Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11208. 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 11-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.34947 0.68477 0.41995 C -2.97667 0.68477 0.41995 C -2.25473 1.90989 0.41995 C -2.9726 3.13376 0.42032 C -4.39402 3.10439 0.42047 C -5.06552 1.90641 0.42018 H -0.5077 1.39663 -0.44313 H -4.9102 -0.26157 0.41987 H -2.41188 -0.25955 0.41972 C -0.833 1.93944 0.41969 C -2.24985 4.35848 0.42044 H -4.94126 4.05884 0.42056 H -6.16516 1.88004 0.42029 H -2.5636 4.90803 1.28326 O -0.87699 4.35855 0.42016 S -0.16098 3.13666 0.4197 O 1.47177 3.48745 0.41919 H -0.50738 1.39643 1.28225 H -2.56394 4.9084 -0.44203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,19) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,19) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,19) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 131.4317 estimate D2E/DX2 ! ! A34 A(15,16,17) 108.2444 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -179.9886 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -57.4907 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(18,10,16,17) 57.5136 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 179.9899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349468 0.684771 0.419950 2 6 0 -2.976667 0.684771 0.419950 3 6 0 -2.254729 1.909892 0.419950 4 6 0 -2.972599 3.133758 0.420320 5 6 0 -4.394015 3.104385 0.420474 6 6 0 -5.065520 1.906410 0.420184 7 1 0 -0.507702 1.396634 -0.443126 8 1 0 -4.910199 -0.261575 0.419870 9 1 0 -2.411878 -0.259551 0.419722 10 6 0 -0.833002 1.939435 0.419687 11 6 0 -2.249849 4.358484 0.420435 12 1 0 -4.941256 4.058841 0.420556 13 1 0 -6.165157 1.880043 0.420286 14 1 0 -2.563598 4.908032 1.283255 15 8 0 -0.876988 4.358552 0.420162 16 16 0 -0.160976 3.136660 0.419703 17 8 0 1.471767 3.487445 0.419189 18 1 0 -0.507379 1.396430 1.282250 19 1 0 -2.563941 4.908397 -0.442028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 6.460786 5.257713 4.046659 4.458417 5.878277 18 H 4.001459 2.710610 2.015053 3.136646 4.331941 19 H 4.665847 4.330400 3.135227 2.014941 2.710634 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.725756 3.005557 7.401665 5.396543 2.776382 18 H 4.666893 1.725376 4.783044 2.667085 1.070000 19 H 4.001653 4.069471 5.742508 5.241509 3.543083 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.822190 6.438428 7.804252 4.364499 2.505091 18 H 3.542978 5.243112 5.743459 4.069323 3.107085 19 H 1.070000 2.667850 4.783646 1.725283 1.972691 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 1.972912 3.005701 0.000000 19 H 3.107390 4.364371 4.420011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949475 -1.015847 -0.000086 2 6 0 -1.669220 -1.511356 0.000173 3 6 0 -0.553746 -0.629407 0.000081 4 6 0 -0.781471 0.771067 0.000088 5 6 0 -2.117666 1.256731 -0.000021 6 6 0 -3.176308 0.381893 -0.000215 7 1 0 0.890342 -1.738857 -0.862570 8 1 0 -3.813986 -1.696002 -0.000096 9 1 0 -1.483356 -2.595877 0.000227 10 6 0 0.782800 -1.115024 0.000081 11 6 0 0.334617 1.652355 0.000111 12 1 0 -2.283507 2.344368 -0.000220 13 1 0 -4.211332 0.754215 -0.000316 14 1 0 0.240283 2.278312 0.862770 15 8 0 1.614953 1.156888 0.000098 16 16 0 1.841657 -0.241074 0.000001 17 8 0 3.490946 -0.503271 -0.000270 18 1 0 0.890382 -1.738747 0.862806 19 1 0 0.240282 2.278358 -0.862513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7655083 0.7002681 0.5625090 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 345.3420027508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.232717382389 A.U. after 28 cycles NFock= 27 Conv=0.45D-08 -V/T= 1.0067 ********************************************************************** 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 -- -1.25769 -1.14212 -1.11381 -1.03842 -0.98107 Alpha occ. eigenvalues -- -0.90780 -0.89856 -0.82460 -0.79998 -0.69763 Alpha occ. eigenvalues -- -0.67664 -0.66975 -0.64622 -0.59461 -0.59262 Alpha occ. eigenvalues -- -0.57596 -0.54943 -0.54380 -0.50793 -0.50413 Alpha occ. eigenvalues -- -0.48694 -0.46132 -0.44958 -0.43982 -0.37942 Alpha occ. eigenvalues -- -0.35745 -0.34918 -0.34150 -0.23191 Alpha virt. eigenvalues -- -0.01818 -0.01029 -0.00705 0.04696 0.07254 Alpha virt. eigenvalues -- 0.07763 0.11968 0.12441 0.14507 0.15101 Alpha virt. eigenvalues -- 0.15122 0.15433 0.15748 0.16154 0.17261 Alpha virt. eigenvalues -- 0.18508 0.18946 0.18976 0.19728 0.20392 Alpha virt. eigenvalues -- 0.20445 0.20769 0.21497 0.29851 0.32881 Alpha virt. eigenvalues -- 0.34781 0.35621 0.37103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206649 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.876767 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.087344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143594 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148526 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.732796 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843481 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.867248 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845382 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845796 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848030 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.427729 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.688334 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.777724 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.732785 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848036 Mulliken charges: 1 1 C -0.119089 2 C -0.206649 3 C 0.123233 4 C -0.087344 5 C -0.143594 6 C -0.148526 7 H 0.267204 8 H 0.151307 9 H 0.156519 10 C -0.867248 11 C -0.111995 12 H 0.154618 13 H 0.154204 14 H 0.151970 15 O -0.427729 16 S 1.311666 17 O -0.777724 18 H 0.267215 19 H 0.151964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032218 2 C -0.050130 3 C 0.123233 4 C -0.087344 5 C 0.011024 6 C 0.005679 10 C -0.332829 11 C 0.191938 15 O -0.427729 16 S 1.311666 17 O -0.777724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4554 Y= -0.7084 Z= 0.0004 Tot= 7.4890 N-N= 3.453420027508D+02 E-N=-6.174355445317D+02 KE=-3.474325368202D+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 -0.018226891 0.000736014 0.000013283 2 6 0.019307260 0.001041781 -0.000026241 3 6 -0.097411829 -0.001025628 0.000034558 4 6 -0.028134477 -0.081003194 -0.000015843 5 6 0.012003949 0.014736105 -0.000021922 6 6 -0.008220048 -0.015719916 0.000013858 7 1 0.014861336 -0.041585413 -0.037052904 8 1 0.002542685 0.004159108 -0.000002374 9 1 -0.003560863 0.004060056 0.000005842 10 6 -0.132093266 -0.316674761 -0.000028427 11 6 -0.047806194 0.068459846 0.000025035 12 1 0.001879586 -0.004505275 0.000008886 13 1 0.004939016 0.000156891 -0.000005252 14 1 -0.004470530 0.022103042 0.023488683 15 8 -0.039617315 0.115698883 0.000033692 16 16 0.416068926 0.289527345 -0.000054350 17 8 -0.102458673 -0.040688885 0.000022543 18 1 0.014876991 -0.041589684 0.037038219 19 1 -0.004479665 0.022113686 -0.023477285 ------------------------------------------------------------------- Cartesian Forces: Max 0.416068926 RMS 0.087443786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412104211 RMS 0.050733826 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02376 Eigenvalues --- 0.04477 0.05343 0.05868 0.06343 0.08098 Eigenvalues --- 0.08326 0.12391 0.12799 0.12965 0.13350 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23258 0.23975 0.24556 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38145 Eigenvalues --- 0.39757 0.39821 0.40354 0.41523 0.42256 Eigenvalues --- 0.42748 0.48483 0.49241 0.49801 1.07492 Eigenvalues --- 1.34325 RFO step: Lambda=-2.20547986D-01 EMin= 1.80443309D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04098373 RMS(Int)= 0.00037288 Iteration 2 RMS(Cart)= 0.00053425 RMS(Int)= 0.00012890 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00841 0.00000 0.00914 0.00917 2.60338 R2 2.67590 -0.01204 0.00000 -0.00927 -0.00923 2.66668 R3 2.07869 -0.00487 0.00000 -0.00551 -0.00551 2.07318 R4 2.68721 -0.00398 0.00000 -0.00422 -0.00423 2.68298 R5 2.07933 -0.00531 0.00000 -0.00601 -0.00601 2.07332 R6 2.68127 0.03237 0.00000 0.01425 0.01401 2.69528 R7 2.68725 0.09064 0.00000 0.09344 0.09346 2.78071 R8 2.68666 -0.00342 0.00000 -0.00538 -0.00541 2.68125 R9 2.68735 0.10958 0.00000 0.08832 0.08810 2.77544 R10 2.59524 0.01027 0.00000 0.00926 0.00928 2.60452 R11 2.07909 -0.00484 0.00000 -0.00547 -0.00547 2.07362 R12 2.07861 -0.00494 0.00000 -0.00558 -0.00558 2.07303 R13 2.02201 0.05549 0.00000 0.05894 0.05894 2.08095 R14 2.59448 0.41210 0.00000 0.16719 0.16741 2.76189 R15 2.02201 0.05549 0.00000 0.05894 0.05894 2.08094 R16 2.02201 0.03160 0.00000 0.03357 0.03357 2.05557 R17 2.59433 0.08023 0.00000 0.06603 0.06601 2.66034 R18 2.02201 0.03160 0.00000 0.03357 0.03357 2.05557 R19 2.67628 0.15980 0.00000 0.08178 0.08197 2.75825 R20 3.15584 -0.10872 0.00000 -0.11075 -0.11075 3.04509 A1 2.10096 -0.00204 0.00000 -0.00240 -0.00240 2.09857 A2 2.10570 0.00095 0.00000 0.00109 0.00108 2.10678 A3 2.07652 0.00109 0.00000 0.00132 0.00131 2.07784 A4 2.10330 0.00565 0.00000 0.00459 0.00454 2.10783 A5 2.10981 -0.00383 0.00000 -0.00397 -0.00394 2.10587 A6 2.07008 -0.00181 0.00000 -0.00062 -0.00060 2.06948 A7 2.07862 -0.00023 0.00000 -0.00129 -0.00128 2.07733 A8 2.12407 -0.02425 0.00000 -0.01908 -0.01889 2.10518 A9 2.08050 0.02448 0.00000 0.02036 0.02017 2.10067 A10 2.08061 -0.01472 0.00000 -0.00650 -0.00639 2.07423 A11 2.07798 0.05677 0.00000 0.03163 0.03120 2.10918 A12 2.12459 -0.04206 0.00000 -0.02513 -0.02481 2.09978 A13 2.10235 0.01095 0.00000 0.00711 0.00703 2.10939 A14 2.07073 -0.00484 0.00000 -0.00250 -0.00247 2.06826 A15 2.11010 -0.00611 0.00000 -0.00460 -0.00457 2.10554 A16 2.10053 0.00038 0.00000 -0.00150 -0.00150 2.09903 A17 2.07699 -0.00015 0.00000 0.00082 0.00082 2.07781 A18 2.10566 -0.00023 0.00000 0.00068 0.00069 2.10635 A19 1.86875 0.00881 0.00000 0.00010 0.00022 1.86896 A20 2.10307 -0.04706 0.00000 -0.03057 -0.03022 2.07285 A21 1.86875 0.00881 0.00000 0.00011 0.00022 1.86897 A22 1.86875 0.02193 0.00000 0.02470 0.02455 1.89330 A23 1.87557 -0.01305 0.00000 -0.02001 -0.02025 1.85532 A24 1.86875 0.02193 0.00000 0.02469 0.02454 1.89329 A25 1.86853 0.00564 0.00000 0.02088 0.02085 1.88939 A26 2.10398 0.00506 0.00000 -0.03269 -0.03295 2.07103 A27 1.86853 0.00564 0.00000 0.02088 0.02085 1.88939 A28 1.86853 -0.00688 0.00000 -0.00031 -0.00008 1.86846 A29 1.87543 -0.00354 0.00000 -0.00717 -0.00746 1.86797 A30 1.86853 -0.00688 0.00000 -0.00031 -0.00008 1.86846 A31 2.10080 0.01339 0.00000 0.03634 0.03650 2.13730 A32 2.10005 -0.05263 0.00000 -0.02508 -0.02470 2.07534 A33 2.29392 -0.00250 0.00000 -0.02602 -0.02620 2.26771 A34 1.88922 0.05513 0.00000 0.05109 0.05091 1.94013 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D4 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D7 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D10 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 1.00361 -0.00327 0.00000 -0.01148 -0.01154 0.99207 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -1.00359 0.00326 0.00000 0.01147 0.01153 -0.99206 D20 -2.13806 -0.00326 0.00000 -0.01147 -0.01154 -2.14960 D21 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D22 2.13792 0.00326 0.00000 0.01147 0.01154 2.14946 D23 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D24 -3.14138 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D25 3.14145 0.00001 0.00000 0.00002 0.00001 3.14146 D26 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D27 -2.13815 0.00068 0.00000 0.00593 0.00615 -2.13200 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.13820 -0.00068 0.00000 -0.00592 -0.00615 2.13206 D30 1.00352 0.00068 0.00000 0.00592 0.00614 1.00966 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D32 -1.00331 -0.00068 0.00000 -0.00593 -0.00615 -1.00946 D33 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D36 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00025 D37 0.00015 -0.00001 0.00000 -0.00001 -0.00001 0.00013 D38 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14139 D39 2.13814 -0.00307 0.00000 -0.00039 -0.00058 2.13756 D40 -1.00340 -0.00306 0.00000 -0.00037 -0.00056 -1.00396 D41 -2.13784 0.00305 0.00000 0.00037 0.00056 -2.13729 D42 1.00380 0.00306 0.00000 0.00039 0.00058 1.00438 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D44 2.13823 0.00535 0.00000 0.00427 0.00432 2.14255 D45 -2.13813 -0.00535 0.00000 -0.00428 -0.00433 -2.14246 D46 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00013 D47 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 Item Value Threshold Converged? Maximum Force 0.412104 0.000450 NO RMS Force 0.050734 0.000300 NO Maximum Displacement 0.145494 0.001800 NO RMS Displacement 0.040954 0.001200 NO Predicted change in Energy=-1.050973D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.367947 0.675644 0.419953 2 6 0 -2.990296 0.677228 0.419941 3 6 0 -2.265354 1.897971 0.419947 4 6 0 -2.984384 3.129746 0.420316 5 6 0 -4.402799 3.094359 0.420468 6 6 0 -5.080011 1.893960 0.420190 7 1 0 -0.471401 1.319646 -0.461648 8 1 0 -4.927129 -0.268232 0.419876 9 1 0 -2.429770 -0.265936 0.419716 10 6 0 -0.793868 1.895760 0.419672 11 6 0 -2.275051 4.415799 0.420449 12 1 0 -4.950326 4.045310 0.420559 13 1 0 -6.176747 1.869929 0.420295 14 1 0 -2.591757 4.979499 1.295187 15 8 0 -0.867271 4.410437 0.420171 16 16 0 -0.088620 3.175874 0.419701 17 8 0 1.492743 3.485518 0.419190 18 1 0 -0.471072 1.319438 1.300735 19 1 0 -2.592101 4.979870 -0.453926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377651 0.000000 3 C 2.432072 1.419773 0.000000 4 C 2.817244 2.452526 1.426280 0.000000 5 C 2.418966 2.799587 2.449493 1.418856 0.000000 6 C 1.411144 2.418128 2.814659 2.432862 1.378251 7 H 4.046607 2.744947 2.080850 3.220157 4.402684 8 H 1.097082 2.155276 3.431833 3.914143 3.403225 9 H 2.154786 1.097154 2.170143 3.440677 3.896720 10 C 3.776602 2.511796 1.471489 2.514177 3.802765 11 C 4.285903 3.806375 2.517847 1.468701 2.504698 12 H 3.419622 3.896883 3.438043 2.168682 1.097312 13 H 2.167504 3.402352 3.911493 3.431956 2.155486 14 H 4.737515 4.408450 3.220000 2.083540 2.756585 15 O 5.118926 4.294658 2.875261 2.474336 3.772535 16 S 4.956186 3.829224 2.524125 2.896132 4.314949 17 O 6.499467 5.290003 4.079657 4.491240 5.908504 18 H 4.046712 2.744945 2.080851 3.220108 4.402692 19 H 4.737473 4.408507 3.220018 2.083541 2.756509 6 7 8 9 10 6 C 0.000000 7 H 4.727236 0.000000 8 H 2.167590 4.811647 0.000000 9 H 3.418907 2.669471 2.497361 0.000000 10 C 4.286144 1.101189 4.665481 2.710923 0.000000 11 C 3.771932 3.690177 5.382719 4.684290 2.923097 12 H 2.155256 5.316794 4.313605 4.994001 4.679392 13 H 1.096999 5.799276 2.476545 4.312975 5.382941 14 H 4.059259 4.580055 5.810234 5.320458 3.675374 15 O 4.907121 3.238411 6.194545 4.930503 2.515748 16 S 5.153376 2.090186 5.939110 4.162575 1.461528 17 O 6.762703 3.053643 7.436759 5.427661 2.784945 18 H 4.727341 1.762383 4.811762 2.669476 1.101188 19 H 4.059140 4.230208 5.810203 5.320533 3.675398 11 12 13 14 15 11 C 0.000000 12 H 2.700807 0.000000 13 H 4.658829 2.497277 0.000000 14 H 1.087763 2.683381 4.825662 0.000000 15 O 1.407790 4.099348 5.885976 2.015772 0.000000 16 S 2.513542 4.938836 6.226619 3.207060 1.459604 17 O 3.880940 6.467341 7.837806 4.436495 2.534786 18 H 3.690081 5.316842 5.799392 4.230057 3.238309 19 H 1.087763 2.683160 4.825524 1.749113 2.015772 16 17 18 19 16 S 0.000000 17 O 1.611393 0.000000 18 H 2.090178 3.053783 0.000000 19 H 3.207030 4.436368 4.579996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985415 -1.015488 -0.000081 2 6 0 -1.701052 -1.513820 0.000165 3 6 0 -0.582620 -0.639255 0.000079 4 6 0 -0.805777 0.769460 0.000083 5 6 0 -2.140391 1.251080 -0.000027 6 6 0 -3.206964 0.378156 -0.000207 7 1 0 0.879388 -1.829232 -0.881070 8 1 0 -3.848935 -1.692187 -0.000088 9 1 0 -1.520892 -2.596081 0.000222 10 6 0 0.787810 -1.175166 0.000082 11 6 0 0.321804 1.710547 0.000108 12 1 0 -2.305612 2.335882 -0.000216 13 1 0 -4.237696 0.753655 -0.000304 14 1 0 0.231091 2.350954 0.874681 15 8 0 1.631725 1.194812 0.000096 16 16 0 1.909429 -0.238130 0.000003 17 8 0 3.495388 -0.523296 -0.000268 18 1 0 0.879430 -1.829118 0.881313 19 1 0 0.231093 2.350999 -0.874432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6622246 0.6828091 0.5470852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0206763227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000126 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119976280487 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0035 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 -0.013978064 0.001172688 0.000012550 2 6 0.018826230 0.004039083 -0.000024397 3 6 -0.046659547 0.010760508 0.000025959 4 6 -0.002011842 -0.047738429 -0.000014037 5 6 0.013214664 0.012948235 -0.000020811 6 6 -0.006078976 -0.012226211 0.000013443 7 1 0.006125796 -0.022636994 -0.015327918 8 1 0.002264335 0.002835671 -0.000002459 9 1 -0.002752320 0.002813980 0.000005058 10 6 -0.107134674 -0.219541808 -0.000022901 11 6 -0.033136782 0.032944765 0.000013665 12 1 0.000994610 -0.003322146 0.000008377 13 1 0.003631161 0.000559160 -0.000004826 14 1 -0.000281542 0.010984578 0.012479749 15 8 -0.058727804 0.074455344 0.000026793 16 16 0.311016869 0.200992111 -0.000032412 17 8 -0.091158981 -0.037394136 0.000017371 18 1 0.006133436 -0.022636779 0.015321480 19 1 -0.000286571 0.010990380 -0.012474684 ------------------------------------------------------------------- Cartesian Forces: Max 0.311016869 RMS 0.062903294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270399252 RMS 0.033236205 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.05D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0345D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07522541 RMS(Int)= 0.01337315 Iteration 2 RMS(Cart)= 0.01753031 RMS(Int)= 0.00073827 Iteration 3 RMS(Cart)= 0.00011252 RMS(Int)= 0.00073414 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00073414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60338 0.00638 0.01833 0.00000 0.01848 2.62186 R2 2.66668 -0.00942 -0.01846 0.00000 -0.01821 2.64846 R3 2.07318 -0.00359 -0.01101 0.00000 -0.01101 2.06217 R4 2.68298 -0.00759 -0.00846 0.00000 -0.00855 2.67443 R5 2.07332 -0.00383 -0.01201 0.00000 -0.01201 2.06131 R6 2.69528 0.00848 0.02802 0.00000 0.02671 2.72199 R7 2.78071 0.03252 0.18691 0.00000 0.18695 2.96766 R8 2.68125 -0.00657 -0.01082 0.00000 -0.01097 2.67028 R9 2.77544 0.04768 0.17619 0.00000 0.17500 2.95044 R10 2.60452 0.00720 0.01856 0.00000 0.01865 2.62317 R11 2.07362 -0.00338 -0.01095 0.00000 -0.01095 2.06267 R12 2.07303 -0.00364 -0.01116 0.00000 -0.01116 2.06186 R13 2.08095 0.02590 0.11788 0.00000 0.11788 2.19882 R14 2.76189 0.27040 0.33481 0.00000 0.33598 3.09787 R15 2.08094 0.02590 0.11788 0.00000 0.11788 2.19882 R16 2.05557 0.01581 0.06713 0.00000 0.06713 2.12271 R17 2.66034 0.03377 0.13201 0.00000 0.13194 2.79228 R18 2.05557 0.01581 0.06713 0.00000 0.06713 2.12271 R19 2.75825 0.11274 0.16395 0.00000 0.16493 2.92318 R20 3.04509 -0.09665 -0.22150 0.00000 -0.22150 2.82359 A1 2.09857 -0.00274 -0.00479 0.00000 -0.00475 2.09382 A2 2.10678 0.00085 0.00216 0.00000 0.00214 2.10892 A3 2.07784 0.00189 0.00263 0.00000 0.00260 2.08044 A4 2.10783 0.00353 0.00908 0.00000 0.00878 2.11662 A5 2.10587 -0.00273 -0.00788 0.00000 -0.00774 2.09813 A6 2.06948 -0.00080 -0.00119 0.00000 -0.00105 2.06844 A7 2.07733 0.00131 -0.00257 0.00000 -0.00253 2.07480 A8 2.10518 -0.02119 -0.03778 0.00000 -0.03669 2.06849 A9 2.10067 0.01988 0.04035 0.00000 0.03922 2.13989 A10 2.07423 -0.00723 -0.01277 0.00000 -0.01214 2.06208 A11 2.10918 0.03867 0.06239 0.00000 0.05999 2.16917 A12 2.09978 -0.03144 -0.04962 0.00000 -0.04785 2.05193 A13 2.10939 0.00669 0.01407 0.00000 0.01366 2.12304 A14 2.06826 -0.00252 -0.00493 0.00000 -0.00473 2.06354 A15 2.10554 -0.00417 -0.00913 0.00000 -0.00893 2.09661 A16 2.09903 -0.00156 -0.00301 0.00000 -0.00302 2.09600 A17 2.07781 0.00128 0.00164 0.00000 0.00164 2.07945 A18 2.10635 0.00028 0.00137 0.00000 0.00138 2.10773 A19 1.86896 0.00534 0.00043 0.00000 0.00113 1.87009 A20 2.07285 -0.02873 -0.06044 0.00000 -0.05843 2.01442 A21 1.86897 0.00534 0.00043 0.00000 0.00113 1.87010 A22 1.89330 0.01402 0.04911 0.00000 0.04824 1.94154 A23 1.85532 -0.00905 -0.04051 0.00000 -0.04191 1.81341 A24 1.89329 0.01401 0.04909 0.00000 0.04822 1.94151 A25 1.88939 0.00380 0.04171 0.00000 0.04144 1.93083 A26 2.07103 0.00293 -0.06590 0.00000 -0.06727 2.00376 A27 1.88939 0.00380 0.04171 0.00000 0.04144 1.93083 A28 1.86846 -0.00501 -0.00016 0.00000 0.00127 1.86973 A29 1.86797 -0.00101 -0.01491 0.00000 -0.01662 1.85135 A30 1.86846 -0.00501 -0.00016 0.00000 0.00127 1.86973 A31 2.13730 0.01087 0.07300 0.00000 0.07378 2.21108 A32 2.07534 -0.04362 -0.04941 0.00000 -0.04729 2.02806 A33 2.26771 -0.00739 -0.05241 0.00000 -0.05347 2.21425 A34 1.94013 0.05101 0.10182 0.00000 0.10076 2.04088 D1 -0.00018 0.00000 0.00003 0.00000 0.00003 -0.00015 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D3 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D4 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00012 D5 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D6 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D7 3.14145 0.00000 0.00002 0.00000 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00028 -0.00001 -0.00003 0.00000 -0.00003 0.00025 D10 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D14 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D15 3.14151 0.00000 0.00001 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 0.99207 -0.00268 -0.02308 0.00000 -0.02344 0.96863 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.99206 0.00267 0.02307 0.00000 0.02342 -0.96864 D20 -2.14960 -0.00268 -0.02307 0.00000 -0.02343 -2.17303 D21 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D22 2.14946 0.00268 0.02307 0.00000 0.02343 2.17288 D23 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D24 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14142 D25 3.14146 0.00001 0.00003 0.00000 0.00003 3.14149 D26 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D27 -2.13200 0.00140 0.01230 0.00000 0.01362 -2.11839 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.13206 -0.00140 -0.01229 0.00000 -0.01361 2.11845 D30 1.00966 0.00140 0.01229 0.00000 0.01361 1.02327 D31 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D32 -1.00946 -0.00140 -0.01230 0.00000 -0.01362 -1.02308 D33 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00014 D34 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D35 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D36 -0.00025 0.00001 0.00004 0.00000 0.00004 -0.00022 D37 0.00013 -0.00001 -0.00003 0.00000 -0.00002 0.00011 D38 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14137 D39 2.13756 -0.00204 -0.00115 0.00000 -0.00218 2.13538 D40 -1.00396 -0.00203 -0.00111 0.00000 -0.00215 -1.00611 D41 -2.13729 0.00203 0.00111 0.00000 0.00215 -2.13514 D42 1.00438 0.00204 0.00115 0.00000 0.00218 1.00656 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D44 2.14255 0.00297 0.00865 0.00000 0.00894 2.15149 D45 -2.14246 -0.00297 -0.00866 0.00000 -0.00895 -2.15141 D46 -0.00013 0.00001 0.00002 0.00000 0.00002 -0.00011 D47 3.14141 -0.00001 -0.00002 0.00000 -0.00002 3.14138 Item Value Threshold Converged? Maximum Force 0.270399 0.000450 NO RMS Force 0.033236 0.000300 NO Maximum Displacement 0.299401 0.001800 NO RMS Displacement 0.081734 0.001200 NO Predicted change in Energy=-7.625854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402350 0.658936 0.419960 2 6 0 -3.014927 0.663669 0.419922 3 6 0 -2.284374 1.875784 0.419938 4 6 0 -3.005557 3.122659 0.420308 5 6 0 -4.417836 3.075905 0.420455 6 6 0 -5.106544 1.870683 0.420202 7 1 0 -0.401115 1.161217 -0.496777 8 1 0 -4.958447 -0.279994 0.419887 9 1 0 -2.462788 -0.277067 0.419702 10 6 0 -0.715528 1.805588 0.419641 11 6 0 -2.329199 4.529862 0.420476 12 1 0 -4.965706 4.019966 0.420565 13 1 0 -6.197463 1.851283 0.420315 14 1 0 -2.650916 5.123466 1.318200 15 8 0 -0.851756 4.507578 0.420188 16 16 0 0.053572 3.253297 0.419698 17 8 0 1.529812 3.484136 0.419197 18 1 0 -0.400773 1.161002 1.335787 19 1 0 -2.651263 5.123847 -0.476871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387431 0.000000 3 C 2.442650 1.415249 0.000000 4 C 2.832130 2.459008 1.440417 0.000000 5 C 2.417019 2.790526 2.447846 1.413052 0.000000 6 C 1.401506 2.414901 2.822174 2.445729 1.388121 7 H 4.135525 2.814232 2.213061 3.386948 4.543279 8 H 1.091254 2.160503 3.434829 3.923242 3.399164 9 H 2.153602 1.090799 2.160232 3.442780 3.881319 10 C 3.861019 2.567336 1.570416 2.641763 3.914179 11 C 4.391130 3.926534 2.654456 1.561308 2.544877 12 H 3.407916 3.882044 3.433228 2.155769 1.091519 13 H 2.155023 3.396905 3.913166 3.435791 2.160271 14 H 4.879178 4.563901 3.389493 2.221532 2.849642 15 O 5.236293 4.410776 2.996453 2.560637 3.842735 16 S 5.156156 4.015203 2.713583 3.061917 4.474925 17 O 6.570563 5.348802 4.139422 4.549752 5.961642 18 H 4.135628 2.814240 2.213062 3.386902 4.543290 19 H 4.879144 4.563954 3.389512 2.221533 2.849569 6 7 8 9 10 6 C 0.000000 7 H 4.846158 0.000000 8 H 2.155770 4.866892 0.000000 9 H 3.406211 2.675647 2.495661 0.000000 10 C 4.391499 1.163567 4.727792 2.718523 0.000000 11 C 3.845112 3.988311 5.481575 4.808785 3.166324 12 H 2.153893 5.463465 4.299966 4.972835 4.792441 13 H 1.091092 5.908883 2.465259 4.298566 5.482126 14 H 4.173381 4.904605 5.943824 5.477996 3.944801 15 O 5.005640 3.498862 6.307596 5.048589 2.705423 16 S 5.342136 2.328833 6.132249 4.335382 1.639322 17 O 6.829674 3.156491 7.501079 5.485208 2.803404 18 H 4.846258 1.832563 4.867005 2.675660 1.163566 19 H 4.173275 4.556973 5.943802 5.478069 3.944826 11 12 13 14 15 11 C 0.000000 12 H 2.685361 0.000000 13 H 4.705131 2.494076 0.000000 14 H 1.123288 2.716930 4.908296 0.000000 15 O 1.477610 4.142746 5.969295 2.103026 0.000000 16 S 2.703186 5.077492 6.406331 3.408679 1.546881 17 O 3.998188 6.517581 7.897911 4.579748 2.592162 18 H 3.988213 5.463508 5.908992 4.556816 3.498754 19 H 1.123288 2.716724 4.908172 1.795071 2.103028 16 17 18 19 16 S 0.000000 17 O 1.494179 0.000000 18 H 2.328809 3.156620 0.000000 19 H 3.408655 4.579627 4.904547 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053537 -1.014798 -0.000071 2 6 0 -1.760760 -1.518476 0.000149 3 6 0 -0.637073 -0.658094 0.000073 4 6 0 -0.851546 0.766267 0.000072 5 6 0 -2.182841 1.239945 -0.000036 6 6 0 -3.265066 0.370653 -0.000190 7 1 0 0.853781 -2.012906 -0.916155 8 1 0 -3.914847 -1.684858 -0.000071 9 1 0 -1.591479 -2.596059 0.000210 10 6 0 0.797086 -1.297935 0.000082 11 6 0 0.293155 1.828031 0.000100 12 1 0 -2.346931 2.319059 -0.000207 13 1 0 -4.287307 0.752102 -0.000277 14 1 0 0.211073 2.498433 0.897652 15 8 0 1.659805 1.266247 0.000093 16 16 0 2.042918 -0.232440 0.000008 17 8 0 3.501145 -0.558245 -0.000260 18 1 0 0.853829 -2.012785 0.916408 19 1 0 0.211078 2.498477 -0.897419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4682757 0.6509556 0.5186127 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 335.9873399089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.214472427178E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-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 -0.005841062 0.001743528 0.000010861 2 6 0.017421104 0.009524646 -0.000020508 3 6 0.019116086 0.022395895 0.000014081 4 6 0.027331932 -0.002038083 -0.000009999 5 6 0.014962402 0.009705462 -0.000018266 6 6 -0.002047016 -0.005470833 0.000012385 7 1 -0.006671669 0.010701110 0.018786095 8 1 0.001683434 0.000157740 -0.000002602 9 1 -0.001139236 0.000283097 0.000003501 10 6 -0.078241780 -0.104301660 -0.000011886 11 6 -0.004867613 -0.013731471 -0.000002917 12 1 -0.000843431 -0.000978147 0.000007410 13 1 0.000965789 0.001395792 -0.000003925 14 1 0.007263189 -0.008383732 -0.006124752 15 8 -0.079797542 0.019356549 0.000017064 16 16 0.137127662 0.084298736 0.000002813 17 8 -0.047010281 -0.026980106 0.000001459 18 1 -0.006677017 0.010707579 -0.018779472 19 1 0.007265048 -0.008386103 0.006118658 ------------------------------------------------------------------- Cartesian Forces: Max 0.137127662 RMS 0.031500162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086063604 RMS 0.015023595 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02199 0.02288 0.02394 Eigenvalues --- 0.04383 0.05559 0.05851 0.06694 0.07961 Eigenvalues --- 0.08502 0.11893 0.12396 0.12497 0.12907 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22481 0.22542 0.23603 0.24202 0.24580 Eigenvalues --- 0.25002 0.33606 0.33654 0.33671 0.33685 Eigenvalues --- 0.34697 0.37230 0.37230 0.37230 0.37896 Eigenvalues --- 0.39461 0.39837 0.40717 0.42037 0.42587 Eigenvalues --- 0.45189 0.48484 0.49775 0.52521 0.69801 Eigenvalues --- 1.15887 RFO step: Lambda=-4.78518971D-02 EMin= 1.80491164D-02 Quartic linear search produced a step of 0.27228. Iteration 1 RMS(Cart)= 0.04677079 RMS(Int)= 0.00216442 Iteration 2 RMS(Cart)= 0.00273065 RMS(Int)= 0.00033338 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00033329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62186 0.00224 0.00503 0.00766 0.01273 2.63459 R2 2.64846 -0.00429 -0.00496 -0.00583 -0.01073 2.63774 R3 2.06217 -0.00099 -0.00300 -0.00318 -0.00618 2.05599 R4 2.67443 -0.01399 -0.00233 -0.03689 -0.03924 2.63520 R5 2.06131 -0.00082 -0.00327 -0.00267 -0.00594 2.05537 R6 2.72199 -0.02580 0.00727 -0.07927 -0.07258 2.64942 R7 2.96766 -0.04716 0.05090 -0.10697 -0.05612 2.91154 R8 2.67028 -0.01139 -0.00299 -0.03125 -0.03428 2.63601 R9 2.95044 -0.03556 0.04765 -0.09356 -0.04646 2.90399 R10 2.62317 0.00169 0.00508 0.00580 0.01089 2.63406 R11 2.06267 -0.00042 -0.00298 -0.00144 -0.00442 2.05825 R12 2.06186 -0.00099 -0.00304 -0.00317 -0.00621 2.05566 R13 2.19882 -0.02252 0.03210 -0.05884 -0.02674 2.17208 R14 3.09787 0.08606 0.09148 0.08772 0.17972 3.27759 R15 2.19882 -0.02252 0.03210 -0.05884 -0.02674 2.17208 R16 2.12271 -0.01141 0.01828 -0.02990 -0.01162 2.11108 R17 2.79228 -0.03370 0.03593 -0.06620 -0.03027 2.76201 R18 2.12271 -0.01141 0.01828 -0.02990 -0.01162 2.11108 R19 2.92318 0.04060 0.04491 0.05090 0.09627 3.01945 R20 2.82359 -0.05061 -0.06031 -0.13248 -0.19279 2.63080 A1 2.09382 -0.00371 -0.00129 -0.00796 -0.00930 2.08452 A2 2.10892 0.00044 0.00058 -0.00398 -0.00337 2.10555 A3 2.08044 0.00326 0.00071 0.01193 0.01266 2.09311 A4 2.11662 0.00004 0.00239 -0.00397 -0.00171 2.11491 A5 2.09813 -0.00088 -0.00211 -0.00291 -0.00495 2.09318 A6 2.06844 0.00085 -0.00029 0.00688 0.00666 2.07510 A7 2.07480 0.00451 -0.00069 0.01248 0.01189 2.08669 A8 2.06849 -0.01600 -0.00999 -0.04294 -0.05247 2.01602 A9 2.13989 0.01149 0.01068 0.03046 0.04058 2.18047 A10 2.06208 0.00304 -0.00331 0.01674 0.01377 2.07586 A11 2.16917 0.01481 0.01633 0.02150 0.03676 2.20593 A12 2.05193 -0.01784 -0.01303 -0.03824 -0.05053 2.00140 A13 2.12304 0.00030 0.00372 -0.00582 -0.00229 2.12075 A14 2.06354 0.00111 -0.00129 0.01004 0.00885 2.07238 A15 2.09661 -0.00141 -0.00243 -0.00422 -0.00656 2.09005 A16 2.09600 -0.00417 -0.00082 -0.01147 -0.01236 2.08364 A17 2.07945 0.00351 0.00045 0.01375 0.01424 2.09369 A18 2.10773 0.00066 0.00038 -0.00229 -0.00187 2.10585 A19 1.87009 0.00070 0.00031 -0.00709 -0.00672 1.86337 A20 2.01442 -0.00484 -0.01591 0.00410 -0.01108 2.00334 A21 1.87010 0.00071 0.00031 -0.00707 -0.00671 1.86339 A22 1.94154 0.00270 0.01314 0.00960 0.02244 1.96399 A23 1.81341 -0.00179 -0.01141 -0.01173 -0.02360 1.78981 A24 1.94151 0.00270 0.01313 0.00957 0.02241 1.96392 A25 1.93083 -0.00096 0.01128 0.00749 0.01825 1.94908 A26 2.00376 0.00608 -0.01832 -0.01377 -0.03286 1.97090 A27 1.93083 -0.00096 0.01128 0.00749 0.01824 1.94907 A28 1.86973 -0.00430 0.00035 -0.01702 -0.01622 1.85351 A29 1.85135 0.00422 -0.00453 0.03561 0.03012 1.88146 A30 1.86973 -0.00430 0.00035 -0.01701 -0.01621 1.85352 A31 2.21108 0.00479 0.02009 0.04244 0.06308 2.27416 A32 2.02806 -0.03233 -0.01288 -0.08474 -0.09648 1.93157 A33 2.21425 -0.01122 -0.01456 -0.06551 -0.08063 2.13361 A34 2.04088 0.04354 0.02743 0.15025 0.17712 2.21800 D1 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00008 D2 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D3 3.14153 0.00000 0.00000 0.00003 0.00004 3.14156 D4 0.00012 0.00000 -0.00001 -0.00006 -0.00006 0.00006 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D7 3.14146 0.00000 0.00000 0.00005 0.00006 3.14152 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00025 0.00000 -0.00001 -0.00009 -0.00010 0.00014 D10 -3.14141 0.00000 -0.00001 -0.00006 -0.00007 -3.14148 D11 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D12 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 D13 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D14 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D15 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D17 0.96863 -0.00070 -0.00638 -0.00987 -0.01631 0.95232 D18 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D19 -0.96864 0.00070 0.00638 0.00984 0.01628 -0.95236 D20 -2.17303 -0.00070 -0.00638 -0.00984 -0.01627 -2.18930 D21 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D22 2.17288 0.00070 0.00638 0.00988 0.01631 2.18919 D23 -0.00004 0.00000 0.00001 0.00004 0.00005 0.00001 D24 -3.14142 0.00000 -0.00001 -0.00006 -0.00007 -3.14148 D25 3.14149 0.00000 0.00001 0.00006 0.00007 3.14156 D26 0.00012 0.00000 0.00000 -0.00004 -0.00005 0.00007 D27 -2.11839 0.00201 0.00371 0.02660 0.03093 -2.08746 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D29 2.11845 -0.00201 -0.00371 -0.02659 -0.03093 2.08752 D30 1.02327 0.00201 0.00371 0.02658 0.03091 1.05418 D31 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D32 -1.02308 -0.00201 -0.00371 -0.02661 -0.03095 -1.05403 D33 0.00014 0.00000 -0.00001 -0.00007 -0.00008 0.00006 D34 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D35 3.14151 0.00000 0.00000 0.00003 0.00004 3.14155 D36 -0.00022 0.00001 0.00001 0.00009 0.00010 -0.00012 D37 0.00011 -0.00001 -0.00001 -0.00006 -0.00006 0.00005 D38 -3.14137 0.00001 0.00000 0.00007 0.00007 -3.14131 D39 2.13538 -0.00056 -0.00059 0.00131 0.00048 2.13586 D40 -1.00611 -0.00055 -0.00058 0.00143 0.00061 -1.00550 D41 -2.13514 0.00055 0.00058 -0.00141 -0.00059 -2.13573 D42 1.00656 0.00056 0.00059 -0.00129 -0.00046 1.00610 D43 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D44 2.15149 -0.00040 0.00243 -0.01245 -0.00973 2.14176 D45 -2.15141 0.00040 -0.00244 0.01242 0.00969 -2.14172 D46 -0.00011 0.00001 0.00000 0.00005 0.00005 -0.00006 D47 3.14138 -0.00001 -0.00001 -0.00008 -0.00010 3.14129 Item Value Threshold Converged? Maximum Force 0.086064 0.000450 NO RMS Force 0.015024 0.000300 NO Maximum Displacement 0.213726 0.001800 NO RMS Displacement 0.045857 0.001200 NO Predicted change in Energy=-2.840585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.369687 0.674021 0.419972 2 6 0 -2.975795 0.701720 0.419868 3 6 0 -2.277776 1.908931 0.419931 4 6 0 -2.987339 3.118128 0.420277 5 6 0 -4.381796 3.082419 0.420420 6 6 0 -5.079653 1.875808 0.420236 7 1 0 -0.461908 1.125178 -0.477207 8 1 0 -4.905453 -0.272904 0.419895 9 1 0 -2.414490 -0.229909 0.419653 10 6 0 -0.741863 1.787319 0.419648 11 6 0 -2.381841 4.530534 0.420467 12 1 0 -4.929768 4.023714 0.420582 13 1 0 -6.167399 1.864166 0.420363 14 1 0 -2.690481 5.111628 1.323278 15 8 0 -0.920265 4.523374 0.420215 16 16 0 0.107203 3.299708 0.419759 17 8 0 1.497533 3.371037 0.419199 18 1 0 -0.461577 1.124944 1.316225 19 1 0 -2.690805 5.112003 -0.481992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394167 0.000000 3 C 2.429217 1.394485 0.000000 4 C 2.807943 2.416436 1.402011 0.000000 5 C 2.408429 2.764882 2.409144 1.394915 0.000000 6 C 1.395831 2.409295 2.802073 2.433339 1.393885 7 H 4.034750 2.702534 2.171751 3.339929 4.472366 8 H 1.087985 2.161822 3.415420 3.895929 3.395940 9 H 2.154039 1.087656 2.143205 3.396690 3.852507 10 C 3.794804 2.483743 1.540720 2.610213 3.863470 11 C 4.338690 3.874610 2.623668 1.536724 2.469182 12 H 3.396194 3.854044 3.391957 2.143156 1.089178 13 H 2.155971 3.396707 3.889880 3.418362 2.161601 14 H 4.829912 4.510526 3.353152 2.208524 2.791663 15 O 5.168755 4.339383 2.945870 2.499502 3.749473 16 S 5.190065 4.031677 2.760867 3.099864 4.494255 17 O 6.457412 5.209214 4.048544 4.491997 5.886409 18 H 4.034839 2.702566 2.171763 3.339907 4.472392 19 H 4.829893 4.510562 3.353167 2.208520 2.791596 6 7 8 9 10 6 C 0.000000 7 H 4.763656 0.000000 8 H 2.155762 4.743893 0.000000 9 H 3.396636 2.540314 2.491334 0.000000 10 C 4.338693 1.149415 4.645428 2.620475 0.000000 11 C 3.784939 4.011036 5.426015 4.760555 3.196054 12 H 2.153130 5.400862 4.296687 4.941653 4.747633 13 H 1.087808 5.822745 2.481849 4.297612 5.426080 14 H 4.122397 4.909182 5.891976 5.424456 3.957864 15 O 4.930529 3.544460 6.235865 4.982610 2.741866 16 S 5.378752 2.420128 6.155508 4.337872 1.734426 17 O 6.745005 3.112368 7.367261 5.317023 2.742819 18 H 4.763740 1.793433 4.743988 2.540341 1.149414 19 H 4.122326 4.567580 5.891968 5.424512 3.957886 11 12 13 14 15 11 C 0.000000 12 H 2.597845 0.000000 13 H 4.630331 2.489051 0.000000 14 H 1.117138 2.648173 4.842542 0.000000 15 O 1.461593 4.040517 5.882499 2.072493 0.000000 16 S 2.776737 5.088739 6.436723 3.453467 1.597826 17 O 4.048947 6.460355 7.811647 4.624551 2.678363 18 H 4.010965 5.400905 5.822836 4.567462 3.544370 19 H 1.117138 2.648012 4.842457 1.805270 2.072504 16 17 18 19 16 S 0.000000 17 O 1.392158 0.000000 18 H 2.420075 3.112508 0.000000 19 H 3.453465 4.624423 4.909143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015063 -1.042693 -0.000044 2 6 0 -1.703435 -1.515275 0.000099 3 6 0 -0.619878 -0.637497 0.000057 4 6 0 -0.850119 0.745480 0.000041 5 6 0 -2.165139 1.210784 -0.000060 6 6 0 -3.248331 0.333509 -0.000139 7 1 0 0.795742 -2.018991 -0.896602 8 1 0 -3.854019 -1.735416 -0.000037 9 1 0 -1.512392 -2.586021 0.000164 10 6 0 0.770987 -1.300303 0.000075 11 6 0 0.220412 1.847970 0.000070 12 1 0 -2.340275 2.285790 -0.000178 13 1 0 -4.268313 0.711610 -0.000207 14 1 0 0.139885 2.501228 0.902714 15 8 0 1.582782 1.318631 0.000084 16 16 0 2.104733 -0.191540 0.000049 17 8 0 3.428637 -0.622103 -0.000272 18 1 0 0.795787 -2.018890 0.896830 19 1 0 0.139898 2.501255 -0.902556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4396106 0.6626530 0.5246387 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 337.5168048281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000002 0.000000 -0.004426 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140015752241E-01 A.U. after 18 cycles NFock= 17 Conv=0.10D-07 -V/T= 0.9996 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 -0.001251985 -0.001521358 0.000005633 2 6 -0.003425872 -0.009492612 -0.000010432 3 6 0.037414455 0.007924702 0.000002850 4 6 0.014864853 0.022200549 -0.000001612 5 6 -0.008959391 0.002773924 -0.000006795 6 6 -0.002308265 -0.000630248 0.000006681 7 1 -0.001589706 0.013189064 0.014345785 8 1 0.000638256 -0.000690705 -0.000001609 9 1 -0.001025471 -0.002356058 0.000000968 10 6 -0.047622843 -0.056169305 -0.000013107 11 6 0.010753183 -0.011801344 -0.000008216 12 1 -0.002413883 0.000232263 0.000004249 13 1 -0.000208819 0.000856902 -0.000002183 14 1 0.003991620 -0.005643402 -0.004402883 15 8 -0.046942004 -0.000573921 0.000004959 16 16 0.018415595 0.050437680 0.000046923 17 8 0.027272338 -0.016285315 -0.000030410 18 1 -0.001594648 0.013193946 -0.014340287 19 1 0.003992586 -0.005644762 0.004399487 ------------------------------------------------------------------- Cartesian Forces: Max 0.056169305 RMS 0.016256015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038682024 RMS 0.008472265 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.54D-02 DEPred=-2.84D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 8.4853D-01 1.2216D+00 Trust test= 1.25D+00 RLast= 4.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02022 Eigenvalues --- 0.02125 0.02155 0.02202 0.02286 0.02400 Eigenvalues --- 0.04245 0.05628 0.05834 0.06795 0.07825 Eigenvalues --- 0.08527 0.11838 0.12256 0.12397 0.12755 Eigenvalues --- 0.14768 0.16000 0.16000 0.16005 0.16389 Eigenvalues --- 0.22000 0.22551 0.23581 0.24094 0.24573 Eigenvalues --- 0.25003 0.33648 0.33663 0.33680 0.33686 Eigenvalues --- 0.37118 0.37230 0.37230 0.37611 0.39411 Eigenvalues --- 0.39720 0.40303 0.40868 0.42467 0.43364 Eigenvalues --- 0.48134 0.48426 0.49937 0.51909 0.63412 Eigenvalues --- 1.15377 RFO step: Lambda=-1.96122548D-02 EMin= 1.80536255D-02 Quartic linear search produced a step of 0.34066. Iteration 1 RMS(Cart)= 0.03808116 RMS(Int)= 0.00249922 Iteration 2 RMS(Cart)= 0.00250372 RMS(Int)= 0.00033049 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00033046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00230 0.00434 0.00745 0.01184 2.64644 R2 2.63774 0.00301 -0.00365 0.00739 0.00385 2.64159 R3 2.05599 0.00029 -0.00210 0.00015 -0.00196 2.05404 R4 2.63520 0.01340 -0.01337 0.04247 0.02905 2.66425 R5 2.05537 0.00149 -0.00202 0.00444 0.00242 2.05779 R6 2.64942 0.00316 -0.02472 0.01366 -0.01183 2.63759 R7 2.91154 -0.02784 -0.01912 -0.05407 -0.07344 2.83810 R8 2.63601 0.01217 -0.01168 0.03738 0.02565 2.66165 R9 2.90399 -0.02144 -0.01583 -0.04517 -0.06152 2.84247 R10 2.63406 0.00237 0.00371 0.00723 0.01099 2.64505 R11 2.05825 0.00142 -0.00151 0.00416 0.00266 2.06091 R12 2.05566 0.00020 -0.00211 -0.00019 -0.00231 2.05335 R13 2.17208 -0.01918 -0.00911 -0.04666 -0.05577 2.11631 R14 3.27759 0.03868 0.06122 0.06508 0.12676 3.40435 R15 2.17208 -0.01918 -0.00911 -0.04666 -0.05577 2.11631 R16 2.11108 -0.00760 -0.00396 -0.01567 -0.01963 2.09146 R17 2.76201 -0.02428 -0.01031 -0.04440 -0.05452 2.70749 R18 2.11108 -0.00760 -0.00396 -0.01567 -0.01963 2.09146 R19 3.01945 0.01250 0.03280 0.02909 0.06249 3.08195 R20 2.63080 0.02640 -0.06568 0.07051 0.00484 2.63564 A1 2.08452 0.00142 -0.00317 0.00635 0.00315 2.08768 A2 2.10555 -0.00163 -0.00115 -0.00861 -0.00975 2.09581 A3 2.09311 0.00021 0.00431 0.00226 0.00659 2.09970 A4 2.11491 0.00003 -0.00058 0.00029 -0.00048 2.11442 A5 2.09318 -0.00217 -0.00169 -0.01555 -0.01714 2.07604 A6 2.07510 0.00214 0.00227 0.01526 0.01763 2.09273 A7 2.08669 -0.00206 0.00405 -0.01044 -0.00623 2.08046 A8 2.01602 0.00022 -0.01787 0.00635 -0.01082 2.00521 A9 2.18047 0.00184 0.01382 0.00408 0.01705 2.19752 A10 2.07586 0.00001 0.00469 0.00396 0.00896 2.08481 A11 2.20593 0.00004 0.01252 -0.01469 -0.00332 2.20261 A12 2.00140 -0.00006 -0.01721 0.01073 -0.00564 1.99576 A13 2.12075 -0.00045 -0.00078 -0.00395 -0.00493 2.11583 A14 2.07238 0.00225 0.00301 0.01591 0.01903 2.09141 A15 2.09005 -0.00180 -0.00223 -0.01196 -0.01410 2.07595 A16 2.08364 0.00105 -0.00421 0.00378 -0.00047 2.08317 A17 2.09369 0.00036 0.00485 0.00325 0.00811 2.10181 A18 2.10585 -0.00141 -0.00064 -0.00703 -0.00765 2.09821 A19 1.86337 0.00168 -0.00229 0.01671 0.01455 1.87792 A20 2.00334 0.00338 -0.00377 0.02857 0.02507 2.02841 A21 1.86339 0.00168 -0.00229 0.01673 0.01455 1.87794 A22 1.96399 -0.00390 0.00765 -0.03422 -0.02699 1.93700 A23 1.78981 0.00126 -0.00804 0.00809 -0.00064 1.78917 A24 1.96392 -0.00390 0.00763 -0.03425 -0.02703 1.93689 A25 1.94908 -0.00206 0.00622 -0.00240 0.00366 1.95274 A26 1.97090 0.00785 -0.01119 0.01357 0.00180 1.97270 A27 1.94907 -0.00207 0.00621 -0.00241 0.00365 1.95272 A28 1.85351 -0.00342 -0.00553 -0.01252 -0.01787 1.83564 A29 1.88146 0.00290 0.01026 0.01571 0.02554 1.90701 A30 1.85352 -0.00342 -0.00552 -0.01250 -0.01784 1.83568 A31 2.27416 0.00593 0.02149 0.03638 0.05888 2.33303 A32 1.93157 -0.01903 -0.03287 -0.06791 -0.09948 1.83210 A33 2.13361 -0.01372 -0.02747 -0.07580 -0.10392 2.02969 A34 2.21800 0.03275 0.06034 0.14372 0.20340 2.42140 D1 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00002 D2 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D3 3.14156 0.00000 0.00001 0.00001 0.00002 3.14159 D4 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00001 D5 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D6 -3.14155 0.00000 -0.00001 -0.00002 -0.00004 -3.14158 D7 3.14152 0.00000 0.00002 0.00003 0.00005 3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00014 0.00000 -0.00004 -0.00006 -0.00009 0.00005 D10 -3.14148 0.00000 -0.00002 -0.00003 -0.00006 -3.14154 D11 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D12 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 D13 -0.00011 0.00000 0.00001 0.00004 0.00005 -0.00005 D14 3.14153 0.00000 0.00001 0.00004 0.00004 3.14158 D15 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 0.95232 0.00142 -0.00555 0.01165 0.00600 0.95833 D18 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14155 D19 -0.95236 -0.00142 0.00555 -0.01163 -0.00600 -0.95836 D20 -2.18930 0.00142 -0.00554 0.01168 0.00604 -2.18326 D21 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00005 D22 2.18919 -0.00142 0.00556 -0.01160 -0.00596 2.18324 D23 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D24 -3.14148 0.00000 -0.00002 -0.00003 -0.00005 -3.14154 D25 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D26 0.00007 0.00000 -0.00002 -0.00003 -0.00005 0.00002 D27 -2.08746 0.00041 0.01054 0.00839 0.01916 -2.06830 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 2.08752 -0.00041 -0.01054 -0.00841 -0.01918 2.06834 D30 1.05418 0.00041 0.01053 0.00838 0.01915 1.07333 D31 -3.14152 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D32 -1.05403 -0.00041 -0.01054 -0.00841 -0.01919 -1.07322 D33 0.00006 0.00000 -0.00003 -0.00003 -0.00006 0.00000 D34 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14158 D35 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D36 -0.00012 0.00000 0.00003 0.00004 0.00007 -0.00004 D37 0.00005 -0.00001 -0.00002 -0.00009 -0.00010 -0.00005 D38 -3.14131 0.00001 0.00002 0.00012 0.00012 -3.14119 D39 2.13586 0.00175 0.00016 0.01719 0.01699 2.15285 D40 -1.00550 0.00176 0.00021 0.01740 0.01721 -0.98829 D41 -2.13573 -0.00176 -0.00020 -0.01736 -0.01717 -2.15290 D42 1.00610 -0.00175 -0.00016 -0.01715 -0.01695 0.98915 D43 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 D44 2.14176 -0.00010 -0.00331 -0.00329 -0.00659 2.13517 D45 -2.14172 0.00009 0.00330 0.00323 0.00650 -2.13522 D46 -0.00006 0.00001 0.00002 0.00008 0.00010 0.00005 D47 3.14129 -0.00002 -0.00003 -0.00018 -0.00027 3.14102 Item Value Threshold Converged? Maximum Force 0.038682 0.000450 NO RMS Force 0.008472 0.000300 NO Maximum Displacement 0.256129 0.001800 NO RMS Displacement 0.038053 0.001200 NO Predicted change in Energy=-1.378526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.361425 0.675174 0.419980 2 6 0 -2.961424 0.710004 0.419826 3 6 0 -2.262420 1.934379 0.419937 4 6 0 -2.982871 3.129816 0.420265 5 6 0 -4.390790 3.089873 0.420413 6 6 0 -5.082221 1.872875 0.420270 7 1 0 -0.480385 1.167981 -0.453954 8 1 0 -4.882670 -0.278642 0.419886 9 1 0 -2.410824 -0.229473 0.419602 10 6 0 -0.765902 1.807857 0.419672 11 6 0 -2.401834 4.517232 0.420445 12 1 0 -4.959874 4.020205 0.420616 13 1 0 -6.168745 1.861200 0.420402 14 1 0 -2.694433 5.086881 1.323098 15 8 0 -0.969110 4.524834 0.420237 16 16 0 0.163334 3.351211 0.419878 17 8 0 1.553245 3.235499 0.419131 18 1 0 -0.480073 1.167693 1.292984 19 1 0 -2.694736 5.087218 -0.481899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400435 0.000000 3 C 2.447738 1.409859 0.000000 4 C 2.815258 2.419907 1.395751 0.000000 5 C 2.414877 2.776124 2.421802 1.408486 0.000000 6 C 1.397867 2.418687 2.820472 2.446870 1.399701 7 H 4.008627 2.669979 2.127604 3.297801 4.444035 8 H 1.086950 2.160696 3.429748 3.902156 3.404238 9 H 2.150171 1.088934 2.168935 3.407648 3.865013 10 C 3.769716 2.454709 1.501856 2.581187 3.844915 11 C 4.312935 3.848133 2.586613 1.504170 2.448122 12 H 3.398142 3.866682 3.409828 2.168256 1.090584 13 H 2.161727 3.407662 3.907011 3.429167 2.161195 14 H 4.801837 4.477080 3.307659 2.174490 2.771373 15 O 5.131051 4.303748 2.895359 2.449756 3.710391 16 S 5.256864 4.091465 2.809216 3.153985 4.561616 17 O 6.445044 5.173042 4.031403 4.537347 5.945818 18 H 4.008691 2.670016 2.127623 3.297812 4.444082 19 H 4.801809 4.477079 3.307657 2.174475 2.771309 6 7 8 9 10 6 C 0.000000 7 H 4.736881 0.000000 8 H 2.160750 4.715551 0.000000 9 H 3.399445 2.538222 2.472335 0.000000 10 C 4.316808 1.119903 4.615328 2.618488 0.000000 11 C 3.765249 3.959043 5.399532 4.746714 3.164962 12 H 2.150813 5.381995 4.299540 4.955544 4.741717 13 H 1.086587 5.796766 2.496580 4.300336 5.403106 14 H 4.104445 4.839184 5.864555 5.400034 3.909912 15 O 4.893932 3.503073 6.195912 4.968096 2.724566 16 S 5.449892 2.438124 6.215946 4.409942 1.801505 17 O 6.773932 3.028623 7.332815 5.264966 2.723344 18 H 4.736948 1.746938 4.715617 2.538241 1.119903 19 H 4.104388 4.501616 5.864531 5.400047 3.909915 11 12 13 14 15 11 C 0.000000 12 H 2.605879 0.000000 13 H 4.609135 2.474403 0.000000 14 H 1.106751 2.661671 4.826046 0.000000 15 O 1.432744 4.022542 5.842187 2.026769 0.000000 16 S 2.817746 5.166702 6.505026 3.463408 1.630896 17 O 4.157582 6.560219 7.843330 4.720968 2.832783 18 H 3.959028 5.382050 5.796839 4.501593 3.503033 19 H 1.106752 2.661559 4.825980 1.804997 2.026798 16 17 18 19 16 S 0.000000 17 O 1.394719 0.000000 18 H 2.438040 3.028832 0.000000 19 H 3.463450 4.720811 4.839175 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000792 -1.086089 -0.000027 2 6 0 -1.674274 -1.535049 0.000058 3 6 0 -0.596701 -0.625906 0.000049 4 6 0 -0.861888 0.744421 0.000016 5 6 0 -2.197600 1.191303 -0.000075 6 6 0 -3.265524 0.286481 -0.000099 7 1 0 0.812955 -1.958832 -0.873378 8 1 0 -3.818372 -1.802346 -0.000023 9 1 0 -1.480508 -2.606605 0.000116 10 6 0 0.764929 -1.259573 0.000072 11 6 0 0.161012 1.847237 0.000023 12 1 0 -2.411868 2.260631 -0.000156 13 1 0 -4.289736 0.649332 -0.000155 14 1 0 0.082172 2.483000 0.902512 15 8 0 1.508888 1.361454 0.000065 16 16 0 2.168421 -0.130135 0.000135 17 8 0 3.433673 -0.716974 -0.000346 18 1 0 0.812980 -1.958781 0.873560 19 1 0 0.082178 2.482977 -0.902485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4154154 0.6574457 0.5201662 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 337.3663971020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000004 0.000000 -0.005813 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316436876553E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007515644 0.000599937 0.000001226 2 6 -0.010218301 -0.001808965 -0.000000801 3 6 0.012409441 -0.004395556 -0.000000436 4 6 -0.008191145 0.008447034 -0.000000006 5 6 -0.005266579 -0.006844844 -0.000001899 6 6 0.003795804 0.005668074 0.000002078 7 1 0.002483715 0.005809098 0.002856958 8 1 -0.000101165 -0.000475348 -0.000000538 9 1 -0.000033310 0.000290861 -0.000000102 10 6 -0.017252278 -0.023247210 -0.000015294 11 6 0.011291142 -0.005187746 -0.000012258 12 1 0.000537406 -0.000316570 0.000001417 13 1 -0.000356498 0.000079289 -0.000000728 14 1 -0.000391167 -0.000317329 0.000350806 15 8 -0.006073969 -0.008956749 -0.000002861 16 16 -0.013506728 0.042694186 0.000066452 17 8 0.021268045 -0.017532477 -0.000039100 18 1 0.002481955 0.005810650 -0.002854806 19 1 -0.000392013 -0.000316334 -0.000350108 ------------------------------------------------------------------- Cartesian Forces: Max 0.042694186 RMS 0.008953787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022715862 RMS 0.004579575 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-02 DEPred=-1.38D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.4270D+00 1.0189D+00 Trust test= 1.28D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02018 Eigenvalues --- 0.02119 0.02151 0.02201 0.02284 0.02412 Eigenvalues --- 0.04130 0.05562 0.05765 0.06726 0.07746 Eigenvalues --- 0.08381 0.08689 0.12311 0.12486 0.12818 Eigenvalues --- 0.13013 0.16000 0.16001 0.16007 0.16113 Eigenvalues --- 0.22000 0.22547 0.23469 0.24129 0.24641 Eigenvalues --- 0.25210 0.33650 0.33672 0.33682 0.33687 Eigenvalues --- 0.37125 0.37230 0.37230 0.37905 0.39224 Eigenvalues --- 0.39770 0.40051 0.41014 0.42379 0.44162 Eigenvalues --- 0.47522 0.48444 0.51656 0.54122 0.61675 Eigenvalues --- 1.15164 RFO step: Lambda=-7.31329811D-03 EMin= 1.80545054D-02 Quartic linear search produced a step of 0.65352. Iteration 1 RMS(Cart)= 0.04371915 RMS(Int)= 0.00545329 Iteration 2 RMS(Cart)= 0.00711557 RMS(Int)= 0.00058061 Iteration 3 RMS(Cart)= 0.00011582 RMS(Int)= 0.00057218 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64644 -0.00699 0.00774 -0.02365 -0.01584 2.63059 R2 2.64159 0.00081 0.00251 -0.00281 -0.00016 2.64143 R3 2.05404 0.00047 -0.00128 0.00119 -0.00008 2.05395 R4 2.66425 0.00224 0.01899 -0.00986 0.00906 2.67331 R5 2.05779 -0.00027 0.00158 -0.00389 -0.00231 2.05548 R6 2.63759 0.00455 -0.00773 0.00808 -0.00046 2.63712 R7 2.83810 -0.00584 -0.04800 -0.00038 -0.04876 2.78934 R8 2.66165 0.00091 0.01676 -0.01305 0.00365 2.66530 R9 2.84247 -0.00070 -0.04020 0.01237 -0.02824 2.81423 R10 2.64505 -0.00632 0.00718 -0.02191 -0.01466 2.63039 R11 2.06091 -0.00055 0.00174 -0.00496 -0.00322 2.05769 R12 2.05335 0.00036 -0.00151 0.00079 -0.00072 2.05263 R13 2.11631 -0.00491 -0.03645 -0.00277 -0.03922 2.07709 R14 3.40435 0.01495 0.08284 0.02414 0.10730 3.51165 R15 2.11631 -0.00491 -0.03644 -0.00277 -0.03922 2.07709 R16 2.09146 0.00023 -0.01283 0.00788 -0.00495 2.08651 R17 2.70749 -0.00488 -0.03563 -0.00137 -0.03667 2.67082 R18 2.09146 0.00023 -0.01283 0.00788 -0.00495 2.08651 R19 3.08195 -0.00758 0.04084 -0.00632 0.03517 3.11711 R20 2.63564 0.02265 0.00316 0.03954 0.04271 2.67834 A1 2.08768 0.00126 0.00206 0.00158 0.00363 2.09130 A2 2.09581 -0.00077 -0.00637 -0.00041 -0.00677 2.08904 A3 2.09970 -0.00049 0.00431 -0.00118 0.00314 2.10284 A4 2.11442 0.00033 -0.00032 0.00318 0.00264 2.11707 A5 2.07604 -0.00004 -0.01120 0.00543 -0.00566 2.07037 A6 2.09273 -0.00028 0.01152 -0.00861 0.00302 2.09575 A7 2.08046 -0.00201 -0.00407 -0.00644 -0.01030 2.07016 A8 2.00521 0.00402 -0.00707 0.01242 0.00622 2.01142 A9 2.19752 -0.00201 0.01114 -0.00598 0.00408 2.20160 A10 2.08481 -0.00067 0.00585 -0.00030 0.00580 2.09061 A11 2.20261 -0.00400 -0.00217 -0.01856 -0.02185 2.18077 A12 1.99576 0.00467 -0.00369 0.01886 0.01605 2.01181 A13 2.11583 -0.00009 -0.00322 0.00076 -0.00267 2.11316 A14 2.09141 -0.00026 0.01244 -0.00853 0.00401 2.09542 A15 2.07595 0.00035 -0.00921 0.00777 -0.00134 2.07460 A16 2.08317 0.00118 -0.00031 0.00121 0.00090 2.08407 A17 2.10181 -0.00051 0.00530 -0.00144 0.00387 2.10568 A18 2.09821 -0.00068 -0.00500 0.00022 -0.00477 2.09344 A19 1.87792 0.00250 0.00951 0.02645 0.03641 1.91432 A20 2.02841 0.00284 0.01638 0.01498 0.03155 2.05996 A21 1.87794 0.00251 0.00951 0.02646 0.03636 1.91430 A22 1.93700 -0.00461 -0.01764 -0.04115 -0.05975 1.87725 A23 1.78917 0.00153 -0.00042 0.01782 0.01401 1.80318 A24 1.93689 -0.00461 -0.01766 -0.04118 -0.05977 1.87713 A25 1.95274 -0.00190 0.00239 -0.01045 -0.00801 1.94473 A26 1.97270 0.00636 0.00118 0.02699 0.02788 2.00058 A27 1.95272 -0.00191 0.00238 -0.01045 -0.00804 1.94467 A28 1.83564 -0.00166 -0.01168 0.00209 -0.00946 1.82618 A29 1.90701 0.00077 0.01669 -0.00950 0.00699 1.91400 A30 1.83568 -0.00166 -0.01166 0.00212 -0.00943 1.82625 A31 2.33303 0.00084 0.03848 -0.01006 0.02955 2.36258 A32 1.83210 -0.00403 -0.06501 -0.00737 -0.07122 1.76087 A33 2.02969 -0.01868 -0.06792 -0.09961 -0.16811 1.86158 A34 2.42140 0.02272 0.13293 0.10698 0.23933 2.66073 D1 -0.00002 0.00000 0.00004 0.00000 0.00003 0.00001 D2 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D3 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14159 D4 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D5 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D6 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D7 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 D10 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D11 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D12 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 D13 -0.00005 0.00000 0.00003 0.00002 0.00005 0.00000 D14 3.14158 0.00000 0.00003 0.00004 0.00006 -3.14155 D15 3.14153 0.00000 0.00001 0.00001 0.00002 3.14156 D16 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D17 0.95833 0.00200 0.00392 0.02218 0.02618 0.98451 D18 -3.14155 0.00000 0.00002 0.00008 0.00009 -3.14146 D19 -0.95836 -0.00200 -0.00392 -0.02205 -0.02608 -0.98444 D20 -2.18326 0.00201 0.00395 0.02220 0.02621 -2.15705 D21 0.00005 0.00000 0.00004 0.00009 0.00012 0.00017 D22 2.18324 -0.00200 -0.00389 -0.02204 -0.02605 2.15719 D23 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D24 -3.14154 0.00000 -0.00004 -0.00001 -0.00004 -3.14158 D25 3.14159 0.00000 0.00002 -0.00004 -0.00001 3.14157 D26 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 D27 -2.06830 -0.00091 0.01252 -0.01397 -0.00135 -2.06965 D28 0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00005 D29 2.06834 0.00091 -0.01253 0.01390 0.00127 2.06961 D30 1.07333 -0.00091 0.01251 -0.01396 -0.00135 1.07198 D31 -3.14155 0.00000 -0.00002 -0.00004 -0.00005 3.14158 D32 -1.07322 0.00091 -0.01254 0.01392 0.00127 -1.07194 D33 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00002 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D36 -0.00004 0.00000 0.00005 -0.00001 0.00004 0.00000 D37 -0.00005 -0.00001 -0.00007 -0.00015 -0.00019 -0.00025 D38 -3.14119 0.00001 0.00008 0.00021 0.00014 -3.14105 D39 2.15285 0.00175 0.01110 0.01297 0.02255 2.17540 D40 -0.98829 0.00176 0.01125 0.01333 0.02289 -0.96540 D41 -2.15290 -0.00176 -0.01122 -0.01327 -0.02285 -2.17575 D42 0.98915 -0.00175 -0.01108 -0.01290 -0.02251 0.96663 D43 -0.00002 0.00000 -0.00003 -0.00004 -0.00011 -0.00013 D44 2.13517 0.00028 -0.00431 0.00437 -0.00004 2.13513 D45 -2.13522 -0.00028 0.00425 -0.00449 -0.00017 -2.13538 D46 0.00005 0.00001 0.00007 0.00014 0.00022 0.00026 D47 3.14102 -0.00003 -0.00017 -0.00046 -0.00081 3.14021 Item Value Threshold Converged? Maximum Force 0.022716 0.000450 NO RMS Force 0.004580 0.000300 NO Maximum Displacement 0.396287 0.001800 NO RMS Displacement 0.048525 0.001200 NO Predicted change in Energy=-7.454351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.350625 0.677633 0.419979 2 6 0 -2.959212 0.719749 0.419793 3 6 0 -2.261203 1.950207 0.419944 4 6 0 -2.997054 3.135939 0.420267 5 6 0 -4.406575 3.085726 0.420433 6 6 0 -5.082144 1.868717 0.420304 7 1 0 -0.463447 1.240368 -0.442574 8 1 0 -4.860219 -0.282408 0.419864 9 1 0 -2.409491 -0.218827 0.419545 10 6 0 -0.789342 1.839041 0.419697 11 6 0 -2.409718 4.504456 0.420407 12 1 0 -4.985188 4.008151 0.420673 13 1 0 -6.168212 1.851462 0.420443 14 1 0 -2.702388 5.068865 1.323123 15 8 0 -0.996802 4.538916 0.420249 16 16 0 0.204906 3.408976 0.420093 17 8 0 1.569444 3.025793 0.419028 18 1 0 -0.463213 1.239944 1.281585 19 1 0 -2.702675 5.069110 -0.482062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392050 0.000000 3 C 2.446453 1.414654 0.000000 4 C 2.806319 2.416487 1.395506 0.000000 5 C 2.408743 2.773573 2.427349 1.410415 0.000000 6 C 1.397784 2.413911 2.822117 2.439969 1.391943 7 H 4.021297 2.691388 2.116539 3.279764 4.438287 8 H 1.086906 2.148986 3.426288 3.893132 3.398547 9 H 2.138140 1.087712 2.174098 3.405832 3.861142 10 C 3.745878 2.441547 1.476053 2.560456 3.826041 11 C 4.290885 3.824389 2.558562 1.489228 2.449536 12 H 3.390431 3.862405 3.413976 2.171044 1.088881 13 H 2.163677 3.402713 3.908257 3.421421 2.150994 14 H 4.776534 4.449357 3.276645 2.153643 2.766214 15 O 5.114453 4.293843 2.880993 2.443226 3.706523 16 S 5.311600 4.152540 2.865257 3.213580 4.622796 17 O 6.368758 5.081984 3.978786 4.567826 5.976319 18 H 4.021261 2.691339 2.116523 3.279790 4.438311 19 H 4.776452 4.449281 3.276594 2.153603 2.766150 6 7 8 9 10 6 C 0.000000 7 H 4.740437 0.000000 8 H 2.162543 4.732256 0.000000 9 H 3.391300 2.580618 2.451552 0.000000 10 C 4.292904 1.099149 4.590488 2.619104 0.000000 11 C 3.753528 3.897048 5.377640 4.723283 3.119303 12 H 2.141630 5.371403 4.292379 4.949906 4.723364 13 H 1.086206 5.801947 2.502849 4.291163 5.378884 14 H 4.088920 4.773671 5.840225 5.372330 3.861047 15 O 4.880571 3.450992 6.178280 4.963044 2.707833 16 S 5.506840 2.427705 6.267520 4.471692 1.858285 17 O 6.751477 2.839497 7.230820 5.134149 2.640502 18 H 4.740431 1.724159 4.732207 2.580529 1.099150 19 H 4.088845 4.435648 5.840138 5.372256 3.861005 11 12 13 14 15 11 C 0.000000 12 H 2.622854 0.000000 13 H 4.600505 2.459848 0.000000 14 H 1.104133 2.674080 4.814400 0.000000 15 O 1.413337 4.023548 5.828026 2.001263 0.000000 16 S 2.834844 5.224566 6.560677 3.467428 1.649505 17 O 4.245018 6.627838 7.826262 4.820796 2.979120 18 H 3.897121 5.371444 5.801943 4.435794 3.451063 19 H 1.104133 2.674029 4.814324 1.805186 2.001318 16 17 18 19 16 S 0.000000 17 O 1.417319 0.000000 18 H 2.427602 2.839886 0.000000 19 H 3.467558 4.820592 4.773695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975282 -1.128376 -0.000008 2 6 0 -1.647835 -1.547528 0.000027 3 6 0 -0.583057 -0.616134 0.000035 4 6 0 -0.886660 0.745946 -0.000013 5 6 0 -2.233872 1.163425 -0.000068 6 6 0 -3.273029 0.237328 -0.000054 7 1 0 0.880064 -1.879402 -0.862037 8 1 0 -3.772998 -1.866626 -0.000006 9 1 0 -1.438431 -2.614893 0.000066 10 6 0 0.769782 -1.206524 0.000054 11 6 0 0.119171 1.844174 -0.000062 12 1 0 -2.475878 2.225073 -0.000117 13 1 0 -4.304017 0.579242 -0.000091 14 1 0 0.028951 2.473757 0.902486 15 8 0 1.464393 1.410703 0.000005 16 16 0 2.226187 -0.052355 0.000285 17 8 0 3.387992 -0.864143 -0.000474 18 1 0 0.879996 -1.879444 0.862122 19 1 0 0.028917 2.473627 -0.902699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3767541 0.6565270 0.5177372 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 337.4308480017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000007 -0.000001 -0.004753 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405187548286E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9988 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 0.002779541 -0.002115383 -0.000001062 2 6 -0.003963204 -0.000995688 0.000003098 3 6 -0.003752211 -0.004672022 -0.000003690 4 6 -0.008636036 -0.001408590 0.000000394 5 6 -0.001959631 -0.002588343 0.000002009 6 6 -0.000545301 0.003195739 -0.000000293 7 1 0.002991004 -0.001298934 -0.005113332 8 1 -0.001180787 -0.000576281 0.000000117 9 1 0.001510439 -0.000048719 -0.000000895 10 6 0.005587978 0.001500569 -0.000005914 11 6 0.004479603 0.001015508 -0.000017822 12 1 0.000729064 0.001032446 0.000000165 13 1 -0.000983851 -0.000761883 0.000000180 14 1 -0.002179031 0.002279455 0.002441293 15 8 0.021294601 -0.012894131 -0.000001663 16 16 -0.020297360 0.027834278 0.000060354 17 8 0.003310725 -0.010477010 -0.000036252 18 1 0.002994297 -0.001303296 0.005112296 19 1 -0.002179843 0.002282285 -0.002438983 ------------------------------------------------------------------- Cartesian Forces: Max 0.027834278 RMS 0.006292194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019808885 RMS 0.003464539 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.88D-03 DEPred=-7.45D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.7135D+00 1.0912D+00 Trust test= 1.19D+00 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02017 Eigenvalues --- 0.02118 0.02150 0.02200 0.02284 0.02395 Eigenvalues --- 0.04124 0.05413 0.05603 0.06315 0.06565 Eigenvalues --- 0.07883 0.08475 0.12436 0.12554 0.13038 Eigenvalues --- 0.13085 0.16000 0.16001 0.16010 0.16092 Eigenvalues --- 0.22000 0.22541 0.23175 0.24006 0.24598 Eigenvalues --- 0.25063 0.33651 0.33671 0.33685 0.33709 Eigenvalues --- 0.37189 0.37230 0.37230 0.38011 0.39410 Eigenvalues --- 0.39688 0.40133 0.41212 0.42626 0.44909 Eigenvalues --- 0.46761 0.48443 0.52151 0.55870 0.64132 Eigenvalues --- 1.14277 RFO step: Lambda=-2.97170750D-03 EMin= 1.80537888D-02 Quartic linear search produced a step of 0.27938. Iteration 1 RMS(Cart)= 0.02819949 RMS(Int)= 0.00162302 Iteration 2 RMS(Cart)= 0.00162209 RMS(Int)= 0.00022532 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00022532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63059 0.00003 -0.00443 0.00326 -0.00116 2.62944 R2 2.64143 0.00343 -0.00004 0.00962 0.00960 2.65103 R3 2.05395 0.00106 -0.00002 0.00375 0.00373 2.05768 R4 2.67331 0.00186 0.00253 0.00532 0.00784 2.68115 R5 2.05548 0.00081 -0.00064 0.00357 0.00292 2.05840 R6 2.63712 0.00411 -0.00013 0.00881 0.00857 2.64570 R7 2.78934 0.00793 -0.01362 0.01466 0.00095 2.79029 R8 2.66530 0.00119 0.00102 0.00400 0.00501 2.67031 R9 2.81423 0.00978 -0.00789 0.01928 0.01137 2.82561 R10 2.63039 0.00045 -0.00410 0.00389 -0.00020 2.63019 R11 2.05769 0.00049 -0.00090 0.00258 0.00169 2.05937 R12 2.05263 0.00100 -0.00020 0.00355 0.00335 2.05598 R13 2.07709 0.00561 -0.01096 0.01253 0.00158 2.07867 R14 3.51165 0.00049 0.02998 0.00347 0.03345 3.54510 R15 2.07709 0.00561 -0.01096 0.01254 0.00158 2.07868 R16 2.08651 0.00374 -0.00138 0.00823 0.00685 2.09336 R17 2.67082 0.00784 -0.01025 0.01117 0.00100 2.67182 R18 2.08651 0.00374 -0.00138 0.00823 0.00685 2.09336 R19 3.11711 -0.01981 0.00982 -0.01925 -0.00933 3.10779 R20 2.67834 0.00602 0.01193 0.00835 0.02028 2.69863 A1 2.09130 0.00007 0.00101 -0.00085 0.00016 2.09146 A2 2.08904 0.00076 -0.00189 0.00588 0.00399 2.09304 A3 2.10284 -0.00083 0.00088 -0.00503 -0.00415 2.09869 A4 2.11707 -0.00015 0.00074 -0.00007 0.00063 2.11770 A5 2.07037 0.00139 -0.00158 0.00893 0.00737 2.07774 A6 2.09575 -0.00124 0.00084 -0.00886 -0.00800 2.08774 A7 2.07016 0.00009 -0.00288 0.00106 -0.00176 2.06840 A8 2.01142 0.00386 0.00174 0.00872 0.01061 2.02204 A9 2.20160 -0.00395 0.00114 -0.00979 -0.00885 2.19275 A10 2.09061 -0.00045 0.00162 -0.00141 0.00023 2.09084 A11 2.18077 -0.00346 -0.00610 -0.00789 -0.01412 2.16665 A12 2.01181 0.00391 0.00448 0.00930 0.01389 2.02570 A13 2.11316 0.00003 -0.00074 0.00067 -0.00011 2.11305 A14 2.09542 -0.00121 0.00112 -0.00794 -0.00681 2.08861 A15 2.07460 0.00119 -0.00038 0.00728 0.00692 2.08152 A16 2.08407 0.00041 0.00025 0.00060 0.00085 2.08492 A17 2.10568 -0.00097 0.00108 -0.00546 -0.00438 2.10129 A18 2.09344 0.00056 -0.00133 0.00487 0.00353 2.09697 A19 1.91432 0.00104 0.01017 0.00687 0.01719 1.93151 A20 2.05996 0.00102 0.00882 0.00618 0.01506 2.07503 A21 1.91430 0.00104 0.01016 0.00690 0.01714 1.93144 A22 1.87725 -0.00202 -0.01669 -0.01530 -0.03231 1.84494 A23 1.80318 0.00086 0.00391 0.01090 0.01318 1.81636 A24 1.87713 -0.00202 -0.01670 -0.01531 -0.03229 1.84484 A25 1.94473 -0.00096 -0.00224 -0.00681 -0.00915 1.93558 A26 2.00058 0.00269 0.00779 0.01497 0.02278 2.02336 A27 1.94467 -0.00096 -0.00225 -0.00678 -0.00914 1.93553 A28 1.82618 -0.00009 -0.00264 0.00428 0.00166 1.82784 A29 1.91400 -0.00057 0.00195 -0.00947 -0.00764 1.90636 A30 1.82625 -0.00009 -0.00263 0.00431 0.00168 1.82793 A31 2.36258 -0.00100 0.00825 -0.01280 -0.00437 2.35821 A32 1.76087 0.00471 -0.01990 0.00932 -0.01050 1.75038 A33 1.86158 -0.01466 -0.04697 -0.06108 -0.10809 1.75349 A34 2.66073 0.00996 0.06686 0.05176 0.11858 2.77931 D1 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D6 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D7 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 D10 -3.14158 0.00000 -0.00001 -0.00001 -0.00003 3.14158 D11 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D12 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 D13 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 D14 -3.14155 0.00000 0.00002 0.00001 0.00002 -3.14153 D15 3.14156 0.00000 0.00001 0.00002 0.00004 -3.14159 D16 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 D17 0.98451 0.00107 0.00731 0.01026 0.01769 1.00220 D18 -3.14146 0.00000 0.00002 0.00006 0.00007 -3.14138 D19 -0.98444 -0.00107 -0.00729 -0.01013 -0.01756 -1.00199 D20 -2.15705 0.00107 0.00732 0.01026 0.01768 -2.13937 D21 0.00017 0.00000 0.00003 0.00005 0.00006 0.00023 D22 2.15719 -0.00107 -0.00728 -0.01013 -0.01757 2.13962 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D25 3.14157 0.00000 0.00000 -0.00002 -0.00001 3.14156 D26 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 D27 -2.06965 -0.00106 -0.00038 -0.01103 -0.01133 -2.08099 D28 -0.00005 0.00000 -0.00001 -0.00004 -0.00004 -0.00009 D29 2.06961 0.00106 0.00035 0.01100 0.01128 2.08089 D30 1.07198 -0.00106 -0.00038 -0.01104 -0.01134 1.06064 D31 3.14158 0.00000 -0.00001 -0.00005 -0.00005 3.14153 D32 -1.07194 0.00106 0.00036 0.01100 0.01128 -1.06067 D33 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D34 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D35 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D36 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D37 -0.00025 0.00000 -0.00005 -0.00008 -0.00012 -0.00036 D38 -3.14105 0.00000 0.00004 0.00014 0.00006 -3.14099 D39 2.17540 0.00043 0.00630 0.00067 0.00633 2.18173 D40 -0.96540 0.00043 0.00640 0.00089 0.00650 -0.95890 D41 -2.17575 -0.00043 -0.00638 -0.00087 -0.00652 -2.18227 D42 0.96663 -0.00043 -0.00629 -0.00065 -0.00634 0.96029 D43 -0.00013 0.00000 -0.00003 -0.00001 -0.00006 -0.00019 D44 2.13513 0.00035 -0.00001 0.00346 0.00350 2.13863 D45 -2.13538 -0.00036 -0.00005 -0.00353 -0.00364 -2.13902 D46 0.00026 0.00000 0.00006 0.00007 0.00012 0.00039 D47 3.14021 -0.00004 -0.00023 -0.00058 -0.00092 3.13929 Item Value Threshold Converged? Maximum Force 0.019809 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.227210 0.001800 NO RMS Displacement 0.028478 0.001200 NO Predicted change in Energy=-2.117917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351838 0.670042 0.419979 2 6 0 -2.961152 0.715775 0.419778 3 6 0 -2.263540 1.951227 0.419932 4 6 0 -3.006229 3.138041 0.420256 5 6 0 -4.418215 3.082771 0.420449 6 6 0 -5.089324 1.863416 0.420323 7 1 0 -0.437328 1.281312 -0.447722 8 1 0 -4.863683 -0.291035 0.419861 9 1 0 -2.401295 -0.218593 0.419514 10 6 0 -0.789894 1.858574 0.419705 11 6 0 -2.402290 4.505893 0.420376 12 1 0 -4.994256 4.007856 0.420710 13 1 0 -6.177013 1.838350 0.420477 14 1 0 -2.704826 5.071391 1.323598 15 8 0 -0.989379 4.557886 0.420255 16 16 0 0.217736 3.440978 0.420228 17 8 0 1.541617 2.905559 0.418989 18 1 0 -0.437159 1.280766 1.286706 19 1 0 -2.705093 5.071608 -0.482624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391438 0.000000 3 C 2.449984 1.418803 0.000000 4 C 2.810993 2.422685 1.400042 0.000000 5 C 2.413642 2.779515 2.433725 1.413067 0.000000 6 C 1.402864 2.417891 2.827149 2.442121 1.391839 7 H 4.055853 2.728017 2.129943 3.286348 4.454934 8 H 1.088878 2.152508 3.433436 3.899833 3.403088 9 H 2.143430 1.089259 2.174188 3.410710 3.868718 10 C 3.755003 2.453640 1.476556 2.559137 3.829279 11 C 4.302847 3.831099 2.558432 1.495247 2.467636 12 H 3.399073 3.869278 3.418558 2.169983 1.089773 13 H 2.167074 3.406162 3.915101 3.426816 2.154520 14 H 4.785504 4.455781 3.278227 2.155160 2.775966 15 O 5.140181 4.318530 2.901406 2.466505 3.732677 16 S 5.344071 4.187130 2.894147 3.238167 4.649769 17 O 6.303201 5.007003 3.923005 4.553785 5.962466 18 H 4.055725 2.727878 2.129901 3.286385 4.454933 19 H 4.785419 4.455690 3.278163 2.155123 2.775932 6 7 8 9 10 6 C 0.000000 7 H 4.767957 0.000000 8 H 2.166234 4.776777 0.000000 9 H 3.400039 2.618966 2.463454 0.000000 10 C 4.299433 1.099983 4.606145 2.628923 0.000000 11 C 3.768666 3.874609 5.391565 4.724487 3.099697 12 H 2.146546 5.380874 4.300873 4.958460 4.721872 13 H 1.087978 5.831642 2.501823 4.299659 5.387158 14 H 4.097907 4.758553 5.850899 5.375262 3.847881 15 O 4.906090 3.434250 6.206631 4.980789 2.706673 16 S 5.536569 2.417975 6.304660 4.500198 1.875986 17 O 6.712335 2.702885 7.158637 5.030595 2.555801 18 H 4.767886 1.734428 4.776619 2.618765 1.099988 19 H 4.097849 4.417048 5.850805 5.375163 3.847827 11 12 13 14 15 11 C 0.000000 12 H 2.639381 0.000000 13 H 4.622155 2.470965 0.000000 14 H 1.107758 2.681008 4.829520 0.000000 15 O 1.413868 4.042472 5.857254 2.005612 0.000000 16 S 2.828177 5.242730 6.592514 3.466367 1.644570 17 O 4.256228 6.628174 7.792059 4.851951 3.022602 18 H 3.874753 5.380901 5.831567 4.417297 3.434413 19 H 1.107759 2.681016 4.829469 1.806222 2.005686 16 17 18 19 16 S 0.000000 17 O 1.428053 0.000000 18 H 2.417889 2.703413 0.000000 19 H 3.466558 4.851723 4.758627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973514 -1.143016 0.000008 2 6 0 -1.644201 -1.554143 0.000016 3 6 0 -0.581236 -0.614404 0.000012 4 6 0 -0.895427 0.749928 -0.000039 5 6 0 -2.247987 1.159000 -0.000056 6 6 0 -3.280644 0.225815 -0.000022 7 1 0 0.925962 -1.844420 -0.867210 8 1 0 -3.771265 -1.884129 0.000018 9 1 0 -1.420333 -2.620148 0.000043 10 6 0 0.781272 -1.183426 0.000037 11 6 0 0.122261 1.845406 -0.000121 12 1 0 -2.490184 2.221519 -0.000086 13 1 0 -4.316835 0.557484 -0.000035 14 1 0 0.021010 2.478946 0.902931 15 8 0 1.474625 1.432934 -0.000031 16 16 0 2.250595 -0.017059 0.000374 17 8 0 3.326901 -0.955621 -0.000541 18 1 0 0.925808 -1.844546 0.867218 19 1 0 0.020969 2.478774 -0.903291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3398493 0.6572117 0.5164082 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 337.1185101839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430561173917E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001303590 0.000884675 -0.000000566 2 6 -0.001254616 0.001846203 0.000003241 3 6 -0.006656372 -0.003251477 -0.000003998 4 6 -0.003420526 -0.003488233 0.000000043 5 6 0.001144526 -0.001909449 0.000001511 6 6 0.001542564 0.000814407 -0.000001116 7 1 0.001081920 -0.002171357 -0.004005192 8 1 -0.000385866 0.000416297 0.000000233 9 1 0.000635441 0.000507315 -0.000000512 10 6 0.004513117 0.006411627 0.000005116 11 6 -0.001154527 0.000134166 -0.000019369 12 1 0.000590221 0.000172987 -0.000000391 13 1 0.000174922 -0.000488467 0.000000170 14 1 -0.001030108 0.001351593 0.001257826 15 8 0.020859530 -0.013612236 0.000001446 16 16 -0.018908366 0.016065934 0.000047204 17 8 0.000907789 -0.002861462 -0.000031951 18 1 0.001086373 -0.002175420 0.004002090 19 1 -0.001029611 0.001352899 -0.001255787 ------------------------------------------------------------------- Cartesian Forces: Max 0.020859530 RMS 0.005055017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020384148 RMS 0.002464393 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.54D-03 DEPred=-2.12D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.8352D+00 5.5842D-01 Trust test= 1.20D+00 RLast= 1.86D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02121 0.02152 0.02199 0.02284 0.02366 Eigenvalues --- 0.04205 0.05318 0.05497 0.06465 0.07086 Eigenvalues --- 0.07893 0.08707 0.12523 0.12561 0.13062 Eigenvalues --- 0.13195 0.15991 0.16000 0.16004 0.16018 Eigenvalues --- 0.21998 0.22309 0.22621 0.23983 0.24488 Eigenvalues --- 0.24864 0.33647 0.33662 0.33685 0.33693 Eigenvalues --- 0.37205 0.37230 0.37230 0.37563 0.39130 Eigenvalues --- 0.39507 0.39940 0.40992 0.42806 0.44882 Eigenvalues --- 0.45784 0.48448 0.51643 0.52649 0.65367 Eigenvalues --- 1.10337 RFO step: Lambda=-9.10667550D-04 EMin= 1.80528121D-02 Quartic linear search produced a step of 0.28385. Iteration 1 RMS(Cart)= 0.00945354 RMS(Int)= 0.00014890 Iteration 2 RMS(Cart)= 0.00016075 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62944 -0.00166 -0.00033 -0.00444 -0.00476 2.62467 R2 2.65103 -0.00118 0.00272 -0.00433 -0.00160 2.64942 R3 2.05768 -0.00019 0.00106 -0.00090 0.00016 2.05784 R4 2.68115 -0.00288 0.00223 -0.00766 -0.00544 2.67571 R5 2.05840 -0.00011 0.00083 -0.00042 0.00041 2.05881 R6 2.64570 -0.00188 0.00243 -0.00380 -0.00137 2.64433 R7 2.79029 0.00372 0.00027 0.00553 0.00580 2.79608 R8 2.67031 -0.00270 0.00142 -0.00689 -0.00547 2.66484 R9 2.82561 0.00364 0.00323 0.00451 0.00775 2.83335 R10 2.63019 -0.00158 -0.00006 -0.00438 -0.00443 2.62576 R11 2.05937 -0.00017 0.00048 -0.00049 -0.00001 2.05936 R12 2.05598 -0.00016 0.00095 -0.00077 0.00018 2.05616 R13 2.07867 0.00464 0.00045 0.01033 0.01078 2.08945 R14 3.54510 -0.00191 0.00949 -0.01378 -0.00430 3.54080 R15 2.07868 0.00465 0.00045 0.01033 0.01078 2.08946 R16 2.09336 0.00200 0.00194 0.00336 0.00531 2.09867 R17 2.67182 0.00571 0.00028 0.00799 0.00828 2.68010 R18 2.09336 0.00200 0.00194 0.00336 0.00531 2.09867 R19 3.10779 -0.02038 -0.00265 -0.02482 -0.02747 3.08031 R20 2.69863 0.00191 0.00576 0.01065 0.01641 2.71504 A1 2.09146 -0.00014 0.00004 -0.00026 -0.00022 2.09125 A2 2.09304 0.00062 0.00113 0.00330 0.00444 2.09747 A3 2.09869 -0.00048 -0.00118 -0.00304 -0.00422 2.09447 A4 2.11770 -0.00050 0.00018 -0.00164 -0.00146 2.11624 A5 2.07774 0.00108 0.00209 0.00533 0.00742 2.08516 A6 2.08774 -0.00058 -0.00227 -0.00369 -0.00596 2.08178 A7 2.06840 0.00084 -0.00050 0.00272 0.00222 2.07062 A8 2.02204 0.00194 0.00301 0.00412 0.00713 2.02917 A9 2.19275 -0.00278 -0.00251 -0.00683 -0.00935 2.18340 A10 2.09084 -0.00007 0.00006 -0.00118 -0.00112 2.08972 A11 2.16665 -0.00119 -0.00401 0.00027 -0.00373 2.16291 A12 2.02570 0.00126 0.00394 0.00091 0.00485 2.03055 A13 2.11305 -0.00026 -0.00003 -0.00052 -0.00055 2.11250 A14 2.08861 -0.00048 -0.00193 -0.00276 -0.00470 2.08391 A15 2.08152 0.00074 0.00196 0.00329 0.00525 2.08677 A16 2.08492 0.00013 0.00024 0.00088 0.00112 2.08604 A17 2.10129 -0.00057 -0.00124 -0.00331 -0.00455 2.09674 A18 2.09697 0.00044 0.00100 0.00242 0.00343 2.10040 A19 1.93151 -0.00032 0.00488 -0.00542 -0.00052 1.93099 A20 2.07503 0.00021 0.00428 0.00217 0.00647 2.08149 A21 1.93144 -0.00032 0.00487 -0.00536 -0.00049 1.93095 A22 1.84494 0.00004 -0.00917 0.00321 -0.00600 1.83894 A23 1.81636 0.00041 0.00374 0.00294 0.00644 1.82281 A24 1.84484 0.00004 -0.00917 0.00321 -0.00598 1.83885 A25 1.93558 -0.00006 -0.00260 -0.00056 -0.00320 1.93238 A26 2.02336 0.00020 0.00647 0.00180 0.00825 2.03162 A27 1.93553 -0.00006 -0.00260 -0.00052 -0.00317 1.93236 A28 1.82784 0.00019 0.00047 0.00142 0.00189 1.82973 A29 1.90636 -0.00049 -0.00217 -0.00375 -0.00597 1.90038 A30 1.82793 0.00019 0.00048 0.00144 0.00191 1.82985 A31 2.35821 0.00055 -0.00124 -0.00555 -0.00680 2.35141 A32 1.75038 0.00301 -0.00298 0.00815 0.00515 1.75553 A33 1.75349 -0.00462 -0.03068 -0.00401 -0.03469 1.71881 A34 2.77931 0.00162 0.03366 -0.00413 0.02953 2.80884 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D10 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D11 3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14156 D12 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D13 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 D14 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D15 -3.14159 0.00000 0.00001 -0.00002 0.00000 3.14159 D16 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 D17 1.00220 0.00007 0.00502 -0.00134 0.00370 1.00590 D18 -3.14138 0.00000 0.00002 0.00002 0.00004 -3.14135 D19 -1.00199 -0.00006 -0.00498 0.00143 -0.00358 -1.00557 D20 -2.13937 0.00007 0.00502 -0.00132 0.00372 -2.13565 D21 0.00023 0.00000 0.00002 0.00005 0.00006 0.00028 D22 2.13962 -0.00006 -0.00499 0.00146 -0.00356 2.13606 D23 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D24 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14158 D25 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D26 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D27 -2.08099 -0.00035 -0.00322 -0.00275 -0.00594 -2.08692 D28 -0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00013 D29 2.08089 0.00035 0.00320 0.00274 0.00591 2.08680 D30 1.06064 -0.00035 -0.00322 -0.00276 -0.00595 1.05469 D31 3.14153 0.00000 -0.00001 -0.00004 -0.00005 3.14148 D32 -1.06067 0.00035 0.00320 0.00273 0.00590 -1.05477 D33 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D37 -0.00036 0.00000 -0.00003 -0.00002 -0.00004 -0.00040 D38 -3.14099 0.00000 0.00002 0.00010 0.00009 -3.14090 D39 2.18173 -0.00025 0.00180 -0.00298 -0.00127 2.18046 D40 -0.95890 -0.00024 0.00185 -0.00286 -0.00114 -0.96004 D41 -2.18227 0.00024 -0.00185 0.00287 0.00113 -2.18114 D42 0.96029 0.00025 -0.00180 0.00299 0.00126 0.96155 D43 -0.00019 0.00000 -0.00002 0.00008 0.00006 -0.00014 D44 2.13863 0.00019 0.00099 0.00154 0.00256 2.14119 D45 -2.13902 -0.00019 -0.00103 -0.00145 -0.00251 -2.14153 D46 0.00039 0.00000 0.00003 -0.00005 -0.00002 0.00037 D47 3.13929 -0.00003 -0.00026 -0.00035 -0.00065 3.13865 Item Value Threshold Converged? Maximum Force 0.020384 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.068042 0.001800 NO RMS Displacement 0.009528 0.001200 NO Predicted change in Energy=-6.131107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.350796 0.669035 0.419985 2 6 0 -2.962631 0.714734 0.419798 3 6 0 -2.268275 1.948719 0.419949 4 6 0 -3.009721 3.135457 0.420252 5 6 0 -4.418792 3.079750 0.420442 6 6 0 -5.087621 1.861819 0.420318 7 1 0 -0.431799 1.294584 -0.454425 8 1 0 -4.866906 -0.289856 0.419866 9 1 0 -2.395714 -0.215619 0.419534 10 6 0 -0.790821 1.868613 0.419724 11 6 0 -2.398019 4.504347 0.420365 12 1 0 -4.990842 4.007302 0.420694 13 1 0 -6.175285 1.831998 0.420465 14 1 0 -2.705629 5.072042 1.323945 15 8 0 -0.980938 4.561883 0.420311 16 16 0 0.212180 3.451265 0.420307 17 8 0 1.525883 2.869553 0.418897 18 1 0 -0.431603 1.293929 1.293371 19 1 0 -2.705831 5.072263 -0.483008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388917 0.000000 3 C 2.444275 1.415927 0.000000 4 C 2.807440 2.421181 1.399318 0.000000 5 C 2.411674 2.777357 2.429806 1.410172 0.000000 6 C 1.402015 2.414827 2.820685 2.437176 1.389493 7 H 4.063796 2.739635 2.136602 3.286268 4.455146 8 H 1.088964 2.153013 3.429883 3.896397 3.399273 9 H 2.145917 1.089473 2.168086 3.406863 3.866821 10 C 3.756648 2.459308 1.479624 2.555076 3.824792 11 C 4.303830 3.831442 2.558919 1.499346 2.472448 12 H 3.399072 3.867124 3.413230 2.164475 1.089768 13 H 2.163618 3.401386 3.908753 3.423419 2.154565 14 H 4.786459 4.457540 3.280798 2.158586 2.778574 15 O 5.148806 4.327547 2.913050 2.480050 3.743736 16 S 5.344300 4.191423 2.900052 3.237341 4.645850 17 O 6.275160 4.978956 3.904302 4.543392 5.948391 18 H 4.063664 2.739471 2.136581 3.286374 4.455204 19 H 4.786410 4.457473 3.280749 2.158575 2.778590 6 7 8 9 10 6 C 0.000000 7 H 4.771123 0.000000 8 H 2.162966 4.790095 0.000000 9 H 3.400311 2.627066 2.472307 0.000000 10 C 4.296806 1.105687 4.612316 2.630533 0.000000 11 C 3.770532 3.864435 5.392567 4.719966 3.087099 12 H 2.147665 5.376760 4.298945 4.956587 4.713191 13 H 1.088072 5.834542 2.492814 4.298592 5.384589 14 H 4.098288 4.754166 5.851361 5.373394 3.840061 15 O 4.914793 3.426654 6.216117 4.982580 2.699972 16 S 5.533013 2.414775 6.308177 4.499683 1.873712 17 O 6.689841 2.660026 7.130891 4.989710 2.523687 18 H 4.771083 1.747796 4.789916 2.626796 1.105693 19 H 4.098277 4.409410 5.851303 5.373309 3.839995 11 12 13 14 15 11 C 0.000000 12 H 2.640034 0.000000 13 H 4.627006 2.476864 0.000000 14 H 1.110567 2.678009 4.832460 0.000000 15 O 1.418249 4.048072 5.868007 2.012803 0.000000 16 S 2.814626 5.232649 6.589517 3.457902 1.630031 17 O 4.250831 6.615299 7.770747 4.855488 3.024588 18 H 3.864675 5.376859 5.834498 4.409792 3.426882 19 H 1.110567 2.678076 4.832462 1.806953 2.012891 16 17 18 19 16 S 0.000000 17 O 1.436735 0.000000 18 H 2.414704 2.660648 0.000000 19 H 3.458092 4.855180 4.754308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971520 -1.142270 0.000017 2 6 0 -1.644835 -1.553360 0.000037 3 6 0 -0.584893 -0.614546 0.000021 4 6 0 -0.897157 0.749485 -0.000058 5 6 0 -2.246873 1.157960 -0.000076 6 6 0 -3.277440 0.225962 -0.000033 7 1 0 0.936466 -1.833876 -0.873919 8 1 0 -3.773007 -1.879468 0.000032 9 1 0 -1.413588 -2.618009 0.000070 10 6 0 0.784997 -1.173735 0.000046 11 6 0 0.128829 1.842824 -0.000156 12 1 0 -2.483886 2.221642 -0.000122 13 1 0 -4.314974 0.553719 -0.000050 14 1 0 0.023866 2.480163 0.903250 15 8 0 1.486713 1.433456 0.000000 16 16 0 2.250689 -0.006454 0.000432 17 8 0 3.301695 -0.986043 -0.000642 18 1 0 0.936306 -1.834099 0.873877 19 1 0 0.023883 2.479963 -0.903704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353604 0.6592024 0.5174427 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 337.2504519947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000696 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.438783180519E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805998 -0.000478155 -0.000000432 2 6 0.001313920 0.000121187 0.000002105 3 6 -0.001942149 -0.001287894 -0.000003755 4 6 0.000971649 -0.000276948 -0.000000494 5 6 0.000339880 0.001082069 0.000001493 6 6 -0.000716438 -0.000396013 -0.000000606 7 1 0.000007454 -0.001169994 -0.001363825 8 1 -0.000085301 0.000098671 0.000000163 9 1 0.000113338 0.000032909 -0.000000091 10 6 0.001923319 0.003316995 0.000005419 11 6 -0.002862124 0.000515868 -0.000018868 12 1 -0.000058243 0.000073950 -0.000000303 13 1 0.000001425 -0.000101454 0.000000198 14 1 -0.000015722 0.000386012 0.000139011 15 8 0.014509162 -0.012344490 0.000001253 16 16 -0.009864872 0.009851145 0.000045468 17 8 -0.002823539 0.001362016 -0.000029367 18 1 0.000009536 -0.001170223 0.001360198 19 1 -0.000015298 0.000384351 -0.000137566 ------------------------------------------------------------------- Cartesian Forces: Max 0.014509162 RMS 0.003266294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016207477 RMS 0.001741866 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.22D-04 DEPred=-6.13D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.8352D+00 2.0442D-01 Trust test= 1.34D+00 RLast= 6.81D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02284 0.02356 Eigenvalues --- 0.04246 0.05293 0.05462 0.06430 0.07868 Eigenvalues --- 0.07968 0.08973 0.12575 0.12608 0.12783 Eigenvalues --- 0.13252 0.15635 0.16000 0.16002 0.16025 Eigenvalues --- 0.20891 0.22003 0.22638 0.24015 0.24296 Eigenvalues --- 0.24749 0.30798 0.33652 0.33682 0.33686 Eigenvalues --- 0.33860 0.37230 0.37230 0.37317 0.38891 Eigenvalues --- 0.39654 0.39907 0.40655 0.42751 0.44004 Eigenvalues --- 0.45650 0.48402 0.48560 0.54905 0.64523 Eigenvalues --- 0.99449 RFO step: Lambda=-4.52764165D-04 EMin= 1.80522730D-02 Quartic linear search produced a step of 0.58771. Iteration 1 RMS(Cart)= 0.00522179 RMS(Int)= 0.00001878 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62467 0.00119 -0.00280 0.00371 0.00091 2.62558 R2 2.64942 0.00061 -0.00094 0.00345 0.00250 2.65193 R3 2.05784 -0.00005 0.00010 0.00040 0.00050 2.05834 R4 2.67571 -0.00038 -0.00319 0.00147 -0.00173 2.67399 R5 2.05881 0.00003 0.00024 0.00052 0.00076 2.05957 R6 2.64433 -0.00041 -0.00080 0.00374 0.00294 2.64727 R7 2.79608 0.00094 0.00341 0.00323 0.00665 2.80273 R8 2.66484 0.00012 -0.00322 0.00294 -0.00027 2.66457 R9 2.83335 0.00005 0.00455 -0.00003 0.00452 2.83788 R10 2.62576 0.00110 -0.00261 0.00351 0.00090 2.62666 R11 2.05936 0.00009 -0.00001 0.00075 0.00074 2.06011 R12 2.05616 0.00000 0.00011 0.00058 0.00069 2.05685 R13 2.08945 0.00169 0.00633 0.00379 0.01013 2.09957 R14 3.54080 -0.00047 -0.00252 -0.00974 -0.01226 3.52854 R15 2.08946 0.00169 0.00634 0.00379 0.01012 2.09958 R16 2.09867 0.00031 0.00312 0.00004 0.00316 2.10183 R17 2.68010 0.00271 0.00487 0.00456 0.00942 2.68952 R18 2.09867 0.00031 0.00312 0.00003 0.00315 2.10182 R19 3.08031 -0.01621 -0.01615 -0.02099 -0.03714 3.04317 R20 2.71504 -0.00313 0.00964 -0.00683 0.00281 2.71784 A1 2.09125 -0.00008 -0.00013 0.00028 0.00016 2.09140 A2 2.09747 0.00016 0.00261 0.00030 0.00291 2.10038 A3 2.09447 -0.00009 -0.00248 -0.00059 -0.00307 2.09140 A4 2.11624 -0.00042 -0.00086 -0.00104 -0.00190 2.11434 A5 2.08516 0.00033 0.00436 0.00062 0.00498 2.09014 A6 2.08178 0.00009 -0.00350 0.00042 -0.00308 2.07870 A7 2.07062 0.00066 0.00130 0.00131 0.00261 2.07323 A8 2.02917 0.00103 0.00419 0.00219 0.00638 2.03555 A9 2.18340 -0.00170 -0.00549 -0.00350 -0.00899 2.17441 A10 2.08972 0.00021 -0.00066 -0.00016 -0.00081 2.08891 A11 2.16291 -0.00060 -0.00219 0.00052 -0.00167 2.16125 A12 2.03055 0.00039 0.00285 -0.00037 0.00248 2.03303 A13 2.11250 -0.00035 -0.00033 -0.00080 -0.00112 2.11138 A14 2.08391 0.00018 -0.00276 0.00099 -0.00177 2.08214 A15 2.08677 0.00016 0.00309 -0.00019 0.00289 2.08966 A16 2.08604 -0.00003 0.00066 0.00040 0.00106 2.08711 A17 2.09674 -0.00009 -0.00267 -0.00055 -0.00322 2.09352 A18 2.10040 0.00012 0.00201 0.00014 0.00216 2.10255 A19 1.93099 -0.00037 -0.00030 -0.00430 -0.00460 1.92639 A20 2.08149 -0.00038 0.00380 -0.00028 0.00354 2.08504 A21 1.93095 -0.00037 -0.00029 -0.00425 -0.00454 1.92641 A22 1.83894 0.00060 -0.00353 0.00512 0.00159 1.84054 A23 1.82281 0.00003 0.00379 -0.00087 0.00289 1.82570 A24 1.83885 0.00060 -0.00352 0.00511 0.00159 1.84044 A25 1.93238 0.00041 -0.00188 0.00284 0.00095 1.93333 A26 2.03162 -0.00090 0.00485 -0.00453 0.00031 2.03192 A27 1.93236 0.00041 -0.00186 0.00286 0.00099 1.93335 A28 1.82973 0.00016 0.00111 -0.00043 0.00069 1.83042 A29 1.90038 -0.00026 -0.00351 -0.00055 -0.00407 1.89632 A30 1.82985 0.00016 0.00112 -0.00041 0.00072 1.83057 A31 2.35141 0.00241 -0.00399 0.00445 0.00044 2.35186 A32 1.75553 0.00116 0.00303 0.00333 0.00636 1.76189 A33 1.71881 -0.00044 -0.02039 0.00667 -0.01371 1.70509 A34 2.80884 -0.00072 0.01736 -0.01000 0.00735 2.81619 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D5 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D11 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D13 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 D14 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D15 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D16 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D17 1.00590 -0.00020 0.00218 -0.00301 -0.00083 1.00507 D18 -3.14135 0.00000 0.00002 0.00006 0.00008 -3.14127 D19 -1.00557 0.00020 -0.00210 0.00314 0.00103 -1.00454 D20 -2.13565 -0.00020 0.00218 -0.00299 -0.00081 -2.13646 D21 0.00028 0.00000 0.00003 0.00007 0.00010 0.00038 D22 2.13606 0.00020 -0.00209 0.00315 0.00105 2.13711 D23 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D24 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D25 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D26 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D27 -2.08692 0.00011 -0.00349 0.00153 -0.00195 -2.08888 D28 -0.00013 0.00000 -0.00002 -0.00005 -0.00007 -0.00020 D29 2.08680 -0.00011 0.00347 -0.00159 0.00188 2.08869 D30 1.05469 0.00011 -0.00349 0.00153 -0.00196 1.05273 D31 3.14148 0.00000 -0.00003 -0.00005 -0.00008 3.14141 D32 -1.05477 -0.00011 0.00347 -0.00158 0.00188 -1.05289 D33 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00040 0.00000 -0.00002 -0.00004 -0.00006 -0.00047 D38 -3.14090 0.00001 0.00005 0.00013 0.00017 -3.14074 D39 2.18046 -0.00025 -0.00074 -0.00159 -0.00233 2.17813 D40 -0.96004 -0.00025 -0.00067 -0.00142 -0.00210 -0.96214 D41 -2.18114 0.00025 0.00067 0.00146 0.00214 -2.17900 D42 0.96155 0.00026 0.00074 0.00163 0.00237 0.96391 D43 -0.00014 0.00000 0.00003 0.00008 0.00012 -0.00002 D44 2.14119 0.00008 0.00151 0.00054 0.00206 2.14325 D45 -2.14153 -0.00008 -0.00148 -0.00041 -0.00189 -2.14343 D46 0.00037 0.00000 -0.00001 -0.00004 -0.00005 0.00032 D47 3.13865 -0.00002 -0.00038 -0.00045 -0.00084 3.13781 Item Value Threshold Converged? Maximum Force 0.016207 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.023358 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-3.632890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351761 0.666511 0.420000 2 6 0 -2.963083 0.711177 0.419838 3 6 0 -2.270585 1.945157 0.419977 4 6 0 -3.011113 3.134303 0.420252 5 6 0 -4.420077 3.079525 0.420420 6 6 0 -5.088569 1.860863 0.420299 7 1 0 -0.428830 1.300451 -0.459690 8 1 0 -4.871509 -0.290714 0.419891 9 1 0 -2.392030 -0.217117 0.419593 10 6 0 -0.789056 1.876000 0.419744 11 6 0 -2.394138 4.503450 0.420363 12 1 0 -4.990079 4.008799 0.420646 13 1 0 -6.176514 1.828179 0.420430 14 1 0 -2.701478 5.074525 1.323961 15 8 0 -0.971920 4.557167 0.420429 16 16 0 0.204193 3.457134 0.420438 17 8 0 1.513522 2.862044 0.418732 18 1 0 -0.428572 1.299637 1.298542 19 1 0 -2.701562 5.074727 -0.483074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389396 0.000000 3 C 2.442586 1.415012 0.000000 4 C 2.808440 2.423602 1.400875 0.000000 5 C 2.413981 2.780631 2.430454 1.410028 0.000000 6 C 1.403340 2.416499 2.819244 2.436693 1.389971 7 H 4.070027 2.746498 2.140448 3.287171 4.457549 8 H 1.089228 2.155430 3.429858 3.897668 3.400339 9 H 2.149731 1.089876 2.165681 3.408119 3.870507 10 C 3.762410 2.466416 1.483142 2.553598 3.825282 11 C 4.307480 3.834714 2.561275 1.501739 2.476285 12 H 3.402696 3.870792 3.413835 2.163574 1.090162 13 H 2.163145 3.402034 3.907680 3.424284 2.156603 14 H 4.792824 4.463708 3.285697 2.162643 2.783880 15 O 5.153691 4.330863 2.917041 2.486534 3.751428 16 S 5.342686 4.191887 2.900104 3.231472 4.639661 17 O 6.262740 4.966510 3.893604 4.532820 5.937584 18 H 4.069901 2.746298 2.140464 3.287387 4.457714 19 H 4.792814 4.463655 3.285643 2.162652 2.783958 6 7 8 9 10 6 C 0.000000 7 H 4.775102 0.000000 8 H 2.162498 4.800299 0.000000 9 H 3.404310 2.632547 2.480572 0.000000 10 C 4.299539 1.111046 4.621805 2.636411 0.000000 11 C 3.774019 3.859550 5.396423 4.720567 3.078925 12 H 2.150193 5.377279 4.301148 4.960668 4.711415 13 H 1.088436 5.838576 2.488523 4.301809 5.387670 14 H 4.103953 4.752891 5.857659 5.377277 3.834779 15 O 4.921062 3.416980 6.221635 4.981013 2.687395 16 S 5.528237 2.413840 6.309447 4.498943 1.867225 17 O 6.677572 2.642523 7.120991 4.973386 2.504825 18 H 4.775129 1.758232 4.800098 2.632159 1.111049 19 H 4.103999 4.405793 5.857642 5.377195 3.834659 11 12 13 14 15 11 C 0.000000 12 H 2.642649 0.000000 13 H 4.632865 2.482484 0.000000 14 H 1.112239 2.681314 4.840558 0.000000 15 O 1.423232 4.055405 5.876663 2.018763 0.000000 16 S 2.801088 5.223485 6.585355 3.446046 1.610376 17 O 4.238399 6.603930 7.759222 4.845694 3.008466 18 H 3.859931 5.377510 5.838602 4.406419 3.417281 19 H 1.112234 2.681459 4.840628 1.807035 2.018873 16 17 18 19 16 S 0.000000 17 O 1.438221 0.000000 18 H 2.413763 2.643277 0.000000 19 H 3.446208 4.845220 4.753099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973557 -1.139374 0.000037 2 6 0 -1.647457 -1.553956 0.000082 3 6 0 -0.587611 -0.616413 0.000037 4 6 0 -0.895801 0.750141 -0.000085 5 6 0 -2.244385 1.161847 -0.000125 6 6 0 -3.276522 0.230873 -0.000063 7 1 0 0.939670 -1.831277 -0.879188 8 1 0 -3.779236 -1.872381 0.000072 9 1 0 -1.413512 -2.618428 0.000146 10 6 0 0.788736 -1.169025 0.000053 11 6 0 0.137183 1.840170 -0.000202 12 1 0 -2.477015 2.226899 -0.000209 13 1 0 -4.314682 0.557854 -0.000095 14 1 0 0.034717 2.480809 0.903213 15 8 0 1.497934 1.423103 0.000075 16 16 0 2.246784 -0.002567 0.000529 17 8 0 3.287523 -0.995210 -0.000831 18 1 0 0.939523 -1.831647 0.879045 19 1 0 0.034832 2.480530 -0.903821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3386689 0.6603435 0.5183280 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 337.3520964995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000853 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.443655465218E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145213 0.000543910 0.000000048 2 6 0.001392867 0.000321946 0.000001586 3 6 0.000324183 0.000833662 -0.000001923 4 6 0.002307772 0.000211859 -0.000001452 5 6 0.000660458 0.001038971 0.000000895 6 6 -0.000048704 -0.001187847 -0.000000038 7 1 -0.000650944 0.000020315 0.000962048 8 1 0.000277647 0.000149809 0.000000055 9 1 -0.000403083 0.000028221 0.000000295 10 6 -0.001609069 -0.001482671 0.000001229 11 6 -0.003347139 0.000707900 -0.000019750 12 1 -0.000169118 -0.000311228 -0.000000184 13 1 0.000241707 0.000169617 -0.000000067 14 1 0.000585854 -0.000418952 -0.000632563 15 8 0.007249294 -0.009278490 0.000000725 16 16 -0.003648062 0.006840178 0.000055713 17 8 -0.001951855 0.002212237 -0.000035167 18 1 -0.000652130 0.000023118 -0.000964138 19 1 0.000585534 -0.000422554 0.000632691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009278490 RMS 0.002059259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010209411 RMS 0.001227526 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.87D-04 DEPred=-3.63D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 1.8352D+00 1.5229D-01 Trust test= 1.34D+00 RLast= 5.08D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02124 0.02155 0.02199 0.02284 0.02356 Eigenvalues --- 0.04266 0.05285 0.05451 0.06422 0.07696 Eigenvalues --- 0.08023 0.08584 0.12203 0.12587 0.12670 Eigenvalues --- 0.13266 0.15764 0.16000 0.16002 0.16048 Eigenvalues --- 0.19444 0.22002 0.22589 0.23702 0.24508 Eigenvalues --- 0.25043 0.26571 0.33652 0.33681 0.33686 Eigenvalues --- 0.33777 0.37230 0.37230 0.37325 0.38960 Eigenvalues --- 0.39622 0.39879 0.40478 0.42492 0.44823 Eigenvalues --- 0.46009 0.47737 0.48460 0.55547 0.64079 Eigenvalues --- 0.93335 RFO step: Lambda=-2.39915237D-04 EMin= 1.80518483D-02 Quartic linear search produced a step of 0.52981. Iteration 1 RMS(Cart)= 0.00357506 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00047 0.00048 -0.00022 0.00026 2.62584 R2 2.65193 -0.00081 0.00133 -0.00301 -0.00168 2.65025 R3 2.05834 -0.00026 0.00026 -0.00082 -0.00055 2.05779 R4 2.67399 -0.00054 -0.00092 -0.00170 -0.00261 2.67137 R5 2.05957 -0.00024 0.00040 -0.00082 -0.00042 2.05915 R6 2.64727 -0.00142 0.00156 -0.00217 -0.00061 2.64666 R7 2.80273 -0.00164 0.00352 -0.00119 0.00233 2.80506 R8 2.66457 -0.00031 -0.00014 -0.00149 -0.00164 2.66293 R9 2.83788 -0.00239 0.00240 -0.00347 -0.00107 2.83680 R10 2.62666 0.00036 0.00048 -0.00038 0.00010 2.62677 R11 2.06011 -0.00018 0.00039 -0.00075 -0.00035 2.05975 R12 2.05685 -0.00025 0.00036 -0.00080 -0.00043 2.05641 R13 2.09957 -0.00098 0.00537 -0.00142 0.00395 2.10352 R14 3.52854 0.00191 -0.00650 -0.00264 -0.00914 3.51940 R15 2.09958 -0.00099 0.00536 -0.00143 0.00393 2.10351 R16 2.10183 -0.00089 0.00167 -0.00174 -0.00007 2.10176 R17 2.68952 0.00031 0.00499 0.00185 0.00684 2.69636 R18 2.10182 -0.00089 0.00167 -0.00175 -0.00008 2.10174 R19 3.04317 -0.01021 -0.01968 -0.01241 -0.03209 3.01108 R20 2.71784 -0.00269 0.00149 -0.00280 -0.00131 2.71653 A1 2.09140 -0.00004 0.00008 0.00006 0.00014 2.09154 A2 2.10038 -0.00016 0.00154 -0.00090 0.00064 2.10103 A3 2.09140 0.00020 -0.00163 0.00084 -0.00078 2.09061 A4 2.11434 -0.00014 -0.00101 0.00014 -0.00086 2.11348 A5 2.09014 -0.00027 0.00264 -0.00187 0.00077 2.09091 A6 2.07870 0.00041 -0.00163 0.00172 0.00009 2.07879 A7 2.07323 0.00021 0.00138 -0.00025 0.00113 2.07436 A8 2.03555 -0.00001 0.00338 -0.00102 0.00236 2.03790 A9 2.17441 -0.00019 -0.00476 0.00128 -0.00349 2.17093 A10 2.08891 0.00026 -0.00043 0.00027 -0.00016 2.08875 A11 2.16125 0.00001 -0.00088 0.00109 0.00021 2.16145 A12 2.03303 -0.00027 0.00131 -0.00136 -0.00005 2.03298 A13 2.11138 -0.00017 -0.00059 0.00001 -0.00058 2.11080 A14 2.08214 0.00040 -0.00094 0.00147 0.00053 2.08267 A15 2.08966 -0.00023 0.00153 -0.00148 0.00005 2.08971 A16 2.08711 -0.00012 0.00056 -0.00023 0.00034 2.08744 A17 2.09352 0.00023 -0.00171 0.00089 -0.00081 2.09271 A18 2.10255 -0.00011 0.00114 -0.00067 0.00048 2.10303 A19 1.92639 -0.00014 -0.00244 -0.00197 -0.00441 1.92198 A20 2.08504 -0.00080 0.00188 -0.00174 0.00013 2.08517 A21 1.92641 -0.00013 -0.00241 -0.00195 -0.00436 1.92205 A22 1.84054 0.00072 0.00084 0.00429 0.00514 1.84568 A23 1.82570 -0.00026 0.00153 -0.00276 -0.00127 1.82444 A24 1.84044 0.00071 0.00084 0.00427 0.00511 1.84555 A25 1.93333 0.00052 0.00050 0.00302 0.00352 1.93685 A26 2.03192 -0.00130 0.00016 -0.00692 -0.00675 2.02517 A27 1.93335 0.00052 0.00052 0.00302 0.00353 1.93688 A28 1.83042 0.00014 0.00036 -0.00036 0.00000 1.83042 A29 1.89632 -0.00001 -0.00216 0.00167 -0.00050 1.89582 A30 1.83057 0.00015 0.00038 -0.00033 0.00005 1.83062 A31 2.35186 0.00307 0.00024 0.00852 0.00875 2.36061 A32 1.76189 -0.00078 0.00337 -0.00222 0.00114 1.76303 A33 1.70509 0.00203 -0.00727 0.00955 0.00229 1.70738 A34 2.81619 -0.00125 0.00390 -0.00733 -0.00343 2.81277 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D10 -3.14156 0.00000 0.00002 0.00002 0.00003 -3.14153 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D12 0.00002 0.00000 0.00001 0.00002 0.00003 0.00005 D13 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D14 -3.14155 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 D15 3.14156 0.00000 -0.00001 -0.00002 -0.00004 3.14152 D16 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D17 1.00507 -0.00024 -0.00044 -0.00276 -0.00318 1.00189 D18 -3.14127 0.00000 0.00004 0.00007 0.00012 -3.14115 D19 -1.00454 0.00024 0.00055 0.00289 0.00342 -1.00111 D20 -2.13646 -0.00024 -0.00043 -0.00274 -0.00316 -2.13962 D21 0.00038 0.00000 0.00005 0.00009 0.00014 0.00053 D22 2.13711 0.00024 0.00056 0.00291 0.00345 2.14057 D23 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D24 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D25 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D26 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D27 -2.08888 0.00034 -0.00103 0.00302 0.00199 -2.08689 D28 -0.00020 0.00000 -0.00004 -0.00006 -0.00010 -0.00030 D29 2.08869 -0.00034 0.00100 -0.00310 -0.00211 2.08657 D30 1.05273 0.00034 -0.00104 0.00302 0.00199 1.05472 D31 3.14141 0.00000 -0.00004 -0.00006 -0.00010 3.14131 D32 -1.05289 -0.00034 0.00099 -0.00310 -0.00211 -1.05500 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00047 0.00000 -0.00003 -0.00006 -0.00010 -0.00056 D38 -3.14074 0.00001 0.00009 0.00013 0.00022 -3.14051 D39 2.17813 -0.00014 -0.00124 -0.00023 -0.00147 2.17665 D40 -0.96214 -0.00013 -0.00111 -0.00003 -0.00115 -0.96330 D41 -2.17900 0.00013 0.00113 0.00010 0.00124 -2.17777 D42 0.96391 0.00015 0.00125 0.00030 0.00156 0.96547 D43 -0.00002 0.00000 0.00006 0.00008 0.00015 0.00013 D44 2.14325 -0.00005 0.00109 -0.00071 0.00038 2.14363 D45 -2.14343 0.00006 -0.00100 0.00086 -0.00015 -2.14357 D46 0.00032 0.00000 -0.00003 -0.00002 -0.00005 0.00027 D47 3.13781 -0.00002 -0.00045 -0.00054 -0.00098 3.13682 Item Value Threshold Converged? Maximum Force 0.010209 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.021919 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-1.901828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351677 0.666869 0.420023 2 6 0 -2.962845 0.711065 0.419884 3 6 0 -2.271668 1.944200 0.420007 4 6 0 -3.011302 3.133522 0.420253 5 6 0 -4.419425 3.079411 0.420393 6 6 0 -5.087779 1.860612 0.420282 7 1 0 -0.430928 1.300147 -0.460974 8 1 0 -4.872230 -0.289588 0.419925 9 1 0 -2.391507 -0.216796 0.419666 10 6 0 -0.788716 1.879254 0.419758 11 6 0 -2.394016 4.501906 0.420362 12 1 0 -4.989408 4.008478 0.420587 13 1 0 -6.175475 1.827269 0.420391 14 1 0 -2.697370 5.075404 1.323730 15 8 0 -0.967832 4.545568 0.420586 16 16 0 0.197627 3.459005 0.420619 17 8 0 1.509302 2.870795 0.418526 18 1 0 -0.430607 1.299143 1.299695 19 1 0 -2.697303 5.075553 -0.482922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389535 0.000000 3 C 2.440905 1.413630 0.000000 4 C 2.807309 2.422942 1.400552 0.000000 5 C 2.413494 2.780412 2.429314 1.409162 0.000000 6 C 1.402451 2.415948 2.817352 2.435581 1.390024 7 H 4.068104 2.744728 2.139919 3.285750 4.455412 8 H 1.088937 2.155703 3.428226 3.896246 3.399292 9 H 2.150146 1.089656 2.164316 3.407165 3.870069 10 C 3.763586 2.468098 1.484374 2.552074 3.823929 11 C 4.305805 3.833282 2.560631 1.501172 2.475031 12 H 3.401919 3.870386 3.412822 2.162972 1.089974 13 H 2.161659 3.401015 3.905558 3.423198 2.156750 14 H 4.794643 4.464848 3.286696 2.164654 2.786661 15 O 5.147302 4.322441 2.909828 2.483877 3.750082 16 S 5.337808 4.188050 2.896904 3.225394 4.632631 17 O 6.261659 4.966340 3.892853 4.528232 5.932396 18 H 4.067970 2.744473 2.139966 3.286085 4.455693 19 H 4.794660 4.464788 3.286611 2.164672 2.786802 6 7 8 9 10 6 C 0.000000 7 H 4.772525 0.000000 8 H 2.160977 4.798792 0.000000 9 H 3.403748 2.630687 2.481790 0.000000 10 C 4.299104 1.113134 4.623739 2.638630 0.000000 11 C 3.772638 3.857684 5.394438 4.718703 3.074946 12 H 2.150117 5.375122 4.299662 4.960042 4.709502 13 H 1.088207 5.835622 2.485867 4.300769 5.387010 14 H 4.106721 4.751262 5.859182 5.377570 3.830861 15 O 4.917616 3.405608 6.214745 4.970609 2.672323 16 S 5.521810 2.415151 6.305188 4.496124 1.862387 17 O 6.673975 2.646686 7.121233 4.974890 2.502806 18 H 4.772616 1.760670 4.798549 2.630142 1.113131 19 H 4.106823 4.403479 5.859196 5.377465 3.830648 11 12 13 14 15 11 C 0.000000 12 H 2.641881 0.000000 13 H 4.631751 2.482826 0.000000 14 H 1.112204 2.684667 4.843925 0.000000 15 O 1.426852 4.057282 5.874410 2.021805 0.000000 16 S 2.793610 5.216057 6.578677 3.436476 1.593397 17 O 4.230415 6.597541 7.755304 4.834851 2.990160 18 H 3.858224 5.375499 5.835718 4.404423 3.405983 19 H 1.112194 2.684906 4.844068 1.806652 2.021950 16 17 18 19 16 S 0.000000 17 O 1.437527 0.000000 18 H 2.415048 2.647602 0.000000 19 H 3.436602 4.834158 4.751516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973626 -1.136222 0.000066 2 6 0 -1.647992 -1.552759 0.000133 3 6 0 -0.588640 -0.616745 0.000051 4 6 0 -0.894423 0.750018 -0.000122 5 6 0 -2.241539 1.163561 -0.000188 6 6 0 -3.274616 0.233550 -0.000094 7 1 0 0.936554 -1.832354 -0.880479 8 1 0 -3.780617 -1.867351 0.000130 9 1 0 -1.414809 -2.617173 0.000240 10 6 0 0.789830 -1.167368 0.000051 11 6 0 0.139803 1.838086 -0.000264 12 1 0 -2.473046 2.228666 -0.000320 13 1 0 -4.312397 0.560970 -0.000147 14 1 0 0.042611 2.479823 0.902911 15 8 0 1.500520 1.408720 0.000173 16 16 0 2.242187 -0.001544 0.000664 17 8 0 3.286315 -0.989611 -0.001074 18 1 0 0.936413 -1.832895 0.880191 19 1 0 0.042839 2.479415 -0.903741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3500374 0.6611695 0.5193981 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 337.5710794262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000314 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.446258309789E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038570 0.000045585 0.000000120 2 6 0.001235372 -0.000279516 0.000001603 3 6 0.002041064 0.001430496 -0.000000869 4 6 0.001938266 0.001030067 -0.000001769 5 6 0.000169972 0.001166994 0.000001131 6 6 -0.000516060 -0.000939763 0.000000206 7 1 -0.000618348 0.000677208 0.001758289 8 1 0.000288964 -0.000083457 -0.000000014 9 1 -0.000405058 -0.000135193 0.000000316 10 6 -0.002948638 -0.004737055 -0.000004324 11 6 -0.002311239 0.001033720 -0.000023091 12 1 -0.000248140 -0.000224185 -0.000000011 13 1 0.000066931 0.000272477 -0.000000113 14 1 0.000696496 -0.000663800 -0.000781735 15 8 0.002251251 -0.005364965 0.000000686 16 16 0.000396242 0.005165024 0.000071706 17 8 -0.001072473 0.001593850 -0.000044905 18 1 -0.000621721 0.000680570 -0.001758017 19 1 0.000695688 -0.000668058 0.000780792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364965 RMS 0.001507855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862721 RMS 0.000870183 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.60D-04 DEPred=-1.90D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.8352D+00 1.1862D-01 Trust test= 1.37D+00 RLast= 3.95D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02124 0.02155 0.02199 0.02285 0.02362 Eigenvalues --- 0.04263 0.05286 0.05462 0.06438 0.07548 Eigenvalues --- 0.07904 0.08675 0.11793 0.12587 0.12742 Eigenvalues --- 0.13244 0.15966 0.16000 0.16010 0.16173 Eigenvalues --- 0.16424 0.22001 0.22610 0.24036 0.24566 Eigenvalues --- 0.25106 0.26505 0.33651 0.33684 0.33687 Eigenvalues --- 0.33742 0.37230 0.37230 0.37350 0.39334 Eigenvalues --- 0.39607 0.39848 0.40400 0.42447 0.44979 Eigenvalues --- 0.46680 0.47378 0.48454 0.56974 0.59334 Eigenvalues --- 0.85168 RFO step: Lambda=-1.20361365D-04 EMin= 1.80516906D-02 Quartic linear search produced a step of 0.59707. Iteration 1 RMS(Cart)= 0.00358117 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62584 0.00079 0.00016 0.00141 0.00157 2.62741 R2 2.65025 -0.00001 -0.00100 0.00051 -0.00049 2.64976 R3 2.05779 -0.00006 -0.00033 0.00002 -0.00031 2.05748 R4 2.67137 0.00041 -0.00156 0.00112 -0.00044 2.67093 R5 2.05915 -0.00010 -0.00025 -0.00015 -0.00040 2.05875 R6 2.64666 -0.00019 -0.00036 0.00088 0.00052 2.64718 R7 2.80506 -0.00194 0.00139 -0.00191 -0.00054 2.80452 R8 2.66293 0.00047 -0.00098 0.00105 0.00007 2.66300 R9 2.83680 -0.00214 -0.00064 -0.00242 -0.00305 2.83375 R10 2.62677 0.00074 0.00006 0.00137 0.00143 2.62820 R11 2.05975 -0.00006 -0.00021 -0.00011 -0.00032 2.05943 R12 2.05641 -0.00008 -0.00026 -0.00004 -0.00030 2.05611 R13 2.10352 -0.00194 0.00236 -0.00369 -0.00134 2.10218 R14 3.51940 0.00350 -0.00546 0.00435 -0.00112 3.51828 R15 2.10351 -0.00194 0.00235 -0.00370 -0.00135 2.10217 R16 2.10176 -0.00117 -0.00004 -0.00210 -0.00214 2.09962 R17 2.69636 -0.00069 0.00408 -0.00046 0.00364 2.70000 R18 2.10174 -0.00117 -0.00005 -0.00210 -0.00214 2.09960 R19 3.01108 -0.00486 -0.01916 -0.00324 -0.02239 2.98870 R20 2.71653 -0.00163 -0.00078 -0.00301 -0.00379 2.71274 A1 2.09154 0.00001 0.00008 0.00012 0.00021 2.09175 A2 2.10103 -0.00031 0.00038 -0.00167 -0.00129 2.09974 A3 2.09061 0.00030 -0.00047 0.00155 0.00108 2.09170 A4 2.11348 0.00002 -0.00052 0.00046 -0.00006 2.11342 A5 2.09091 -0.00044 0.00046 -0.00219 -0.00173 2.08918 A6 2.07879 0.00042 0.00005 0.00173 0.00179 2.08058 A7 2.07436 -0.00007 0.00067 -0.00082 -0.00014 2.07422 A8 2.03790 -0.00041 0.00141 -0.00222 -0.00080 2.03710 A9 2.17093 0.00048 -0.00208 0.00304 0.00094 2.17187 A10 2.08875 0.00020 -0.00009 0.00055 0.00045 2.08921 A11 2.16145 0.00009 0.00013 0.00022 0.00035 2.16180 A12 2.03298 -0.00028 -0.00003 -0.00077 -0.00080 2.03217 A13 2.11080 -0.00005 -0.00035 0.00006 -0.00029 2.11050 A14 2.08267 0.00036 0.00032 0.00138 0.00170 2.08437 A15 2.08971 -0.00031 0.00003 -0.00144 -0.00141 2.08831 A16 2.08744 -0.00011 0.00020 -0.00037 -0.00017 2.08727 A17 2.09271 0.00033 -0.00049 0.00165 0.00117 2.09388 A18 2.10303 -0.00022 0.00029 -0.00128 -0.00100 2.10204 A19 1.92198 0.00022 -0.00263 0.00127 -0.00136 1.92062 A20 2.08517 -0.00101 0.00008 -0.00263 -0.00258 2.08260 A21 1.92205 0.00022 -0.00260 0.00127 -0.00133 1.92072 A22 1.84568 0.00050 0.00307 0.00107 0.00415 1.84983 A23 1.82444 -0.00034 -0.00076 -0.00209 -0.00288 1.82156 A24 1.84555 0.00049 0.00305 0.00105 0.00411 1.84966 A25 1.93685 0.00038 0.00210 0.00212 0.00419 1.94104 A26 2.02517 -0.00095 -0.00403 -0.00488 -0.00889 2.01629 A27 1.93688 0.00038 0.00211 0.00211 0.00420 1.94108 A28 1.83042 0.00003 0.00000 -0.00085 -0.00085 1.82957 A29 1.89582 0.00013 -0.00030 0.00241 0.00209 1.89791 A30 1.83062 0.00004 0.00003 -0.00082 -0.00079 1.82983 A31 2.36061 0.00255 0.00523 0.00744 0.01268 2.37329 A32 1.76303 -0.00116 0.00068 -0.00318 -0.00251 1.76052 A33 1.70738 0.00196 0.00137 0.00381 0.00518 1.71256 A34 2.81277 -0.00080 -0.00205 -0.00063 -0.00267 2.81009 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D10 -3.14153 0.00000 0.00002 0.00001 0.00003 -3.14150 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 0.00005 0.00000 0.00002 0.00001 0.00003 0.00008 D13 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D14 -3.14156 0.00000 -0.00001 -0.00001 -0.00001 -3.14157 D15 3.14152 0.00000 -0.00002 -0.00002 -0.00004 3.14148 D16 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 D17 1.00189 -0.00008 -0.00190 -0.00047 -0.00236 0.99953 D18 -3.14115 0.00000 0.00007 0.00009 0.00016 -3.14099 D19 -1.00111 0.00008 0.00204 0.00061 0.00265 -0.99846 D20 -2.13962 -0.00008 -0.00189 -0.00046 -0.00233 -2.14195 D21 0.00053 0.00000 0.00009 0.00010 0.00018 0.00071 D22 2.14057 0.00009 0.00206 0.00062 0.00267 2.14324 D23 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D24 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D25 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D26 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D27 -2.08689 0.00034 0.00119 0.00291 0.00411 -2.08278 D28 -0.00030 0.00000 -0.00006 -0.00007 -0.00013 -0.00043 D29 2.08657 -0.00034 -0.00126 -0.00301 -0.00429 2.08229 D30 1.05472 0.00034 0.00119 0.00291 0.00411 1.05883 D31 3.14131 0.00000 -0.00006 -0.00007 -0.00013 3.14117 D32 -1.05500 -0.00034 -0.00126 -0.00301 -0.00429 -1.05929 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00056 0.00000 -0.00006 -0.00008 -0.00013 -0.00070 D38 -3.14051 0.00001 0.00013 0.00013 0.00027 -3.14024 D39 2.17665 -0.00001 -0.00088 0.00067 -0.00022 2.17643 D40 -0.96330 0.00000 -0.00069 0.00088 0.00018 -0.96311 D41 -2.17777 0.00001 0.00074 -0.00080 -0.00006 -2.17782 D42 0.96547 0.00002 0.00093 -0.00059 0.00035 0.96582 D43 0.00013 0.00000 0.00009 0.00009 0.00018 0.00030 D44 2.14363 -0.00008 0.00023 -0.00092 -0.00068 2.14295 D45 -2.14357 0.00009 -0.00009 0.00108 0.00098 -2.14259 D46 0.00027 0.00000 -0.00003 -0.00001 -0.00004 0.00023 D47 3.13682 -0.00003 -0.00059 -0.00065 -0.00123 3.13559 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.022839 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-1.053282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351622 0.667326 0.420051 2 6 0 -2.961967 0.711753 0.419932 3 6 0 -2.271157 1.944825 0.420035 4 6 0 -3.011343 3.134126 0.420252 5 6 0 -4.419511 3.080171 0.420367 6 6 0 -5.088008 1.860587 0.420268 7 1 0 -0.432847 1.297756 -0.459515 8 1 0 -4.870723 -0.289733 0.419968 9 1 0 -2.392208 -0.216828 0.419741 10 6 0 -0.788527 1.879005 0.419765 11 6 0 -2.395667 4.501464 0.420356 12 1 0 -4.990877 4.008188 0.420530 13 1 0 -6.175573 1.828136 0.420357 14 1 0 -2.693208 5.076282 1.323427 15 8 0 -0.967249 4.533482 0.420779 16 16 0 0.194375 3.460202 0.420855 17 8 0 1.508389 2.882209 0.418292 18 1 0 -0.432481 1.296522 1.298069 19 1 0 -2.692956 5.076345 -0.482741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390365 0.000000 3 C 2.441380 1.413395 0.000000 4 C 2.807392 2.422876 1.400826 0.000000 5 C 2.413800 2.780978 2.429905 1.409201 0.000000 6 C 1.402191 2.416583 2.818111 2.436070 1.390782 7 H 4.065448 2.741035 2.138151 3.285557 4.454737 8 H 1.088774 2.155533 3.427972 3.896165 3.399978 9 H 2.149658 1.089443 2.165039 3.407670 3.870421 10 C 3.763483 2.467046 1.484090 2.552692 3.824505 11 C 4.304228 3.831789 2.559670 1.499558 2.473059 12 H 3.401472 3.870783 3.413847 2.163918 1.089805 13 H 2.162009 3.401996 3.906160 3.423151 2.156698 14 H 4.796386 4.465160 3.286377 2.165389 2.789283 15 O 5.138205 4.310976 2.898504 2.477200 3.745695 16 S 5.335376 4.185267 2.893996 3.222259 4.629510 17 O 6.264618 4.969403 3.894054 4.526748 5.931205 18 H 4.065276 2.740690 2.138217 3.286013 4.455129 19 H 4.796422 4.465070 3.286235 2.165406 2.789500 6 7 8 9 10 6 C 0.000000 7 H 4.770883 0.000000 8 H 2.161271 4.794617 0.000000 9 H 3.403379 2.627955 2.479587 0.000000 10 C 4.299521 1.112427 4.622526 2.638997 0.000000 11 C 3.771331 3.858832 5.392725 4.718293 3.075742 12 H 2.149796 5.375552 4.299601 4.960226 4.710963 13 H 1.088049 5.833899 2.487570 4.300666 5.387286 14 H 4.109922 4.750303 5.861053 5.378128 3.829752 15 O 4.911723 3.395648 6.204879 4.959431 2.660487 16 S 5.519269 2.417567 6.302161 4.495660 1.861795 17 O 6.675041 2.655077 7.124205 4.981836 2.506441 18 H 4.771021 1.757585 4.794295 2.627208 1.112418 19 H 4.110086 4.402996 5.861088 5.377974 3.829406 11 12 13 14 15 11 C 0.000000 12 H 2.641674 0.000000 13 H 4.629728 2.481155 0.000000 14 H 1.111073 2.689858 4.846943 0.000000 15 O 1.428777 4.057773 5.869033 2.021965 0.000000 16 S 2.791512 5.214128 6.575703 3.429940 1.581549 17 O 4.226540 6.596082 7.755924 4.825624 2.975818 18 H 3.859551 5.376076 5.834047 4.404330 3.396104 19 H 1.111060 2.690223 4.847172 1.806168 2.022156 16 17 18 19 16 S 0.000000 17 O 1.435520 0.000000 18 H 2.417429 2.656198 0.000000 19 H 3.430026 4.824665 4.750589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973485 -1.134877 0.000104 2 6 0 -1.647196 -1.552093 0.000187 3 6 0 -0.587769 -0.616518 0.000056 4 6 0 -0.893436 0.750552 -0.000170 5 6 0 -2.240347 1.164893 -0.000257 6 6 0 -3.274257 0.234676 -0.000122 7 1 0 0.933553 -1.834907 -0.879031 8 1 0 -3.779650 -1.866673 0.000205 9 1 0 -1.416242 -2.616774 0.000341 10 6 0 0.789848 -1.168509 0.000033 11 6 0 0.139439 1.837678 -0.000348 12 1 0 -2.473004 2.229574 -0.000439 13 1 0 -4.311466 0.563384 -0.000192 14 1 0 0.048481 2.478805 0.902518 15 8 0 1.498215 1.395942 0.000286 16 16 0 2.239984 -0.000867 0.000838 17 8 0 3.289231 -0.980557 -0.001363 18 1 0 0.933396 -1.835644 0.878553 19 1 0 0.048838 2.478218 -0.903650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3593843 0.6614424 0.5200152 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 337.7241631741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447665079939E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480508 0.000177459 0.000000114 2 6 0.000348603 -0.000221997 0.000002079 3 6 0.001734223 0.001270982 -0.000000538 4 6 0.000635602 0.000599723 -0.000001893 5 6 0.000043208 0.000387435 0.000001462 6 6 -0.000137953 -0.000540078 0.000000308 7 1 -0.000315287 0.000754453 0.001402186 8 1 0.000180469 -0.000094777 -0.000000018 9 1 -0.000247226 -0.000116132 0.000000265 10 6 -0.002990530 -0.005412290 -0.000008148 11 6 -0.000877132 0.000848421 -0.000028637 12 1 -0.000133920 -0.000124244 0.000000062 13 1 0.000025884 0.000186834 -0.000000176 14 1 0.000442051 -0.000518486 -0.000507627 15 8 -0.000058642 -0.001877046 0.000001417 16 16 0.001429345 0.003867281 0.000091764 17 8 0.000279756 0.000578869 -0.000058370 18 1 -0.000319355 0.000756587 -0.001400286 19 1 0.000441412 -0.000522993 0.000506036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005412290 RMS 0.001138335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883920 RMS 0.000574372 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.41D-04 DEPred=-1.05D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.8352D+00 9.7201D-02 Trust test= 1.34D+00 RLast= 3.24D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02123 0.02155 0.02199 0.02285 0.02369 Eigenvalues --- 0.04252 0.05283 0.05479 0.06465 0.07361 Eigenvalues --- 0.07938 0.08937 0.11995 0.12571 0.12917 Eigenvalues --- 0.13209 0.14418 0.16000 0.16003 0.16026 Eigenvalues --- 0.16303 0.22000 0.22642 0.24246 0.24491 Eigenvalues --- 0.24924 0.25812 0.33652 0.33685 0.33690 Eigenvalues --- 0.33714 0.37230 0.37230 0.37343 0.38091 Eigenvalues --- 0.39672 0.39795 0.40534 0.42428 0.44452 Eigenvalues --- 0.46070 0.46960 0.48453 0.52392 0.57775 Eigenvalues --- 0.77407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.32967253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55916 -0.55916 Iteration 1 RMS(Cart)= 0.00275859 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62741 0.00024 0.00088 -0.00002 0.00085 2.62826 R2 2.64976 -0.00018 -0.00028 -0.00088 -0.00116 2.64860 R3 2.05748 0.00000 -0.00017 -0.00008 -0.00025 2.05724 R4 2.67093 0.00044 -0.00025 0.00069 0.00044 2.67137 R5 2.05875 -0.00003 -0.00023 -0.00013 -0.00036 2.05839 R6 2.64718 0.00009 0.00029 -0.00027 0.00002 2.64720 R7 2.80452 -0.00127 -0.00030 -0.00174 -0.00205 2.80247 R8 2.66300 0.00027 0.00004 0.00002 0.00006 2.66307 R9 2.83375 -0.00096 -0.00171 -0.00101 -0.00271 2.83104 R10 2.62820 0.00025 0.00080 -0.00002 0.00079 2.62898 R11 2.05943 -0.00004 -0.00018 -0.00018 -0.00036 2.05907 R12 2.05611 -0.00003 -0.00017 -0.00018 -0.00034 2.05577 R13 2.10218 -0.00160 -0.00075 -0.00338 -0.00413 2.09805 R14 3.51828 0.00388 -0.00063 0.00660 0.00596 3.52425 R15 2.10217 -0.00160 -0.00075 -0.00338 -0.00413 2.09803 R16 2.09962 -0.00080 -0.00119 -0.00132 -0.00251 2.09711 R17 2.70000 -0.00068 0.00203 -0.00132 0.00072 2.70072 R18 2.09960 -0.00080 -0.00120 -0.00132 -0.00252 2.09708 R19 2.98870 -0.00134 -0.01252 0.00280 -0.00972 2.97898 R20 2.71274 0.00002 -0.00212 -0.00013 -0.00225 2.71049 A1 2.09175 0.00003 0.00012 -0.00001 0.00010 2.09185 A2 2.09974 -0.00022 -0.00072 -0.00098 -0.00170 2.09804 A3 2.09170 0.00020 0.00060 0.00100 0.00160 2.09330 A4 2.11342 0.00012 -0.00003 0.00072 0.00069 2.11411 A5 2.08918 -0.00034 -0.00097 -0.00162 -0.00259 2.08660 A6 2.08058 0.00022 0.00100 0.00090 0.00190 2.08248 A7 2.07422 -0.00022 -0.00008 -0.00109 -0.00116 2.07306 A8 2.03710 -0.00037 -0.00045 -0.00178 -0.00222 2.03488 A9 2.17187 0.00059 0.00053 0.00287 0.00338 2.17525 A10 2.08921 0.00004 0.00025 0.00032 0.00057 2.08978 A11 2.16180 0.00009 0.00020 -0.00011 0.00009 2.16190 A12 2.03217 -0.00013 -0.00045 -0.00022 -0.00067 2.03151 A13 2.11050 0.00008 -0.00016 0.00040 0.00024 2.11074 A14 2.08437 0.00015 0.00095 0.00051 0.00146 2.08583 A15 2.08831 -0.00022 -0.00079 -0.00091 -0.00169 2.08661 A16 2.08727 -0.00005 -0.00010 -0.00034 -0.00044 2.08683 A17 2.09388 0.00021 0.00065 0.00107 0.00172 2.09560 A18 2.10204 -0.00017 -0.00056 -0.00073 -0.00129 2.10075 A19 1.92062 0.00037 -0.00076 0.00232 0.00157 1.92219 A20 2.08260 -0.00086 -0.00144 -0.00196 -0.00342 2.07917 A21 1.92072 0.00038 -0.00074 0.00231 0.00158 1.92230 A22 1.84983 0.00020 0.00232 -0.00097 0.00136 1.85118 A23 1.82156 -0.00024 -0.00161 -0.00078 -0.00240 1.81915 A24 1.84966 0.00019 0.00230 -0.00099 0.00131 1.85098 A25 1.94104 0.00010 0.00235 0.00043 0.00274 1.94379 A26 2.01629 -0.00025 -0.00497 -0.00152 -0.00647 2.00982 A27 1.94108 0.00010 0.00235 0.00042 0.00274 1.94382 A28 1.82957 -0.00006 -0.00048 -0.00062 -0.00110 1.82847 A29 1.89791 0.00017 0.00117 0.00198 0.00313 1.90104 A30 1.82983 -0.00006 -0.00044 -0.00059 -0.00103 1.82881 A31 2.37329 0.00126 0.00709 0.00324 0.01034 2.38363 A32 1.76052 -0.00084 -0.00140 -0.00252 -0.00393 1.75659 A33 1.71256 0.00129 0.00290 0.00163 0.00454 1.71710 A34 2.81009 -0.00045 -0.00150 0.00088 -0.00061 2.80949 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D10 -3.14150 0.00000 0.00002 0.00002 0.00003 -3.14146 D11 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D12 0.00008 0.00000 0.00002 0.00002 0.00003 0.00011 D13 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D14 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D15 3.14148 0.00000 -0.00002 -0.00002 -0.00004 3.14144 D16 -0.00010 0.00000 -0.00002 -0.00002 -0.00005 -0.00014 D17 0.99953 0.00007 -0.00132 0.00094 -0.00038 0.99915 D18 -3.14099 0.00000 0.00009 0.00011 0.00020 -3.14079 D19 -0.99846 -0.00007 0.00148 -0.00074 0.00073 -0.99773 D20 -2.14195 0.00007 -0.00130 0.00095 -0.00035 -2.14230 D21 0.00071 0.00000 0.00010 0.00013 0.00023 0.00094 D22 2.14324 -0.00007 0.00150 -0.00073 0.00076 2.14400 D23 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D24 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D25 3.14158 0.00000 0.00001 0.00001 0.00001 -3.14159 D26 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D27 -2.08278 0.00018 0.00230 0.00148 0.00379 -2.07899 D28 -0.00043 0.00000 -0.00007 -0.00010 -0.00017 -0.00061 D29 2.08229 -0.00018 -0.00240 -0.00163 -0.00404 2.07825 D30 1.05883 0.00018 0.00230 0.00147 0.00378 1.06261 D31 3.14117 0.00000 -0.00007 -0.00010 -0.00018 3.14100 D32 -1.05929 -0.00018 -0.00240 -0.00164 -0.00404 -1.06334 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00070 0.00000 -0.00008 -0.00010 -0.00017 -0.00087 D38 -3.14024 0.00001 0.00015 0.00015 0.00030 -3.13994 D39 2.17643 0.00005 -0.00012 0.00076 0.00063 2.17706 D40 -0.96311 0.00006 0.00010 0.00101 0.00111 -0.96201 D41 -2.17782 -0.00006 -0.00003 -0.00093 -0.00095 -2.17878 D42 0.96582 -0.00004 0.00020 -0.00068 -0.00048 0.96534 D43 0.00030 0.00000 0.00010 0.00013 0.00022 0.00053 D44 2.14295 -0.00007 -0.00038 -0.00074 -0.00110 2.14185 D45 -2.14259 0.00007 0.00055 0.00097 0.00150 -2.14109 D46 0.00023 0.00000 -0.00002 -0.00003 -0.00005 0.00018 D47 3.13559 -0.00004 -0.00069 -0.00079 -0.00148 3.13411 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.016506 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-4.955110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351727 0.668168 0.420088 2 6 0 -2.961638 0.713114 0.419982 3 6 0 -2.270309 1.946163 0.420060 4 6 0 -3.011493 3.134855 0.420246 5 6 0 -4.419680 3.080531 0.420341 6 6 0 -5.088346 1.860566 0.420264 7 1 0 -0.433820 1.295509 -0.457079 8 1 0 -4.868789 -0.289846 0.420023 9 1 0 -2.394044 -0.216569 0.419819 10 6 0 -0.788935 1.876614 0.419760 11 6 0 -2.397675 4.501456 0.420343 12 1 0 -4.992542 4.007402 0.420475 13 1 0 -6.175769 1.829490 0.420335 14 1 0 -2.690638 5.076290 1.323266 15 8 0 -0.968718 4.525566 0.421017 16 16 0 0.194252 3.461349 0.421149 17 8 0 1.510281 2.890943 0.418043 18 1 0 -0.433427 1.293987 1.295414 19 1 0 -2.690143 5.076231 -0.482756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390816 0.000000 3 C 2.442453 1.413628 0.000000 4 C 2.807271 2.422254 1.400836 0.000000 5 C 2.413320 2.780387 2.430348 1.409235 0.000000 6 C 1.401578 2.416513 2.819337 2.436623 1.391197 7 H 4.063616 2.738299 2.136683 3.285923 4.454576 8 H 1.088643 2.154798 3.428095 3.895911 3.400168 9 H 2.148321 1.089254 2.166268 3.407827 3.869635 10 C 3.762158 2.464623 1.483006 2.554004 3.825144 11 C 4.302606 3.830089 2.558465 1.498123 2.471342 12 H 3.400166 3.870001 3.414566 2.164692 1.089615 13 H 2.162359 3.402490 3.907203 3.422955 2.156143 14 H 4.796508 4.463929 3.284837 2.165078 2.790683 15 O 5.130719 4.301920 2.889197 2.471236 3.741292 16 S 5.335522 4.184786 2.893069 3.222329 4.629622 17 O 6.269281 4.974033 3.896854 4.528348 5.932992 18 H 4.063364 2.737818 2.136754 3.286509 4.455077 19 H 4.796562 4.463791 3.284610 2.165091 2.791004 6 7 8 9 10 6 C 0.000000 7 H 4.770076 0.000000 8 H 2.161591 4.790783 0.000000 9 H 3.402022 2.626367 2.475830 0.000000 10 C 4.299441 1.110242 4.619389 2.637762 0.000000 11 C 3.770147 3.860659 5.391009 4.718026 3.078610 12 H 2.148973 5.376468 4.299030 4.959246 4.712809 13 H 1.087867 5.833092 2.489936 4.299745 5.387040 14 H 4.111605 4.749438 5.861365 5.377596 3.830238 15 O 4.906481 3.389754 6.196672 4.951706 2.655046 16 S 5.519814 2.420046 6.301258 4.497372 1.864951 17 O 6.678590 2.662852 7.128111 4.990029 2.513019 18 H 4.770239 1.752494 4.790332 2.625350 1.110230 19 H 4.111852 4.402898 5.861424 5.377364 3.829710 11 12 13 14 15 11 C 0.000000 12 H 2.641482 0.000000 13 H 4.627461 2.478573 0.000000 14 H 1.109743 2.693755 4.848002 0.000000 15 O 1.429160 4.057050 5.863634 2.020485 0.000000 16 S 2.792832 5.215459 6.575723 3.427016 1.576407 17 O 4.226804 6.597969 7.758998 4.821088 2.969416 18 H 3.861590 5.377144 5.833269 4.404724 3.390311 19 H 1.109726 2.694302 4.848349 1.806022 2.020728 16 17 18 19 16 S 0.000000 17 O 1.434330 0.000000 18 H 2.419871 2.664216 0.000000 19 H 3.427043 4.819801 4.749740 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973372 -1.134358 0.000156 2 6 0 -1.646513 -1.551266 0.000244 3 6 0 -0.586577 -0.615916 0.000051 4 6 0 -0.893347 0.750918 -0.000234 5 6 0 -2.240386 1.164956 -0.000333 6 6 0 -3.274608 0.234465 -0.000140 7 1 0 0.931794 -1.837151 -0.876616 8 1 0 -3.777949 -1.867706 0.000305 9 1 0 -1.417997 -2.616280 0.000448 10 6 0 0.788607 -1.171052 -0.000006 11 6 0 0.137562 1.837932 -0.000460 12 1 0 -2.474802 2.229056 -0.000566 13 1 0 -4.311219 0.564455 -0.000222 14 1 0 0.050961 2.477585 0.902244 15 8 0 1.494221 1.388514 0.000420 16 16 0 2.240215 -0.000208 0.001049 17 8 0 3.293842 -0.973432 -0.001688 18 1 0 0.931592 -1.838130 0.875878 19 1 0 0.051483 2.476759 -0.903777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3651538 0.6612199 0.5201473 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 337.7976516995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000167 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448313592315E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026290 -0.000049954 -0.000000012 2 6 -0.000154104 -0.000146079 0.000002752 3 6 0.000843169 0.000512814 -0.000001162 4 6 -0.000362374 0.000158160 -0.000001708 5 6 -0.000067023 -0.000051488 0.000002216 6 6 -0.000079749 -0.000001430 0.000000145 7 1 -0.000002326 0.000432757 0.000494956 8 1 0.000020936 -0.000096604 0.000000012 9 1 -0.000009594 -0.000070862 0.000000128 10 6 -0.001998950 -0.003989053 -0.000009480 11 6 0.000230899 0.000420998 -0.000036238 12 1 -0.000026889 0.000030552 0.000000037 13 1 -0.000054213 0.000057842 -0.000000150 14 1 0.000092883 -0.000186334 -0.000107995 15 8 -0.000096888 0.000071300 0.000002300 16 16 0.000858833 0.002665800 0.000114184 17 8 0.000692003 -0.000000252 -0.000073111 18 1 -0.000005432 0.000433037 -0.000492925 19 1 0.000092528 -0.000191204 0.000106053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989053 RMS 0.000733714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003094561 RMS 0.000352639 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -6.49D-05 DEPred=-4.96D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.8352D+00 7.0463D-02 Trust test= 1.31D+00 RLast= 2.35D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02373 Eigenvalues --- 0.04240 0.05263 0.05492 0.06489 0.07197 Eigenvalues --- 0.08034 0.08823 0.12209 0.12552 0.12728 Eigenvalues --- 0.13180 0.13852 0.15997 0.16000 0.16040 Eigenvalues --- 0.16101 0.21698 0.22012 0.22674 0.24475 Eigenvalues --- 0.24632 0.25061 0.33652 0.33674 0.33686 Eigenvalues --- 0.33711 0.35147 0.37230 0.37230 0.37343 Eigenvalues --- 0.39682 0.39780 0.40471 0.42395 0.43910 Eigenvalues --- 0.45569 0.46568 0.48454 0.50859 0.58518 Eigenvalues --- 0.73995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.96600131D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91495 -1.34603 0.43108 Iteration 1 RMS(Cart)= 0.00131633 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62826 0.00003 0.00011 0.00024 0.00034 2.62861 R2 2.64860 0.00013 -0.00085 0.00089 0.00004 2.64864 R3 2.05724 0.00008 -0.00009 0.00025 0.00016 2.05740 R4 2.67137 0.00032 0.00060 0.00026 0.00085 2.67222 R5 2.05839 0.00006 -0.00015 0.00022 0.00006 2.05845 R6 2.64720 0.00037 -0.00020 0.00073 0.00052 2.64772 R7 2.80247 -0.00034 -0.00164 0.00005 -0.00159 2.80088 R8 2.66307 0.00016 0.00003 0.00017 0.00020 2.66327 R9 2.83104 0.00024 -0.00117 0.00094 -0.00023 2.83081 R10 2.62898 0.00007 0.00010 0.00031 0.00041 2.62939 R11 2.05907 0.00004 -0.00019 0.00021 0.00002 2.05909 R12 2.05577 0.00005 -0.00019 0.00023 0.00004 2.05581 R13 2.09805 -0.00062 -0.00320 -0.00016 -0.00337 2.09469 R14 3.52425 0.00309 0.00594 0.00357 0.00951 3.53376 R15 2.09803 -0.00062 -0.00320 -0.00016 -0.00337 2.09466 R16 2.09711 -0.00021 -0.00138 0.00012 -0.00126 2.09586 R17 2.70072 -0.00019 -0.00091 0.00037 -0.00054 2.70018 R18 2.09708 -0.00021 -0.00138 0.00012 -0.00126 2.09582 R19 2.97898 -0.00010 0.00076 -0.00217 -0.00141 2.97757 R20 2.71049 0.00064 -0.00042 0.00036 -0.00006 2.71043 A1 2.09185 0.00001 0.00000 -0.00004 -0.00003 2.09182 A2 2.09804 -0.00007 -0.00100 0.00001 -0.00100 2.09704 A3 2.09330 0.00006 0.00100 0.00003 0.00103 2.09433 A4 2.11411 0.00009 0.00066 0.00009 0.00075 2.11487 A5 2.08660 -0.00009 -0.00162 0.00035 -0.00128 2.08532 A6 2.08248 0.00000 0.00096 -0.00044 0.00052 2.08300 A7 2.07306 -0.00013 -0.00100 -0.00010 -0.00111 2.07195 A8 2.03488 -0.00012 -0.00169 -0.00004 -0.00173 2.03314 A9 2.17525 0.00026 0.00269 0.00015 0.00284 2.17810 A10 2.08978 -0.00004 0.00033 0.00011 0.00044 2.09022 A11 2.16190 0.00003 -0.00006 -0.00037 -0.00044 2.16146 A12 2.03151 0.00001 -0.00026 0.00027 0.00000 2.03151 A13 2.11074 0.00008 0.00034 0.00000 0.00034 2.11108 A14 2.08583 -0.00004 0.00060 -0.00031 0.00030 2.08613 A15 2.08661 -0.00005 -0.00094 0.00030 -0.00064 2.08597 A16 2.08683 0.00000 -0.00033 -0.00006 -0.00039 2.08644 A17 2.09560 0.00006 0.00107 0.00006 0.00114 2.09674 A18 2.10075 -0.00006 -0.00075 0.00000 -0.00075 2.10000 A19 1.92219 0.00032 0.00202 0.00117 0.00317 1.92537 A20 2.07917 -0.00055 -0.00202 -0.00081 -0.00281 2.07636 A21 1.92230 0.00033 0.00201 0.00117 0.00318 1.92548 A22 1.85118 0.00000 -0.00055 -0.00119 -0.00174 1.84944 A23 1.81915 -0.00007 -0.00096 0.00100 0.00004 1.81920 A24 1.85098 -0.00001 -0.00057 -0.00122 -0.00179 1.84919 A25 1.94379 -0.00011 0.00070 -0.00046 0.00025 1.94404 A26 2.00982 0.00031 -0.00209 0.00077 -0.00133 2.00849 A27 1.94382 -0.00011 0.00070 -0.00046 0.00025 1.94408 A28 1.82847 -0.00010 -0.00064 -0.00006 -0.00070 1.82777 A29 1.90104 0.00011 0.00196 0.00025 0.00221 1.90325 A30 1.82881 -0.00010 -0.00060 0.00000 -0.00060 1.82821 A31 2.38363 0.00008 0.00400 -0.00029 0.00370 2.38733 A32 1.75659 -0.00013 -0.00251 0.00055 -0.00196 1.75463 A33 1.71710 0.00044 0.00192 -0.00139 0.00052 1.71762 A34 2.80949 -0.00031 0.00060 0.00084 0.00144 2.81092 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D10 -3.14146 0.00000 0.00002 0.00003 0.00004 -3.14142 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 0.00011 0.00000 0.00002 0.00002 0.00004 0.00015 D13 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D14 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D15 3.14144 0.00000 -0.00002 -0.00003 -0.00005 3.14139 D16 -0.00014 0.00000 -0.00003 -0.00002 -0.00005 -0.00019 D17 0.99915 0.00015 0.00067 0.00142 0.00210 1.00125 D18 -3.14079 0.00000 0.00012 0.00017 0.00029 -3.14050 D19 -0.99773 -0.00014 -0.00047 -0.00112 -0.00159 -0.99933 D20 -2.14230 0.00015 0.00069 0.00145 0.00214 -2.14016 D21 0.00094 0.00001 0.00013 0.00019 0.00033 0.00127 D22 2.14400 -0.00014 -0.00045 -0.00110 -0.00155 2.14245 D23 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D24 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D25 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D26 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D27 -2.07899 0.00000 0.00169 -0.00029 0.00140 -2.07759 D28 -0.00061 0.00000 -0.00010 -0.00017 -0.00027 -0.00087 D29 2.07825 0.00000 -0.00185 0.00004 -0.00180 2.07644 D30 1.06261 0.00000 0.00169 -0.00028 0.00140 1.06401 D31 3.14100 0.00000 -0.00010 -0.00016 -0.00027 3.14073 D32 -1.06334 0.00000 -0.00185 0.00004 -0.00180 -1.06514 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00087 -0.00001 -0.00010 -0.00015 -0.00025 -0.00113 D38 -3.13994 0.00001 0.00016 0.00024 0.00039 -3.13955 D39 2.17706 0.00003 0.00067 -0.00021 0.00047 2.17753 D40 -0.96201 0.00005 0.00093 0.00019 0.00112 -0.96089 D41 -2.17878 -0.00004 -0.00085 -0.00008 -0.00094 -2.17971 D42 0.96534 -0.00003 -0.00059 0.00031 -0.00029 0.96505 D43 0.00053 0.00000 0.00013 0.00020 0.00033 0.00085 D44 2.14185 -0.00002 -0.00072 0.00005 -0.00067 2.14118 D45 -2.14109 0.00002 0.00095 0.00030 0.00126 -2.13983 D46 0.00018 0.00000 -0.00003 -0.00004 -0.00007 0.00011 D47 3.13411 -0.00005 -0.00082 -0.00125 -0.00208 3.13203 Item Value Threshold Converged? Maximum Force 0.003095 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.006228 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-1.659071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352348 0.668295 0.420138 2 6 0 -2.962086 0.713532 0.420041 3 6 0 -2.269860 1.946595 0.420088 4 6 0 -3.011861 3.135105 0.420240 5 6 0 -4.420147 3.080598 0.420320 6 6 0 -5.089181 1.860586 0.420268 7 1 0 -0.432875 1.295049 -0.455846 8 1 0 -4.868300 -0.290414 0.420095 9 1 0 -2.395471 -0.216786 0.419906 10 6 0 -0.789491 1.873710 0.419746 11 6 0 -2.398263 4.501669 0.420315 12 1 0 -4.993405 4.007234 0.420421 13 1 0 -6.176656 1.830561 0.420323 14 1 0 -2.689828 5.075844 1.323293 15 8 0 -0.969564 4.524056 0.421351 16 16 0 0.195506 3.463246 0.421569 17 8 0 1.512103 2.894239 0.417729 18 1 0 -0.432455 1.293106 1.293865 19 1 0 -2.688976 5.075594 -0.483072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390999 0.000000 3 C 2.443524 1.414079 0.000000 4 C 2.807500 2.422085 1.401114 0.000000 5 C 2.413256 2.780098 2.430986 1.409340 0.000000 6 C 1.401599 2.416665 2.820633 2.437141 1.391416 7 H 4.064780 2.739023 2.136887 3.287020 4.455803 8 H 1.088728 2.154428 3.428716 3.896221 3.400671 9 H 2.147729 1.089286 2.167025 3.408095 3.869374 10 C 3.761247 2.462962 1.482162 2.555395 3.825995 11 C 4.302697 3.829867 2.558298 1.497999 2.471326 12 H 3.399921 3.869720 3.415250 2.164977 1.089623 13 H 2.163090 3.403119 3.908518 3.423122 2.155903 14 H 4.796473 4.463156 3.283954 2.164643 2.791124 15 O 5.129340 4.300028 2.886880 2.469851 3.740333 16 S 5.338045 4.187041 2.894523 3.224109 4.631486 17 O 6.272689 4.977334 3.898882 4.530372 5.935176 18 H 4.064401 2.738340 2.136959 3.287782 4.456444 19 H 4.796549 4.462935 3.283595 2.164654 2.791608 6 7 8 9 10 6 C 0.000000 7 H 4.771645 0.000000 8 H 2.162311 4.791029 0.000000 9 H 3.401699 2.627616 2.473925 0.000000 10 C 4.299710 1.108460 4.617370 2.636161 0.000000 11 C 3.770459 3.861712 5.391209 4.718456 3.081285 12 H 2.148783 5.377939 4.299468 4.958993 4.714321 13 H 1.087889 5.834849 2.492053 4.299883 5.387338 14 H 4.112206 4.749061 5.861590 5.377239 3.831624 15 O 4.905642 3.388805 6.195100 4.950636 2.656457 16 S 5.522358 2.421941 6.303339 4.500644 1.869986 17 O 6.681721 2.665236 7.131028 4.994759 2.517701 18 H 4.771824 1.749712 4.790379 2.626216 1.108449 19 H 4.112576 4.402642 5.861672 5.376877 3.830821 11 12 13 14 15 11 C 0.000000 12 H 2.641823 0.000000 13 H 4.627210 2.477496 0.000000 14 H 1.109079 2.695102 4.848215 0.000000 15 O 1.428874 4.056896 5.862484 2.019226 0.000000 16 S 2.793915 5.217348 6.578002 3.426183 1.575661 17 O 4.227859 6.600030 7.761986 4.820339 2.969004 18 H 3.862948 5.378816 5.835048 4.405191 3.389514 19 H 1.109059 2.695939 4.848739 1.806365 2.019543 16 17 18 19 16 S 0.000000 17 O 1.434298 0.000000 18 H 2.421722 2.666935 0.000000 19 H 3.426117 4.818591 4.749380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974264 -1.134027 0.000230 2 6 0 -1.647193 -1.550870 0.000313 3 6 0 -0.586300 -0.615923 0.000036 4 6 0 -0.893744 0.751044 -0.000324 5 6 0 -2.240890 1.165095 -0.000424 6 6 0 -3.275582 0.234800 -0.000152 7 1 0 0.932088 -1.838367 -0.875417 8 1 0 -3.778106 -1.868307 0.000443 9 1 0 -1.419933 -2.616186 0.000576 10 6 0 0.786770 -1.174032 -0.000074 11 6 0 0.137068 1.837978 -0.000631 12 1 0 -2.475637 2.229131 -0.000721 13 1 0 -4.311856 0.565916 -0.000239 14 1 0 0.051662 2.476588 0.902109 15 8 0 1.492862 1.386866 0.000598 16 16 0 2.241806 0.000580 0.001344 17 8 0 3.296321 -0.971633 -0.002116 18 1 0 0.931808 -1.839693 0.874294 19 1 0 0.052418 2.475402 -0.904255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658267 0.6607011 0.5198543 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 337.7673608393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448594040283E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172136 0.000034164 -0.000000125 2 6 -0.000304884 0.000021340 0.000003647 3 6 -0.000007912 0.000019351 -0.000002459 4 6 -0.000370544 -0.000147046 -0.000001640 5 6 -0.000025100 -0.000236171 0.000002974 6 6 0.000110200 0.000122324 -0.000000039 7 1 0.000073275 0.000085798 -0.000130125 8 1 -0.000044535 0.000004092 0.000000049 9 1 0.000071559 0.000000546 0.000000063 10 6 -0.000919235 -0.001805036 -0.000008839 11 6 0.000396235 -0.000081166 -0.000046397 12 1 0.000030286 0.000047635 0.000000043 13 1 -0.000010493 -0.000036428 -0.000000083 14 1 -0.000089285 0.000039981 0.000094486 15 8 0.000483744 0.000400057 0.000001779 16 16 0.000105709 0.001382701 0.000143822 17 8 0.000346473 0.000029018 -0.000091575 18 1 0.000071554 0.000085000 0.000130976 19 1 -0.000089182 0.000033840 -0.000096557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805036 RMS 0.000355680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701797 RMS 0.000200395 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -2.80D-05 DEPred=-1.66D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.8352D+00 4.6286D-02 Trust test= 1.69D+00 RLast= 1.54D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02122 0.02153 0.02199 0.02285 0.02370 Eigenvalues --- 0.04223 0.05145 0.05493 0.06499 0.06957 Eigenvalues --- 0.07661 0.08998 0.11658 0.12332 0.12537 Eigenvalues --- 0.13172 0.14149 0.15998 0.16001 0.16012 Eigenvalues --- 0.16199 0.20357 0.22001 0.22698 0.24577 Eigenvalues --- 0.24698 0.25591 0.31319 0.33652 0.33687 Eigenvalues --- 0.33693 0.33771 0.37230 0.37230 0.37372 Eigenvalues --- 0.39693 0.39782 0.40421 0.42238 0.42999 Eigenvalues --- 0.46047 0.47206 0.48450 0.48789 0.59388 Eigenvalues --- 0.66129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.89426256D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01079 -1.56110 0.75526 -0.20495 Iteration 1 RMS(Cart)= 0.00111100 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62861 -0.00017 0.00020 -0.00045 -0.00025 2.62836 R2 2.64864 -0.00005 0.00058 -0.00093 -0.00035 2.64829 R3 2.05740 0.00002 0.00024 -0.00019 0.00005 2.05745 R4 2.67222 0.00001 0.00053 -0.00018 0.00035 2.67257 R5 2.05845 0.00004 0.00018 -0.00003 0.00014 2.05860 R6 2.64772 0.00007 0.00062 -0.00057 0.00005 2.64777 R7 2.80088 0.00005 -0.00059 -0.00005 -0.00064 2.80024 R8 2.66327 -0.00006 0.00018 -0.00036 -0.00018 2.66309 R9 2.83081 0.00042 0.00063 0.00005 0.00068 2.83148 R10 2.62939 -0.00014 0.00028 -0.00047 -0.00019 2.62921 R11 2.05909 0.00002 0.00015 -0.00006 0.00009 2.05918 R12 2.05581 0.00001 0.00017 -0.00019 -0.00002 2.05579 R13 2.09469 0.00008 -0.00140 0.00022 -0.00118 2.09350 R14 3.53376 0.00170 0.00610 0.00156 0.00766 3.54143 R15 2.09466 0.00008 -0.00140 0.00022 -0.00118 2.09348 R16 2.09586 0.00012 -0.00032 0.00022 -0.00010 2.09575 R17 2.70018 0.00012 -0.00020 0.00020 0.00000 2.70018 R18 2.09582 0.00012 -0.00033 0.00021 -0.00011 2.09571 R19 2.97757 -0.00021 -0.00066 -0.00066 -0.00132 2.97625 R20 2.71043 0.00031 0.00040 -0.00033 0.00007 2.71050 A1 2.09182 0.00000 -0.00005 -0.00003 -0.00007 2.09174 A2 2.09704 0.00004 -0.00033 0.00035 0.00002 2.09706 A3 2.09433 -0.00004 0.00038 -0.00033 0.00006 2.09438 A4 2.11487 0.00002 0.00037 0.00005 0.00041 2.11528 A5 2.08532 0.00005 -0.00022 0.00014 -0.00008 2.08524 A6 2.08300 -0.00007 -0.00015 -0.00018 -0.00033 2.08267 A7 2.07195 -0.00001 -0.00051 -0.00006 -0.00057 2.07138 A8 2.03314 0.00007 -0.00069 0.00022 -0.00047 2.03268 A9 2.17810 -0.00006 0.00120 -0.00017 0.00104 2.17913 A10 2.09022 -0.00007 0.00022 -0.00014 0.00008 2.09029 A11 2.16146 0.00009 -0.00042 0.00046 0.00004 2.16149 A12 2.03151 -0.00002 0.00021 -0.00032 -0.00011 2.03140 A13 2.11108 0.00005 0.00016 0.00011 0.00027 2.11135 A14 2.08613 -0.00008 -0.00016 -0.00011 -0.00027 2.08586 A15 2.08597 0.00003 0.00000 0.00000 0.00000 2.08597 A16 2.08644 0.00002 -0.00019 0.00007 -0.00012 2.08632 A17 2.09674 -0.00005 0.00044 -0.00033 0.00011 2.09685 A18 2.10000 0.00003 -0.00025 0.00026 0.00001 2.10001 A19 1.92537 0.00013 0.00207 0.00006 0.00213 1.92749 A20 2.07636 -0.00024 -0.00149 -0.00051 -0.00200 2.07436 A21 1.92548 0.00013 0.00207 0.00008 0.00214 1.92762 A22 1.84944 -0.00002 -0.00165 -0.00016 -0.00181 1.84763 A23 1.81920 0.00005 0.00078 0.00093 0.00169 1.82089 A24 1.84919 -0.00002 -0.00169 -0.00022 -0.00191 1.84728 A25 1.94404 -0.00014 -0.00039 -0.00033 -0.00072 1.94332 A26 2.00849 0.00038 0.00040 0.00050 0.00090 2.00939 A27 1.94408 -0.00014 -0.00039 -0.00032 -0.00072 1.94336 A28 1.82777 -0.00008 -0.00028 0.00014 -0.00014 1.82763 A29 1.90325 0.00003 0.00095 -0.00017 0.00077 1.90402 A30 1.82821 -0.00007 -0.00020 0.00022 0.00002 1.82822 A31 2.38733 -0.00038 0.00064 -0.00098 -0.00033 2.38700 A32 1.75463 0.00021 -0.00034 0.00070 0.00036 1.75499 A33 1.71762 0.00012 -0.00091 0.00113 0.00022 1.71784 A34 2.81092 -0.00033 0.00124 -0.00183 -0.00059 2.81033 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14156 0.00000 0.00001 0.00001 0.00001 -3.14154 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D5 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D6 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14142 0.00000 0.00003 0.00003 0.00006 -3.14136 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 0.00015 0.00000 0.00003 0.00003 0.00005 0.00020 D13 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D14 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D15 3.14139 0.00000 -0.00004 -0.00003 -0.00007 3.14132 D16 -0.00019 0.00000 -0.00003 -0.00002 -0.00006 -0.00025 D17 1.00125 0.00011 0.00184 0.00081 0.00266 1.00390 D18 -3.14050 0.00001 0.00021 0.00023 0.00044 -3.14006 D19 -0.99933 -0.00010 -0.00147 -0.00040 -0.00188 -1.00121 D20 -2.14016 0.00011 0.00187 0.00084 0.00271 -2.13745 D21 0.00127 0.00001 0.00024 0.00026 0.00050 0.00177 D22 2.14245 -0.00010 -0.00144 -0.00037 -0.00182 2.14063 D23 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D24 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D25 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -2.07759 -0.00008 0.00017 -0.00052 -0.00034 -2.07794 D28 -0.00087 -0.00001 -0.00020 -0.00023 -0.00043 -0.00131 D29 2.07644 0.00007 -0.00048 0.00016 -0.00032 2.07613 D30 1.06401 -0.00008 0.00017 -0.00051 -0.00033 1.06368 D31 3.14073 -0.00001 -0.00020 -0.00022 -0.00042 3.14031 D32 -1.06514 0.00007 -0.00048 0.00017 -0.00030 -1.06544 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00113 -0.00001 -0.00019 -0.00022 -0.00041 -0.00153 D38 -3.13955 0.00002 0.00029 0.00032 0.00061 -3.13894 D39 2.17753 -0.00003 0.00008 -0.00065 -0.00057 2.17697 D40 -0.96089 0.00000 0.00056 -0.00011 0.00045 -0.96044 D41 -2.17971 0.00001 -0.00043 0.00023 -0.00020 -2.17991 D42 0.96505 0.00004 0.00004 0.00077 0.00082 0.96587 D43 0.00085 0.00000 0.00024 0.00025 0.00050 0.00135 D44 2.14118 0.00001 -0.00021 0.00025 0.00004 2.14122 D45 -2.13983 -0.00001 0.00064 0.00020 0.00084 -2.13899 D46 0.00011 0.00000 -0.00005 -0.00004 -0.00009 0.00002 D47 3.13203 -0.00006 -0.00154 -0.00162 -0.00316 3.12887 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-6.179201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353196 0.668357 0.420210 2 6 0 -2.963051 0.713190 0.420125 3 6 0 -2.269872 1.945928 0.420133 4 6 0 -3.011726 3.134560 0.420236 5 6 0 -4.419929 3.080358 0.420297 6 6 0 -5.089500 1.860755 0.420282 7 1 0 -0.431884 1.295219 -0.456170 8 1 0 -4.869451 -0.290217 0.420197 9 1 0 -2.396742 -0.217403 0.420025 10 6 0 -0.789929 1.871327 0.419730 11 6 0 -2.397845 4.501390 0.420261 12 1 0 -4.992768 4.007307 0.420354 13 1 0 -6.176979 1.831241 0.420318 14 1 0 -2.690061 5.075105 1.323255 15 8 0 -0.969164 4.524921 0.421859 16 16 0 0.195885 3.465126 0.422231 17 8 0 1.513113 2.897494 0.417261 18 1 0 -0.431407 1.292618 1.293703 19 1 0 -2.688653 5.074542 -0.483514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390867 0.000000 3 C 2.443855 1.414263 0.000000 4 C 2.807436 2.421859 1.401141 0.000000 5 C 2.412924 2.779564 2.430983 1.409245 0.000000 6 C 1.401412 2.416338 2.820915 2.437155 1.391315 7 H 4.066655 2.741069 2.137645 3.287377 4.456391 8 H 1.088753 2.154341 3.429016 3.896183 3.400418 9 H 2.147622 1.089362 2.167048 3.407912 3.868916 10 C 3.760852 2.462467 1.481822 2.555806 3.826050 11 C 4.302968 3.830132 2.558665 1.498357 2.471468 12 H 3.399652 3.869232 3.415179 2.164766 1.089669 13 H 2.162980 3.402847 3.908790 3.423079 2.155811 14 H 4.795929 4.462787 3.283891 2.164400 2.790482 15 O 5.130766 4.301730 2.888434 2.470863 3.740928 16 S 5.340043 4.189515 2.896192 3.224601 4.631824 17 O 6.275559 4.980686 3.900828 4.531046 5.935860 18 H 4.066094 2.740090 2.137730 3.288425 4.457259 19 H 4.796028 4.462426 3.283319 2.164409 2.791228 6 7 8 9 10 6 C 0.000000 7 H 4.772986 0.000000 8 H 2.162198 4.793081 0.000000 9 H 3.401424 2.629907 2.473780 0.000000 10 C 4.299585 1.107834 4.616792 2.635269 0.000000 11 C 3.770671 3.861692 5.391505 4.718793 3.082633 12 H 2.148730 5.378232 4.299292 4.958581 4.714474 13 H 1.087879 5.836238 2.492030 4.299666 5.387199 14 H 4.111535 4.749027 5.861052 5.377035 3.832891 15 O 4.906624 3.389775 6.196595 4.952537 2.659641 16 S 5.523524 2.423671 6.305572 4.503637 1.874042 17 O 6.683512 2.667054 7.134327 4.998956 2.521314 18 H 4.773204 1.749875 4.792140 2.627930 1.107823 19 H 4.112097 4.401936 5.861161 5.376456 3.831656 11 12 13 14 15 11 C 0.000000 12 H 2.641542 0.000000 13 H 4.627262 2.477422 0.000000 14 H 1.109026 2.694046 4.847324 0.000000 15 O 1.428875 4.056762 5.863212 2.019085 0.000000 16 S 2.793077 5.216904 6.578981 3.425283 1.574962 17 O 4.227065 6.599862 7.763660 4.819697 2.968204 18 H 3.863417 5.379432 5.836481 4.405633 3.390734 19 H 1.109000 2.695350 4.848126 1.806769 2.019512 16 17 18 19 16 S 0.000000 17 O 1.434336 0.000000 18 H 2.423376 2.669258 0.000000 19 H 3.425078 4.817237 4.749380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975828 -1.132529 0.000340 2 6 0 -1.649215 -1.550391 0.000412 3 6 0 -0.587051 -0.616610 0.000009 4 6 0 -0.893618 0.750581 -0.000458 5 6 0 -2.240373 1.165581 -0.000552 6 6 0 -3.275912 0.236378 -0.000160 7 1 0 0.931905 -1.839417 -0.875801 8 1 0 -3.780287 -1.866169 0.000648 9 1 0 -1.422879 -2.615981 0.000756 10 6 0 0.784763 -1.176899 -0.000178 11 6 0 0.138105 1.837145 -0.000907 12 1 0 -2.474077 2.229893 -0.000940 13 1 0 -4.311852 0.568507 -0.000249 14 1 0 0.052289 2.475626 0.901819 15 8 0 1.494030 1.386425 0.000861 16 16 0 2.242582 0.000722 0.001806 17 8 0 3.297649 -0.970942 -0.002771 18 1 0 0.931519 -1.841292 0.874073 19 1 0 0.053403 2.473868 -0.904948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3662185 0.6602802 0.5196137 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 337.7331394387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000161 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448702765071E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172614 -0.000126565 -0.000000146 2 6 -0.000101596 0.000016016 0.000005037 3 6 -0.000168868 -0.000207261 -0.000003662 4 6 -0.000023295 -0.000028320 -0.000002216 5 6 -0.000066166 -0.000066503 0.000004174 6 6 -0.000023972 0.000208463 -0.000000132 7 1 0.000025774 -0.000030061 -0.000226146 8 1 -0.000042557 0.000003481 0.000000012 9 1 0.000063829 0.000022721 0.000000043 10 6 -0.000182279 -0.000391398 -0.000009597 11 6 0.000194807 -0.000266945 -0.000061484 12 1 0.000019587 0.000034759 0.000000044 13 1 -0.000024238 -0.000035709 -0.000000063 14 1 -0.000085075 0.000098476 0.000093146 15 8 0.000327908 0.000321397 0.000000058 16 16 -0.000048193 0.000355122 0.000191798 17 8 0.000022275 0.000033337 -0.000121047 18 1 0.000024397 -0.000031228 0.000225840 19 1 -0.000084952 0.000090220 -0.000095657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391398 RMS 0.000135023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522520 RMS 0.000090367 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.09D-05 DEPred=-6.18D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.8352D+00 3.3935D-02 Trust test= 1.76D+00 RLast= 1.13D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01803 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02122 0.02153 0.02199 0.02283 0.02354 Eigenvalues --- 0.04115 0.04736 0.05490 0.06498 0.06723 Eigenvalues --- 0.07576 0.08990 0.11744 0.12446 0.12549 Eigenvalues --- 0.13173 0.14584 0.16000 0.16011 0.16024 Eigenvalues --- 0.16253 0.20352 0.22001 0.22681 0.24579 Eigenvalues --- 0.25017 0.25831 0.27192 0.33652 0.33686 Eigenvalues --- 0.33694 0.33743 0.37230 0.37230 0.37420 Eigenvalues --- 0.39629 0.39762 0.40292 0.41067 0.42672 Eigenvalues --- 0.45882 0.46683 0.48452 0.49341 0.54187 Eigenvalues --- 0.60027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.68729907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64304 -0.66118 -0.25091 0.37536 -0.10631 Iteration 1 RMS(Cart)= 0.00081282 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 -0.00005 -0.00023 0.00002 -0.00021 2.62815 R2 2.64829 0.00016 0.00003 0.00044 0.00047 2.64876 R3 2.05745 0.00002 0.00006 0.00001 0.00007 2.05752 R4 2.67257 -0.00006 0.00004 -0.00011 -0.00006 2.67250 R5 2.05860 0.00001 0.00015 -0.00005 0.00010 2.05869 R6 2.64777 0.00005 0.00007 -0.00001 0.00007 2.64784 R7 2.80024 0.00006 0.00011 -0.00026 -0.00015 2.80008 R8 2.66309 0.00002 -0.00013 0.00020 0.00007 2.66316 R9 2.83148 0.00018 0.00084 -0.00036 0.00049 2.83197 R10 2.62921 -0.00004 -0.00019 0.00003 -0.00016 2.62905 R11 2.05918 0.00002 0.00012 -0.00001 0.00011 2.05929 R12 2.05579 0.00003 0.00005 0.00005 0.00009 2.05589 R13 2.09350 0.00020 0.00027 0.00001 0.00028 2.09378 R14 3.54143 0.00052 0.00303 0.00037 0.00340 3.54482 R15 2.09348 0.00020 0.00027 0.00000 0.00027 2.09376 R16 2.09575 0.00015 0.00041 0.00009 0.00050 2.09626 R17 2.70018 0.00011 0.00020 -0.00011 0.00010 2.70028 R18 2.09571 0.00015 0.00040 0.00009 0.00049 2.09619 R19 2.97625 -0.00009 -0.00059 0.00029 -0.00030 2.97595 R20 2.71050 0.00001 0.00025 -0.00034 -0.00009 2.71041 A1 2.09174 -0.00001 -0.00005 -0.00001 -0.00006 2.09168 A2 2.09706 0.00005 0.00035 0.00003 0.00038 2.09743 A3 2.09438 -0.00003 -0.00030 -0.00002 -0.00032 2.09407 A4 2.11528 -0.00002 0.00006 -0.00011 -0.00005 2.11523 A5 2.08524 0.00008 0.00048 0.00016 0.00064 2.08588 A6 2.08267 -0.00006 -0.00054 -0.00005 -0.00059 2.08208 A7 2.07138 0.00007 -0.00005 0.00023 0.00019 2.07156 A8 2.03268 0.00007 0.00024 0.00000 0.00024 2.03292 A9 2.17913 -0.00014 -0.00020 -0.00023 -0.00043 2.17870 A10 2.09029 -0.00004 -0.00006 -0.00004 -0.00010 2.09019 A11 2.16149 0.00010 0.00004 0.00043 0.00048 2.16197 A12 2.03140 -0.00006 0.00002 -0.00039 -0.00037 2.03102 A13 2.11135 -0.00001 0.00007 -0.00009 -0.00002 2.11133 A14 2.08586 -0.00003 -0.00039 0.00010 -0.00029 2.08557 A15 2.08597 0.00004 0.00032 -0.00001 0.00031 2.08628 A16 2.08632 0.00001 0.00003 0.00002 0.00005 2.08637 A17 2.09685 -0.00004 -0.00029 -0.00003 -0.00032 2.09653 A18 2.10001 0.00003 0.00026 0.00001 0.00027 2.10028 A19 1.92749 -0.00001 0.00074 -0.00030 0.00044 1.92794 A20 2.07436 -0.00005 -0.00059 -0.00008 -0.00067 2.07369 A21 1.92762 0.00000 0.00076 -0.00028 0.00047 1.92810 A22 1.84763 0.00000 -0.00106 0.00018 -0.00088 1.84675 A23 1.82089 0.00007 0.00143 0.00049 0.00192 1.82281 A24 1.84728 -0.00001 -0.00111 0.00011 -0.00100 1.84628 A25 1.94332 -0.00006 -0.00076 0.00013 -0.00063 1.94269 A26 2.00939 0.00021 0.00140 0.00007 0.00147 2.01086 A27 1.94336 -0.00006 -0.00076 0.00013 -0.00063 1.94273 A28 1.82763 -0.00004 0.00013 -0.00008 0.00005 1.82768 A29 1.90402 -0.00002 -0.00016 -0.00030 -0.00047 1.90356 A30 1.82822 -0.00003 0.00021 0.00001 0.00023 1.82845 A31 2.38700 -0.00032 -0.00172 -0.00040 -0.00212 2.38488 A32 1.75499 0.00020 0.00106 0.00022 0.00127 1.75626 A33 1.71784 -0.00005 -0.00053 0.00024 -0.00030 1.71755 A34 2.81033 -0.00016 -0.00053 -0.00046 -0.00099 2.80934 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14154 0.00000 0.00001 0.00001 0.00001 -3.14153 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D5 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D6 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14136 0.00000 0.00003 0.00003 0.00006 -3.14130 D11 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D12 0.00020 0.00000 0.00003 0.00002 0.00005 0.00025 D13 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 D14 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D15 3.14132 0.00000 -0.00004 -0.00003 -0.00007 3.14125 D16 -0.00025 0.00000 -0.00003 -0.00002 -0.00005 -0.00030 D17 1.00390 0.00005 0.00152 0.00038 0.00190 1.00580 D18 -3.14006 0.00001 0.00024 0.00029 0.00053 -3.13953 D19 -1.00121 -0.00004 -0.00110 0.00013 -0.00097 -1.00218 D20 -2.13745 0.00005 0.00155 0.00041 0.00196 -2.13549 D21 0.00177 0.00001 0.00027 0.00032 0.00060 0.00237 D22 2.14063 -0.00004 -0.00106 0.00015 -0.00091 2.13972 D23 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D24 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D25 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D26 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D27 -2.07794 -0.00006 -0.00083 -0.00032 -0.00115 -2.07909 D28 -0.00131 -0.00001 -0.00024 -0.00028 -0.00052 -0.00183 D29 2.07613 0.00005 0.00046 -0.00012 0.00034 2.07647 D30 1.06368 -0.00006 -0.00082 -0.00031 -0.00113 1.06255 D31 3.14031 -0.00001 -0.00023 -0.00027 -0.00050 3.13981 D32 -1.06544 0.00005 0.00047 -0.00010 0.00036 -1.06508 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00153 -0.00001 -0.00023 -0.00029 -0.00051 -0.00205 D38 -3.13894 0.00002 0.00033 0.00038 0.00072 -3.13822 D39 2.17697 -0.00005 -0.00057 -0.00060 -0.00117 2.17580 D40 -0.96044 -0.00002 -0.00001 0.00007 0.00006 -0.96038 D41 -2.17991 0.00003 0.00014 0.00006 0.00020 -2.17971 D42 0.96587 0.00006 0.00070 0.00073 0.00143 0.96730 D43 0.00135 0.00000 0.00027 0.00028 0.00056 0.00191 D44 2.14122 0.00003 0.00026 0.00043 0.00069 2.14191 D45 -2.13899 -0.00002 0.00022 0.00007 0.00029 -2.13870 D46 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 D47 3.12887 -0.00009 -0.00173 -0.00202 -0.00375 3.12512 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003197 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-1.770150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353597 0.668136 0.420291 2 6 0 -2.963546 0.712450 0.420217 3 6 0 -2.269988 1.944936 0.420180 4 6 0 -3.011259 3.133974 0.420233 5 6 0 -4.419523 3.080337 0.420281 6 6 0 -5.089520 1.861062 0.420306 7 1 0 -0.431575 1.295734 -0.457225 8 1 0 -4.870586 -0.290087 0.420309 9 1 0 -2.396956 -0.218033 0.420149 10 6 0 -0.790132 1.870223 0.419712 11 6 0 -2.397233 4.501021 0.420187 12 1 0 -4.991752 4.007731 0.420293 13 1 0 -6.177051 1.831664 0.420327 14 1 0 -2.690821 5.074805 1.323017 15 8 0 -0.968537 4.526612 0.422447 16 16 0 0.195678 3.466137 0.423036 17 8 0 1.513029 2.898923 0.416731 18 1 0 -0.431030 1.292340 1.294178 19 1 0 -2.688761 5.073854 -0.483875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390757 0.000000 3 C 2.443695 1.414229 0.000000 4 C 2.807531 2.421993 1.401176 0.000000 5 C 2.413102 2.779704 2.430974 1.409284 0.000000 6 C 1.401662 2.416418 2.820779 2.437103 1.391233 7 H 4.067699 2.742445 2.138005 3.286918 4.456294 8 H 1.088792 2.154503 3.429057 3.896317 3.400472 9 H 2.147961 1.089414 2.166692 3.407832 3.869111 10 C 3.760757 2.462553 1.481741 2.555479 3.825814 11 C 4.303297 3.830663 2.559250 1.498615 2.471436 12 H 3.400021 3.869431 3.415132 2.164672 1.089728 13 H 2.163050 3.402830 3.908705 3.423193 2.155943 14 H 4.795672 4.463134 3.284554 2.164377 2.789488 15 O 5.132882 4.304405 2.891165 2.472279 3.741793 16 S 5.340854 4.190882 2.897165 3.224094 4.631298 17 O 6.276442 4.982008 3.901451 4.530392 5.935326 18 H 4.066920 2.741116 2.138111 3.288309 4.457432 19 H 4.795784 4.462592 3.283720 2.164382 2.790545 6 7 8 9 10 6 C 0.000000 7 H 4.773480 0.000000 8 H 2.162261 4.794759 0.000000 9 H 3.401843 2.631349 2.474679 0.000000 10 C 4.299398 1.107980 4.617038 2.634900 0.000000 11 C 3.770649 3.861027 5.391863 4.719054 3.082835 12 H 2.148894 5.377750 4.299526 4.958835 4.714081 13 H 1.087928 5.836764 2.491722 4.300043 5.387057 14 H 4.110570 4.749193 5.860744 5.377328 3.833788 15 O 4.907918 3.391273 6.198918 4.955002 2.662375 16 S 5.523548 2.424655 6.306841 4.504982 1.875839 17 O 6.683624 2.667490 7.135849 5.000342 2.522456 18 H 4.773743 1.751406 4.793472 2.628691 1.107968 19 H 4.111352 4.401113 5.860867 5.376474 3.832038 11 12 13 14 15 11 C 0.000000 12 H 2.640997 0.000000 13 H 4.627363 2.477943 0.000000 14 H 1.109291 2.692182 4.846299 0.000000 15 O 1.428927 4.056538 5.864415 2.019358 0.000000 16 S 2.791806 5.215627 6.578995 3.424859 1.574803 17 O 4.225740 6.598610 7.763787 4.819562 2.967756 18 H 3.863347 5.379332 5.837058 4.406192 3.392543 19 H 1.109258 2.694050 4.847426 1.806894 2.019917 16 17 18 19 16 S 0.000000 17 O 1.434289 0.000000 18 H 2.424262 2.670279 0.000000 19 H 3.424504 4.816270 4.749597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976880 -1.131453 0.000468 2 6 0 -1.650715 -1.550372 0.000517 3 6 0 -0.587857 -0.617432 -0.000030 4 6 0 -0.893124 0.750086 -0.000616 5 6 0 -2.239561 1.166247 -0.000690 6 6 0 -3.275812 0.237962 -0.000158 7 1 0 0.931410 -1.839696 -0.876937 8 1 0 -3.782245 -1.864155 0.000885 9 1 0 -1.424559 -2.616052 0.000948 10 6 0 0.783584 -1.178416 -0.000308 11 6 0 0.139298 1.836342 -0.001245 12 1 0 -2.472063 2.230883 -0.001175 13 1 0 -4.311612 0.570685 -0.000236 14 1 0 0.052537 2.475435 0.901284 15 8 0 1.495717 1.386951 0.001152 16 16 0 2.242631 0.000544 0.002363 17 8 0 3.297516 -0.971242 -0.003536 18 1 0 0.930901 -1.842237 0.874467 19 1 0 0.054060 2.472986 -0.905607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657407 0.6601527 0.5195150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7086808076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000172 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448732845597E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025992 0.000000190 -0.000000136 2 6 -0.000043118 -0.000019302 0.000006522 3 6 -0.000096923 -0.000026191 -0.000004030 4 6 0.000159511 0.000030272 -0.000003058 5 6 -0.000058478 -0.000025458 0.000005281 6 6 0.000026345 0.000037887 -0.000000121 7 1 -0.000018747 0.000003460 -0.000046659 8 1 -0.000008552 0.000018246 -0.000000012 9 1 0.000002436 0.000008628 0.000000083 10 6 0.000092246 0.000059620 -0.000011943 11 6 -0.000043081 -0.000151510 -0.000079841 12 1 0.000003339 -0.000008048 0.000000112 13 1 0.000008170 -0.000015460 -0.000000077 14 1 -0.000011133 0.000042774 0.000008080 15 8 0.000028957 0.000053507 -0.000001959 16 16 0.000002826 -0.000058279 0.000250435 17 8 -0.000038003 0.000015183 -0.000157337 18 1 -0.000020456 0.000002136 0.000045791 19 1 -0.000011334 0.000032344 -0.000011130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250435 RMS 0.000058420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113568 RMS 0.000023129 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -3.01D-06 DEPred=-1.77D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-03 DXNew= 1.8352D+00 2.4005D-02 Trust test= 1.70D+00 RLast= 8.00D-03 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01790 0.01816 0.01824 0.02006 0.02019 Eigenvalues --- 0.02123 0.02154 0.02194 0.02246 0.02299 Eigenvalues --- 0.03376 0.04446 0.05487 0.06499 0.07142 Eigenvalues --- 0.07264 0.08545 0.12305 0.12452 0.12606 Eigenvalues --- 0.13178 0.13995 0.15996 0.16000 0.16043 Eigenvalues --- 0.16179 0.21942 0.21993 0.22640 0.23019 Eigenvalues --- 0.24614 0.25200 0.26531 0.33653 0.33683 Eigenvalues --- 0.33689 0.33809 0.37077 0.37230 0.37231 Eigenvalues --- 0.38130 0.39778 0.39919 0.40676 0.43104 Eigenvalues --- 0.45206 0.46588 0.48172 0.48479 0.54677 Eigenvalues --- 0.61154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.64732114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15347 -0.08326 -0.14017 0.07884 -0.00888 Iteration 1 RMS(Cart)= 0.00033427 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00003 -0.00007 -0.00004 -0.00011 2.62804 R2 2.64876 -0.00002 0.00003 -0.00002 0.00002 2.64877 R3 2.05752 -0.00001 0.00000 -0.00003 -0.00002 2.05749 R4 2.67250 0.00001 -0.00004 0.00009 0.00005 2.67255 R5 2.05869 -0.00001 0.00002 -0.00002 0.00000 2.05870 R6 2.64784 -0.00005 -0.00002 -0.00008 -0.00010 2.64774 R7 2.80008 0.00003 0.00002 0.00002 0.00005 2.80013 R8 2.66316 0.00004 -0.00001 0.00014 0.00012 2.66328 R9 2.83197 -0.00006 0.00011 -0.00019 -0.00008 2.83189 R10 2.62905 -0.00004 -0.00006 -0.00006 -0.00012 2.62893 R11 2.05929 -0.00001 0.00002 -0.00003 -0.00001 2.05928 R12 2.05589 -0.00001 0.00001 -0.00002 -0.00001 2.05588 R13 2.09378 0.00003 0.00016 -0.00006 0.00010 2.09388 R14 3.54482 -0.00003 0.00045 0.00015 0.00060 3.54542 R15 2.09376 0.00003 0.00016 -0.00006 0.00010 2.09385 R16 2.09626 0.00003 0.00014 0.00003 0.00017 2.09643 R17 2.70028 0.00002 0.00006 -0.00003 0.00003 2.70031 R18 2.09619 0.00003 0.00013 0.00003 0.00016 2.09635 R19 2.97595 0.00001 -0.00013 0.00012 0.00000 2.97595 R20 2.71041 -0.00004 -0.00002 -0.00007 -0.00010 2.71032 A1 2.09168 0.00000 -0.00001 0.00000 -0.00001 2.09167 A2 2.09743 0.00002 0.00011 0.00006 0.00018 2.09761 A3 2.09407 -0.00002 -0.00010 -0.00006 -0.00016 2.09390 A4 2.11523 -0.00001 -0.00003 -0.00002 -0.00005 2.11518 A5 2.08588 0.00001 0.00016 0.00001 0.00016 2.08604 A6 2.08208 0.00000 -0.00013 0.00002 -0.00012 2.08196 A7 2.07156 0.00002 0.00006 0.00005 0.00010 2.07167 A8 2.03292 0.00004 0.00011 0.00009 0.00019 2.03311 A9 2.17870 -0.00005 -0.00016 -0.00013 -0.00029 2.17841 A10 2.09019 -0.00002 -0.00004 -0.00006 -0.00010 2.09009 A11 2.16197 0.00006 0.00011 0.00019 0.00030 2.16227 A12 2.03102 -0.00003 -0.00007 -0.00013 -0.00020 2.03082 A13 2.11133 0.00000 -0.00001 0.00001 0.00000 2.11133 A14 2.08557 0.00000 -0.00007 0.00003 -0.00004 2.08554 A15 2.08628 0.00000 0.00008 -0.00004 0.00003 2.08632 A16 2.08637 0.00001 0.00002 0.00003 0.00005 2.08642 A17 2.09653 -0.00002 -0.00011 -0.00008 -0.00018 2.09635 A18 2.10028 0.00001 0.00008 0.00005 0.00013 2.10042 A19 1.92794 -0.00003 0.00001 -0.00009 -0.00008 1.92785 A20 2.07369 0.00002 -0.00008 0.00001 -0.00007 2.07362 A21 1.92810 -0.00002 0.00002 -0.00008 -0.00006 1.92804 A22 1.84675 0.00001 -0.00013 0.00001 -0.00012 1.84662 A23 1.82281 0.00003 0.00039 0.00027 0.00066 1.82347 A24 1.84628 0.00000 -0.00015 -0.00007 -0.00022 1.84606 A25 1.94269 0.00001 -0.00014 0.00012 -0.00002 1.94267 A26 2.01086 0.00001 0.00032 0.00002 0.00035 2.01121 A27 1.94273 0.00001 -0.00014 0.00012 -0.00002 1.94271 A28 1.82768 -0.00001 0.00004 -0.00011 -0.00008 1.82760 A29 1.90356 -0.00002 -0.00014 -0.00020 -0.00034 1.90321 A30 1.82845 0.00000 0.00007 0.00001 0.00008 1.82852 A31 2.38488 -0.00005 -0.00052 -0.00010 -0.00062 2.38426 A32 1.75626 0.00002 0.00032 0.00001 0.00033 1.75659 A33 1.71755 -0.00001 -0.00003 0.00000 -0.00003 1.71752 A34 2.80934 -0.00001 -0.00030 -0.00002 -0.00033 2.80901 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14130 0.00000 0.00001 0.00004 0.00005 -3.14125 D11 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D12 0.00025 0.00000 0.00001 0.00003 0.00004 0.00029 D13 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D14 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D15 3.14125 0.00000 -0.00001 -0.00004 -0.00005 3.14120 D16 -0.00030 0.00000 -0.00001 -0.00002 -0.00003 -0.00033 D17 1.00580 0.00001 0.00033 0.00043 0.00076 1.00656 D18 -3.13953 0.00001 0.00009 0.00036 0.00046 -3.13907 D19 -1.00218 0.00000 -0.00016 0.00020 0.00004 -1.00214 D20 -2.13549 0.00001 0.00034 0.00047 0.00081 -2.13468 D21 0.00237 0.00001 0.00011 0.00040 0.00051 0.00288 D22 2.13972 0.00000 -0.00015 0.00024 0.00009 2.13981 D23 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D26 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D27 -2.07909 -0.00001 -0.00026 -0.00031 -0.00057 -2.07966 D28 -0.00183 -0.00001 -0.00009 -0.00034 -0.00044 -0.00227 D29 2.07647 0.00000 0.00012 -0.00023 -0.00011 2.07636 D30 1.06255 -0.00001 -0.00026 -0.00029 -0.00055 1.06200 D31 3.13981 -0.00001 -0.00009 -0.00033 -0.00042 3.13939 D32 -1.06508 0.00000 0.00012 -0.00021 -0.00009 -1.06517 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00205 -0.00001 -0.00009 -0.00036 -0.00045 -0.00250 D38 -3.13822 0.00003 0.00013 0.00047 0.00060 -3.13763 D39 2.17580 -0.00003 -0.00025 -0.00047 -0.00072 2.17508 D40 -0.96038 0.00001 -0.00003 0.00035 0.00032 -0.96005 D41 -2.17971 0.00000 0.00007 -0.00020 -0.00012 -2.17983 D42 0.96730 0.00004 0.00029 0.00063 0.00092 0.96822 D43 0.00191 0.00001 0.00010 0.00035 0.00045 0.00235 D44 2.14191 0.00002 0.00015 0.00043 0.00058 2.14249 D45 -2.13870 -0.00001 0.00003 0.00017 0.00020 -2.13850 D46 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D47 3.12512 -0.00011 -0.00066 -0.00251 -0.00317 3.12196 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.313507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4142 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4817 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4093 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4986 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.108 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8758 -DE/DX = 0.0 ! ! R15 R(10,18) 1.108 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1093 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4289 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1093 -DE/DX = 0.0 ! ! R19 R(15,16) 1.5748 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4343 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8447 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1938 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5121 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.2941 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6919 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.4776 -DE/DX = 0.0 ! ! A9 A(4,3,10) 124.8305 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 119.7591 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.8719 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 116.369 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9702 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.4946 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5352 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5403 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1222 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3374 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.4626 -DE/DX = 0.0 ! ! A20 A(3,10,16) 118.8137 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.4718 -DE/DX = 0.0 ! ! A22 A(7,10,16) 105.8107 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.4391 -DE/DX = 0.0 ! ! A24 A(16,10,18) 105.784 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.3077 -DE/DX = 0.0 ! ! A26 A(4,11,15) 115.214 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.3102 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.7184 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.0658 -DE/DX = 0.0 ! ! A30 A(15,11,19) 104.7624 -DE/DX = 0.0 ! ! A31 A(11,15,16) 136.6436 -DE/DX = -0.0001 ! ! A32 A(10,16,15) 100.6262 -DE/DX = 0.0 ! ! A33 A(10,16,17) 98.4081 -DE/DX = 0.0 ! ! A34 A(15,16,17) 160.9632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9965 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9994 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9978 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9832 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9983 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0145 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9993 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9805 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.017 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.6283 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.8815 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -57.4204 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.3544 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.1358 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 122.5969 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9982 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.999 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0006 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -119.1228 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.1048 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 118.9728 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 60.8797 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 179.8977 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -61.0247 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.999 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0006 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -0.1173 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -179.8069 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 124.6641 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -55.0255 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -124.888 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) 55.4224 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 0.1094 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 122.7224 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -122.5386 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -0.002 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 179.0564 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353597 0.668136 0.420291 2 6 0 -2.963546 0.712450 0.420217 3 6 0 -2.269988 1.944936 0.420180 4 6 0 -3.011259 3.133974 0.420233 5 6 0 -4.419523 3.080337 0.420281 6 6 0 -5.089520 1.861062 0.420306 7 1 0 -0.431575 1.295734 -0.457225 8 1 0 -4.870586 -0.290087 0.420309 9 1 0 -2.396956 -0.218033 0.420149 10 6 0 -0.790132 1.870223 0.419712 11 6 0 -2.397233 4.501021 0.420187 12 1 0 -4.991752 4.007731 0.420293 13 1 0 -6.177051 1.831664 0.420327 14 1 0 -2.690821 5.074805 1.323017 15 8 0 -0.968537 4.526612 0.422447 16 16 0 0.195678 3.466137 0.423036 17 8 0 1.513029 2.898923 0.416731 18 1 0 -0.431030 1.292340 1.294178 19 1 0 -2.688761 5.073854 -0.483875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390757 0.000000 3 C 2.443695 1.414229 0.000000 4 C 2.807531 2.421993 1.401176 0.000000 5 C 2.413102 2.779704 2.430974 1.409284 0.000000 6 C 1.401662 2.416418 2.820779 2.437103 1.391233 7 H 4.067699 2.742445 2.138005 3.286918 4.456294 8 H 1.088792 2.154503 3.429057 3.896317 3.400472 9 H 2.147961 1.089414 2.166692 3.407832 3.869111 10 C 3.760757 2.462553 1.481741 2.555479 3.825814 11 C 4.303297 3.830663 2.559250 1.498615 2.471436 12 H 3.400021 3.869431 3.415132 2.164672 1.089728 13 H 2.163050 3.402830 3.908705 3.423193 2.155943 14 H 4.795672 4.463134 3.284554 2.164377 2.789488 15 O 5.132882 4.304405 2.891165 2.472279 3.741793 16 S 5.340854 4.190882 2.897165 3.224094 4.631298 17 O 6.276442 4.982008 3.901451 4.530392 5.935326 18 H 4.066920 2.741116 2.138111 3.288309 4.457432 19 H 4.795784 4.462592 3.283720 2.164382 2.790545 6 7 8 9 10 6 C 0.000000 7 H 4.773480 0.000000 8 H 2.162261 4.794759 0.000000 9 H 3.401843 2.631349 2.474679 0.000000 10 C 4.299398 1.107980 4.617038 2.634900 0.000000 11 C 3.770649 3.861027 5.391863 4.719054 3.082835 12 H 2.148894 5.377750 4.299526 4.958835 4.714081 13 H 1.087928 5.836764 2.491722 4.300043 5.387057 14 H 4.110570 4.749193 5.860744 5.377328 3.833788 15 O 4.907918 3.391273 6.198918 4.955002 2.662375 16 S 5.523548 2.424655 6.306841 4.504982 1.875839 17 O 6.683624 2.667490 7.135849 5.000342 2.522456 18 H 4.773743 1.751406 4.793472 2.628691 1.107968 19 H 4.111352 4.401113 5.860867 5.376474 3.832038 11 12 13 14 15 11 C 0.000000 12 H 2.640997 0.000000 13 H 4.627363 2.477943 0.000000 14 H 1.109291 2.692182 4.846299 0.000000 15 O 1.428927 4.056538 5.864415 2.019358 0.000000 16 S 2.791806 5.215627 6.578995 3.424859 1.574803 17 O 4.225740 6.598610 7.763787 4.819562 2.967756 18 H 3.863347 5.379332 5.837058 4.406192 3.392543 19 H 1.109258 2.694050 4.847426 1.806894 2.019917 16 17 18 19 16 S 0.000000 17 O 1.434289 0.000000 18 H 2.424262 2.670279 0.000000 19 H 3.424504 4.816270 4.749597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976880 -1.131453 0.000468 2 6 0 -1.650715 -1.550372 0.000517 3 6 0 -0.587857 -0.617432 -0.000030 4 6 0 -0.893124 0.750086 -0.000616 5 6 0 -2.239561 1.166247 -0.000690 6 6 0 -3.275812 0.237962 -0.000158 7 1 0 0.931410 -1.839696 -0.876937 8 1 0 -3.782245 -1.864155 0.000885 9 1 0 -1.424559 -2.616052 0.000948 10 6 0 0.783584 -1.178416 -0.000308 11 6 0 0.139298 1.836342 -0.001245 12 1 0 -2.472063 2.230883 -0.001175 13 1 0 -4.311612 0.570685 -0.000236 14 1 0 0.052537 2.475435 0.901284 15 8 0 1.495717 1.386951 0.001152 16 16 0 2.242631 0.000544 0.002363 17 8 0 3.297516 -0.971242 -0.003536 18 1 0 0.930901 -1.842237 0.874467 19 1 0 0.054060 2.472986 -0.905607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657407 0.6601527 0.5195150 ********************************************************************** 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 -- -1.13045 -1.10985 -1.08291 -0.99779 -0.98585 Alpha occ. eigenvalues -- -0.92074 -0.86031 -0.81004 -0.78321 -0.69066 Alpha occ. eigenvalues -- -0.64809 -0.61562 -0.60244 -0.57947 -0.56351 Alpha occ. eigenvalues -- -0.54249 -0.53289 -0.52131 -0.50942 -0.50404 Alpha occ. eigenvalues -- -0.47133 -0.46186 -0.44864 -0.43573 -0.40382 Alpha occ. eigenvalues -- -0.39083 -0.35755 -0.34546 -0.30456 Alpha virt. eigenvalues -- -0.02542 0.00426 0.00805 0.03534 0.07389 Alpha virt. eigenvalues -- 0.09014 0.12964 0.13680 0.16429 0.16646 Alpha virt. eigenvalues -- 0.17370 0.17814 0.18022 0.18655 0.19133 Alpha virt. eigenvalues -- 0.19476 0.20230 0.20721 0.21012 0.21968 Alpha virt. eigenvalues -- 0.22318 0.22359 0.22938 0.29063 0.29689 Alpha virt. eigenvalues -- 0.30260 0.31149 0.32452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118029 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892555 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099261 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164397 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808254 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846527 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859681 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538390 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.792842 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808346 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.859823 Mulliken charges: 1 1 C -0.118029 2 C -0.210663 3 C 0.107445 4 C -0.099261 5 C -0.145063 6 C -0.164397 7 H 0.191746 8 H 0.144761 9 H 0.153473 10 C -0.621160 11 C -0.044115 12 H 0.145734 13 H 0.148536 14 H 0.140319 15 O -0.538390 16 S 1.207158 17 O -0.629925 18 H 0.191654 19 H 0.140177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026732 2 C -0.057190 3 C 0.107445 4 C -0.099261 5 C 0.000671 6 C -0.015861 10 C -0.237760 11 C 0.236381 15 O -0.538390 16 S 1.207158 17 O -0.629925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2150 Y= 0.6205 Z= 0.0073 Tot= 3.2744 N-N= 3.377086808076D+02 E-N=-6.038926734329D+02 KE=-3.439268346002D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|11-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.3535968435,0.6681356308,0.4202909692|C,-2.9635 460171,0.7124503485,0.4202170072|C,-2.2699878575,1.944935635,0.4201801 346|C,-3.0112591522,3.1339737396,0.4202328899|C,-4.4195225065,3.080336 9802,0.4202806127|C,-5.089519983,1.861062044,0.4203055786|H,-0.4315745 876,1.2957335226,-0.4572249929|H,-4.8705858517,-0.2900865839,0.4203091 598|H,-2.3969564749,-0.2180328541,0.4201485938|C,-0.7901317691,1.87022 2552,0.419712257|C,-2.3972329342,4.501020786,0.4201865004|H,-4.9917524 003,4.0077313259,0.4202925173|H,-6.1770511164,1.8316642403,0.420326668 |H,-2.6908211513,5.0748049832,1.3230173351|O,-0.9685370567,4.526612462 ,0.4224466777|S,0.1956777651,3.4661366203,0.4230355402|O,1.5130293515, 2.8989232386,0.4167310007|H,-0.4310300912,1.2923395797,1.2941775643|H, -2.6887610635,5.0738535993,-0.4838752336||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0448733|RMSD=9.250e-009|RMSF=5.842e-005|Dipole=-1.2743063 ,-0.1889033,0.0029072|PG=C01 [X(C8H8O2S1)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:10:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3535968435,0.6681356308,0.4202909692 C,0,-2.9635460171,0.7124503485,0.4202170072 C,0,-2.2699878575,1.944935635,0.4201801346 C,0,-3.0112591522,3.1339737396,0.4202328899 C,0,-4.4195225065,3.0803369802,0.4202806127 C,0,-5.089519983,1.861062044,0.4203055786 H,0,-0.4315745876,1.2957335226,-0.4572249929 H,0,-4.8705858517,-0.2900865839,0.4203091598 H,0,-2.3969564749,-0.2180328541,0.4201485938 C,0,-0.7901317691,1.870222552,0.419712257 C,0,-2.3972329342,4.501020786,0.4201865004 H,0,-4.9917524003,4.0077313259,0.4202925173 H,0,-6.1770511164,1.8316642403,0.420326668 H,0,-2.6908211513,5.0748049832,1.3230173351 O,0,-0.9685370567,4.526612462,0.4224466777 S,0,0.1956777651,3.4661366203,0.4230355402 O,0,1.5130293515,2.8989232386,0.4167310007 H,0,-0.4310300912,1.2923395797,1.2941775643 H,0,-2.6887610635,5.0738535993,-0.4838752336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4017 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4142 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4012 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4817 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4093 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4986 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3912 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.108 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8758 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.108 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1093 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4289 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1093 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5748 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4343 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8447 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1741 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9812 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1938 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5121 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.2941 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6919 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.4776 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.8305 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7591 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.8719 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.369 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9702 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.4946 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5352 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5403 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1222 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.3374 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.4626 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 118.8137 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.4718 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 105.8107 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.4391 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 105.784 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.3077 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 115.214 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.3102 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 104.7184 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.0658 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 104.7624 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 136.6436 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 100.6262 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 98.4081 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 160.9632 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9965 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9994 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9978 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9832 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9983 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0145 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9993 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9805 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.017 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.6283 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.8815 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -57.4204 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.3544 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 0.1358 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 122.5969 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9982 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0006 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -119.1228 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.1048 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 118.9728 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 60.8797 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 179.8977 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -61.0247 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.999 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0006 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -0.1173 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -179.8069 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 124.6641 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -55.0255 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -124.888 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) 55.4224 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 0.1094 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 122.7224 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -122.5386 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -0.002 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 179.0564 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 -4.353597 0.668136 0.420291 2 6 0 -2.963546 0.712450 0.420217 3 6 0 -2.269988 1.944936 0.420180 4 6 0 -3.011259 3.133974 0.420233 5 6 0 -4.419523 3.080337 0.420281 6 6 0 -5.089520 1.861062 0.420306 7 1 0 -0.431575 1.295734 -0.457225 8 1 0 -4.870586 -0.290087 0.420309 9 1 0 -2.396956 -0.218033 0.420149 10 6 0 -0.790132 1.870223 0.419712 11 6 0 -2.397233 4.501021 0.420187 12 1 0 -4.991752 4.007731 0.420293 13 1 0 -6.177051 1.831664 0.420327 14 1 0 -2.690821 5.074805 1.323017 15 8 0 -0.968537 4.526612 0.422447 16 16 0 0.195678 3.466137 0.423036 17 8 0 1.513029 2.898923 0.416731 18 1 0 -0.431030 1.292340 1.294178 19 1 0 -2.688761 5.073854 -0.483875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390757 0.000000 3 C 2.443695 1.414229 0.000000 4 C 2.807531 2.421993 1.401176 0.000000 5 C 2.413102 2.779704 2.430974 1.409284 0.000000 6 C 1.401662 2.416418 2.820779 2.437103 1.391233 7 H 4.067699 2.742445 2.138005 3.286918 4.456294 8 H 1.088792 2.154503 3.429057 3.896317 3.400472 9 H 2.147961 1.089414 2.166692 3.407832 3.869111 10 C 3.760757 2.462553 1.481741 2.555479 3.825814 11 C 4.303297 3.830663 2.559250 1.498615 2.471436 12 H 3.400021 3.869431 3.415132 2.164672 1.089728 13 H 2.163050 3.402830 3.908705 3.423193 2.155943 14 H 4.795672 4.463134 3.284554 2.164377 2.789488 15 O 5.132882 4.304405 2.891165 2.472279 3.741793 16 S 5.340854 4.190882 2.897165 3.224094 4.631298 17 O 6.276442 4.982008 3.901451 4.530392 5.935326 18 H 4.066920 2.741116 2.138111 3.288309 4.457432 19 H 4.795784 4.462592 3.283720 2.164382 2.790545 6 7 8 9 10 6 C 0.000000 7 H 4.773480 0.000000 8 H 2.162261 4.794759 0.000000 9 H 3.401843 2.631349 2.474679 0.000000 10 C 4.299398 1.107980 4.617038 2.634900 0.000000 11 C 3.770649 3.861027 5.391863 4.719054 3.082835 12 H 2.148894 5.377750 4.299526 4.958835 4.714081 13 H 1.087928 5.836764 2.491722 4.300043 5.387057 14 H 4.110570 4.749193 5.860744 5.377328 3.833788 15 O 4.907918 3.391273 6.198918 4.955002 2.662375 16 S 5.523548 2.424655 6.306841 4.504982 1.875839 17 O 6.683624 2.667490 7.135849 5.000342 2.522456 18 H 4.773743 1.751406 4.793472 2.628691 1.107968 19 H 4.111352 4.401113 5.860867 5.376474 3.832038 11 12 13 14 15 11 C 0.000000 12 H 2.640997 0.000000 13 H 4.627363 2.477943 0.000000 14 H 1.109291 2.692182 4.846299 0.000000 15 O 1.428927 4.056538 5.864415 2.019358 0.000000 16 S 2.791806 5.215627 6.578995 3.424859 1.574803 17 O 4.225740 6.598610 7.763787 4.819562 2.967756 18 H 3.863347 5.379332 5.837058 4.406192 3.392543 19 H 1.109258 2.694050 4.847426 1.806894 2.019917 16 17 18 19 16 S 0.000000 17 O 1.434289 0.000000 18 H 2.424262 2.670279 0.000000 19 H 3.424504 4.816270 4.749597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976880 -1.131453 0.000468 2 6 0 -1.650715 -1.550372 0.000517 3 6 0 -0.587857 -0.617432 -0.000030 4 6 0 -0.893124 0.750086 -0.000616 5 6 0 -2.239561 1.166247 -0.000690 6 6 0 -3.275812 0.237962 -0.000158 7 1 0 0.931410 -1.839696 -0.876937 8 1 0 -3.782245 -1.864155 0.000885 9 1 0 -1.424559 -2.616052 0.000948 10 6 0 0.783584 -1.178416 -0.000308 11 6 0 0.139298 1.836342 -0.001245 12 1 0 -2.472063 2.230883 -0.001175 13 1 0 -4.311612 0.570685 -0.000236 14 1 0 0.052537 2.475435 0.901284 15 8 0 1.495717 1.386951 0.001152 16 16 0 2.242631 0.000544 0.002363 17 8 0 3.297516 -0.971242 -0.003536 18 1 0 0.930901 -1.842237 0.874467 19 1 0 0.054060 2.472986 -0.905607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657407 0.6601527 0.5195150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7086808076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\initial_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448732845570E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.92D-01 Max=3.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.04D-02 Max=9.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.14D-02 Max=2.30D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.23D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.67D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.42D-04 Max=6.76D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.69D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 50 RMS=4.46D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 50 RMS=1.23D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=3.19D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.89D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.72D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=3.58D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.05D-09 Max=5.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.17 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 -- -1.13045 -1.10985 -1.08291 -0.99779 -0.98585 Alpha occ. eigenvalues -- -0.92074 -0.86031 -0.81004 -0.78321 -0.69066 Alpha occ. eigenvalues -- -0.64809 -0.61562 -0.60244 -0.57947 -0.56351 Alpha occ. eigenvalues -- -0.54249 -0.53289 -0.52131 -0.50942 -0.50404 Alpha occ. eigenvalues -- -0.47133 -0.46186 -0.44864 -0.43573 -0.40382 Alpha occ. eigenvalues -- -0.39083 -0.35755 -0.34546 -0.30456 Alpha virt. eigenvalues -- -0.02542 0.00426 0.00805 0.03534 0.07389 Alpha virt. eigenvalues -- 0.09014 0.12964 0.13680 0.16429 0.16646 Alpha virt. eigenvalues -- 0.17370 0.17814 0.18022 0.18655 0.19133 Alpha virt. eigenvalues -- 0.19476 0.20230 0.20721 0.21012 0.21968 Alpha virt. eigenvalues -- 0.22318 0.22359 0.22938 0.29063 0.29689 Alpha virt. eigenvalues -- 0.30260 0.31149 0.32452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118029 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892555 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099261 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164397 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808254 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846527 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859681 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538390 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.792842 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808346 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.859823 Mulliken charges: 1 1 C -0.118029 2 C -0.210663 3 C 0.107445 4 C -0.099261 5 C -0.145063 6 C -0.164397 7 H 0.191746 8 H 0.144761 9 H 0.153473 10 C -0.621160 11 C -0.044115 12 H 0.145734 13 H 0.148536 14 H 0.140319 15 O -0.538390 16 S 1.207158 17 O -0.629925 18 H 0.191654 19 H 0.140177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026732 2 C -0.057190 3 C 0.107445 4 C -0.099261 5 C 0.000671 6 C -0.015861 10 C -0.237760 11 C 0.236381 15 O -0.538390 16 S 1.207158 17 O -0.629925 APT charges: 1 1 C -0.129693 2 C -0.256172 3 C 0.214756 4 C -0.120499 5 C -0.111640 6 C -0.263524 7 H 0.197393 8 H 0.180713 9 H 0.178841 10 C -0.803025 11 C 0.092874 12 H 0.170613 13 H 0.191570 14 H 0.108207 15 O -0.753329 16 S 1.485613 17 O -0.688434 18 H 0.197366 19 H 0.108353 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051020 2 C -0.077331 3 C 0.214756 4 C -0.120499 5 C 0.058972 6 C -0.071954 10 C -0.408265 11 C 0.309434 15 O -0.753329 16 S 1.485613 17 O -0.688434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2150 Y= 0.6205 Z= 0.0073 Tot= 3.2744 N-N= 3.377086808076D+02 E-N=-6.038926734103D+02 KE=-3.439268346194D+01 Exact polarizability: 149.993 -11.818 112.020 -0.005 0.004 29.500 Approx polarizability: 117.797 -21.628 112.214 -0.034 0.002 21.748 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 --- -204.9931 -72.8514 -0.6261 -0.0344 -0.0079 0.3206 Low frequencies --- 1.7888 2.1672 111.7868 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.8212186 15.6618082 69.4360760 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 -- -204.9931 -72.8513 111.7867 Red. masses -- 10.7416 2.9646 3.3240 Frc consts -- 0.2659 0.0093 0.0245 IR Inten -- 7.4089 8.3093 0.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.13 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.21 3 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.04 4 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.21 6 6 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.15 7 1 0.06 0.14 -0.10 -0.02 0.27 -0.49 -0.07 0.17 -0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.26 9 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.38 10 6 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 -0.13 11 6 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 0.14 12 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.38 13 1 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.30 14 1 -0.05 0.21 -0.40 -0.06 0.13 -0.24 -0.06 -0.12 0.23 15 8 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.15 16 16 0.00 0.00 0.39 0.00 0.00 0.04 0.00 0.00 -0.03 17 8 0.00 0.00 -0.53 0.00 0.00 0.17 0.00 0.00 -0.07 18 1 -0.06 -0.14 -0.10 0.02 -0.27 -0.49 0.07 -0.17 -0.27 19 1 0.05 -0.21 -0.40 0.06 -0.13 -0.24 0.06 0.12 0.22 4 5 6 A A A Frequencies -- 207.1090 216.7174 238.8253 Red. masses -- 3.4956 2.7787 8.6397 Frc consts -- 0.0883 0.0769 0.2903 IR Inten -- 9.1413 14.2304 1.1121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.16 -0.14 0.15 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.13 -0.18 -0.01 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.17 -0.03 -0.16 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.16 0.03 -0.14 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.14 0.08 0.03 0.00 6 6 0.00 0.00 0.07 0.00 0.00 -0.14 -0.03 0.17 0.00 7 1 0.04 -0.25 0.30 -0.10 0.12 -0.14 -0.01 -0.17 0.00 8 1 0.00 0.00 0.11 0.00 0.00 -0.37 -0.22 0.23 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 0.24 -0.33 -0.04 0.00 10 6 0.00 0.00 0.09 0.00 0.00 -0.03 -0.01 -0.20 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.11 -0.02 -0.12 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.22 0.06 0.00 13 1 0.00 0.00 0.18 0.00 0.00 -0.34 0.00 0.29 0.00 14 1 -0.23 0.27 -0.33 -0.02 0.30 -0.32 -0.03 -0.12 0.00 15 8 0.00 0.00 0.33 0.00 0.00 0.06 -0.04 -0.12 0.00 16 16 0.00 0.00 -0.10 0.00 0.00 -0.05 -0.03 -0.05 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.37 0.44 0.00 18 1 -0.04 0.25 0.30 0.10 -0.12 -0.14 -0.01 -0.17 0.01 19 1 0.23 -0.27 -0.33 0.02 -0.30 -0.32 -0.03 -0.12 0.00 7 8 9 A A A Frequencies -- 316.9220 334.5859 407.2491 Red. masses -- 8.2849 8.4303 2.4281 Frc consts -- 0.4903 0.5560 0.2373 IR Inten -- 1.9763 8.3048 13.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.23 -0.04 0.00 0.00 0.00 0.05 2 6 -0.04 -0.14 0.00 0.24 0.08 0.00 0.00 0.00 -0.16 3 6 0.04 -0.23 0.00 0.12 0.18 0.00 0.00 0.00 0.19 4 6 0.23 -0.19 0.00 0.07 0.18 0.00 0.00 0.00 0.19 5 6 0.29 -0.04 0.00 0.04 0.05 0.00 0.00 0.00 -0.16 6 6 0.20 0.09 0.00 0.14 -0.07 0.00 0.00 0.00 0.05 7 1 0.14 -0.15 0.01 -0.16 -0.22 0.01 -0.10 0.18 -0.15 8 1 -0.10 0.17 0.00 0.29 -0.11 0.00 0.00 0.00 0.09 9 1 -0.16 -0.16 0.00 0.35 0.09 0.00 0.00 0.00 -0.55 10 6 0.02 -0.16 0.00 -0.04 -0.16 0.00 0.00 0.00 0.01 11 6 0.03 0.00 0.00 0.01 0.22 0.00 0.00 0.00 0.00 12 1 0.41 -0.01 0.00 -0.08 0.03 0.00 0.00 0.00 -0.56 13 1 0.24 0.23 0.00 0.11 -0.17 0.00 0.00 0.00 0.09 14 1 -0.12 -0.01 0.00 0.08 0.23 -0.01 0.06 0.18 -0.13 15 8 0.06 0.23 0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 16 16 -0.19 0.12 0.00 -0.27 -0.18 0.00 0.00 0.00 -0.01 17 8 -0.29 0.01 0.00 0.02 0.15 0.00 0.00 0.00 0.00 18 1 0.14 -0.15 -0.01 -0.16 -0.21 -0.01 0.10 -0.18 -0.15 19 1 -0.12 -0.01 0.00 0.08 0.23 0.01 -0.06 -0.18 -0.13 10 11 12 A A A Frequencies -- 444.8545 447.3741 559.3893 Red. masses -- 8.4090 2.4202 7.1786 Frc consts -- 0.9805 0.2854 1.3235 IR Inten -- 5.6482 0.4051 28.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.22 -0.01 0.00 0.00 0.19 -0.10 0.07 0.00 2 6 0.14 0.04 0.01 0.00 0.00 -0.09 -0.01 0.25 0.00 3 6 0.20 -0.08 0.01 0.00 0.00 -0.13 0.21 0.00 0.00 4 6 -0.08 -0.13 -0.01 0.00 0.00 0.14 0.05 -0.03 0.00 5 6 0.01 0.12 -0.01 0.00 0.00 0.09 -0.05 -0.21 0.00 6 6 0.01 0.18 0.01 0.00 0.00 -0.19 -0.25 0.00 0.00 7 1 0.26 -0.05 0.00 0.09 -0.15 0.12 0.13 -0.26 0.02 8 1 0.17 0.21 -0.04 0.00 0.00 0.57 0.05 -0.10 0.00 9 1 -0.02 0.01 0.01 0.00 0.00 -0.19 -0.10 0.22 0.00 10 6 0.22 -0.05 0.00 0.00 0.00 -0.02 0.16 -0.23 0.00 11 6 -0.28 -0.07 0.00 -0.01 0.00 0.01 -0.12 0.17 0.00 12 1 0.17 0.15 -0.01 0.00 0.00 0.19 0.00 -0.19 0.00 13 1 -0.01 0.11 0.04 0.00 0.00 -0.56 -0.21 0.09 0.00 14 1 -0.26 -0.07 0.01 0.05 0.14 -0.10 -0.25 0.16 -0.01 15 8 -0.38 -0.23 0.00 -0.01 0.00 -0.02 -0.02 0.32 0.00 16 16 0.07 0.08 0.00 0.00 0.00 0.01 0.02 -0.10 0.00 17 8 -0.08 -0.12 0.00 0.00 0.00 0.00 0.10 -0.11 0.00 18 1 0.27 -0.07 -0.02 -0.08 0.15 0.12 0.13 -0.26 -0.02 19 1 -0.25 -0.05 0.01 -0.06 -0.15 -0.10 -0.25 0.16 0.01 13 14 15 A A A Frequencies -- 590.9356 618.6726 629.2620 Red. masses -- 7.6503 6.7940 2.3773 Frc consts -- 1.5740 1.5321 0.5546 IR Inten -- 67.0147 6.1917 1.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 0.00 -0.17 -0.14 0.00 0.00 0.00 -0.08 2 6 0.08 -0.26 0.00 -0.15 -0.08 0.00 0.00 0.00 0.09 3 6 -0.12 -0.04 0.00 -0.13 -0.02 0.00 0.00 0.00 -0.19 4 6 -0.16 -0.07 0.00 0.17 0.07 -0.01 0.00 0.00 0.21 5 6 -0.07 0.26 0.00 0.21 -0.04 0.00 0.00 0.00 -0.09 6 6 0.14 0.09 0.00 0.23 -0.06 0.00 0.00 0.00 0.08 7 1 -0.13 0.06 -0.01 -0.10 0.10 -0.02 0.11 -0.33 0.19 8 1 0.07 0.19 0.00 -0.30 0.02 0.01 0.00 0.00 -0.25 9 1 0.05 -0.24 0.00 -0.08 -0.07 -0.01 0.00 0.00 0.36 10 6 -0.07 0.10 0.00 -0.07 0.08 0.00 0.00 0.00 -0.10 11 6 -0.17 -0.08 0.00 -0.12 0.34 0.00 0.00 0.00 0.05 12 1 -0.02 0.25 0.00 0.11 -0.06 0.01 0.00 0.00 -0.43 13 1 0.06 -0.13 0.00 0.29 0.16 -0.01 0.00 0.00 0.21 14 1 -0.36 -0.08 0.00 -0.11 0.34 -0.01 0.10 0.22 -0.11 15 8 -0.01 0.36 0.00 -0.27 -0.02 0.00 0.00 0.00 -0.02 16 16 0.00 -0.16 0.00 0.10 -0.03 0.00 0.00 0.00 0.02 17 8 0.17 -0.07 0.00 0.12 -0.10 0.00 0.00 0.00 0.00 18 1 -0.13 0.07 0.01 -0.09 0.08 0.01 -0.11 0.33 0.19 19 1 -0.36 -0.09 0.00 -0.11 0.36 0.02 -0.10 -0.21 -0.11 16 17 18 A A A Frequencies -- 721.0160 769.7874 821.5254 Red. masses -- 6.5668 1.3779 1.4044 Frc consts -- 2.0114 0.4811 0.5584 IR Inten -- 47.7314 3.5109 112.0360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.05 2 6 0.00 0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.03 3 6 0.05 -0.03 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 4 6 0.08 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 5 6 0.11 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.05 6 6 -0.07 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.07 7 1 0.19 0.42 0.00 -0.07 -0.38 0.18 0.15 0.32 -0.13 8 1 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 -0.46 9 1 -0.05 0.05 0.00 0.00 0.00 -0.44 0.00 0.00 -0.11 10 6 0.20 0.53 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 11 6 0.00 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 12 1 0.22 -0.14 0.00 0.00 0.00 -0.22 0.00 0.00 -0.40 13 1 -0.01 0.19 0.00 0.00 0.00 -0.38 0.00 0.00 -0.54 14 1 -0.07 -0.08 0.00 -0.02 -0.17 0.09 -0.03 0.01 -0.01 15 8 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 16 -0.14 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 0.43 0.01 0.07 0.38 0.18 -0.14 -0.32 -0.13 19 1 -0.07 -0.08 0.00 0.02 0.17 0.09 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 829.8999 878.1388 893.7518 Red. masses -- 5.6246 3.8890 1.3448 Frc consts -- 2.2824 1.7669 0.6329 IR Inten -- 5.2417 15.9594 2.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.19 0.00 -0.14 -0.08 0.00 0.00 0.00 -0.06 2 6 -0.06 0.32 0.00 -0.07 -0.09 0.00 0.00 0.00 -0.09 3 6 0.09 0.12 0.00 0.05 -0.11 0.00 0.00 0.00 0.03 4 6 -0.04 -0.02 0.00 -0.10 0.06 0.00 0.00 0.00 0.02 5 6 0.05 0.14 0.00 -0.11 0.22 0.00 0.00 0.00 0.10 6 6 0.29 -0.09 0.00 0.04 -0.04 0.00 0.00 0.00 0.04 7 1 -0.02 -0.03 0.00 0.46 -0.06 0.05 -0.07 -0.03 0.01 8 1 -0.14 -0.19 0.00 -0.24 0.03 0.00 0.00 0.00 0.41 9 1 0.18 0.35 0.00 -0.16 -0.11 0.00 0.00 0.00 0.56 10 6 0.03 -0.02 0.00 0.30 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.08 -0.29 0.00 0.05 0.13 0.00 0.00 0.00 -0.07 12 1 -0.04 0.11 0.00 -0.27 0.17 0.00 0.00 0.00 -0.56 13 1 0.30 0.04 -0.01 0.00 -0.11 0.00 0.00 0.00 -0.21 14 1 -0.21 -0.29 0.02 0.16 0.15 -0.02 -0.01 -0.21 0.10 15 8 -0.04 0.07 0.00 0.06 -0.03 0.00 0.00 0.00 0.02 16 16 -0.01 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.04 0.00 0.46 -0.06 -0.05 0.07 0.03 0.01 19 1 -0.21 -0.29 -0.02 0.16 0.15 0.02 0.01 0.21 0.10 22 23 24 A A A Frequencies -- 942.6652 967.3841 984.3034 Red. masses -- 1.6525 1.6871 1.6954 Frc consts -- 0.8652 0.9303 0.9678 IR Inten -- 1.8179 2.5748 0.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.14 2 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.04 5 6 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.10 6 6 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.15 7 1 -0.13 -0.10 0.03 0.04 -0.02 0.01 0.05 0.02 0.00 8 1 0.00 0.00 -0.11 0.00 0.00 0.45 0.00 0.00 0.58 9 1 0.00 0.00 0.46 0.00 0.00 -0.43 0.00 0.00 -0.32 10 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.04 12 1 0.00 0.00 0.21 0.00 0.00 -0.53 0.00 0.00 0.39 13 1 0.00 0.00 -0.52 0.00 0.00 0.12 0.00 0.00 -0.57 14 1 0.00 0.37 -0.18 -0.06 0.32 -0.15 0.02 -0.09 0.05 15 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 16 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.10 0.03 -0.04 0.02 0.01 -0.05 -0.02 0.00 19 1 0.00 -0.37 -0.18 0.06 -0.32 -0.15 -0.02 0.09 0.04 25 26 27 A A A Frequencies -- 1064.9782 1091.3512 1104.4000 Red. masses -- 4.1680 10.0951 1.1203 Frc consts -- 2.7852 7.0842 0.8051 IR Inten -- 5.4278 52.3296 10.5244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.19 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 2 6 0.18 0.08 0.00 0.06 0.11 0.00 0.00 0.00 -0.02 3 6 -0.13 -0.20 0.00 0.03 -0.13 0.00 0.00 0.00 0.08 4 6 -0.15 0.16 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 5 6 0.19 0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.21 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 7 1 0.15 0.02 0.01 -0.08 0.13 -0.06 0.69 0.03 0.07 8 1 0.34 -0.26 0.00 0.12 -0.07 0.00 0.00 0.00 0.01 9 1 -0.39 -0.04 0.00 -0.31 0.02 0.00 0.00 0.00 0.09 10 6 -0.04 -0.01 0.00 -0.05 0.05 0.00 0.00 0.00 -0.05 11 6 0.07 -0.06 0.00 -0.41 0.22 0.00 0.00 0.00 0.00 12 1 -0.42 -0.12 0.00 -0.15 -0.05 0.00 0.00 0.00 0.03 13 1 0.15 0.28 0.00 0.16 0.12 0.00 0.00 0.00 0.00 14 1 0.14 0.01 -0.02 -0.24 0.08 0.02 -0.12 -0.01 0.00 15 8 -0.06 0.04 0.00 0.30 -0.11 0.00 0.00 0.00 -0.01 16 16 -0.02 0.02 0.00 0.16 -0.16 0.00 0.00 0.00 -0.01 17 8 0.04 -0.04 0.00 -0.31 0.27 0.00 0.00 0.00 0.00 18 1 0.15 0.02 -0.01 -0.07 0.13 0.06 -0.69 -0.03 0.06 19 1 0.14 0.01 0.02 -0.24 0.09 -0.02 0.12 0.01 0.00 28 29 30 A A A Frequencies -- 1110.8821 1146.3186 1156.7057 Red. masses -- 14.3728 1.0660 1.3566 Frc consts -- 10.4503 0.8253 1.0694 IR Inten -- 290.7952 1.3726 12.4043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.06 0.08 0.00 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.03 0.00 4 6 0.06 0.11 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 5 6 -0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.08 0.00 6 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.09 -0.04 0.00 7 1 -0.07 -0.10 0.04 0.11 0.02 0.00 -0.05 -0.10 0.07 8 1 -0.12 0.06 0.00 0.00 0.00 0.00 -0.35 0.51 0.00 9 1 0.02 -0.10 0.00 0.00 0.00 0.00 -0.39 -0.05 0.00 10 6 0.15 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 6 0.44 -0.17 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.02 0.00 0.00 0.00 -0.03 -0.47 -0.18 0.00 13 1 -0.10 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.36 0.00 14 1 0.12 0.05 -0.08 0.69 0.06 0.02 -0.02 -0.02 0.00 15 8 -0.40 0.20 0.00 0.00 0.00 0.04 0.00 0.00 0.00 16 16 0.22 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.41 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.10 -0.04 -0.11 -0.02 0.00 -0.05 -0.10 -0.07 19 1 0.13 0.06 0.08 -0.69 -0.05 0.02 -0.03 -0.02 0.00 31 32 33 A A A Frequencies -- 1162.0267 1188.4678 1234.3816 Red. masses -- 1.3891 1.1016 1.1604 Frc consts -- 1.1051 0.9168 1.0418 IR Inten -- 7.3407 57.2166 31.9908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.00 2 6 0.05 -0.09 0.00 0.00 0.01 0.00 0.03 0.03 0.00 3 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 4 6 -0.04 0.07 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 5 6 0.01 -0.07 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.00 6 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 7 1 0.03 -0.10 0.06 0.19 0.52 -0.38 0.31 -0.14 0.17 8 1 -0.30 0.29 0.00 -0.13 0.16 0.00 -0.24 0.27 0.00 9 1 0.38 0.00 0.00 0.17 0.04 0.00 0.47 0.12 0.00 10 6 0.04 -0.02 0.00 -0.01 -0.08 0.00 -0.04 0.01 0.00 11 6 -0.05 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 12 1 -0.21 -0.10 0.00 -0.11 -0.04 0.00 0.33 0.05 0.00 13 1 0.21 0.71 0.00 -0.02 -0.06 0.00 -0.15 -0.44 0.00 14 1 -0.02 -0.06 0.02 0.00 0.01 -0.01 0.05 -0.03 0.03 15 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.03 -0.10 -0.06 0.19 0.51 0.39 0.31 -0.14 -0.17 19 1 -0.02 -0.06 -0.02 0.00 0.01 0.01 0.05 -0.03 -0.03 34 35 36 A A A Frequencies -- 1249.5165 1250.6185 1280.2957 Red. masses -- 1.2725 1.0971 1.3218 Frc consts -- 1.1706 1.0110 1.2765 IR Inten -- 7.3092 21.3919 21.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.03 0.00 2 6 0.06 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 0.00 3 6 0.06 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.04 0.00 4 6 -0.09 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.00 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 7 1 -0.39 0.07 -0.13 -0.11 -0.01 -0.01 -0.36 0.00 -0.08 8 1 -0.30 0.29 0.00 -0.10 0.10 0.00 -0.06 0.03 0.00 9 1 -0.10 -0.03 0.00 0.06 0.02 0.00 0.35 0.05 0.00 10 6 0.03 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 11 6 0.00 0.04 0.00 -0.01 -0.07 0.00 0.05 0.02 0.00 12 1 0.46 0.10 0.00 0.09 0.02 0.00 -0.20 -0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.26 0.00 14 1 0.29 -0.10 0.12 0.00 0.54 -0.42 -0.47 -0.07 0.01 15 8 -0.01 0.02 0.00 0.02 -0.01 0.00 0.02 -0.03 0.00 16 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 0.07 0.13 -0.11 -0.01 0.01 -0.36 0.00 0.08 19 1 0.29 -0.10 -0.12 0.00 0.54 0.42 -0.47 -0.07 -0.01 37 38 39 A A A Frequencies -- 1294.8030 1308.3532 1356.6964 Red. masses -- 1.9591 1.6368 4.3046 Frc consts -- 1.9352 1.6509 4.6682 IR Inten -- 20.2660 33.8889 3.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.03 0.00 -0.13 -0.12 0.00 2 6 0.02 -0.07 0.00 0.05 0.04 0.00 0.18 -0.08 0.00 3 6 -0.06 0.12 0.00 0.05 -0.01 0.00 0.24 -0.03 0.00 4 6 0.03 0.18 0.00 -0.07 -0.05 0.00 0.18 0.06 0.00 5 6 0.05 -0.03 0.00 -0.06 0.00 0.00 0.09 0.17 0.00 6 6 -0.03 -0.02 0.00 0.00 -0.05 0.00 -0.18 0.03 0.00 7 1 0.07 0.04 -0.05 0.22 0.01 0.05 0.12 0.04 0.04 8 1 0.03 -0.06 0.00 -0.22 0.23 0.00 -0.37 0.15 0.00 9 1 -0.57 -0.18 0.00 -0.28 -0.04 0.00 -0.39 -0.20 0.00 10 6 0.09 -0.05 0.00 -0.10 0.02 0.00 -0.21 0.06 0.00 11 6 -0.07 -0.08 0.00 0.14 0.07 0.00 -0.10 -0.07 0.00 12 1 0.60 0.10 0.00 0.29 0.08 0.00 -0.46 0.04 0.00 13 1 -0.07 -0.17 0.00 0.11 0.30 0.00 -0.23 -0.14 0.00 14 1 -0.25 -0.03 -0.04 -0.48 -0.02 -0.01 0.10 -0.04 0.02 15 8 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.07 0.04 0.05 0.22 0.01 -0.05 0.12 0.04 -0.04 19 1 -0.25 -0.02 0.04 -0.48 -0.02 0.01 0.10 -0.04 -0.02 40 41 42 A A A Frequencies -- 1472.3660 1537.6400 1646.1920 Red. masses -- 4.6802 5.0361 10.4782 Frc consts -- 5.9778 7.0154 16.7301 IR Inten -- 21.2021 38.2358 1.7470 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.00 -0.04 0.26 0.00 0.26 0.01 0.00 2 6 0.00 0.18 0.00 -0.18 -0.11 0.00 -0.42 -0.08 0.00 3 6 -0.24 -0.13 0.00 0.25 -0.10 0.00 0.15 0.29 0.00 4 6 0.28 -0.01 0.00 0.16 0.18 0.00 -0.20 -0.15 0.00 5 6 -0.10 0.15 0.00 -0.20 0.03 0.00 0.46 0.21 0.00 6 6 -0.14 -0.17 0.00 0.06 -0.26 0.00 -0.28 -0.33 0.00 7 1 -0.09 -0.03 0.01 -0.08 0.02 -0.02 0.10 0.02 0.00 8 1 -0.29 0.44 0.00 0.23 -0.10 0.00 0.00 0.16 0.00 9 1 -0.11 0.12 0.00 0.49 0.05 0.00 0.07 0.05 0.00 10 6 0.09 0.00 0.00 -0.09 0.05 0.00 0.01 -0.02 0.00 11 6 -0.07 -0.03 0.00 -0.04 -0.06 0.00 0.01 0.03 0.00 12 1 0.09 0.16 0.00 0.45 0.16 0.00 -0.21 0.03 0.00 13 1 0.09 0.53 0.00 0.16 0.19 0.00 -0.05 0.17 0.00 14 1 0.08 -0.02 0.03 -0.08 -0.06 0.03 0.03 0.03 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.03 -0.01 -0.08 0.02 0.02 0.10 0.01 0.00 19 1 0.08 -0.02 -0.03 -0.08 -0.06 -0.03 0.03 0.04 0.04 43 44 45 A A A Frequencies -- 1654.2823 2655.0494 2656.7168 Red. masses -- 10.1204 1.0848 1.0844 Frc consts -- 16.3180 4.5054 4.5093 IR Inten -- 25.6581 45.7495 106.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.01 0.05 0.00 0.01 0.01 -0.11 0.44 0.54 8 1 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 11 6 0.00 0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 12 1 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.06 -0.04 -0.06 0.44 0.55 0.00 -0.01 -0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.01 -0.05 0.00 -0.01 0.01 0.11 -0.44 0.54 19 1 0.16 0.06 0.04 0.06 -0.44 0.55 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 2716.6873 2735.3548 2747.8423 Red. masses -- 1.0440 1.0495 1.0694 Frc consts -- 4.5399 4.6264 4.7575 IR Inten -- 56.1018 64.9345 33.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 -0.01 0.02 0.03 -0.10 0.40 0.56 -0.01 0.04 0.05 8 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.38 -0.34 0.00 9 1 0.00 0.00 0.00 0.03 -0.14 0.00 -0.09 0.44 0.00 10 6 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 11 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 0.00 0.00 0.01 0.00 -0.12 0.55 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.43 -0.14 0.00 14 1 -0.06 0.40 0.58 0.00 -0.02 -0.03 0.00 0.01 0.02 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.03 -0.10 0.40 -0.56 -0.01 0.04 -0.05 19 1 -0.06 0.40 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.3498 2757.4600 2767.3697 Red. masses -- 1.0699 1.0716 1.0792 Frc consts -- 4.7752 4.8007 4.8694 IR Inten -- 36.2795 196.4988 149.4681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 7 1 0.01 -0.03 -0.04 -0.01 0.03 0.04 -0.01 0.03 0.04 8 1 0.38 0.35 0.00 0.31 0.28 0.00 0.40 0.36 0.00 9 1 0.09 -0.45 0.00 -0.13 0.63 0.00 -0.08 0.37 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 0.66 0.00 -0.06 0.29 0.00 0.07 -0.34 0.00 13 1 0.20 -0.07 0.00 -0.53 0.17 0.00 0.63 -0.20 0.00 14 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.04 -0.01 0.03 -0.04 -0.01 0.03 -0.04 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 762.865192733.824063473.89613 X 1.00000 -0.00062 -0.00001 Y 0.00062 1.00000 -0.00006 Z 0.00001 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11354 0.03168 0.02493 Rotational constants (GHZ): 2.36574 0.66015 0.51952 2 imaginary frequencies ignored. Zero-point vibrational energy 353085.3 (Joules/Mol) 84.38942 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.84 297.98 311.81 343.62 455.98 (Kelvin) 481.39 585.94 640.05 643.67 804.84 850.22 890.13 905.37 1037.38 1107.55 1181.99 1194.04 1263.44 1285.91 1356.28 1391.85 1416.19 1532.26 1570.21 1588.98 1598.31 1649.29 1664.24 1671.90 1709.94 1776.00 1797.77 1799.36 1842.06 1862.93 1882.43 1951.98 2118.40 2212.32 2368.50 2380.14 3820.02 3822.42 3908.70 3935.56 3953.53 3960.01 3967.36 3981.62 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.142729 Thermal correction to Enthalpy= 0.143674 Thermal correction to Gibbs Free Energy= 0.100977 Sum of electronic and zero-point Energies= 0.089610 Sum of electronic and thermal Energies= 0.097856 Sum of electronic and thermal Enthalpies= 0.098800 Sum of electronic and thermal Free Energies= 0.056104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.564 33.320 89.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.361 Vibrational 87.787 27.359 18.236 Vibration 1 0.607 1.940 3.238 Vibration 2 0.641 1.830 2.069 Vibration 3 0.646 1.816 1.986 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.641 1.326 Vibration 6 0.716 1.606 1.238 Vibration 7 0.772 1.454 0.936 Vibration 8 0.804 1.372 0.811 Vibration 9 0.807 1.367 0.804 Vibration 10 0.915 1.119 0.525 Vibration 11 0.948 1.051 0.466 Vibration 12 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.357920D-46 -46.446214 -106.946360 Total V=0 0.257982D+16 15.411589 35.486495 Vib (Bot) 0.433918D-60 -60.362592 -138.990005 Vib (Bot) 1 0.183147D+01 0.262799 0.605117 Vib (Bot) 2 0.960098D+00 -0.017684 -0.040720 Vib (Bot) 3 0.913974D+00 -0.039066 -0.089953 Vib (Bot) 4 0.821461D+00 -0.085413 -0.196671 Vib (Bot) 5 0.594238D+00 -0.226040 -0.520475 Vib (Bot) 6 0.556858D+00 -0.254256 -0.585445 Vib (Bot) 7 0.435325D+00 -0.361187 -0.831663 Vib (Bot) 8 0.387096D+00 -0.412181 -0.949083 Vib (Bot) 9 0.384135D+00 -0.415516 -0.956760 Vib (Bot) 10 0.278008D+00 -0.555942 -1.280104 Vib (Bot) 11 0.255036D+00 -0.593398 -1.366349 Vib (Bot) 12 0.236709D+00 -0.625785 -1.440922 Vib (V=0) 0.312760D+02 1.495211 3.442851 Vib (V=0) 1 0.239849D+01 0.379938 0.874840 Vib (V=0) 2 0.158249D+01 0.199342 0.459001 Vib (V=0) 3 0.154180D+01 0.188028 0.432951 Vib (V=0) 4 0.146166D+01 0.164848 0.379575 Vib (V=0) 5 0.127661D+01 0.106057 0.244206 Vib (V=0) 6 0.124839D+01 0.096351 0.221856 Vib (V=0) 7 0.116295D+01 0.065562 0.150963 Vib (V=0) 8 0.113233D+01 0.053974 0.124279 Vib (V=0) 9 0.113052D+01 0.053280 0.122681 Vib (V=0) 10 0.107209D+01 0.030232 0.069611 Vib (V=0) 11 0.106129D+01 0.025833 0.059483 Vib (V=0) 12 0.105320D+01 0.022511 0.051834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.963527D+06 5.983864 13.778356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025986 0.000000193 -0.000000137 2 6 -0.000043112 -0.000019298 0.000006522 3 6 -0.000096924 -0.000026196 -0.000004031 4 6 0.000159505 0.000030275 -0.000003058 5 6 -0.000058473 -0.000025454 0.000005281 6 6 0.000026346 0.000037880 -0.000000120 7 1 -0.000018747 0.000003459 -0.000046659 8 1 -0.000008551 0.000018246 -0.000000012 9 1 0.000002436 0.000008628 0.000000083 10 6 0.000092248 0.000059619 -0.000011942 11 6 -0.000043080 -0.000151510 -0.000079841 12 1 0.000003339 -0.000008048 0.000000112 13 1 0.000008169 -0.000015460 -0.000000077 14 1 -0.000011133 0.000042774 0.000008080 15 8 0.000028957 0.000053508 -0.000001959 16 16 0.000002826 -0.000058278 0.000250434 17 8 -0.000038002 0.000015181 -0.000157337 18 1 -0.000020456 0.000002136 0.000045791 19 1 -0.000011334 0.000032344 -0.000011130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250434 RMS 0.000058420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113568 RMS 0.000023129 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 --- -0.00677 -0.00151 0.00259 0.00699 0.01149 Eigenvalues --- 0.01232 0.01752 0.01842 0.02329 0.02637 Eigenvalues --- 0.02773 0.02988 0.03265 0.03454 0.04410 Eigenvalues --- 0.05119 0.07616 0.08267 0.08911 0.09061 Eigenvalues --- 0.09955 0.10024 0.10917 0.11231 0.11269 Eigenvalues --- 0.11921 0.15053 0.15423 0.15720 0.16227 Eigenvalues --- 0.16996 0.18851 0.20534 0.24649 0.25056 Eigenvalues --- 0.25201 0.25503 0.26330 0.26514 0.27427 Eigenvalues --- 0.27959 0.28146 0.35679 0.38843 0.40569 Eigenvalues --- 0.49296 0.50104 0.52294 0.52924 0.54500 Eigenvalues --- 0.68875 Eigenvalue 1 is -6.77D-03 should be greater than 0.000000 Eigenvector: D47 D42 D40 D38 D21 1 -0.88962 0.22617 0.22588 0.22346 0.07922 D37 D39 D41 D20 D22 1 -0.07434 -0.07192 -0.07162 0.06643 0.06635 Eigenvalue 2 is -1.51D-03 should be greater than 0.000000 Eigenvector: D21 D38 D37 D20 D22 1 0.24962 -0.24538 -0.24253 0.24188 0.24184 D40 D42 D39 D41 D18 1 -0.24131 -0.24128 -0.23845 -0.23843 0.23425 Angle between quadratic step and forces= 52.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00111116 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00003 0.00000 -0.00015 -0.00015 2.62800 R2 2.64876 -0.00002 0.00000 0.00010 0.00010 2.64885 R3 2.05752 -0.00001 0.00000 -0.00004 -0.00004 2.05748 R4 2.67250 0.00001 0.00000 0.00008 0.00008 2.67258 R5 2.05869 -0.00001 0.00000 -0.00003 -0.00003 2.05867 R6 2.64784 -0.00005 0.00000 -0.00019 -0.00020 2.64764 R7 2.80008 0.00003 0.00000 0.00016 0.00016 2.80024 R8 2.66316 0.00004 0.00000 0.00025 0.00025 2.66341 R9 2.83197 -0.00006 0.00000 -0.00029 -0.00029 2.83168 R10 2.62905 -0.00004 0.00000 -0.00019 -0.00019 2.62886 R11 2.05929 -0.00001 0.00000 -0.00003 -0.00003 2.05925 R12 2.05589 -0.00001 0.00000 -0.00001 -0.00001 2.05588 R13 2.09378 0.00003 0.00000 0.00011 0.00011 2.09389 R14 3.54482 -0.00003 0.00000 -0.00020 -0.00020 3.54462 R15 2.09376 0.00003 0.00000 0.00008 0.00008 2.09383 R16 2.09626 0.00003 0.00000 0.00020 0.00020 2.09646 R17 2.70028 0.00002 0.00000 0.00006 0.00006 2.70035 R18 2.09619 0.00003 0.00000 0.00010 0.00010 2.09630 R19 2.97595 0.00001 0.00000 0.00019 0.00020 2.97614 R20 2.71041 -0.00004 0.00000 -0.00008 -0.00008 2.71034 A1 2.09168 0.00000 0.00000 -0.00001 -0.00001 2.09168 A2 2.09743 0.00002 0.00000 0.00020 0.00020 2.09763 A3 2.09407 -0.00002 0.00000 -0.00019 -0.00019 2.09387 A4 2.11523 -0.00001 0.00000 -0.00010 -0.00010 2.11513 A5 2.08588 0.00001 0.00000 0.00018 0.00018 2.08606 A6 2.08208 0.00000 0.00000 -0.00008 -0.00008 2.08199 A7 2.07156 0.00002 0.00000 0.00019 0.00019 2.07176 A8 2.03292 0.00004 0.00000 0.00019 0.00019 2.03311 A9 2.17870 -0.00005 0.00000 -0.00038 -0.00038 2.17832 A10 2.09019 -0.00002 0.00000 -0.00015 -0.00015 2.09004 A11 2.16197 0.00006 0.00000 0.00037 0.00036 2.16234 A12 2.03102 -0.00003 0.00000 -0.00022 -0.00022 2.03080 A13 2.11133 0.00000 0.00000 -0.00001 -0.00001 2.11131 A14 2.08557 0.00000 0.00000 -0.00004 -0.00004 2.08554 A15 2.08628 0.00000 0.00000 0.00005 0.00005 2.08633 A16 2.08637 0.00001 0.00000 0.00007 0.00007 2.08644 A17 2.09653 -0.00002 0.00000 -0.00023 -0.00023 2.09629 A18 2.10028 0.00001 0.00000 0.00016 0.00016 2.10045 A19 1.92794 -0.00003 0.00000 -0.00053 -0.00053 1.92741 A20 2.07369 0.00002 0.00000 0.00011 0.00012 2.07380 A21 1.92810 -0.00002 0.00000 -0.00016 -0.00016 1.92793 A22 1.84675 0.00001 0.00000 0.00033 0.00033 1.84708 A23 1.82281 0.00003 0.00000 0.00067 0.00067 1.82348 A24 1.84628 0.00000 0.00000 -0.00031 -0.00031 1.84597 A25 1.94269 0.00001 0.00000 0.00020 0.00020 1.94288 A26 2.01086 0.00001 0.00000 0.00016 0.00016 2.01102 A27 1.94273 0.00001 0.00000 0.00019 0.00019 1.94292 A28 1.82768 -0.00001 0.00000 -0.00051 -0.00051 1.82717 A29 1.90356 -0.00002 0.00000 -0.00053 -0.00053 1.90303 A30 1.82845 0.00000 0.00000 0.00043 0.00043 1.82888 A31 2.38488 -0.00005 0.00000 -0.00049 -0.00048 2.38440 A32 1.75626 0.00002 0.00000 0.00023 0.00022 1.75648 A33 1.71755 -0.00001 0.00000 0.00004 0.00002 1.71756 A34 2.80934 -0.00001 0.00000 -0.00036 -0.00038 2.80896 D1 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D2 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14148 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D7 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D10 -3.14130 0.00000 0.00000 0.00023 0.00023 -3.14107 D11 3.14156 0.00000 0.00000 -0.00011 -0.00011 3.14145 D12 0.00025 0.00000 0.00000 0.00022 0.00022 0.00047 D13 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D14 -3.14158 0.00000 0.00000 0.00029 0.00029 -3.14129 D15 3.14125 0.00000 0.00000 -0.00027 -0.00027 3.14098 D16 -0.00030 0.00000 0.00000 -0.00007 -0.00007 -0.00036 D17 1.00580 0.00001 0.00000 0.00199 0.00199 1.00779 D18 -3.13953 0.00001 0.00000 0.00207 0.00207 -3.13745 D19 -1.00218 0.00000 0.00000 0.00158 0.00158 -1.00059 D20 -2.13549 0.00001 0.00000 0.00234 0.00234 -2.13314 D21 0.00237 0.00001 0.00000 0.00242 0.00242 0.00479 D22 2.13972 0.00000 0.00000 0.00193 0.00193 2.14165 D23 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D24 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D25 3.14158 0.00000 0.00000 -0.00021 -0.00021 3.14136 D26 -0.00001 0.00000 0.00000 -0.00020 -0.00020 -0.00021 D27 -2.07909 -0.00001 0.00000 -0.00142 -0.00142 -2.08051 D28 -0.00183 -0.00001 0.00000 -0.00182 -0.00182 -0.00365 D29 2.07647 0.00000 0.00000 -0.00101 -0.00101 2.07546 D30 1.06255 -0.00001 0.00000 -0.00122 -0.00122 1.06133 D31 3.13981 -0.00001 0.00000 -0.00163 -0.00163 3.13818 D32 -1.06508 0.00000 0.00000 -0.00081 -0.00081 -1.06589 D33 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D35 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D36 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D37 -0.00205 -0.00001 0.00000 -0.00251 -0.00251 -0.00456 D38 -3.13822 0.00003 0.00000 0.00324 0.00324 -3.13498 D39 2.17580 -0.00003 0.00000 -0.00286 -0.00286 2.17294 D40 -0.96038 0.00001 0.00000 0.00289 0.00290 -0.95748 D41 -2.17971 0.00000 0.00000 -0.00210 -0.00210 -2.18181 D42 0.96730 0.00004 0.00000 0.00365 0.00365 0.97096 D43 0.00191 0.00001 0.00000 0.00120 0.00120 0.00311 D44 2.14191 0.00002 0.00000 0.00118 0.00118 2.14309 D45 -2.13870 -0.00001 0.00000 0.00055 0.00055 -2.13815 D46 -0.00004 0.00000 0.00000 0.00083 0.00083 0.00080 D47 3.12512 -0.00011 0.00000 -0.01659 -0.01659 3.10854 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006577 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-3.766054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|WM1415|11-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.3535968435,0.6681356308,0.4202909692|C,-2 .9635460171,0.7124503485,0.4202170072|C,-2.2699878575,1.944935635,0.42 01801346|C,-3.0112591522,3.1339737396,0.4202328899|C,-4.4195225065,3.0 803369802,0.4202806127|C,-5.089519983,1.861062044,0.4203055786|H,-0.43 15745876,1.2957335226,-0.4572249929|H,-4.8705858517,-0.2900865839,0.42 03091598|H,-2.3969564749,-0.2180328541,0.4201485938|C,-0.7901317691,1. 870222552,0.419712257|C,-2.3972329342,4.501020786,0.4201865004|H,-4.99 17524003,4.0077313259,0.4202925173|H,-6.1770511164,1.8316642403,0.4203 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00003788,0.00000012,0.00001875,-0.00000346,0.00004666,0.00000855,-0.00 001825,0.00000001,-0.00000244,-0.00000863,-0.00000008,-0.00009225,-0.0 0005962,0.00001194,0.00004308,0.00015151,0.00007984,-0.00000334,0.0000 0805,-0.00000011,-0.00000817,0.00001546,0.00000008,0.00001113,-0.00004 277,-0.00000808,-0.00002896,-0.00005351,0.00000196,-0.00000283,0.00005 828,-0.00025043,0.00003800,-0.00001518,0.00015734,0.00002046,-0.000002 14,-0.00004579,0.00001133,-0.00003234,0.00001113|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:10:07 2017.