000059961 0.000034815 0.000031285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617670 RMS 0.001474172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921465 RMS 0.000675549 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -3.31D-07 DEPred=-2.30D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 5.08D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00537 0.00805 0.01387 0.01548 0.01744 Eigenvalues --- 0.02002 0.02100 0.02101 0.02103 0.02133 Eigenvalues --- 0.02241 0.02284 0.02667 0.03468 0.04100 Eigenvalues --- 0.04372 0.04542 0.05061 0.05717 0.06787 Eigenvalues --- 0.07888 0.08606 0.15415 0.15999 0.16001 Eigenvalues --- 0.16418 0.17169 0.20482 0.21997 0.22613 Eigenvalues --- 0.24022 0.32234 0.32581 0.32602 0.33351 Eigenvalues --- 0.34873 0.34889 0.34983 0.35194 0.39773 Eigenvalues --- 0.41642 0.45631 0.46545 0.50503 0.53930 Eigenvalues --- 0.60769 0.63559 0.93223 0.966931000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.66218570D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92860 -0.88196 -0.16466 0.10779 0.01023 Iteration 1 RMS(Cart)= 0.00074225 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000019 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 2.77283 0.00045 0.00009 -0.00012 -0.00003 2.77280 R2 2.76087 0.00002 -0.00005 0.00002 -0.00003 2.76083 R3 2.58192 0.00026 0.00020 -0.00013 0.00006 2.58198 R4 2.76065 0.00002 -0.00008 0.00004 -0.00004 2.76061 R5 2.58245 0.00026 -0.00003 0.00002 -0.00002 2.58243 R6 2.55627 -0.00001 -0.00008 0.00013 0.00005 2.55633 R7 2.05977 0.00001 -0.00003 0.00004 0.00001 2.05978 R8 2.74202 0.00003 -0.00010 0.00010 0.00000 2.74203 R9 2.05905 0.00000 0.00001 0.00001 0.00003 2.05908 R10 2.55622 -0.00001 -0.00007 0.00013 0.00005 2.55628 R11 2.05905 0.00000 0.00001 0.00001 0.00003 2.05908 R12 2.05975 0.00001 -0.00003 0.00004 0.00002 2.05977 R13 2.04869 0.00000 -0.00002 -0.00002 -0.00005 2.04865 R14 4.54871 0.00479 0.00000 0.00000 0.00000 4.54871 R15 2.05140 0.00001 0.00004 0.00000 0.00003 2.05143 R16 2.04880 0.00000 -0.00004 -0.00001 -0.00004 2.04875 R17 4.53534 0.00492 0.00000 0.00000 0.00000 4.53534 R18 2.05168 0.00001 0.00003 0.00001 0.00004 2.05173 R19 2.68810 0.00004 -0.00004 0.00003 -0.00002 2.68809 R20 2.69176 0.00007 0.00002 0.00005 0.00007 2.69183 A1 2.05612 -0.00007 -0.00005 0.00004 0.00000 2.05612 A2 2.09641 0.00035 -0.00005 -0.00001 -0.00006 2.09635 A3 2.11781 -0.00026 0.00008 -0.00001 0.00007 2.11788 A4 2.05629 -0.00008 -0.00001 0.00003 0.00001 2.05630 A5 2.09597 0.00037 -0.00005 -0.00001 -0.00006 2.09591 A6 2.11797 -0.00027 0.00005 0.00001 0.00007 2.11803 A7 2.12088 0.00006 0.00002 0.00000 0.00002 2.12090 A8 2.04171 -0.00004 0.00005 -0.00005 0.00000 2.04172 A9 2.12050 -0.00002 -0.00008 0.00005 -0.00003 2.12047 A10 2.10589 0.00002 0.00001 -0.00003 -0.00002 2.10587 A11 2.12410 -0.00001 -0.00010 0.00004 -0.00006 2.12403 A12 2.05319 -0.00001 0.00009 0.00000 0.00009 2.05328 A13 2.10590 0.00002 0.00001 -0.00004 -0.00002 2.10587 A14 2.05317 -0.00001 0.00009 0.00000 0.00009 2.05326 A15 2.12411 -0.00001 -0.00010 0.00004 -0.00006 2.12404 A16 2.12090 0.00006 0.00003 0.00000 0.00003 2.12093 A17 2.04165 -0.00004 0.00006 -0.00005 0.00001 2.04166 A18 2.12053 -0.00002 -0.00009 0.00005 -0.00004 2.12049 A19 2.12101 0.00013 -0.00017 -0.00008 -0.00026 2.12076 A20 1.57561 0.00006 0.00010 -0.00004 0.00007 1.57568 A21 2.17671 -0.00012 -0.00025 -0.00003 -0.00028 2.17643 A22 1.99483 -0.00023 -0.00031 -0.00013 -0.00044 1.99439 A23 1.94835 -0.00001 0.00049 0.00014 0.00063 1.94898 A24 1.40955 0.00015 -0.00009 0.00008 -0.00001 1.40955 A25 2.12069 0.00011 -0.00019 -0.00006 -0.00024 2.12045 A26 1.57815 0.00003 0.00019 -0.00004 0.00015 1.57829 A27 2.17578 -0.00011 -0.00020 0.00003 -0.00017 2.17561 A28 1.99079 -0.00020 -0.00014 -0.00005 -0.00019 1.99060 A29 1.94848 -0.00001 0.00042 0.00008 0.00050 1.94898 A30 1.41439 0.00014 -0.00023 -0.00003 -0.00027 1.41412 A31 1.26305 -0.00093 -0.00001 -0.00006 -0.00007 1.26298 A32 1.98924 0.00007 -0.00079 -0.00030 -0.00108 1.98815 A33 1.85185 0.00030 0.00053 0.00050 0.00102 1.85287 A34 1.98232 0.00011 0.00066 0.00063 0.00129 1.98361 A35 1.85615 0.00026 -0.00087 -0.00043 -0.00131 1.85484 A36 2.26503 -0.00016 0.00030 -0.00024 0.00007 2.26510 D1 0.00082 0.00000 -0.00017 -0.00008 -0.00025 0.00057 D2 2.97246 0.00011 -0.00022 0.00011 -0.00012 2.97235 D3 -2.97159 -0.00010 -0.00006 -0.00026 -0.00032 -2.97191 D4 0.00005 0.00000 -0.00011 -0.00007 -0.00019 -0.00013 D5 0.02067 -0.00005 -0.00014 -0.00008 -0.00022 0.02045 D6 -3.13598 -0.00005 -0.00022 0.00002 -0.00020 -3.13618 D7 2.99089 0.00012 -0.00026 0.00010 -0.00016 2.99073 D8 -0.16576 0.00012 -0.00034 0.00020 -0.00014 -0.16590 D9 2.89117 0.00017 -0.00038 -0.00009 -0.00047 2.89069 D10 0.81328 0.00038 -0.00001 0.00012 0.00011 0.81339 D11 -0.56433 0.00014 -0.00001 0.00005 0.00003 -0.56430 D12 -0.07515 0.00004 -0.00025 -0.00028 -0.00054 -0.07569 D13 -2.15304 0.00025 0.00011 -0.00007 0.00004 -2.15300 D14 2.75253 0.00001 0.00011 -0.00015 -0.00003 2.75250 D15 -0.02182 0.00005 0.00037 0.00019 0.00056 -0.02126 D16 3.13474 0.00005 0.00050 0.00010 0.00061 3.13535 D17 -2.99120 -0.00012 0.00043 0.00000 0.00043 -2.99077 D18 0.16536 -0.00012 0.00056 -0.00008 0.00048 0.16585 D19 -2.89110 -0.00016 0.00025 0.00008 0.00033 -2.89077 D20 -0.81648 -0.00035 0.00015 -0.00003 0.00012 -0.81636 D21 0.56895 -0.00014 0.00002 -0.00011 -0.00008 0.56887 D22 0.07442 -0.00003 0.00019 0.00028 0.00047 0.07489 D23 2.14904 -0.00022 0.00009 0.00016 0.00026 2.14929 D24 -2.74872 -0.00001 -0.00003 0.00009 0.00005 -2.74866 D25 0.02188 -0.00005 -0.00025 -0.00013 -0.00038 0.02149 D26 -3.12409 -0.00001 -0.00013 -0.00009 -0.00022 -3.12431 D27 -3.13536 -0.00005 -0.00039 -0.00005 -0.00044 -3.13580 D28 0.00186 -0.00002 -0.00027 -0.00001 -0.00027 0.00159 D29 0.00025 0.00000 -0.00008 -0.00004 -0.00011 0.00014 D30 3.13765 0.00003 0.00001 0.00000 0.00001 3.13766 D31 -3.13714 -0.00003 -0.00020 -0.00008 -0.00027 -3.13741 D32 0.00026 0.00000 -0.00011 -0.00004 -0.00014 0.00011 D33 -0.02181 0.00005 0.00027 0.00014 0.00042 -0.02139 D34 3.13552 0.00005 0.00035 0.00004 0.00039 3.13591 D35 3.12415 0.00002 0.00018 0.00011 0.00028 3.12443 D36 -0.00171 0.00001 0.00026 0.00000 0.00026 -0.00145 D37 -0.89452 0.00026 0.00008 -0.00010 -0.00002 -0.89454 D38 0.99991 0.00003 0.00096 0.00063 0.00159 1.00149 D39 -2.68270 0.00026 0.00116 0.00051 0.00167 -2.68103 D40 -3.07897 0.00016 0.00032 0.00006 0.00038 -3.07859 D41 -1.18454 -0.00007 0.00119 0.00079 0.00199 -1.18256 D42 1.41604 0.00016 0.00139 0.00067 0.00207 1.41810 D43 1.29038 0.00010 -0.00019 -0.00013 -0.00032 1.29006 D44 -3.09838 -0.00012 0.00069 0.00060 0.00129 -3.09709 D45 -0.49780 0.00011 0.00089 0.00048 0.00137 -0.49643 D46 0.89459 -0.00026 -0.00006 0.00004 -0.00002 0.89458 D47 -1.00879 0.00001 0.00094 0.00051 0.00145 -1.00734 D48 2.67703 -0.00022 0.00073 0.00067 0.00141 2.67844 D49 3.07877 -0.00018 -0.00021 -0.00006 -0.00028 3.07850 D50 1.17539 0.00009 0.00079 0.00040 0.00119 1.17658 D51 -1.42197 -0.00014 0.00058 0.00057 0.00115 -1.42083 D52 -1.28836 -0.00013 0.00015 0.00000 0.00016 -1.28820 D53 3.09144 0.00014 0.00115 0.00047 0.00163 3.09307 D54 0.49408 -0.00009 0.00095 0.00064 0.00158 0.49566 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005271 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-1.947193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476334 -0.783206 0.390876 2 6 0 0.476414 0.684096 0.391898 3 6 0 1.677492 1.366070 -0.083926 4 6 0 2.768023 0.676614 -0.490524 5 6 0 2.768206 -0.774405 -0.491146 6 6 0 1.677817 -1.464478 -0.085299 7 6 0 -0.680195 -1.468786 0.634318 8 6 0 -0.680569 1.369068 0.636245 9 1 0 1.660553 2.455925 -0.082944 10 1 0 3.671077 1.182434 -0.830974 11 1 0 3.671434 -1.279688 -0.831930 12 1 0 1.661172 -2.554332 -0.085149 13 1 0 -0.767701 -2.527372 0.417510 14 1 0 -0.768049 2.428020 0.420936 15 16 0 -1.862813 -0.042978 -0.902724 16 1 0 -1.474951 -1.126897 1.290012 17 1 0 -1.473168 1.027054 1.294740 18 8 0 -1.319101 -0.035574 -2.217167 19 8 0 -3.222759 -0.044733 -0.478922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467302 0.000000 3 C 2.507509 1.460851 0.000000 4 C 2.856533 2.455646 1.352749 0.000000 5 C 2.455751 2.856449 2.436619 1.451018 0.000000 6 C 1.460971 2.507480 2.830548 2.436602 1.352723 7 C 1.366325 2.455893 3.756457 4.214050 3.693278 8 C 2.455792 1.366566 2.465584 3.693493 4.214206 9 H 3.481213 2.183355 1.089988 2.135079 3.439266 10 H 3.945001 3.456823 2.136863 1.089617 2.181714 11 H 3.456937 3.944915 3.396373 2.181702 1.089618 12 H 2.183421 3.481183 3.920435 3.439252 2.135064 13 H 2.142533 3.444126 4.624856 4.857098 4.049838 14 H 3.444033 2.142616 2.713539 4.049937 4.857213 15 S 2.773616 2.770679 3.897384 4.704504 4.706454 16 H 2.175795 2.809649 4.247409 4.942246 4.615318 17 H 2.809728 2.175687 3.455765 4.614941 4.942054 18 O 3.253372 3.247925 3.936355 4.493673 4.497899 19 O 3.871070 3.869548 5.114572 6.034066 6.035249 6 7 8 9 10 6 C 0.000000 7 C 2.465378 0.000000 8 C 3.756540 2.837855 0.000000 9 H 3.920441 4.625680 2.679429 0.000000 10 H 3.396359 5.301850 4.596127 2.494701 0.000000 11 H 2.136846 4.595902 5.302016 4.308065 2.462122 12 H 1.089981 2.679187 4.625714 5.010257 4.308061 13 H 2.713507 1.084098 3.903548 5.565979 5.918118 14 H 4.624941 3.903633 1.084154 2.480480 4.777510 15 S 3.901910 2.407074 2.400000 4.396664 5.668396 16 H 3.456211 1.085570 2.699684 4.955099 6.026043 17 H 4.247464 2.700774 1.085727 3.709433 5.568308 18 O 3.945649 3.254729 3.243871 4.431795 5.320428 19 O 5.117252 3.119593 3.115311 5.500620 7.011053 11 12 13 14 15 11 H 0.000000 12 H 2.494704 0.000000 13 H 4.777419 2.480487 0.000000 14 H 5.918258 5.566064 4.955394 0.000000 15 S 5.671186 4.403839 3.019023 3.009388 0.000000 16 H 5.568776 3.709975 1.795215 3.727256 2.476572 17 H 6.025837 4.955251 3.728426 1.795392 2.475003 18 O 5.326551 4.446535 3.668054 3.651375 1.422476 19 O 7.012819 5.505083 3.604775 3.598591 1.424453 16 17 18 19 16 H 0.000000 17 H 2.153957 0.000000 18 O 3.676354 3.672384 0.000000 19 O 2.712018 2.712135 2.577885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652250 0.738958 -0.652568 2 6 0 0.649763 -0.728315 -0.661365 3 6 0 1.793735 -1.415537 -0.067110 4 6 0 2.837439 -0.730738 0.454103 5 6 0 2.840198 0.720254 0.462441 6 6 0 1.799071 1.414958 -0.050686 7 6 0 -0.471523 1.428498 -1.011056 8 6 0 -0.476862 -1.409301 -1.028075 9 1 0 1.775005 -2.505331 -0.075629 10 1 0 3.699365 -1.240416 0.883727 11 1 0 3.704105 1.221662 0.897783 12 1 0 1.784516 2.504835 -0.046778 13 1 0 -0.579127 2.486171 -0.798883 14 1 0 -0.588141 -2.469125 -0.828629 15 16 0 -1.809852 -0.002318 0.387389 16 1 0 -1.194567 1.091829 -1.747482 17 1 0 -1.196224 -1.062068 -1.763432 18 8 0 -1.405493 -0.017697 1.751095 19 8 0 -3.118472 0.004806 -0.175220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743725 0.7024877 0.6578991 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 337.5275148165 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000823 0.000014 0.000019 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.361810602601E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000028294 0.000105107 -0.000010713 2 6 -0.000009700 -0.000120695 -0.000015770 3 6 0.000043216 -0.000016023 -0.000016778 4 6 -0.000018111 0.000067537 0.000011117 5 6 -0.000018792 -0.000067651 0.000010649 6 6 0.000039197 0.000016751 -0.000015166 7 6 0.002545956 -0.003010151 0.003260368 8 6 0.002590937 0.003099417 0.003412192 9 1 -0.000014774 0.000006088 -0.000003888 10 1 -0.000002129 -0.000012180 0.000003217 11 1 -0.000001995 0.000012135 0.000003995 12 1 -0.000015046 -0.000005939 -0.000003374 13 1 0.000000000 -0.000002672 -0.000001845 14 1 -0.000002523 0.000006588 -0.000001682 15 16 -0.005058664 -0.000074536 -0.006597939 16 1 -0.000015142 -0.000018940 -0.000005874 17 1 -0.000016700 0.000018692 -0.000006526 18 8 0.000008996 -0.000019895 -0.000035926 19 8 -0.000026432 0.000016366 0.000013943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597939 RMS 0.001470829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004929487 RMS 0.000675929 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -2.80D-07 DEPred=-1.95D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.30D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00532 0.00651 0.01346 0.01559 0.01748 Eigenvalues --- 0.02014 0.02099 0.02101 0.02102 0.02134 Eigenvalues --- 0.02209 0.02282 0.02625 0.03313 0.03928 Eigenvalues --- 0.04351 0.04517 0.05061 0.05730 0.06729 Eigenvalues --- 0.07929 0.08605 0.15380 0.16000 0.16001 Eigenvalues --- 0.16290 0.18465 0.20461 0.21997 0.22895 Eigenvalues --- 0.24027 0.32163 0.32581 0.32600 0.33431 Eigenvalues --- 0.34873 0.34968 0.34984 0.35190 0.39553 Eigenvalues --- 0.41647 0.45550 0.46581 0.46666 0.54896 Eigenvalues --- 0.62687 0.64385 0.91108 0.969281000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.63109707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32945 -0.11331 -0.40563 0.14067 0.04883 Iteration 1 RMS(Cart)= 0.00045697 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 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 2.77280 0.00047 -0.00010 -0.00005 -0.00015 2.77265 R2 2.76083 0.00002 0.00002 0.00002 0.00004 2.76087 R3 2.58198 0.00025 0.00004 -0.00003 0.00002 2.58200 R4 2.76061 0.00002 0.00001 0.00002 0.00004 2.76064 R5 2.58243 0.00028 -0.00004 0.00003 -0.00001 2.58242 R6 2.55633 -0.00004 -0.00001 -0.00007 -0.00008 2.55624 R7 2.05978 0.00001 0.00000 0.00001 0.00001 2.05979 R8 2.74203 0.00002 0.00004 0.00002 0.00005 2.74208 R9 2.05908 -0.00001 0.00001 -0.00002 -0.00002 2.05906 R10 2.55628 -0.00004 -0.00001 -0.00007 -0.00008 2.55620 R11 2.05908 -0.00001 0.00000 -0.00002 -0.00002 2.05906 R12 2.05977 0.00001 0.00001 0.00001 0.00001 2.05978 R13 2.04865 0.00000 -0.00001 0.00002 0.00001 2.04866 R14 4.54871 0.00479 0.00000 0.00000 0.00000 4.54871 R15 2.05143 0.00000 0.00003 -0.00002 0.00001 2.05144 R16 2.04875 0.00001 -0.00001 0.00003 0.00002 2.04878 R17 4.53534 0.00493 0.00000 0.00000 0.00000 4.53534 R18 2.05173 0.00000 0.00002 -0.00001 0.00001 2.05173 R19 2.68809 0.00004 0.00001 -0.00001 0.00000 2.68809 R20 2.69183 0.00003 0.00006 -0.00001 0.00004 2.69187 A1 2.05612 -0.00008 -0.00001 0.00000 -0.00001 2.05611 A2 2.09635 0.00037 0.00006 0.00004 0.00010 2.09645 A3 2.11788 -0.00027 -0.00005 -0.00004 -0.00009 2.11780 A4 2.05630 -0.00008 0.00000 -0.00001 -0.00001 2.05629 A5 2.09591 0.00037 0.00007 0.00004 0.00011 2.09602 A6 2.11803 -0.00027 -0.00006 -0.00003 -0.00009 2.11794 A7 2.12090 0.00006 0.00004 0.00000 0.00004 2.12094 A8 2.04172 -0.00004 -0.00006 -0.00002 -0.00008 2.04164 A9 2.12047 -0.00002 0.00002 0.00002 0.00004 2.12051 A10 2.10587 0.00002 -0.00003 0.00000 -0.00003 2.10583 A11 2.12403 0.00000 0.00002 0.00003 0.00005 2.12408 A12 2.05328 -0.00002 0.00001 -0.00003 -0.00002 2.05326 A13 2.10587 0.00002 -0.00003 0.00000 -0.00003 2.10584 A14 2.05326 -0.00002 0.00002 -0.00003 -0.00002 2.05324 A15 2.12404 0.00000 0.00002 0.00003 0.00005 2.12410 A16 2.12093 0.00006 0.00004 0.00000 0.00004 2.12097 A17 2.04166 -0.00004 -0.00006 -0.00002 -0.00008 2.04158 A18 2.12049 -0.00002 0.00001 0.00002 0.00004 2.12053 A19 2.12076 0.00013 -0.00017 0.00004 -0.00013 2.12062 A20 1.57568 0.00004 0.00004 -0.00005 -0.00001 1.57567 A21 2.17643 -0.00011 -0.00005 0.00010 0.00005 2.17649 A22 1.99439 -0.00022 -0.00021 0.00012 -0.00010 1.99430 A23 1.94898 -0.00003 0.00031 -0.00016 0.00014 1.94912 A24 1.40955 0.00016 -0.00012 0.00005 -0.00008 1.40947 A25 2.12045 0.00013 -0.00018 0.00005 -0.00013 2.12032 A26 1.57829 0.00001 0.00008 -0.00006 0.00002 1.57831 A27 2.17561 -0.00011 -0.00001 0.00012 0.00010 2.17571 A28 1.99060 -0.00019 -0.00012 0.00014 0.00002 1.99062 A29 1.94898 -0.00003 0.00027 -0.00018 0.00008 1.94906 A30 1.41412 0.00016 -0.00020 0.00000 -0.00020 1.41392 A31 1.26298 -0.00091 0.00006 0.00003 0.00009 1.26307 A32 1.98815 0.00007 -0.00032 -0.00029 -0.00061 1.98755 A33 1.85287 0.00029 0.00025 0.00018 0.00042 1.85329 A34 1.98361 0.00010 0.00040 0.00038 0.00079 1.98440 A35 1.85484 0.00027 -0.00057 -0.00034 -0.00091 1.85393 A36 2.26510 -0.00016 0.00013 0.00003 0.00016 2.26526 D1 0.00057 0.00001 -0.00008 -0.00001 -0.00010 0.00047 D2 2.97235 0.00011 -0.00004 -0.00002 -0.00005 2.97229 D3 -2.97191 -0.00009 -0.00010 -0.00001 -0.00011 -2.97202 D4 -0.00013 0.00001 -0.00005 -0.00001 -0.00006 -0.00020 D5 0.02045 -0.00005 0.00002 0.00012 0.00013 0.02058 D6 -3.13618 -0.00005 -0.00003 0.00013 0.00010 -3.13607 D7 2.99073 0.00012 0.00005 0.00012 0.00017 2.99089 D8 -0.16590 0.00012 0.00000 0.00014 0.00014 -0.16576 D9 2.89069 0.00018 -0.00038 0.00013 -0.00025 2.89045 D10 0.81339 0.00037 -0.00009 0.00001 -0.00008 0.81331 D11 -0.56430 0.00013 0.00002 0.00001 0.00003 -0.56427 D12 -0.07569 0.00005 -0.00040 0.00013 -0.00027 -0.07596 D13 -2.15300 0.00025 -0.00011 0.00001 -0.00010 -2.15310 D14 2.75250 0.00000 0.00000 0.00001 0.00001 2.75251 D15 -0.02126 0.00004 0.00009 -0.00010 0.00000 -0.02126 D16 3.13535 0.00004 0.00016 -0.00010 0.00006 3.13541 D17 -2.99077 -0.00013 0.00003 -0.00010 -0.00007 -2.99084 D18 0.16585 -0.00012 0.00010 -0.00011 -0.00001 0.16584 D19 -2.89077 -0.00016 0.00031 -0.00014 0.00017 -2.89060 D20 -0.81636 -0.00035 0.00016 0.00000 0.00016 -0.81620 D21 0.56887 -0.00013 -0.00003 -0.00006 -0.00009 0.56878 D22 0.07489 -0.00004 0.00037 -0.00014 0.00022 0.07511 D23 2.14929 -0.00022 0.00021 0.00000 0.00021 2.14951 D24 -2.74866 -0.00001 0.00002 -0.00005 -0.00003 -2.74869 D25 0.02149 -0.00004 -0.00004 0.00011 0.00007 0.02157 D26 -3.12431 -0.00001 0.00000 0.00007 0.00007 -3.12424 D27 -3.13580 -0.00005 -0.00011 0.00011 0.00001 -3.13579 D28 0.00159 -0.00001 -0.00007 0.00008 0.00001 0.00159 D29 0.00014 0.00000 -0.00004 0.00000 -0.00004 0.00010 D30 3.13766 0.00003 -0.00001 -0.00004 -0.00005 3.13761 D31 -3.13741 -0.00003 -0.00007 0.00003 -0.00004 -3.13745 D32 0.00011 0.00000 -0.00005 -0.00001 -0.00005 0.00006 D33 -0.02139 0.00004 0.00005 -0.00011 -0.00007 -0.02146 D34 3.13591 0.00004 0.00009 -0.00013 -0.00003 3.13588 D35 3.12443 0.00001 0.00002 -0.00007 -0.00005 3.12438 D36 -0.00145 0.00001 0.00007 -0.00009 -0.00002 -0.00147 D37 -0.89454 0.00026 0.00017 0.00000 0.00017 -0.89437 D38 1.00149 0.00002 0.00069 0.00049 0.00119 1.00268 D39 -2.68103 0.00025 0.00083 0.00041 0.00124 -2.67979 D40 -3.07859 0.00015 0.00040 -0.00005 0.00035 -3.07824 D41 -1.18256 -0.00008 0.00093 0.00044 0.00137 -1.18118 D42 1.41810 0.00014 0.00107 0.00036 0.00143 1.41953 D43 1.29006 0.00012 0.00012 0.00011 0.00023 1.29029 D44 -3.09709 -0.00012 0.00065 0.00060 0.00125 -3.09584 D45 -0.49643 0.00011 0.00078 0.00052 0.00130 -0.49513 D46 0.89458 -0.00026 -0.00017 -0.00002 -0.00018 0.89440 D47 -1.00734 0.00000 0.00024 0.00037 0.00061 -1.00673 D48 2.67844 -0.00023 0.00026 0.00027 0.00053 2.67897 D49 3.07850 -0.00017 -0.00037 0.00006 -0.00031 3.07819 D50 1.17658 0.00009 0.00004 0.00044 0.00048 1.17706 D51 -1.42083 -0.00013 0.00006 0.00035 0.00040 -1.42042 D52 -1.28820 -0.00014 -0.00016 -0.00014 -0.00030 -1.28850 D53 3.09307 0.00013 0.00025 0.00024 0.00049 3.09355 D54 0.49566 -0.00010 0.00027 0.00014 0.00041 0.49607 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002977 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-8.044292D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476330 -0.783177 0.390781 2 6 0 0.476375 0.684046 0.391858 3 6 0 1.677507 1.366064 -0.083828 4 6 0 2.768083 0.676707 -0.490332 5 6 0 2.768271 -0.774338 -0.491089 6 6 0 1.677857 -1.464395 -0.085422 7 6 0 -0.680120 -1.468920 0.634193 8 6 0 -0.680561 1.369103 0.636148 9 1 0 1.660490 2.455924 -0.082727 10 1 0 3.671184 1.182539 -0.830608 11 1 0 3.671532 -1.279564 -0.831841 12 1 0 1.661135 -2.554255 -0.085381 13 1 0 -0.767435 -2.527464 0.417066 14 1 0 -0.767867 2.428045 0.420659 15 16 0 -1.862951 -0.043041 -0.902618 16 1 0 -1.474957 -1.127200 1.289884 17 1 0 -1.473319 1.027196 1.294514 18 8 0 -1.319604 -0.037149 -2.217221 19 8 0 -3.222732 -0.043285 -0.478205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467224 0.000000 3 C 2.507452 1.460870 0.000000 4 C 2.856528 2.455654 1.352706 0.000000 5 C 2.455762 2.856443 2.436586 1.451046 0.000000 6 C 1.460991 2.507420 2.830459 2.436568 1.352681 7 C 1.366334 2.455905 3.756473 4.214069 3.693251 8 C 2.455792 1.366558 2.465534 3.693442 4.214196 9 H 3.481123 2.183325 1.089993 2.135068 3.439263 10 H 3.944987 3.456837 2.136846 1.089608 2.181718 11 H 3.456952 3.944899 3.396323 2.181707 1.089608 12 H 2.183394 3.481093 3.920353 3.439249 2.135053 13 H 2.142470 3.444053 4.624737 4.856951 4.049618 14 H 3.443961 2.142545 2.713330 4.049695 4.857037 15 S 2.773611 2.770699 3.897542 4.704731 4.706630 16 H 2.175835 2.809761 4.247525 4.942331 4.615339 17 H 2.809861 2.175741 3.455772 4.614977 4.942165 18 O 3.253246 3.248531 3.937391 4.494544 4.498189 19 O 3.871129 3.869033 5.114112 6.033938 6.035455 6 7 8 9 10 6 C 0.000000 7 C 2.465344 0.000000 8 C 3.756529 2.838024 0.000000 9 H 3.920358 4.625670 2.679268 0.000000 10 H 3.396309 5.301860 4.596070 2.494739 0.000000 11 H 2.136830 4.595866 5.301994 4.308054 2.462103 12 H 1.089988 2.679033 4.625677 5.010179 4.308049 13 H 2.713312 1.084106 3.903689 5.565857 5.917952 14 H 4.624799 3.903797 1.084165 2.480140 4.777251 15 S 3.901971 2.407074 2.400000 4.396781 5.668676 16 H 3.456212 1.085573 2.699993 4.955185 6.026122 17 H 4.247607 2.701071 1.085731 3.709288 5.568320 18 O 3.945424 3.254147 3.244632 4.433107 5.321494 19 O 5.117578 3.120055 3.114363 5.499846 7.010914 11 12 13 14 15 11 H 0.000000 12 H 2.494741 0.000000 13 H 4.777180 2.480146 0.000000 14 H 5.918055 5.565917 4.955510 0.000000 15 S 5.671375 4.403778 3.018954 3.009408 0.000000 16 H 5.568777 3.709840 1.795310 3.727639 2.476490 17 H 6.025946 4.955372 3.728780 1.795456 2.474795 18 O 5.326754 4.445827 3.666883 3.652397 1.422478 19 O 7.013153 5.505583 3.605710 3.597470 1.424476 16 17 18 19 16 H 0.000000 17 H 2.154402 0.000000 18 O 3.675885 3.672703 0.000000 19 O 2.712145 2.710887 2.578005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652299 0.738357 -0.653016 2 6 0 0.649706 -0.728844 -0.660695 3 6 0 1.793725 -1.415694 -0.066055 4 6 0 2.837534 -0.730632 0.454490 5 6 0 2.840362 0.720392 0.461803 6 6 0 1.799213 1.414723 -0.051675 7 6 0 -0.471371 1.427832 -1.011986 8 6 0 -0.476925 -1.410148 -1.026768 9 1 0 1.774873 -2.505497 -0.073828 10 1 0 3.699511 -1.240023 0.884331 11 1 0 3.704343 1.222045 0.896691 12 1 0 1.784629 2.504609 -0.048538 13 1 0 -0.578756 2.485636 -0.800319 14 1 0 -0.588101 -2.469797 -0.826274 15 16 0 -1.809926 -0.001863 0.387389 16 1 0 -1.194533 1.090782 -1.748125 17 1 0 -1.196462 -1.063573 -1.762272 18 8 0 -1.405906 -0.014660 1.751225 19 8 0 -3.118336 0.003372 -0.175786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744390 0.7024603 0.6578648 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 337.5267252094 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000461 0.000015 0.000014 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.361798679512E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 -0.000031494 0.000055851 -0.000006145 2 6 -0.000001749 -0.000081472 -0.000011213 3 6 0.000009852 0.000014521 -0.000001937 4 6 0.000011489 0.000034012 -0.000000498 5 6 0.000009621 -0.000034096 -0.000001362 6 6 0.000004503 -0.000013808 0.000000484 7 6 0.002541780 -0.002998509 0.003247123 8 6 0.002591171 0.003101861 0.003396488 9 1 -0.000010266 0.000006175 -0.000006200 10 1 0.000000880 -0.000008999 0.000001231 11 1 0.000001196 0.000008896 0.000002462 12 1 -0.000010617 -0.000005844 -0.000005049 13 1 -0.000006706 -0.000002574 0.000010823 14 1 -0.000010806 0.000006128 0.000009125 15 16 -0.005075054 -0.000076524 -0.006600975 16 1 -0.000006750 -0.000023822 -0.000003707 17 1 -0.000009346 0.000023231 -0.000002122 18 8 -0.000001572 -0.000010890 -0.000024523 19 8 -0.000006132 0.000005863 -0.000004005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600975 RMS 0.001470286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004940726 RMS 0.000677036 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.19D-07 DEPred=-8.04D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.83D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00470 0.00612 0.01321 0.01563 0.01749 Eigenvalues --- 0.01924 0.02022 0.02099 0.02101 0.02105 Eigenvalues --- 0.02135 0.02251 0.02715 0.03390 0.03981 Eigenvalues --- 0.04548 0.04842 0.05094 0.05694 0.06730 Eigenvalues --- 0.07908 0.08607 0.14481 0.16000 0.16001 Eigenvalues --- 0.16146 0.17465 0.20281 0.21997 0.22967 Eigenvalues --- 0.24026 0.32154 0.32580 0.32599 0.33467 Eigenvalues --- 0.34787 0.34873 0.34983 0.35160 0.38109 Eigenvalues --- 0.41645 0.44231 0.45687 0.46623 0.57439 Eigenvalues --- 0.60599 0.64975 0.90838 0.970331000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.61752600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88582 -0.90598 -0.34014 0.44567 -0.08537 Iteration 1 RMS(Cart)= 0.00033199 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000017 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 2.77265 0.00051 -0.00019 0.00003 -0.00016 2.77249 R2 2.76087 0.00002 0.00004 0.00002 0.00006 2.76093 R3 2.58200 0.00025 -0.00002 0.00000 -0.00002 2.58198 R4 2.76064 0.00003 0.00005 0.00001 0.00007 2.76071 R5 2.58242 0.00029 0.00005 -0.00003 0.00002 2.58245 R6 2.55624 0.00000 -0.00007 0.00006 -0.00001 2.55624 R7 2.05979 0.00001 0.00002 0.00000 0.00002 2.05981 R8 2.74208 0.00001 0.00009 0.00002 0.00010 2.74218 R9 2.05906 0.00000 -0.00003 0.00001 -0.00002 2.05904 R10 2.55620 0.00000 -0.00007 0.00006 -0.00001 2.55619 R11 2.05906 0.00000 -0.00003 0.00001 -0.00002 2.05904 R12 2.05978 0.00001 0.00002 0.00000 0.00002 2.05980 R13 2.04866 0.00000 0.00001 0.00000 0.00002 2.04868 R14 4.54871 0.00479 0.00000 0.00000 0.00000 4.54871 R15 2.05144 0.00000 -0.00001 -0.00001 -0.00002 2.05142 R16 2.04878 0.00001 0.00003 0.00000 0.00003 2.04880 R17 4.53534 0.00494 0.00000 0.00000 0.00000 4.53534 R18 2.05173 0.00000 -0.00001 -0.00001 -0.00001 2.05172 R19 2.68809 0.00002 0.00002 0.00001 0.00003 2.68813 R20 2.69187 0.00000 0.00004 -0.00001 0.00003 2.69190 A1 2.05611 -0.00008 0.00001 0.00001 0.00002 2.05613 A2 2.09645 0.00037 0.00009 0.00001 0.00011 2.09656 A3 2.11780 -0.00027 -0.00008 -0.00002 -0.00011 2.11769 A4 2.05629 -0.00008 0.00001 0.00001 0.00002 2.05631 A5 2.09602 0.00036 0.00009 0.00001 0.00010 2.09612 A6 2.11794 -0.00026 -0.00007 -0.00003 -0.00010 2.11784 A7 2.12094 0.00005 0.00001 -0.00002 -0.00001 2.12093 A8 2.04164 -0.00003 -0.00008 0.00001 -0.00007 2.04157 A9 2.12051 -0.00002 0.00007 0.00000 0.00007 2.12058 A10 2.10583 0.00003 -0.00002 0.00000 -0.00002 2.10581 A11 2.12408 -0.00001 0.00007 0.00001 0.00008 2.12417 A12 2.05326 -0.00002 -0.00005 -0.00001 -0.00006 2.05320 A13 2.10584 0.00003 -0.00003 0.00001 -0.00002 2.10582 A14 2.05324 -0.00002 -0.00005 -0.00001 -0.00006 2.05318 A15 2.12410 -0.00001 0.00007 0.00001 0.00008 2.12418 A16 2.12097 0.00005 0.00001 -0.00002 -0.00001 2.12097 A17 2.04158 -0.00003 -0.00008 0.00001 -0.00007 2.04151 A18 2.12053 -0.00002 0.00007 0.00000 0.00007 2.12060 A19 2.12062 0.00013 -0.00009 0.00004 -0.00005 2.12057 A20 1.57567 0.00005 -0.00009 -0.00005 -0.00014 1.57553 A21 2.17649 -0.00011 0.00011 0.00006 0.00017 2.17665 A22 1.99430 -0.00022 0.00000 0.00010 0.00010 1.99440 A23 1.94912 -0.00004 0.00002 -0.00011 -0.00009 1.94903 A24 1.40947 0.00016 0.00002 0.00001 0.00003 1.40950 A25 2.12032 0.00014 -0.00008 0.00005 -0.00003 2.12029 A26 1.57831 0.00001 -0.00010 -0.00004 -0.00014 1.57817 A27 2.17571 -0.00011 0.00014 0.00005 0.00019 2.17590 A28 1.99062 -0.00019 0.00003 0.00010 0.00013 1.99075 A29 1.94906 -0.00004 -0.00001 -0.00011 -0.00012 1.94894 A30 1.41392 0.00016 -0.00003 0.00001 -0.00003 1.41390 A31 1.26307 -0.00091 0.00006 0.00002 0.00008 1.26315 A32 1.98755 0.00008 -0.00021 -0.00020 -0.00041 1.98714 A33 1.85329 0.00029 0.00015 0.00021 0.00036 1.85365 A34 1.98440 0.00010 0.00044 0.00022 0.00066 1.98506 A35 1.85393 0.00028 -0.00051 -0.00005 -0.00055 1.85337 A36 2.26526 -0.00016 0.00005 -0.00012 -0.00007 2.26519 D1 0.00047 0.00001 -0.00002 0.00001 -0.00001 0.00046 D2 2.97229 0.00011 0.00012 -0.00001 0.00011 2.97241 D3 -2.97202 -0.00009 -0.00015 0.00001 -0.00014 -2.97216 D4 -0.00020 0.00001 -0.00001 0.00000 -0.00001 -0.00021 D5 0.02058 -0.00005 0.00014 0.00008 0.00022 0.02080 D6 -3.13607 -0.00005 0.00016 0.00007 0.00024 -3.13584 D7 2.99089 0.00012 0.00030 0.00008 0.00037 2.99127 D8 -0.16576 0.00012 0.00031 0.00008 0.00039 -0.16538 D9 2.89045 0.00018 -0.00010 0.00012 0.00002 2.89047 D10 0.81331 0.00037 -0.00001 0.00002 0.00001 0.81332 D11 -0.56427 0.00012 0.00005 0.00004 0.00010 -0.56418 D12 -0.07596 0.00006 -0.00025 0.00012 -0.00013 -0.07608 D13 -2.15310 0.00025 -0.00015 0.00002 -0.00014 -2.15323 D14 2.75251 0.00000 -0.00009 0.00005 -0.00005 2.75246 D15 -0.02126 0.00004 -0.00012 -0.00009 -0.00021 -0.02147 D16 3.13541 0.00004 -0.00013 -0.00008 -0.00021 3.13521 D17 -2.99084 -0.00012 -0.00028 -0.00008 -0.00035 -2.99119 D18 0.16584 -0.00012 -0.00028 -0.00007 -0.00035 0.16548 D19 -2.89060 -0.00017 0.00008 -0.00012 -0.00004 -2.89064 D20 -0.81620 -0.00035 0.00002 -0.00002 0.00001 -0.81620 D21 0.56878 -0.00012 -0.00011 -0.00004 -0.00015 0.56863 D22 0.07511 -0.00004 0.00023 -0.00013 0.00010 0.07521 D23 2.14951 -0.00022 0.00017 -0.00003 0.00015 2.14966 D24 -2.74869 0.00000 0.00004 -0.00005 -0.00001 -2.74870 D25 0.02157 -0.00005 0.00013 0.00009 0.00022 0.02178 D26 -3.12424 -0.00001 0.00010 0.00005 0.00015 -3.12409 D27 -3.13579 -0.00005 0.00014 0.00008 0.00022 -3.13557 D28 0.00159 -0.00001 0.00010 0.00004 0.00015 0.00174 D29 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00010 D30 3.13761 0.00003 -0.00004 -0.00002 -0.00007 3.13755 D31 -3.13745 -0.00003 0.00003 0.00003 0.00006 -3.13739 D32 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D33 -0.02146 0.00005 -0.00014 -0.00008 -0.00022 -0.02168 D34 3.13588 0.00004 -0.00015 -0.00008 -0.00023 3.13564 D35 3.12438 0.00001 -0.00010 -0.00006 -0.00015 3.12423 D36 -0.00147 0.00001 -0.00011 -0.00006 -0.00017 -0.00164 D37 -0.89437 0.00026 0.00004 -0.00001 0.00003 -0.89435 D38 1.00268 0.00002 0.00060 0.00027 0.00087 1.00355 D39 -2.67979 0.00024 0.00061 0.00009 0.00070 -2.67910 D40 -3.07824 0.00015 0.00020 -0.00006 0.00013 -3.07811 D41 -1.18118 -0.00008 0.00075 0.00022 0.00097 -1.18021 D42 1.41953 0.00013 0.00076 0.00004 0.00080 1.42033 D43 1.29029 0.00012 0.00017 0.00005 0.00022 1.29051 D44 -3.09584 -0.00012 0.00072 0.00034 0.00106 -3.09478 D45 -0.49513 0.00010 0.00073 0.00016 0.00089 -0.49424 D46 0.89440 -0.00026 -0.00006 0.00002 -0.00004 0.89435 D47 -1.00673 -0.00001 0.00023 0.00028 0.00051 -1.00623 D48 2.67897 -0.00023 0.00024 0.00027 0.00051 2.67948 D49 3.07819 -0.00016 -0.00020 0.00008 -0.00012 3.07807 D50 1.17706 0.00009 0.00009 0.00034 0.00043 1.17749 D51 -1.42042 -0.00013 0.00011 0.00033 0.00043 -1.41999 D52 -1.28850 -0.00013 -0.00023 -0.00004 -0.00026 -1.28877 D53 3.09355 0.00012 0.00006 0.00022 0.00028 3.09384 D54 0.49607 -0.00010 0.00008 0.00021 0.00029 0.49636 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-4.220152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476288 -0.783141 0.390630 2 6 0 0.476315 0.683995 0.391762 3 6 0 1.677463 1.366089 -0.083881 4 6 0 2.768148 0.676784 -0.490171 5 6 0 2.768347 -0.774315 -0.490991 6 6 0 1.677838 -1.464373 -0.085595 7 6 0 -0.680046 -1.469027 0.634138 8 6 0 -0.680546 1.369157 0.636190 9 1 0 1.660272 2.455956 -0.082892 10 1 0 3.671320 1.182572 -0.830289 11 1 0 3.671687 -1.279456 -0.831627 12 1 0 1.660952 -2.554241 -0.085771 13 1 0 -0.767208 -2.527581 0.416953 14 1 0 -0.767736 2.428131 0.420749 15 16 0 -1.862937 -0.043041 -0.902527 16 1 0 -1.474969 -1.127550 1.289836 17 1 0 -1.473426 1.027418 1.294486 18 8 0 -1.319877 -0.038273 -2.217273 19 8 0 -3.222668 -0.042270 -0.477897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467137 0.000000 3 C 2.507423 1.460905 0.000000 4 C 2.856539 2.455678 1.352703 0.000000 5 C 2.455783 2.856455 2.436616 1.451099 0.000000 6 C 1.461023 2.507392 2.830462 2.436597 1.352677 7 C 1.366325 2.455895 3.756499 4.214097 3.693232 8 C 2.455799 1.366571 2.465505 3.693447 4.214246 9 H 3.481062 2.183323 1.090004 2.135116 3.439336 10 H 3.944985 3.456884 2.136883 1.089598 2.181718 11 H 3.456996 3.944899 3.396316 2.181708 1.089598 12 H 2.183388 3.481032 3.920365 3.439323 2.135103 13 H 2.142439 3.444011 4.624707 4.856909 4.049501 14 H 3.443947 2.142548 2.713224 4.049625 4.857038 15 S 2.773441 2.770535 3.897468 4.704798 4.706689 16 H 2.175911 2.809936 4.247724 4.942477 4.615393 17 H 2.810064 2.175853 3.455820 4.615072 4.942349 18 O 3.253029 3.248853 3.937974 4.495123 4.498376 19 O 3.871112 3.868623 5.113708 6.033827 6.035589 6 7 8 9 10 6 C 0.000000 7 C 2.465290 0.000000 8 C 3.756572 2.838185 0.000000 9 H 3.920369 4.625659 2.679112 0.000000 10 H 3.396301 5.301879 4.596097 2.494880 0.000000 11 H 2.136866 4.595867 5.302034 4.308097 2.462028 12 H 1.090000 2.678849 4.625678 5.010199 4.308093 13 H 2.713156 1.084115 3.903863 5.565802 5.917887 14 H 4.624803 3.903981 1.084179 2.479849 4.777210 15 S 3.901878 2.407074 2.400000 4.396565 5.668805 16 H 3.456219 1.085563 2.700353 4.955364 6.026266 17 H 4.247835 2.701434 1.085725 3.709172 5.568407 18 O 3.945138 3.253765 3.245282 4.433740 5.322240 19 O 5.117738 3.120446 3.113792 5.499115 7.010813 11 12 13 14 15 11 H 0.000000 12 H 2.494882 0.000000 13 H 4.777087 2.479799 0.000000 14 H 5.918034 5.565889 4.955714 0.000000 15 S 5.671491 4.403523 3.019038 3.009520 0.000000 16 H 5.568819 3.709682 1.795254 3.728050 2.476517 17 H 6.026127 4.955574 3.729186 1.795387 2.474766 18 O 5.326938 4.445081 3.666231 3.653378 1.422495 19 O 7.013408 5.505771 3.606496 3.596823 1.424493 16 17 18 19 16 H 0.000000 17 H 2.154973 0.000000 18 O 3.675649 3.673108 0.000000 19 O 2.712410 2.710244 2.577995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652270 0.737913 -0.653281 2 6 0 0.649599 -0.729205 -0.660176 3 6 0 1.793620 -1.415841 -0.065203 4 6 0 2.837598 -0.730579 0.454730 5 6 0 2.840497 0.720503 0.461275 6 6 0 1.799247 1.414586 -0.052324 7 6 0 -0.471249 1.427375 -1.012710 8 6 0 -0.476979 -1.410772 -1.025968 9 1 0 1.774533 -2.505655 -0.072258 10 1 0 3.699647 -1.239718 0.884697 11 1 0 3.704598 1.222281 0.895752 12 1 0 1.784525 2.504482 -0.049613 13 1 0 -0.578437 2.485315 -0.801573 14 1 0 -0.588078 -2.470335 -0.824900 15 16 0 -1.809887 -0.001564 0.387357 16 1 0 -1.194523 1.090179 -1.748658 17 1 0 -1.196642 -1.064755 -1.761601 18 8 0 -1.406143 -0.012473 1.751309 19 8 0 -3.118237 0.002392 -0.176013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744407 0.7024617 0.6578549 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 337.5259057435 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 0.000006 0.000012 Ang= 0.04 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) = 0.361791874451E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 -0.000010546 0.000003424 -0.000001152 2 6 0.000001201 -0.000013839 -0.000002839 3 6 0.000002644 0.000008796 0.000000747 4 6 0.000001169 0.000001922 0.000001625 5 6 -0.000000002 -0.000001833 0.000000924 6 6 0.000001127 -0.000008679 0.000001531 7 6 0.002521014 -0.003005395 0.003241838 8 6 0.002603064 0.003099764 0.003379211 9 1 -0.000001864 -0.000000927 -0.000005041 10 1 -0.000000439 -0.000003081 0.000000422 11 1 -0.000000087 0.000003010 0.000001303 12 1 -0.000001916 0.000001094 -0.000004081 13 1 -0.000006536 -0.000002895 0.000010899 14 1 -0.000008892 0.000003239 0.000009080 15 16 -0.005097605 -0.000079724 -0.006617716 16 1 -0.000001697 -0.000013474 -0.000001265 17 1 -0.000002242 0.000012847 0.000000692 18 8 -0.000002342 -0.000003411 -0.000009718 19 8 0.000003948 -0.000000837 -0.000006460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617716 RMS 0.001471892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004948774 RMS 0.000677813 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -6.81D-08 DEPred=-4.22D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.91D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00468 0.00634 0.01295 0.01556 0.01667 Eigenvalues --- 0.01750 0.01998 0.02100 0.02101 0.02104 Eigenvalues --- 0.02135 0.02252 0.02697 0.03418 0.04007 Eigenvalues --- 0.04508 0.04797 0.05083 0.05671 0.06757 Eigenvalues --- 0.07323 0.08608 0.13286 0.15924 0.16000 Eigenvalues --- 0.16001 0.16516 0.20245 0.21997 0.22381 Eigenvalues --- 0.24023 0.32237 0.32580 0.32602 0.33386 Eigenvalues --- 0.34740 0.34873 0.34983 0.35181 0.38644 Eigenvalues --- 0.41641 0.45631 0.45675 0.46630 0.57275 Eigenvalues --- 0.58688 0.65200 0.91196 0.967671000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.60264853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76625 -1.05347 0.06964 0.38691 -0.16932 Iteration 1 RMS(Cart)= 0.00012697 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 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 2.77249 0.00055 -0.00003 0.00001 -0.00003 2.77246 R2 2.76093 0.00001 0.00003 -0.00001 0.00002 2.76095 R3 2.58198 0.00026 -0.00001 -0.00002 -0.00003 2.58195 R4 2.76071 0.00001 0.00003 -0.00001 0.00002 2.76073 R5 2.58245 0.00027 0.00000 -0.00001 -0.00001 2.58244 R6 2.55624 -0.00001 0.00001 -0.00002 -0.00001 2.55623 R7 2.05981 0.00000 0.00000 -0.00001 0.00000 2.05980 R8 2.74218 -0.00001 0.00003 -0.00002 0.00002 2.74220 R9 2.05904 0.00000 -0.00001 0.00000 -0.00001 2.05903 R10 2.55619 -0.00001 0.00001 -0.00002 -0.00001 2.55618 R11 2.05904 0.00000 -0.00001 0.00000 -0.00001 2.05903 R12 2.05980 0.00000 0.00000 -0.00001 0.00000 2.05980 R13 2.04868 0.00000 0.00002 0.00000 0.00002 2.04870 R14 4.54871 0.00480 0.00000 0.00000 0.00000 4.54871 R15 2.05142 0.00000 -0.00002 0.00000 -0.00001 2.05140 R16 2.04880 0.00000 0.00002 0.00000 0.00002 2.04882 R17 4.53534 0.00495 0.00000 0.00000 0.00000 4.53534 R18 2.05172 0.00000 -0.00002 0.00001 -0.00001 2.05171 R19 2.68813 0.00001 0.00002 0.00001 0.00002 2.68815 R20 2.69190 -0.00001 -0.00001 0.00001 0.00000 2.69190 A1 2.05613 -0.00009 0.00001 0.00000 0.00001 2.05614 A2 2.09656 0.00036 0.00005 -0.00001 0.00004 2.09660 A3 2.11769 -0.00026 -0.00005 0.00002 -0.00004 2.11765 A4 2.05631 -0.00009 0.00001 0.00000 0.00001 2.05632 A5 2.09612 0.00035 0.00004 -0.00001 0.00004 2.09616 A6 2.11784 -0.00025 -0.00005 0.00002 -0.00003 2.11781 A7 2.12093 0.00005 -0.00002 -0.00001 -0.00002 2.12091 A8 2.04157 -0.00003 -0.00001 0.00002 0.00000 2.04158 A9 2.12058 -0.00003 0.00003 -0.00001 0.00002 2.12060 A10 2.10581 0.00004 0.00000 0.00001 0.00001 2.10582 A11 2.12417 -0.00002 0.00004 -0.00001 0.00003 2.12419 A12 2.05320 -0.00002 -0.00004 0.00001 -0.00004 2.05316 A13 2.10582 0.00004 0.00000 0.00001 0.00001 2.10583 A14 2.05318 -0.00002 -0.00004 0.00000 -0.00004 2.05315 A15 2.12418 -0.00002 0.00004 -0.00001 0.00003 2.12420 A16 2.12097 0.00005 -0.00002 -0.00001 -0.00002 2.12095 A17 2.04151 -0.00003 -0.00001 0.00001 0.00000 2.04152 A18 2.12060 -0.00003 0.00003 -0.00001 0.00002 2.12062 A19 2.12057 0.00013 0.00005 0.00001 0.00006 2.12063 A20 1.57553 0.00005 -0.00008 0.00000 -0.00008 1.57545 A21 2.17665 -0.00011 0.00013 0.00001 0.00013 2.17679 A22 1.99440 -0.00022 0.00016 0.00003 0.00019 1.99458 A23 1.94903 -0.00003 -0.00019 -0.00002 -0.00022 1.94881 A24 1.40950 0.00016 0.00003 -0.00001 0.00002 1.40951 A25 2.12029 0.00014 0.00006 0.00002 0.00007 2.12036 A26 1.57817 0.00002 -0.00009 0.00000 -0.00010 1.57807 A27 2.17590 -0.00012 0.00012 0.00000 0.00012 2.17602 A28 1.99075 -0.00019 0.00013 0.00001 0.00014 1.99089 A29 1.94894 -0.00003 -0.00019 -0.00002 -0.00021 1.94873 A30 1.41390 0.00016 0.00004 0.00000 0.00005 1.41394 A31 1.26315 -0.00091 0.00005 -0.00001 0.00003 1.26319 A32 1.98714 0.00009 -0.00009 -0.00001 -0.00009 1.98705 A33 1.85365 0.00028 0.00006 0.00002 0.00008 1.85373 A34 1.98506 0.00009 0.00014 0.00005 0.00019 1.98525 A35 1.85337 0.00028 -0.00002 0.00000 -0.00003 1.85335 A36 2.26519 -0.00016 -0.00008 -0.00003 -0.00011 2.26508 D1 0.00046 0.00001 0.00004 0.00001 0.00005 0.00051 D2 2.97241 0.00011 0.00005 0.00008 0.00013 2.97254 D3 -2.97216 -0.00009 0.00002 -0.00005 -0.00004 -2.97220 D4 -0.00021 0.00001 0.00002 0.00002 0.00004 -0.00017 D5 0.02080 -0.00005 0.00015 -0.00004 0.00011 0.02091 D6 -3.13584 -0.00005 0.00015 0.00002 0.00017 -3.13567 D7 2.99127 0.00011 0.00018 0.00002 0.00021 2.99147 D8 -0.16538 0.00011 0.00018 0.00008 0.00026 -0.16511 D9 2.89047 0.00018 0.00016 0.00004 0.00020 2.89066 D10 0.81332 0.00037 0.00000 0.00000 0.00000 0.81332 D11 -0.56418 0.00012 0.00004 0.00001 0.00006 -0.56412 D12 -0.07608 0.00006 0.00012 -0.00002 0.00010 -0.07598 D13 -2.15323 0.00025 -0.00003 -0.00006 -0.00009 -2.15332 D14 2.75246 0.00000 0.00001 -0.00005 -0.00004 2.75242 D15 -0.02147 0.00004 -0.00020 0.00002 -0.00018 -0.02165 D16 3.13521 0.00004 -0.00020 -0.00004 -0.00024 3.13497 D17 -2.99119 -0.00012 -0.00022 -0.00004 -0.00026 -2.99145 D18 0.16548 -0.00012 -0.00022 -0.00010 -0.00032 0.16516 D19 -2.89064 -0.00017 -0.00014 -0.00004 -0.00018 -2.89082 D20 -0.81620 -0.00034 -0.00003 -0.00002 -0.00005 -0.81625 D21 0.56863 -0.00012 -0.00006 -0.00002 -0.00008 0.56855 D22 0.07521 -0.00005 -0.00013 0.00003 -0.00010 0.07512 D23 2.14966 -0.00022 -0.00001 0.00005 0.00003 2.14969 D24 -2.74870 0.00000 -0.00004 0.00005 0.00000 -2.74870 D25 0.02178 -0.00005 0.00018 -0.00003 0.00014 0.02193 D26 -3.12409 -0.00001 0.00011 -0.00005 0.00007 -3.12402 D27 -3.13557 -0.00005 0.00018 0.00003 0.00021 -3.13536 D28 0.00174 -0.00001 0.00011 0.00002 0.00013 0.00187 D29 0.00010 0.00000 0.00002 0.00001 0.00002 0.00012 D30 3.13755 0.00003 -0.00004 -0.00001 -0.00004 3.13750 D31 -3.13739 -0.00003 0.00008 0.00002 0.00010 -3.13729 D32 0.00006 0.00000 0.00002 0.00001 0.00003 0.00009 D33 -0.02168 0.00005 -0.00018 0.00003 -0.00015 -0.02183 D34 3.13564 0.00004 -0.00018 -0.00003 -0.00021 3.13543 D35 3.12423 0.00002 -0.00012 0.00004 -0.00008 3.12414 D36 -0.00164 0.00001 -0.00012 -0.00002 -0.00014 -0.00178 D37 -0.89435 0.00026 0.00000 -0.00001 -0.00002 -0.89436 D38 1.00355 0.00002 0.00018 0.00004 0.00023 1.00377 D39 -2.67910 0.00024 0.00003 0.00000 0.00003 -2.67907 D40 -3.07811 0.00015 -0.00006 -0.00003 -0.00010 -3.07820 D41 -1.18021 -0.00009 0.00012 0.00002 0.00014 -1.18007 D42 1.42033 0.00013 -0.00004 -0.00002 -0.00006 1.42027 D43 1.29051 0.00012 0.00014 -0.00001 0.00013 1.29065 D44 -3.09478 -0.00012 0.00032 0.00005 0.00037 -3.09441 D45 -0.49424 0.00010 0.00017 0.00001 0.00017 -0.49406 D46 0.89435 -0.00026 0.00001 0.00002 0.00002 0.89438 D47 -1.00623 -0.00001 0.00011 0.00004 0.00015 -1.00608 D48 2.67948 -0.00024 0.00009 0.00003 0.00012 2.67960 D49 3.07807 -0.00015 0.00006 0.00004 0.00010 3.07817 D50 1.17749 0.00009 0.00017 0.00006 0.00022 1.17771 D51 -1.41999 -0.00013 0.00015 0.00005 0.00020 -1.41979 D52 -1.28877 -0.00012 -0.00012 0.00001 -0.00011 -1.28888 D53 3.09384 0.00012 -0.00002 0.00003 0.00001 3.09385 D54 0.49636 -0.00010 -0.00004 0.00003 -0.00001 0.49635 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-8.868081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.461 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3663 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3666 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3527 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4511 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3527 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,15) 2.4071 -DE/DX = 0.0048 ! ! R15 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,15) 2.4 -DE/DX = 0.0049 ! ! R18 R(8,17) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4225 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8078 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.1239 -DE/DX = 0.0004 ! ! A3 A(6,1,7) 121.3346 -DE/DX = -0.0003 ! ! A4 A(1,2,3) 117.8178 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 120.099 -DE/DX = 0.0004 ! ! A6 A(3,2,8) 121.3434 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5206 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 116.9734 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6543 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.7058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6395 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6546 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.6386 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.7063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.5225 -DE/DX = 0.0001 ! ! A17 A(1,6,12) 116.9702 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.5015 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.4998 -DE/DX = 0.0001 ! ! A20 A(1,7,15) 90.2711 -DE/DX = 0.0001 ! ! A21 A(1,7,16) 124.713 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 114.2705 -DE/DX = -0.0002 ! ! A23 A(13,7,16) 111.671 -DE/DX = 0.0 ! ! A24 A(15,7,16) 80.7581 -DE/DX = 0.0002 ! ! A25 A(2,8,14) 121.4836 -DE/DX = 0.0001 ! ! A26 A(2,8,15) 90.4223 -DE/DX = 0.0 ! ! A27 A(2,8,17) 124.6699 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 114.0613 -DE/DX = -0.0002 ! ! A29 A(14,8,17) 111.6659 -DE/DX = 0.0 ! ! A30 A(15,8,17) 81.0103 -DE/DX = 0.0002 ! ! A31 A(7,15,8) 72.3732 -DE/DX = -0.0009 ! ! A32 A(7,15,18) 113.8546 -DE/DX = 0.0001 ! ! A33 A(7,15,19) 106.2066 -DE/DX = 0.0003 ! ! A34 A(8,15,18) 113.7355 -DE/DX = 0.0001 ! ! A35 A(8,15,19) 106.1904 -DE/DX = 0.0003 ! ! A36 A(18,15,19) 129.7858 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0264 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3065 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) -170.2922 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.192 -DE/DX = -0.0001 ! ! D6 D(2,1,6,12) -179.6703 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.387 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) -9.4753 -DE/DX = 0.0001 ! ! D9 D(2,1,7,13) 165.6115 -DE/DX = 0.0002 ! ! D10 D(2,1,7,15) 46.5997 -DE/DX = 0.0004 ! ! D11 D(2,1,7,16) -32.3249 -DE/DX = 0.0001 ! ! D12 D(6,1,7,13) -4.3593 -DE/DX = 0.0001 ! ! D13 D(6,1,7,15) -123.3711 -DE/DX = 0.0002 ! ! D14 D(6,1,7,16) 157.7043 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.2302 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.634 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.3827 -DE/DX = -0.0001 ! ! D18 D(8,2,3,9) 9.4815 -DE/DX = -0.0001 ! ! D19 D(1,2,8,14) -165.6215 -DE/DX = -0.0002 ! ! D20 D(1,2,8,15) -46.7647 -DE/DX = -0.0003 ! ! D21 D(1,2,8,17) 32.5801 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 4.3094 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.1662 -DE/DX = -0.0002 ! ! D24 D(3,2,8,17) -157.489 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.2482 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.9969 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.6551 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0998 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0055 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7682 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7591 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0035 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.2422 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.6592 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.0049 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0937 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -51.2423 -DE/DX = 0.0003 ! ! D38 D(1,7,15,18) 57.4989 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) -153.5009 -DE/DX = 0.0002 ! ! D40 D(13,7,15,8) -176.3625 -DE/DX = 0.0002 ! ! D41 D(13,7,15,18) -67.6213 -DE/DX = -0.0001 ! ! D42 D(13,7,15,19) 81.3789 -DE/DX = 0.0001 ! ! D43 D(16,7,15,8) 73.9409 -DE/DX = 0.0001 ! ! D44 D(16,7,15,18) -177.3179 -DE/DX = -0.0001 ! ! D45 D(16,7,15,19) -28.3177 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 51.2427 -DE/DX = -0.0003 ! ! D47 D(2,8,15,18) -57.6526 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.5229 -DE/DX = -0.0002 ! ! D49 D(14,8,15,7) 176.3604 -DE/DX = -0.0002 ! ! D50 D(14,8,15,18) 67.4651 -DE/DX = 0.0001 ! ! D51 D(14,8,15,19) -81.3594 -DE/DX = -0.0001 ! ! D52 D(17,8,15,7) -73.8409 -DE/DX = -0.0001 ! ! D53 D(17,8,15,18) 177.2638 -DE/DX = 0.0001 ! ! D54 D(17,8,15,19) 28.4393 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476288 -0.783141 0.390630 2 6 0 0.476315 0.683995 0.391762 3 6 0 1.677463 1.366089 -0.083881 4 6 0 2.768148 0.676784 -0.490171 5 6 0 2.768347 -0.774315 -0.490991 6 6 0 1.677838 -1.464373 -0.085595 7 6 0 -0.680046 -1.469027 0.634138 8 6 0 -0.680546 1.369157 0.636190 9 1 0 1.660272 2.455956 -0.082892 10 1 0 3.671320 1.182572 -0.830289 11 1 0 3.671687 -1.279456 -0.831627 12 1 0 1.660952 -2.554241 -0.085771 13 1 0 -0.767208 -2.527581 0.416953 14 1 0 -0.767736 2.428131 0.420749 15 16 0 -1.862937 -0.043041 -0.902527 16 1 0 -1.474969 -1.127550 1.289836 17 1 0 -1.473426 1.027418 1.294486 18 8 0 -1.319877 -0.038273 -2.217273 19 8 0 -3.222668 -0.042270 -0.477897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467137 0.000000 3 C 2.507423 1.460905 0.000000 4 C 2.856539 2.455678 1.352703 0.000000 5 C 2.455783 2.856455 2.436616 1.451099 0.000000 6 C 1.461023 2.507392 2.830462 2.436597 1.352677 7 C 1.366325 2.455895 3.756499 4.214097 3.693232 8 C 2.455799 1.366571 2.465505 3.693447 4.214246 9 H 3.481062 2.183323 1.090004 2.135116 3.439336 10 H 3.944985 3.456884 2.136883 1.089598 2.181718 11 H 3.456996 3.944899 3.396316 2.181708 1.089598 12 H 2.183388 3.481032 3.920365 3.439323 2.135103 13 H 2.142439 3.444011 4.624707 4.856909 4.049501 14 H 3.443947 2.142548 2.713224 4.049625 4.857038 15 S 2.773441 2.770535 3.897468 4.704798 4.706689 16 H 2.175911 2.809936 4.247724 4.942477 4.615393 17 H 2.810064 2.175853 3.455820 4.615072 4.942349 18 O 3.253029 3.248853 3.937974 4.495123 4.498376 19 O 3.871112 3.868623 5.113708 6.033827 6.035589 6 7 8 9 10 6 C 0.000000 7 C 2.465290 0.000000 8 C 3.756572 2.838185 0.000000 9 H 3.920369 4.625659 2.679112 0.000000 10 H 3.396301 5.301879 4.596097 2.494880 0.000000 11 H 2.136866 4.595867 5.302034 4.308097 2.462028 12 H 1.090000 2.678849 4.625678 5.010199 4.308093 13 H 2.713156 1.084115 3.903863 5.565802 5.917887 14 H 4.624803 3.903981 1.084179 2.479849 4.777210 15 S 3.901878 2.407074 2.400000 4.396565 5.668805 16 H 3.456219 1.085563 2.700353 4.955364 6.026266 17 H 4.247835 2.701434 1.085725 3.709172 5.568407 18 O 3.945138 3.253765 3.245282 4.433740 5.322240 19 O 5.117738 3.120446 3.113792 5.499115 7.010813 11 12 13 14 15 11 H 0.000000 12 H 2.494882 0.000000 13 H 4.777087 2.479799 0.000000 14 H 5.918034 5.565889 4.955714 0.000000 15 S 5.671491 4.403523 3.019038 3.009520 0.000000 16 H 5.568819 3.709682 1.795254 3.728050 2.476517 17 H 6.026127 4.955574 3.729186 1.795387 2.474766 18 O 5.326938 4.445081 3.666231 3.653378 1.422495 19 O 7.013408 5.505771 3.606496 3.596823 1.424493 16 17 18 19 16 H 0.000000 17 H 2.154973 0.000000 18 O 3.675649 3.673108 0.000000 19 O 2.712410 2.710244 2.577995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652270 0.737913 -0.653281 2 6 0 0.649599 -0.729205 -0.660176 3 6 0 1.793620 -1.415841 -0.065203 4 6 0 2.837598 -0.730579 0.454730 5 6 0 2.840497 0.720503 0.461275 6 6 0 1.799247 1.414586 -0.052324 7 6 0 -0.471249 1.427375 -1.012710 8 6 0 -0.476979 -1.410772 -1.025968 9 1 0 1.774533 -2.505655 -0.072258 10 1 0 3.699647 -1.239718 0.884697 11 1 0 3.704598 1.222281 0.895752 12 1 0 1.784525 2.504482 -0.049613 13 1 0 -0.578437 2.485315 -0.801573 14 1 0 -0.588078 -2.470335 -0.824900 15 16 0 -1.809887 -0.001564 0.387357 16 1 0 -1.194523 1.090179 -1.748658 17 1 0 -1.196642 -1.064755 -1.761601 18 8 0 -1.406143 -0.012473 1.751309 19 8 0 -3.118237 0.002392 -0.176013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744407 0.7024617 0.6578549 ********************************************************************** 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 -- -1.17792 -1.10886 -1.09302 -1.03210 -0.99882 Alpha occ. eigenvalues -- -0.91175 -0.85760 -0.78175 -0.73633 -0.73061 Alpha occ. eigenvalues -- -0.64129 -0.62064 -0.60255 -0.55263 -0.55238 Alpha occ. eigenvalues -- -0.54179 -0.53772 -0.53231 -0.52064 -0.51061 Alpha occ. eigenvalues -- -0.48248 -0.46642 -0.44268 -0.43352 -0.43040 Alpha occ. eigenvalues -- -0.41480 -0.40155 -0.33029 -0.32972 Alpha virt. eigenvalues -- -0.05258 -0.01500 0.01766 0.02745 0.04314 Alpha virt. eigenvalues -- 0.08165 0.10376 0.12918 0.13315 0.14624 Alpha virt. eigenvalues -- 0.15846 0.17102 0.17733 0.18398 0.19710 Alpha virt. eigenvalues -- 0.19770 0.20264 0.20415 0.20839 0.21372 Alpha virt. eigenvalues -- 0.21489 0.21494 0.22093 0.29317 0.29783 Alpha virt. eigenvalues -- 0.30444 0.30786 0.34163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124116 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124381 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173485 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.404776 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844185 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834360 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834253 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.713043 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823764 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823559 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630718 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.659693 Mulliken charges: 1 1 C 0.056331 2 C 0.056770 3 C -0.173679 4 C -0.124116 5 C -0.124381 6 C -0.173485 7 C -0.404776 8 C -0.405713 9 H 0.155854 10 H 0.150377 11 H 0.150391 12 H 0.155815 13 H 0.165640 14 H 0.165747 15 S 1.286957 16 H 0.176236 17 H 0.176441 18 O -0.630718 19 O -0.659693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056331 2 C 0.056770 3 C -0.017825 4 C 0.026261 5 C 0.026011 6 C -0.017670 7 C -0.062900 8 C -0.063525 15 S 1.286957 18 O -0.630718 19 O -0.659693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2697 Y= 0.0174 Z= -1.9148 Tot= 3.7891 N-N= 3.375259057435D+02 E-N=-6.031613417737D+02 KE=-3.433686644087D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,0.4762876592,-0.7831412298 ,0.3906298548|C,0.4763147729,0.6839953604,0.3917622357|C,1.6774628769, 1.366088621,-0.0838811618|C,2.7681475562,0.6767835071,-0.4901710455|C, 2.768347356,-0.7743154446,-0.4909911506|C,1.6778379396,-1.4643726458,- 0.0855947185|C,-0.6800463385,-1.4690269126,0.6341383448|C,-0.680545557 4,1.3691568539,0.636189891|H,1.6602719974,2.4559564982,-0.0828918154|H ,3.6713203371,1.1825724002,-0.8302885107|H,3.6716874587,-1.279455636,- 0.8316272937|H,1.6609521549,-2.5542414599,-0.085770803|H,-0.7672080275 ,-2.5275814646,0.4169528003|H,-0.7677358791,2.4281310562,0.4207488784| S,-1.8629367261,-0.0430405204,-0.9025270421|H,-1.4749685638,-1.1275502 909,1.2898358645|H,-1.4734255965,1.0274175538,1.2944861501|O,-1.319877 3448,-0.0382727316,-2.217273092|O,-3.2226683353,-0.0422695946,-0.47789 71564||Version=EM64W-G09RevD.01|State=1-A|HF=0.0036179|RMSD=4.592e-009 |RMSF=1.472e-003|Dipole=1.2013128,-0.0063484,0.8827136|PG=C01 [X(C8H8O 2S1)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:48:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4762876592,-0.7831412298,0.3906298548 C,0,0.4763147729,0.6839953604,0.3917622357 C,0,1.6774628769,1.366088621,-0.0838811618 C,0,2.7681475562,0.6767835071,-0.4901710455 C,0,2.768347356,-0.7743154446,-0.4909911506 C,0,1.6778379396,-1.4643726458,-0.0855947185 C,0,-0.6800463385,-1.4690269126,0.6341383448 C,0,-0.6805455574,1.3691568539,0.636189891 H,0,1.6602719974,2.4559564982,-0.0828918154 H,0,3.6713203371,1.1825724002,-0.8302885107 H,0,3.6716874587,-1.279455636,-0.8316272937 H,0,1.6609521549,-2.5542414599,-0.085770803 H,0,-0.7672080275,-2.5275814646,0.4169528003 H,0,-0.7677358791,2.4281310562,0.4207488784 S,0,-1.8629367261,-0.0430405204,-0.9025270421 H,0,-1.4749685638,-1.1275502909,1.2898358645 H,0,-1.4734255965,1.0274175538,1.2944861501 O,0,-1.3198773448,-0.0382727316,-2.217273092 O,0,-3.2226683353,-0.0422695946,-0.4778971564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.461 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3663 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3666 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3527 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4511 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4071 frozen, calculate D2E/DX2 analyt! ! R15 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R18 R(8,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4225 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1239 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3346 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8178 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.099 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3434 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5206 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9734 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5002 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6543 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7058 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6395 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6546 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6386 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5225 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9702 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5015 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4998 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.2711 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.713 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.2705 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.671 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 80.7581 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 121.4836 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 90.4223 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 124.6699 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 114.0613 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 111.6659 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 81.0103 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 72.3732 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 113.8546 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 106.2066 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 113.7355 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 106.1904 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 129.7858 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0264 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3065 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2922 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0121 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.192 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6703 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.387 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.4753 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.6115 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5997 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -32.3249 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.3593 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3711 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 157.7043 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2302 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.634 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3827 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.4815 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.6215 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.7647 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 32.5801 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.3094 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.1662 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -157.489 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2482 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9969 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6551 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0998 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0055 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7682 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7591 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0035 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2422 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6592 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0049 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0937 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.2423 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,18) 57.4989 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,19) -153.5009 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -176.3625 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,18) -67.6213 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,19) 81.3789 calculate D2E/DX2 analytically ! ! D43 D(16,7,15,8) 73.9409 calculate D2E/DX2 analytically ! ! D44 D(16,7,15,18) -177.3179 calculate D2E/DX2 analytically ! ! D45 D(16,7,15,19) -28.3177 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 51.2427 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -57.6526 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 153.5229 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.3604 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,18) 67.4651 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,19) -81.3594 calculate D2E/DX2 analytically ! ! D52 D(17,8,15,7) -73.8409 calculate D2E/DX2 analytically ! ! D53 D(17,8,15,18) 177.2638 calculate D2E/DX2 analytically ! ! D54 D(17,8,15,19) 28.4393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476288 -0.783141 0.390630 2 6 0 0.476315 0.683995 0.391762 3 6 0 1.677463 1.366089 -0.083881 4 6 0 2.768148 0.676784 -0.490171 5 6 0 2.768347 -0.774315 -0.490991 6 6 0 1.677838 -1.464373 -0.085595 7 6 0 -0.680046 -1.469027 0.634138 8 6 0 -0.680546 1.369157 0.636190 9 1 0 1.660272 2.455956 -0.082892 10 1 0 3.671320 1.182572 -0.830289 11 1 0 3.671687 -1.279456 -0.831627 12 1 0 1.660952 -2.554241 -0.085771 13 1 0 -0.767208 -2.527581 0.416953 14 1 0 -0.767736 2.428131 0.420749 15 16 0 -1.862937 -0.043041 -0.902527 16 1 0 -1.474969 -1.127550 1.289836 17 1 0 -1.473426 1.027418 1.294486 18 8 0 -1.319877 -0.038273 -2.217273 19 8 0 -3.222668 -0.042270 -0.477897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467137 0.000000 3 C 2.507423 1.460905 0.000000 4 C 2.856539 2.455678 1.352703 0.000000 5 C 2.455783 2.856455 2.436616 1.451099 0.000000 6 C 1.461023 2.507392 2.830462 2.436597 1.352677 7 C 1.366325 2.455895 3.756499 4.214097 3.693232 8 C 2.455799 1.366571 2.465505 3.693447 4.214246 9 H 3.481062 2.183323 1.090004 2.135116 3.439336 10 H 3.944985 3.456884 2.136883 1.089598 2.181718 11 H 3.456996 3.944899 3.396316 2.181708 1.089598 12 H 2.183388 3.481032 3.920365 3.439323 2.135103 13 H 2.142439 3.444011 4.624707 4.856909 4.049501 14 H 3.443947 2.142548 2.713224 4.049625 4.857038 15 S 2.773441 2.770535 3.897468 4.704798 4.706689 16 H 2.175911 2.809936 4.247724 4.942477 4.615393 17 H 2.810064 2.175853 3.455820 4.615072 4.942349 18 O 3.253029 3.248853 3.937974 4.495123 4.498376 19 O 3.871112 3.868623 5.113708 6.033827 6.035589 6 7 8 9 10 6 C 0.000000 7 C 2.465290 0.000000 8 C 3.756572 2.838185 0.000000 9 H 3.920369 4.625659 2.679112 0.000000 10 H 3.396301 5.301879 4.596097 2.494880 0.000000 11 H 2.136866 4.595867 5.302034 4.308097 2.462028 12 H 1.090000 2.678849 4.625678 5.010199 4.308093 13 H 2.713156 1.084115 3.903863 5.565802 5.917887 14 H 4.624803 3.903981 1.084179 2.479849 4.777210 15 S 3.901878 2.407074 2.400000 4.396565 5.668805 16 H 3.456219 1.085563 2.700353 4.955364 6.026266 17 H 4.247835 2.701434 1.085725 3.709172 5.568407 18 O 3.945138 3.253765 3.245282 4.433740 5.322240 19 O 5.117738 3.120446 3.113792 5.499115 7.010813 11 12 13 14 15 11 H 0.000000 12 H 2.494882 0.000000 13 H 4.777087 2.479799 0.000000 14 H 5.918034 5.565889 4.955714 0.000000 15 S 5.671491 4.403523 3.019038 3.009520 0.000000 16 H 5.568819 3.709682 1.795254 3.728050 2.476517 17 H 6.026127 4.955574 3.729186 1.795387 2.474766 18 O 5.326938 4.445081 3.666231 3.653378 1.422495 19 O 7.013408 5.505771 3.606496 3.596823 1.424493 16 17 18 19 16 H 0.000000 17 H 2.154973 0.000000 18 O 3.675649 3.673108 0.000000 19 O 2.712410 2.710244 2.577995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652270 0.737913 -0.653281 2 6 0 0.649599 -0.729205 -0.660176 3 6 0 1.793620 -1.415841 -0.065203 4 6 0 2.837598 -0.730579 0.454730 5 6 0 2.840497 0.720503 0.461275 6 6 0 1.799247 1.414586 -0.052324 7 6 0 -0.471249 1.427375 -1.012710 8 6 0 -0.476979 -1.410772 -1.025968 9 1 0 1.774533 -2.505655 -0.072258 10 1 0 3.699647 -1.239718 0.884697 11 1 0 3.704598 1.222281 0.895752 12 1 0 1.784525 2.504482 -0.049613 13 1 0 -0.578437 2.485315 -0.801573 14 1 0 -0.588078 -2.470335 -0.824900 15 16 0 -1.809887 -0.001564 0.387357 16 1 0 -1.194523 1.090179 -1.748658 17 1 0 -1.196642 -1.064755 -1.761601 18 8 0 -1.406143 -0.012473 1.751309 19 8 0 -3.118237 0.002392 -0.176013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744407 0.7024617 0.6578549 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 337.5259057435 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.361791874502E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0001 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=3.21D-01 Max=4.54D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.63D-02 Max=9.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.36D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.53D-04 Max=2.61D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.88D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.45D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=4.50D-06 Max=3.19D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=8.55D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.21D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=6.86D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.03D-09 Max=1.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.97 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 -- -1.17792 -1.10886 -1.09302 -1.03210 -0.99882 Alpha occ. eigenvalues -- -0.91175 -0.85760 -0.78175 -0.73633 -0.73061 Alpha occ. eigenvalues -- -0.64129 -0.62064 -0.60255 -0.55263 -0.55238 Alpha occ. eigenvalues -- -0.54179 -0.53772 -0.53231 -0.52064 -0.51061 Alpha occ. eigenvalues -- -0.48248 -0.46642 -0.44268 -0.43352 -0.43040 Alpha occ. eigenvalues -- -0.41480 -0.40155 -0.33029 -0.32972 Alpha virt. eigenvalues -- -0.05258 -0.01500 0.01766 0.02745 0.04314 Alpha virt. eigenvalues -- 0.08165 0.10376 0.12918 0.13315 0.14624 Alpha virt. eigenvalues -- 0.15846 0.17102 0.17733 0.18398 0.19710 Alpha virt. eigenvalues -- 0.19770 0.20264 0.20415 0.20839 0.21372 Alpha virt. eigenvalues -- 0.21489 0.21494 0.22093 0.29317 0.29783 Alpha virt. eigenvalues -- 0.30444 0.30786 0.34163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124116 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124381 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173485 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.404776 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844185 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834360 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834253 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.713043 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823764 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823559 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630718 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.659693 Mulliken charges: 1 1 C 0.056331 2 C 0.056770 3 C -0.173679 4 C -0.124116 5 C -0.124381 6 C -0.173485 7 C -0.404776 8 C -0.405713 9 H 0.155854 10 H 0.150377 11 H 0.150391 12 H 0.155815 13 H 0.165640 14 H 0.165747 15 S 1.286957 16 H 0.176236 17 H 0.176441 18 O -0.630718 19 O -0.659693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056331 2 C 0.056770 3 C -0.017825 4 C 0.026261 5 C 0.026011 6 C -0.017670 7 C -0.062900 8 C -0.063525 15 S 1.286957 18 O -0.630718 19 O -0.659693 APT charges: 1 1 C -0.044664 2 C -0.044795 3 C -0.181320 4 C -0.151696 5 C -0.152047 6 C -0.180892 7 C -0.328203 8 C -0.330420 9 H 0.179119 10 H 0.189467 11 H 0.189445 12 H 0.179197 13 H 0.223888 14 H 0.224114 15 S 1.627332 16 H 0.135565 17 H 0.135994 18 O -0.762860 19 O -0.907241 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044664 2 C -0.044795 3 C -0.002200 4 C 0.037772 5 C 0.037397 6 C -0.001695 7 C 0.031250 8 C 0.029688 15 S 1.627332 18 O -0.762860 19 O -0.907241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2697 Y= 0.0174 Z= -1.9148 Tot= 3.7891 N-N= 3.375259057435D+02 E-N=-6.031613417729D+02 KE=-3.433686644137D+01 Exact polarizability: 153.798 0.005 106.465 24.319 -0.035 60.652 Approx polarizability: 125.380 -0.219 80.066 31.345 -0.051 56.424 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 --- -362.6522 -32.9546 -18.5902 -14.5328 -0.0177 -0.0088 Low frequencies --- 0.0411 70.1176 70.6037 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.5088839 93.1730089 30.3177215 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 -- -362.6522 70.0747 70.5412 Red. masses -- 5.6269 6.7532 6.9329 Frc consts -- 0.4360 0.0195 0.0203 IR Inten -- 5.5973 2.6242 2.7484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 0.00 0.03 -0.12 2 6 -0.03 -0.04 -0.03 0.01 -0.03 -0.11 -0.04 0.03 -0.03 3 6 0.02 -0.01 0.02 0.02 -0.04 -0.15 -0.15 0.03 0.16 4 6 -0.01 -0.02 0.01 -0.07 -0.04 0.03 -0.18 0.03 0.24 5 6 -0.01 0.02 0.01 -0.17 -0.04 0.22 -0.09 0.03 0.06 6 6 0.02 0.01 0.02 -0.15 -0.04 0.18 0.00 0.03 -0.13 7 6 0.21 0.15 -0.24 -0.05 -0.06 -0.05 0.01 0.04 -0.14 8 6 0.21 -0.15 -0.25 0.02 -0.04 -0.13 -0.05 0.06 -0.07 9 1 0.01 -0.01 0.02 0.11 -0.04 -0.31 -0.20 0.03 0.26 10 1 0.00 0.01 0.02 -0.06 -0.03 0.03 -0.28 0.03 0.42 11 1 0.00 -0.01 0.02 -0.26 -0.03 0.40 -0.10 0.03 0.09 12 1 0.02 0.01 0.02 -0.21 -0.04 0.30 0.08 0.04 -0.27 13 1 0.29 0.19 -0.43 -0.11 -0.07 -0.01 0.04 0.05 -0.19 14 1 0.29 -0.19 -0.43 0.05 -0.06 -0.19 -0.10 0.07 -0.04 15 16 -0.15 0.00 0.17 0.06 0.02 -0.03 0.07 -0.02 -0.03 16 1 -0.10 -0.02 0.15 0.03 -0.05 -0.13 -0.03 0.01 -0.08 17 1 -0.10 0.02 0.14 -0.03 -0.01 -0.06 0.02 0.06 -0.15 18 8 0.01 0.00 0.09 0.24 0.34 -0.07 0.29 -0.30 -0.09 19 8 -0.03 0.00 -0.03 -0.01 -0.12 0.15 -0.01 0.10 0.18 4 5 6 A A A Frequencies -- 88.7752 137.4198 152.7360 Red. masses -- 6.3941 11.0354 4.7291 Frc consts -- 0.0297 0.1228 0.0650 IR Inten -- 4.6014 4.0250 29.9504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 0.05 0.00 0.16 0.03 0.01 -0.04 2 6 0.05 -0.09 -0.01 0.05 0.00 0.16 -0.03 0.01 0.04 3 6 0.15 -0.01 -0.09 0.08 0.00 0.11 0.04 0.00 -0.11 4 6 0.08 0.07 -0.06 0.19 0.00 -0.09 0.04 -0.01 -0.10 5 6 -0.09 0.07 0.07 0.18 0.00 -0.09 -0.04 -0.01 0.10 6 6 -0.15 -0.01 0.09 0.08 0.00 0.11 -0.04 0.00 0.11 7 6 -0.08 -0.17 -0.06 0.09 0.00 0.05 0.11 0.04 -0.24 8 6 0.08 -0.17 0.05 0.09 -0.01 0.05 -0.11 0.04 0.24 9 1 0.28 -0.01 -0.18 0.05 0.00 0.19 0.09 0.00 -0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.22 0.11 -0.02 -0.24 11 1 -0.16 0.14 0.14 0.25 0.00 -0.22 -0.11 -0.02 0.24 12 1 -0.28 -0.01 0.18 0.04 0.00 0.19 -0.09 0.00 0.23 13 1 -0.16 -0.17 -0.09 0.09 0.01 0.03 0.14 0.07 -0.38 14 1 0.16 -0.17 0.08 0.09 -0.01 0.03 -0.14 0.06 0.38 15 16 0.00 0.00 0.00 -0.23 0.00 -0.17 0.00 0.14 0.00 16 1 0.00 -0.22 -0.12 0.16 0.00 -0.01 0.12 -0.06 -0.20 17 1 0.00 -0.22 0.11 0.16 -0.01 -0.01 -0.12 -0.06 0.20 18 8 0.00 -0.12 0.00 0.18 0.00 -0.28 0.00 -0.18 0.00 19 8 0.00 0.45 0.00 -0.41 0.00 0.28 0.00 -0.16 0.00 7 8 9 A A A Frequencies -- 218.7697 230.2669 280.2127 Red. masses -- 5.2226 9.0064 4.0962 Frc consts -- 0.1473 0.2814 0.1895 IR Inten -- 4.9928 53.9423 31.6206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 -0.04 -0.10 0.04 0.03 -0.01 0.02 2 6 -0.13 -0.01 0.16 0.05 -0.10 -0.05 0.03 0.01 0.01 3 6 -0.14 -0.01 0.18 0.05 -0.04 0.05 -0.05 -0.01 0.11 4 6 0.02 0.00 -0.15 0.00 0.02 0.08 0.04 0.00 -0.06 5 6 0.02 0.00 -0.15 0.00 0.02 -0.07 0.04 0.00 -0.06 6 6 -0.14 0.00 0.18 -0.04 -0.04 -0.06 -0.05 0.01 0.11 7 6 -0.04 0.04 -0.02 -0.15 -0.15 0.22 0.01 -0.12 -0.17 8 6 -0.03 -0.05 -0.03 0.16 -0.14 -0.22 0.01 0.12 -0.17 9 1 -0.23 -0.01 0.37 0.07 -0.04 0.12 -0.13 -0.01 0.28 10 1 0.11 0.01 -0.32 -0.04 0.06 0.20 0.07 0.00 -0.12 11 1 0.11 0.00 -0.33 0.03 0.06 -0.18 0.07 0.00 -0.12 12 1 -0.23 0.00 0.37 -0.05 -0.04 -0.14 -0.13 0.01 0.28 13 1 -0.01 0.07 -0.11 -0.21 -0.18 0.38 -0.11 -0.11 -0.30 14 1 0.00 -0.07 -0.12 0.21 -0.17 -0.37 -0.11 0.11 -0.30 15 16 0.05 0.01 0.00 0.00 0.38 0.00 0.10 0.00 -0.03 16 1 -0.02 0.02 -0.03 -0.02 -0.05 0.02 0.15 -0.25 -0.26 17 1 -0.02 -0.02 -0.03 0.02 -0.05 -0.02 0.15 0.26 -0.26 18 8 0.21 0.00 -0.06 -0.01 -0.18 0.00 -0.21 0.00 0.08 19 8 0.14 0.00 -0.18 0.00 -0.17 0.00 -0.01 0.00 0.19 10 11 12 A A A Frequencies -- 356.6242 407.7891 438.3314 Red. masses -- 3.5369 2.5029 2.6668 Frc consts -- 0.2650 0.2452 0.3019 IR Inten -- 39.2192 0.5766 1.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.03 0.13 0.06 -0.01 -0.11 0.07 2 6 -0.05 0.00 -0.03 0.03 0.13 -0.06 0.01 -0.11 -0.07 3 6 -0.05 0.02 0.02 -0.03 0.02 -0.09 0.08 -0.01 -0.09 4 6 -0.03 0.00 -0.02 -0.07 -0.08 0.10 -0.07 0.07 0.13 5 6 -0.03 0.00 -0.02 0.07 -0.08 -0.10 0.07 0.08 -0.13 6 6 -0.05 -0.02 0.02 0.03 0.02 0.09 -0.08 -0.01 0.09 7 6 0.07 0.23 0.04 -0.10 -0.04 -0.08 0.12 0.03 -0.01 8 6 0.07 -0.23 0.04 0.10 -0.04 0.08 -0.12 0.03 0.01 9 1 -0.07 0.02 0.07 -0.11 0.02 -0.15 0.21 -0.01 -0.13 10 1 -0.03 -0.01 -0.03 -0.21 -0.13 0.33 -0.21 0.10 0.46 11 1 -0.03 0.01 -0.03 0.21 -0.13 -0.33 0.22 0.11 -0.46 12 1 -0.07 -0.02 0.07 0.11 0.02 0.15 -0.20 -0.01 0.12 13 1 0.29 0.23 0.18 -0.33 -0.05 -0.16 0.24 0.04 0.05 14 1 0.29 -0.23 0.18 0.33 -0.05 0.16 -0.24 0.04 -0.05 15 16 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.06 0.46 0.08 0.07 -0.25 -0.15 0.10 0.16 -0.04 17 1 -0.06 -0.46 0.07 -0.07 -0.25 0.15 -0.09 0.16 0.04 18 8 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 443.1181 482.2809 556.8265 Red. masses -- 2.8714 4.7593 6.8007 Frc consts -- 0.3322 0.6522 1.2424 IR Inten -- 43.1344 0.2388 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.22 0.17 -0.02 0.09 -0.16 -0.02 -0.06 2 6 -0.10 0.00 0.22 -0.18 -0.02 -0.08 -0.16 0.02 -0.06 3 6 0.05 -0.02 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.02 4 6 -0.03 0.00 0.03 -0.14 0.12 -0.10 0.25 0.02 0.13 5 6 -0.03 0.00 0.04 0.14 0.12 0.10 0.25 -0.02 0.13 6 6 0.05 0.02 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 -0.01 0.01 -0.04 0.11 -0.17 0.05 -0.14 0.05 -0.08 8 6 0.00 -0.01 -0.04 -0.12 -0.17 -0.06 -0.14 -0.04 -0.08 9 1 0.24 -0.02 -0.48 -0.08 0.10 0.01 0.06 0.33 -0.03 10 1 0.02 0.01 -0.05 -0.17 -0.03 -0.19 0.14 -0.20 0.05 11 1 0.02 -0.01 -0.04 0.17 -0.03 0.18 0.14 0.20 0.06 12 1 0.25 0.03 -0.49 0.09 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.07 -0.32 -0.10 -0.19 0.00 -0.13 0.05 -0.09 14 1 0.05 -0.07 -0.32 0.10 -0.19 -0.01 -0.13 -0.05 -0.09 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.11 0.00 0.27 -0.35 -0.03 -0.15 0.05 -0.08 17 1 0.01 0.11 0.00 -0.27 -0.35 0.03 -0.15 -0.05 -0.08 18 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 707.5833 718.4484 732.5755 Red. masses -- 2.9296 1.1236 1.0997 Frc consts -- 0.8642 0.3417 0.3477 IR Inten -- 0.0237 3.4418 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.25 0.00 0.00 0.00 -0.02 0.00 0.04 2 6 0.12 -0.03 -0.25 -0.01 0.00 0.02 0.02 0.00 -0.04 3 6 0.00 -0.02 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.01 0.01 0.01 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.01 7 6 0.02 0.04 -0.04 0.02 0.02 -0.05 -0.02 -0.01 0.03 8 6 -0.02 0.04 0.04 0.02 -0.02 -0.04 0.02 -0.01 -0.04 9 1 -0.21 -0.01 0.51 0.10 0.00 -0.23 0.01 0.00 -0.04 10 1 0.06 0.03 -0.07 0.09 0.00 -0.20 -0.01 -0.01 -0.02 11 1 -0.05 0.03 0.06 0.09 0.00 -0.20 0.03 -0.01 -0.01 12 1 0.22 -0.01 -0.53 0.09 0.00 -0.22 0.00 0.00 0.01 13 1 -0.06 0.03 -0.05 -0.21 -0.10 0.42 0.21 0.11 -0.44 14 1 0.05 0.03 0.08 -0.18 0.08 0.35 -0.24 0.12 0.49 15 16 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 16 1 0.21 -0.01 -0.21 0.29 0.14 -0.34 -0.25 -0.14 0.32 17 1 -0.19 -0.02 0.18 0.25 -0.11 -0.30 0.29 -0.16 -0.36 18 8 0.00 0.00 0.00 0.01 0.00 0.02 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 19 20 21 A A A Frequencies -- 813.5643 819.6650 854.2081 Red. masses -- 1.2648 5.6370 2.9326 Frc consts -- 0.4932 2.2314 1.2608 IR Inten -- 70.5511 2.6302 6.8451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.11 0.01 0.06 0.03 -0.14 0.05 2 6 0.02 0.01 -0.05 -0.11 0.01 -0.06 0.03 0.14 0.06 3 6 -0.03 0.01 0.06 0.06 0.22 0.03 -0.09 0.15 -0.06 4 6 -0.02 0.00 0.05 0.27 -0.16 0.14 -0.05 0.02 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.14 -0.05 -0.02 -0.04 6 6 -0.03 -0.01 0.06 -0.06 0.22 -0.03 -0.10 -0.15 -0.06 7 6 0.00 -0.03 0.02 0.13 -0.05 0.08 0.11 -0.11 0.03 8 6 0.00 0.03 0.02 -0.13 -0.05 -0.08 0.11 0.11 0.03 9 1 0.12 0.01 -0.26 -0.06 0.20 -0.07 -0.22 0.14 -0.08 10 1 0.24 0.00 -0.49 0.29 -0.05 0.15 -0.17 -0.10 0.04 11 1 0.24 0.01 -0.49 -0.29 -0.05 -0.14 -0.17 0.10 0.04 12 1 0.12 0.00 -0.26 0.06 0.20 0.08 -0.22 -0.14 -0.08 13 1 0.15 0.02 -0.12 0.06 -0.03 -0.10 0.50 -0.06 0.02 14 1 0.15 -0.02 -0.12 -0.06 -0.03 0.10 0.50 0.05 0.02 15 16 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 -0.18 -0.02 0.19 0.21 -0.25 0.08 0.13 0.14 -0.08 17 1 -0.18 0.02 0.19 -0.21 -0.25 -0.09 0.13 -0.14 -0.08 18 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.8215 944.5850 954.0508 Red. masses -- 1.4836 1.5210 1.6131 Frc consts -- 0.6999 0.7996 0.8651 IR Inten -- 1.0216 5.7288 6.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 0.01 0.02 -0.03 5 6 0.03 0.01 -0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 0.03 -0.02 -0.10 0.02 0.06 0.05 -0.04 -0.09 -0.01 7 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 -0.04 0.08 -0.07 9 1 0.28 -0.02 -0.48 0.13 -0.06 -0.15 0.05 -0.08 0.12 10 1 0.17 0.04 -0.31 -0.03 0.04 0.22 -0.02 0.14 0.18 11 1 -0.17 0.03 0.31 -0.03 -0.04 0.21 0.02 0.14 -0.19 12 1 -0.28 -0.03 0.48 0.13 0.06 -0.15 -0.06 -0.08 -0.11 13 1 -0.10 0.02 -0.06 0.30 -0.05 0.22 -0.32 0.06 -0.23 14 1 0.10 0.02 0.06 0.31 0.05 0.22 0.32 0.06 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.08 -0.08 -0.29 0.40 0.00 0.28 -0.40 0.00 17 1 -0.14 -0.09 0.07 -0.29 -0.40 -0.01 -0.28 -0.39 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.3807 977.8639 985.8116 Red. masses -- 1.6078 4.2549 1.6940 Frc consts -- 0.8719 2.3971 0.9699 IR Inten -- 8.4519 194.3948 0.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.02 -0.04 -0.01 0.00 0.02 2 6 -0.01 0.01 0.02 0.03 -0.02 -0.04 0.01 0.00 -0.02 3 6 0.06 -0.03 -0.09 -0.03 0.00 0.06 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.01 0.01 -0.03 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.01 -0.01 -0.03 -0.06 0.00 0.13 6 6 0.06 0.03 -0.09 -0.03 0.00 0.06 0.05 0.01 -0.08 7 6 -0.03 -0.01 -0.02 -0.02 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.03 0.01 -0.02 -0.02 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.20 -0.02 0.45 0.16 0.00 -0.26 0.15 0.01 -0.33 10 1 0.20 0.02 -0.33 -0.07 0.01 0.14 -0.27 -0.02 0.50 11 1 0.20 -0.02 -0.33 -0.07 -0.01 0.14 0.27 -0.02 -0.51 12 1 -0.20 0.02 0.46 0.16 0.00 -0.26 -0.15 0.01 0.33 13 1 0.15 0.01 0.01 0.04 0.14 -0.39 0.05 0.00 0.02 14 1 0.15 -0.01 0.01 0.04 -0.13 -0.40 -0.05 0.00 -0.02 15 16 0.01 0.00 -0.01 0.07 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.20 -0.13 0.24 -0.05 -0.19 -0.02 0.06 -0.03 17 1 0.00 -0.19 -0.13 0.25 0.05 -0.19 0.02 0.06 0.03 18 8 0.03 0.00 0.07 0.10 0.00 0.28 0.00 0.00 0.00 19 8 -0.05 0.00 -0.03 -0.26 0.00 -0.14 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1036.7706 1052.8352 1101.2133 Red. masses -- 1.4633 1.2095 1.8240 Frc consts -- 0.9267 0.7899 1.3032 IR Inten -- 35.8671 1.4953 2.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 6 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 6 0.07 -0.01 -0.05 -0.06 -0.02 0.06 -0.01 -0.01 -0.01 8 6 0.07 0.01 -0.05 0.06 -0.02 -0.06 -0.01 0.01 -0.01 9 1 -0.07 0.03 0.04 -0.03 0.01 0.01 0.53 0.06 0.28 10 1 -0.02 -0.04 -0.03 -0.01 -0.03 -0.02 0.02 0.32 0.01 11 1 -0.02 0.04 -0.03 0.01 -0.03 0.02 0.02 -0.32 0.01 12 1 -0.07 -0.03 0.04 0.03 0.01 -0.01 0.53 -0.06 0.28 13 1 -0.26 -0.13 0.36 0.29 0.10 -0.31 0.05 -0.01 0.03 14 1 -0.25 0.12 0.35 -0.29 0.10 0.32 0.05 0.01 0.03 15 16 0.04 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.30 -0.18 0.39 0.31 0.20 -0.40 -0.04 0.03 0.01 17 1 -0.29 0.18 0.38 -0.32 0.20 0.40 -0.04 -0.03 0.01 18 8 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1164.2995 1193.4479 1227.3066 Red. masses -- 1.3655 1.0581 17.5041 Frc consts -- 1.0906 0.8879 15.5345 IR Inten -- 11.7511 2.1510 218.9413 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 8 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 9 1 -0.29 -0.05 -0.15 -0.26 0.02 -0.13 0.01 -0.01 0.02 10 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.00 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.00 12 1 0.29 -0.06 0.15 -0.26 -0.02 -0.13 0.02 0.01 0.02 13 1 0.18 -0.03 0.07 -0.03 0.00 0.00 0.08 0.02 -0.02 14 1 -0.18 -0.03 -0.07 -0.03 0.00 0.00 0.08 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 -0.03 0.06 0.00 0.01 -0.04 0.01 0.14 0.10 -0.21 17 1 0.03 0.06 0.00 0.01 0.04 0.01 0.14 -0.10 -0.21 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 -0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.21 34 35 36 A A A Frequencies -- 1267.9838 1306.4430 1317.1969 Red. masses -- 1.3323 1.1560 1.1636 Frc consts -- 1.2621 1.1625 1.1895 IR Inten -- 0.0343 12.8920 46.4565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 0.01 -0.05 0.00 0.05 0.01 0.02 2 6 0.05 -0.09 0.03 -0.01 -0.05 0.00 0.05 -0.02 0.02 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 -0.01 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.00 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.04 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.02 0.01 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 9 1 -0.61 0.04 -0.30 0.02 0.02 0.01 -0.17 0.02 -0.09 10 1 -0.04 -0.05 -0.02 0.11 0.22 0.05 -0.04 -0.03 -0.02 11 1 0.04 -0.05 0.02 -0.11 0.22 -0.05 -0.05 0.04 -0.02 12 1 0.61 0.04 0.30 -0.02 0.02 -0.01 -0.17 -0.02 -0.09 13 1 -0.08 0.02 -0.01 -0.42 0.00 -0.26 -0.39 0.00 -0.26 14 1 0.08 0.01 0.01 0.44 0.00 0.27 -0.38 0.00 -0.25 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.05 -0.12 0.00 -0.14 0.38 -0.03 -0.17 0.46 -0.02 17 1 -0.05 -0.12 0.00 0.14 0.39 0.03 -0.17 -0.45 -0.02 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 -- 1352.3485 1382.0509 1441.4228 Red. masses -- 1.8937 1.9117 6.5895 Frc consts -- 2.0405 2.1514 8.0665 IR Inten -- 0.0312 0.3923 33.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.04 0.04 0.08 0.02 0.16 0.36 0.09 2 6 -0.06 0.07 -0.04 0.04 -0.08 0.02 0.16 -0.37 0.08 3 6 0.10 -0.08 0.05 0.07 0.00 0.03 -0.17 0.12 -0.09 4 6 0.03 0.07 0.02 -0.02 0.15 -0.01 0.02 -0.17 0.01 5 6 -0.03 0.07 -0.02 -0.02 -0.15 -0.01 0.02 0.17 0.01 6 6 -0.10 -0.07 -0.05 0.07 0.00 0.03 -0.17 -0.12 -0.09 7 6 0.05 -0.05 0.01 -0.06 0.03 -0.03 -0.04 -0.03 -0.02 8 6 -0.05 -0.05 -0.01 -0.06 -0.03 -0.03 -0.04 0.03 -0.02 9 1 -0.20 -0.05 -0.10 -0.48 0.02 -0.24 -0.04 0.05 -0.01 10 1 -0.19 -0.43 -0.10 -0.13 -0.14 -0.07 0.20 0.31 0.11 11 1 0.19 -0.43 0.09 -0.13 0.15 -0.07 0.20 -0.31 0.10 12 1 0.20 -0.05 0.10 -0.48 -0.02 -0.24 -0.04 -0.05 -0.01 13 1 -0.19 -0.04 -0.15 0.26 0.03 0.15 0.27 0.03 0.11 14 1 0.19 -0.04 0.15 0.26 -0.04 0.15 0.27 -0.03 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.33 0.01 0.02 -0.19 0.00 -0.02 0.08 -0.03 17 1 0.10 0.32 -0.01 0.02 0.19 0.00 -0.02 -0.08 -0.03 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 40 41 42 A A A Frequencies -- 1576.0256 1666.7577 1671.7452 Red. masses -- 8.2518 9.6147 9.8213 Frc consts -- 12.0760 15.7374 16.1719 IR Inten -- 46.0316 3.3906 1.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.25 0.11 0.41 -0.18 0.16 0.15 -0.10 0.05 2 6 0.32 0.25 0.12 -0.42 -0.18 -0.16 0.12 0.08 0.04 3 6 -0.18 -0.05 -0.08 -0.02 -0.05 -0.02 0.30 0.20 0.15 4 6 0.09 0.05 0.04 0.10 0.06 0.05 -0.28 -0.31 -0.14 5 6 0.09 -0.06 0.04 -0.08 0.04 -0.04 -0.28 0.32 -0.14 6 6 -0.18 0.05 -0.08 0.00 -0.04 0.01 0.30 -0.20 0.15 7 6 -0.20 0.20 -0.12 -0.31 0.19 -0.11 -0.14 0.09 -0.05 8 6 -0.21 -0.20 -0.12 0.31 0.19 0.12 -0.12 -0.07 -0.05 9 1 0.18 -0.04 0.07 -0.09 -0.04 -0.03 0.04 0.18 0.01 10 1 0.09 0.07 0.04 0.01 -0.11 0.01 -0.19 -0.04 -0.10 11 1 0.09 -0.07 0.04 0.00 -0.11 -0.01 -0.19 0.04 -0.10 12 1 0.18 0.04 0.07 0.08 -0.03 0.03 0.05 -0.18 0.01 13 1 -0.06 0.15 0.05 0.05 0.17 0.05 0.00 0.07 0.03 14 1 -0.06 -0.15 0.05 -0.05 0.18 -0.05 0.00 -0.06 0.02 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.22 -0.17 0.10 -0.18 -0.11 -0.08 -0.09 -0.05 -0.04 17 1 -0.22 0.17 0.10 0.18 -0.11 0.08 -0.08 0.04 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1737.2764 2698.7069 2701.9271 Red. masses -- 9.5907 1.0939 1.0951 Frc consts -- 17.0544 4.6940 4.7104 IR Inten -- 0.6352 19.5411 82.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.21 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.17 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 8 6 0.02 0.02 0.01 0.03 -0.04 0.04 -0.03 0.04 -0.03 9 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.04 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.27 0.02 0.01 0.01 0.00 0.01 0.00 0.00 12 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 13 1 0.01 0.02 0.00 -0.06 0.35 0.06 -0.07 0.40 0.07 14 1 -0.01 0.02 0.00 0.07 0.38 -0.06 -0.07 -0.37 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.39 0.15 0.39 0.41 0.15 0.41 17 1 0.01 0.00 -0.01 -0.42 0.17 -0.42 0.38 -0.15 0.38 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 -- 2743.6446 2747.9373 2753.4766 Red. masses -- 1.0696 1.0689 1.0723 Frc consts -- 4.7437 4.7558 4.7898 IR Inten -- 48.1840 53.3029 73.1762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.47 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.32 -0.19 0.16 -0.36 0.21 -0.18 11 1 -0.42 -0.24 -0.21 0.32 0.19 0.16 0.36 0.21 0.18 12 1 -0.01 0.47 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.13 -0.03 14 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.13 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.07 0.03 0.07 17 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.07 0.03 -0.07 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 -- 2761.4983 2762.1455 2771.6024 Red. masses -- 1.0768 1.0557 1.0575 Frc consts -- 4.8380 4.7455 4.7861 IR Inten -- 250.0150 394.2189 27.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.04 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 5 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.00 0.03 -0.04 0.01 0.03 -0.03 0.01 8 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 0.03 0.01 9 1 -0.01 -0.36 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 10 1 0.43 -0.25 0.21 -0.11 0.06 -0.06 0.14 -0.08 0.07 11 1 0.44 0.25 0.22 0.06 0.03 0.03 0.15 0.08 0.07 12 1 -0.01 0.37 0.00 0.00 0.10 0.00 0.00 0.18 0.00 13 1 0.02 -0.17 -0.03 -0.07 0.57 0.11 -0.06 0.53 0.11 14 1 0.03 0.24 -0.05 0.07 0.56 -0.11 -0.06 -0.52 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.04 0.09 -0.25 -0.12 -0.25 -0.25 -0.12 -0.25 17 1 0.12 -0.06 0.12 0.24 -0.12 0.24 -0.24 0.12 -0.25 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 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 -- 914.051862569.166722743.37291 X 0.99976 -0.00014 0.02197 Y 0.00010 1.00000 0.00139 Z -0.02197 -0.00138 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09476 0.03371 0.03157 Rotational constants (GHZ): 1.97444 0.70246 0.65785 1 imaginary frequencies ignored. Zero-point vibrational energy 345316.4 (Joules/Mol) 82.53259 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.82 101.49 127.73 197.72 219.75 (Kelvin) 314.76 331.30 403.16 513.10 586.72 630.66 637.55 693.89 801.15 1018.05 1033.69 1054.01 1170.54 1179.31 1229.01 1287.45 1359.05 1372.66 1380.33 1406.93 1418.36 1491.68 1514.79 1584.40 1675.17 1717.10 1765.82 1824.34 1879.68 1895.15 1945.73 1988.46 2073.88 2267.55 2398.09 2405.27 2499.55 3882.83 3887.47 3947.49 3953.66 3961.63 3973.18 3974.11 3987.71 Zero-point correction= 0.131524 (Hartree/Particle) Thermal correction to Energy= 0.142117 Thermal correction to Enthalpy= 0.143062 Thermal correction to Gibbs Free Energy= 0.094647 Sum of electronic and zero-point Energies= 0.135142 Sum of electronic and thermal Energies= 0.145735 Sum of electronic and thermal Enthalpies= 0.146680 Sum of electronic and thermal Free Energies= 0.098265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.180 38.489 101.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.245 Vibrational 87.403 32.528 30.387 Vibration 1 0.598 1.968 4.151 Vibration 2 0.598 1.968 4.138 Vibration 3 0.602 1.957 3.687 Vibration 4 0.614 1.916 2.839 Vibration 5 0.619 1.900 2.638 Vibration 6 0.647 1.812 1.969 Vibration 7 0.652 1.795 1.877 Vibration 8 0.680 1.710 1.532 Vibration 9 0.732 1.562 1.137 Vibration 10 0.772 1.453 0.934 Vibration 11 0.799 1.387 0.832 Vibration 12 0.803 1.376 0.817 Vibration 13 0.839 1.289 0.704 Vibration 14 0.912 1.125 0.530 Q Log10(Q) Ln(Q) Total Bot 0.292014D-43 -43.534597 -100.242113 Total V=0 0.916516D+17 16.962140 39.056770 Vib (Bot) 0.375421D-57 -57.425481 -132.227057 Vib (Bot) 1 0.294316D+01 0.468813 1.079482 Vib (Bot) 2 0.292351D+01 0.465904 1.072784 Vib (Bot) 3 0.231651D+01 0.364834 0.840062 Vib (Bot) 4 0.148069D+01 0.170464 0.392508 Vib (Bot) 5 0.132652D+01 0.122714 0.282560 Vib (Bot) 6 0.904629D+00 -0.043529 -0.100230 Vib (Bot) 7 0.855249D+00 -0.067908 -0.156363 Vib (Bot) 8 0.686051D+00 -0.163643 -0.376803 Vib (Bot) 9 0.515112D+00 -0.288098 -0.663371 Vib (Bot) 10 0.434574D+00 -0.361937 -0.833390 Vib (Bot) 11 0.394908D+00 -0.403504 -0.929103 Vib (Bot) 12 0.389154D+00 -0.409878 -0.943779 Vib (Bot) 13 0.346104D+00 -0.460794 -1.061017 Vib (Bot) 14 0.279984D+00 -0.552867 -1.273023 Vib (V=0) 0.117830D+04 3.071255 7.071827 Vib (V=0) 1 0.348532D+01 0.542243 1.248561 Vib (V=0) 2 0.346596D+01 0.539823 1.242989 Vib (V=0) 3 0.286986D+01 0.457860 1.054263 Vib (V=0) 4 0.206283D+01 0.314464 0.724079 Vib (V=0) 5 0.191762D+01 0.282763 0.651087 Vib (V=0) 6 0.153361D+01 0.185716 0.427626 Vib (V=0) 7 0.149068D+01 0.173385 0.399233 Vib (V=0) 8 0.134892D+01 0.129986 0.299305 Vib (V=0) 9 0.121787D+01 0.085602 0.197105 Vib (V=0) 10 0.116246D+01 0.065378 0.150539 Vib (V=0) 11 0.113714D+01 0.055815 0.128520 Vib (V=0) 12 0.113359D+01 0.054457 0.125393 Vib (V=0) 13 0.110810D+01 0.044580 0.102648 Vib (V=0) 14 0.107305D+01 0.030622 0.070509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.908595D+06 5.958370 13.719655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010546 0.000003424 -0.000001153 2 6 0.000001202 -0.000013840 -0.000002840 3 6 0.000002643 0.000008796 0.000000747 4 6 0.000001170 0.000001921 0.000001626 5 6 -0.000000002 -0.000001832 0.000000925 6 6 0.000001126 -0.000008680 0.000001530 7 6 0.002521014 -0.003005395 0.003241838 8 6 0.002603063 0.003099764 0.003379212 9 1 -0.000001864 -0.000000927 -0.000005041 10 1 -0.000000439 -0.000003081 0.000000423 11 1 -0.000000087 0.000003010 0.000001303 12 1 -0.000001916 0.000001094 -0.000004081 13 1 -0.000006536 -0.000002895 0.000010899 14 1 -0.000008892 0.000003239 0.000009080 15 16 -0.005097604 -0.000079723 -0.006617715 16 1 -0.000001696 -0.000013474 -0.000001265 17 1 -0.000002242 0.000012846 0.000000692 18 8 -0.000002342 -0.000003411 -0.000009718 19 8 0.000003948 -0.000000838 -0.000006460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617715 RMS 0.001471892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004948774 RMS 0.000677813 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 --- 0.00444 0.00617 0.00634 0.00821 0.01059 Eigenvalues --- 0.01100 0.01489 0.01900 0.01930 0.02004 Eigenvalues --- 0.02236 0.02305 0.02868 0.02884 0.03036 Eigenvalues --- 0.03384 0.03429 0.04094 0.04191 0.04303 Eigenvalues --- 0.04327 0.05035 0.10332 0.10926 0.11028 Eigenvalues --- 0.11056 0.11639 0.12488 0.14748 0.14857 Eigenvalues --- 0.16033 0.25635 0.25679 0.26020 0.26195 Eigenvalues --- 0.27138 0.27410 0.27720 0.27976 0.31366 Eigenvalues --- 0.36327 0.38876 0.42385 0.49941 0.52559 Eigenvalues --- 0.58722 0.61776 0.64426 0.708361000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Angle between quadratic step and forces= 54.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015000 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77249 0.00055 0.00000 -0.00001 -0.00001 2.77248 R2 2.76093 0.00001 0.00000 0.00002 0.00002 2.76095 R3 2.58198 0.00026 0.00000 -0.00003 -0.00003 2.58195 R4 2.76071 0.00001 0.00000 0.00002 0.00002 2.76073 R5 2.58245 0.00027 0.00000 0.00000 0.00000 2.58244 R6 2.55624 -0.00001 0.00000 0.00000 0.00000 2.55624 R7 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05980 R8 2.74218 -0.00001 0.00000 0.00001 0.00001 2.74219 R9 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05903 R10 2.55619 -0.00001 0.00000 0.00000 0.00000 2.55619 R11 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.05980 0.00000 0.00000 -0.00001 -0.00001 2.05979 R13 2.04868 0.00000 0.00000 0.00002 0.00002 2.04870 R14 4.54871 0.00480 0.00000 0.00000 0.00000 4.54871 R15 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05140 R16 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R17 4.53534 0.00495 0.00000 0.00000 0.00000 4.53534 R18 2.05172 0.00000 0.00000 -0.00001 -0.00001 2.05172 R19 2.68813 0.00001 0.00000 0.00003 0.00003 2.68816 R20 2.69190 -0.00001 0.00000 0.00000 0.00000 2.69190 A1 2.05613 -0.00009 0.00000 0.00001 0.00001 2.05614 A2 2.09656 0.00036 0.00000 0.00004 0.00004 2.09660 A3 2.11769 -0.00026 0.00000 -0.00004 -0.00004 2.11765 A4 2.05631 -0.00009 0.00000 0.00001 0.00001 2.05632 A5 2.09612 0.00035 0.00000 0.00003 0.00003 2.09615 A6 2.11784 -0.00025 0.00000 -0.00003 -0.00003 2.11781 A7 2.12093 0.00005 0.00000 -0.00003 -0.00003 2.12091 A8 2.04157 -0.00003 0.00000 0.00001 0.00001 2.04158 A9 2.12058 -0.00003 0.00000 0.00002 0.00002 2.12059 A10 2.10581 0.00004 0.00000 0.00001 0.00001 2.10583 A11 2.12417 -0.00002 0.00000 0.00002 0.00002 2.12419 A12 2.05320 -0.00002 0.00000 -0.00003 -0.00003 2.05316 A13 2.10582 0.00004 0.00000 0.00001 0.00001 2.10583 A14 2.05318 -0.00002 0.00000 -0.00003 -0.00003 2.05315 A15 2.12418 -0.00002 0.00000 0.00002 0.00002 2.12420 A16 2.12097 0.00005 0.00000 -0.00003 -0.00003 2.12094 A17 2.04151 -0.00003 0.00000 0.00001 0.00001 2.04152 A18 2.12060 -0.00003 0.00000 0.00002 0.00002 2.12062 A19 2.12057 0.00013 0.00000 0.00006 0.00006 2.12063 A20 1.57553 0.00005 0.00000 -0.00008 -0.00008 1.57545 A21 2.17665 -0.00011 0.00000 0.00014 0.00014 2.17679 A22 1.99440 -0.00022 0.00000 0.00022 0.00022 1.99462 A23 1.94903 -0.00003 0.00000 -0.00022 -0.00022 1.94880 A24 1.40950 0.00016 0.00000 0.00000 0.00000 1.40949 A25 2.12029 0.00014 0.00000 0.00009 0.00009 2.12037 A26 1.57817 0.00002 0.00000 -0.00011 -0.00011 1.57806 A27 2.17590 -0.00012 0.00000 0.00010 0.00010 2.17600 A28 1.99075 -0.00019 0.00000 0.00012 0.00012 1.99087 A29 1.94894 -0.00003 0.00000 -0.00021 -0.00021 1.94873 A30 1.41390 0.00016 0.00000 0.00007 0.00007 1.41397 A31 1.26315 -0.00091 0.00000 0.00004 0.00004 1.26319 A32 1.98714 0.00009 0.00000 -0.00011 -0.00011 1.98703 A33 1.85365 0.00028 0.00000 0.00004 0.00004 1.85370 A34 1.98506 0.00009 0.00000 0.00022 0.00022 1.98528 A35 1.85337 0.00028 0.00000 0.00000 0.00000 1.85337 A36 2.26519 -0.00016 0.00000 -0.00011 -0.00011 2.26508 D1 0.00046 0.00001 0.00000 0.00010 0.00010 0.00057 D2 2.97241 0.00011 0.00000 0.00018 0.00018 2.97259 D3 -2.97216 -0.00009 0.00000 0.00001 0.00001 -2.97215 D4 -0.00021 0.00001 0.00000 0.00008 0.00008 -0.00013 D5 0.02080 -0.00005 0.00000 0.00012 0.00012 0.02093 D6 -3.13584 -0.00005 0.00000 0.00016 0.00016 -3.13567 D7 2.99127 0.00011 0.00000 0.00023 0.00023 2.99150 D8 -0.16538 0.00011 0.00000 0.00027 0.00027 -0.16510 D9 2.89047 0.00018 0.00000 0.00022 0.00022 2.89068 D10 0.81332 0.00037 0.00000 -0.00002 -0.00002 0.81330 D11 -0.56418 0.00012 0.00000 0.00006 0.00006 -0.56412 D12 -0.07608 0.00006 0.00000 0.00011 0.00011 -0.07597 D13 -2.15323 0.00025 0.00000 -0.00012 -0.00012 -2.15336 D14 2.75246 0.00000 0.00000 -0.00005 -0.00005 2.75241 D15 -0.02147 0.00004 0.00000 -0.00026 -0.00026 -0.02173 D16 3.13521 0.00004 0.00000 -0.00031 -0.00031 3.13489 D17 -2.99119 -0.00012 0.00000 -0.00035 -0.00035 -2.99154 D18 0.16548 -0.00012 0.00000 -0.00040 -0.00040 0.16508 D19 -2.89064 -0.00017 0.00000 -0.00019 -0.00019 -2.89083 D20 -0.81620 -0.00034 0.00000 -0.00009 -0.00009 -0.81628 D21 0.56863 -0.00012 0.00000 -0.00009 -0.00009 0.56854 D22 0.07521 -0.00005 0.00000 -0.00010 -0.00010 0.07511 D23 2.14966 -0.00022 0.00000 0.00000 0.00000 2.14965 D24 -2.74870 0.00000 0.00000 0.00000 0.00000 -2.74871 D25 0.02178 -0.00005 0.00000 0.00019 0.00019 0.02198 D26 -3.12409 -0.00001 0.00000 0.00010 0.00010 -3.12398 D27 -3.13557 -0.00005 0.00000 0.00025 0.00025 -3.13533 D28 0.00174 -0.00001 0.00000 0.00016 0.00016 0.00190 D29 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D30 3.13755 0.00003 0.00000 -0.00003 -0.00003 3.13752 D31 -3.13739 -0.00003 0.00000 0.00013 0.00013 -3.13726 D32 0.00006 0.00000 0.00000 0.00006 0.00006 0.00012 D33 -0.02168 0.00005 0.00000 -0.00020 -0.00020 -0.02188 D34 3.13564 0.00004 0.00000 -0.00025 -0.00025 3.13540 D35 3.12423 0.00002 0.00000 -0.00013 -0.00013 3.12410 D36 -0.00164 0.00001 0.00000 -0.00017 -0.00017 -0.00181 D37 -0.89435 0.00026 0.00000 -0.00002 -0.00002 -0.89437 D38 1.00355 0.00002 0.00000 0.00026 0.00026 1.00380 D39 -2.67910 0.00024 0.00000 -0.00002 -0.00002 -2.67911 D40 -3.07811 0.00015 0.00000 -0.00011 -0.00011 -3.07822 D41 -1.18021 -0.00009 0.00000 0.00016 0.00016 -1.18005 D42 1.42033 0.00013 0.00000 -0.00011 -0.00011 1.42022 D43 1.29051 0.00012 0.00000 0.00014 0.00014 1.29065 D44 -3.09478 -0.00012 0.00000 0.00041 0.00041 -3.09437 D45 -0.49424 0.00010 0.00000 0.00014 0.00014 -0.49410 D46 0.89435 -0.00026 0.00000 0.00004 0.00004 0.89440 D47 -1.00623 -0.00001 0.00000 0.00019 0.00019 -1.00604 D48 2.67948 -0.00024 0.00000 0.00010 0.00010 2.67958 D49 3.07807 -0.00015 0.00000 0.00012 0.00012 3.07819 D50 1.17749 0.00009 0.00000 0.00026 0.00026 1.17775 D51 -1.41999 -0.00013 0.00000 0.00017 0.00017 -1.41982 D52 -1.28877 -0.00012 0.00000 -0.00008 -0.00008 -1.28884 D53 3.09384 0.00012 0.00000 0.00007 0.00007 3.09390 D54 0.49636 -0.00010 0.00000 -0.00002 -0.00002 0.49634 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.498695D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.461 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3663 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3666 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3527 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4511 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3527 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,15) 2.4071 -DE/DX = 0.0048 ! ! R15 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,15) 2.4 -DE/DX = 0.0049 ! ! R18 R(8,17) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4225 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8078 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.1239 -DE/DX = 0.0004 ! ! A3 A(6,1,7) 121.3346 -DE/DX = -0.0003 ! ! A4 A(1,2,3) 117.8178 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 120.099 -DE/DX = 0.0004 ! ! A6 A(3,2,8) 121.3434 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5206 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 116.9734 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6543 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.7058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6395 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6546 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.6386 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.7063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.5225 -DE/DX = 0.0001 ! ! A17 A(1,6,12) 116.9702 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.5015 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.4998 -DE/DX = 0.0001 ! ! A20 A(1,7,15) 90.2711 -DE/DX = 0.0001 ! ! A21 A(1,7,16) 124.713 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 114.2705 -DE/DX = -0.0002 ! ! A23 A(13,7,16) 111.671 -DE/DX = 0.0 ! ! A24 A(15,7,16) 80.7581 -DE/DX = 0.0002 ! ! A25 A(2,8,14) 121.4836 -DE/DX = 0.0001 ! ! A26 A(2,8,15) 90.4223 -DE/DX = 0.0 ! ! A27 A(2,8,17) 124.6699 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 114.0613 -DE/DX = -0.0002 ! ! A29 A(14,8,17) 111.6659 -DE/DX = 0.0 ! ! A30 A(15,8,17) 81.0103 -DE/DX = 0.0002 ! ! A31 A(7,15,8) 72.3732 -DE/DX = -0.0009 ! ! A32 A(7,15,18) 113.8546 -DE/DX = 0.0001 ! ! A33 A(7,15,19) 106.2066 -DE/DX = 0.0003 ! ! A34 A(8,15,18) 113.7355 -DE/DX = 0.0001 ! ! A35 A(8,15,19) 106.1904 -DE/DX = 0.0003 ! ! A36 A(18,15,19) 129.7858 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0264 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3065 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) -170.2922 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.192 -DE/DX = -0.0001 ! ! D6 D(2,1,6,12) -179.6703 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.387 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) -9.4753 -DE/DX = 0.0001 ! ! D9 D(2,1,7,13) 165.6115 -DE/DX = 0.0002 ! ! D10 D(2,1,7,15) 46.5997 -DE/DX = 0.0004 ! ! D11 D(2,1,7,16) -32.3249 -DE/DX = 0.0001 ! ! D12 D(6,1,7,13) -4.3593 -DE/DX = 0.0001 ! ! D13 D(6,1,7,15) -123.3711 -DE/DX = 0.0002 ! ! D14 D(6,1,7,16) 157.7043 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.2302 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.634 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.3827 -DE/DX = -0.0001 ! ! D18 D(8,2,3,9) 9.4815 -DE/DX = -0.0001 ! ! D19 D(1,2,8,14) -165.6215 -DE/DX = -0.0002 ! ! D20 D(1,2,8,15) -46.7647 -DE/DX = -0.0003 ! ! D21 D(1,2,8,17) 32.5801 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 4.3094 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.1662 -DE/DX = -0.0002 ! ! D24 D(3,2,8,17) -157.489 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.2482 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.9969 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.6551 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0998 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0055 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7682 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7591 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0035 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.2422 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.6592 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.0049 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0937 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -51.2423 -DE/DX = 0.0003 ! ! D38 D(1,7,15,18) 57.4989 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) -153.5009 -DE/DX = 0.0002 ! ! D40 D(13,7,15,8) -176.3625 -DE/DX = 0.0002 ! ! D41 D(13,7,15,18) -67.6213 -DE/DX = -0.0001 ! ! D42 D(13,7,15,19) 81.3789 -DE/DX = 0.0001 ! ! D43 D(16,7,15,8) 73.9409 -DE/DX = 0.0001 ! ! D44 D(16,7,15,18) -177.3179 -DE/DX = -0.0001 ! ! D45 D(16,7,15,19) -28.3177 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 51.2427 -DE/DX = -0.0003 ! ! D47 D(2,8,15,18) -57.6526 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.5229 -DE/DX = -0.0002 ! ! D49 D(14,8,15,7) 176.3604 -DE/DX = -0.0002 ! ! D50 D(14,8,15,18) 67.4651 -DE/DX = 0.0001 ! ! D51 D(14,8,15,19) -81.3594 -DE/DX = -0.0001 ! ! D52 D(17,8,15,7) -73.8409 -DE/DX = -0.0001 ! ! D53 D(17,8,15,18) 177.2638 -DE/DX = 0.0001 ! ! 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868,-0.00000153,-0.00252101,0.00300540,-0.00324184,-0.00260306,-0.0030 9976,-0.00337921,0.00000186,0.00000093,0.00000504,0.00000044,0.0000030 8,-0.00000042,0.00000009,-0.00000301,-0.00000130,0.00000192,-0.0000010 9,0.00000408,0.00000654,0.00000290,-0.00001090,0.00000889,-0.00000324, -0.00000908,0.00509760,0.00007972,0.00661771,0.00000170,0.00001347,0.0 0000127,0.00000224,-0.00001285,-0.00000069,0.00000234,0.00000341,0.000 00972,-0.00000395,0.00000084,0.00000646|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:48:36 2018.