Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9000. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1 .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 -5.45414 -1.48502 0.00026 C -4.08133 -1.48502 0.00026 C -3.3594 -0.2599 0.00026 C -4.07727 0.96397 0.00063 C -5.49868 0.9346 0.00079 C -6.17019 -0.26338 0.0005 H -1.61237 -0.77315 -0.86281 H -6.01487 -2.43136 0.00018 H -3.51655 -2.42934 0.00004 C -1.93767 -0.23035 0. C -3.35452 2.1887 0.00075 H -6.04592 1.88905 0.00087 H -7.26982 -0.28974 0.0006 H -3.66827 2.73824 0.86357 S -1.98166 2.18876 0.00048 O -1.16852 3.59793 0.37726 O -1.26564 0.96687 0.00002 H -1.61205 -0.77336 0.86256 H -3.66861 2.73861 -0.86171 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(10,17) 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) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.4162 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(3,10,17) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(17,10,18) 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) 119.1372 estimate D2E/DX2 ! ! A32 A(11,15,17) 120.3669 estimate D2E/DX2 ! ! A33 A(16,15,17) 118.8115 estimate D2E/DX2 ! ! A34 A(10,17,15) 120.3239 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(2,3,10,17) -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(4,3,10,17) -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(3,10,17,15) 0.0084 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 122.5063 estimate D2E/DX2 ! ! D39 D(18,10,17,15) -122.4894 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -165.0361 estimate D2E/DX2 ! ! D41 D(4,11,15,17) 0.0027 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -42.5274 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 122.5114 estimate D2E/DX2 ! ! D44 D(19,11,15,16) 72.4553 estimate D2E/DX2 ! ! D45 D(19,11,15,17) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -0.0078 estimate D2E/DX2 ! ! D47 D(16,15,17,10) 165.0791 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 -5.454135 -1.485016 0.000263 2 6 0 -4.081334 -1.485016 0.000263 3 6 0 -3.359396 -0.259895 0.000263 4 6 0 -4.077266 0.963971 0.000633 5 6 0 -5.498682 0.934598 0.000787 6 6 0 -6.170187 -0.263377 0.000497 7 1 0 -1.612369 -0.773153 -0.862813 8 1 0 -6.014866 -2.431362 0.000183 9 1 0 -3.516545 -2.429338 0.000035 10 6 0 -1.937669 -0.230352 0.000000 11 6 0 -3.354516 2.188697 0.000748 12 1 0 -6.045923 1.889054 0.000869 13 1 0 -7.269824 -0.289744 0.000599 14 1 0 -3.668265 2.738245 0.863568 15 16 0 -1.981655 2.188765 0.000475 16 8 0 -1.168523 3.597932 0.377256 17 8 0 -1.265643 0.966873 0.000016 18 1 0 -1.612046 -0.773358 0.862563 19 1 0 -3.668609 2.738609 -0.861715 --------------------------------------------------------------------- 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 S 5.055174 4.231468 2.809645 2.427284 3.733954 16 O 6.659201 5.870516 4.452514 3.942129 5.097584 17 O 4.853373 3.733614 2.426677 2.811625 4.233162 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 S 4.853535 3.107185 6.132892 4.866494 2.419517 16 O 6.329953 4.565211 7.744780 6.479467 3.922967 17 O 5.056488 1.972912 5.839788 4.074409 1.372941 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 S 1.372861 4.075304 5.840183 1.972691 0.000000 16 O 2.627978 5.181792 7.244431 2.687801 1.670000 17 O 2.419968 4.868418 6.134271 3.107422 1.416225 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 O 0.000000 17 O 2.659739 0.000000 18 H 4.420453 1.972912 0.000000 19 H 2.919574 3.107390 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 -3.174509 0.316039 -0.059807 2 6 0 -2.142205 1.220924 -0.049141 3 6 0 -0.792445 0.775810 -0.002920 4 6 0 -0.526192 -0.617423 0.031702 5 6 0 -1.614394 -1.532275 0.019531 6 6 0 -2.908359 -1.074318 -0.025108 7 1 0 0.159325 2.330306 0.856215 8 1 0 -4.219443 0.657846 -0.095454 9 1 0 -2.339454 2.303103 -0.075828 10 6 0 0.296099 1.690741 0.009368 11 6 0 0.823922 -1.061707 0.077801 12 1 0 -1.397279 -2.610502 0.046837 13 1 0 -3.752615 -1.779328 -0.034627 14 1 0 0.973826 -1.698730 -0.768739 15 16 0 1.856308 -0.156828 0.088743 16 8 0 3.406292 -0.687652 -0.234790 17 8 0 1.589955 1.233697 0.054260 18 1 0 0.207211 2.296493 -0.868165 19 1 0 0.926033 -1.665052 0.955553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6578573 0.7113998 0.5667050 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 345.4742451708 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) = 0.214076394615 A.U. after 24 cycles NFock= 23 Conv=0.84D-08 -V/T= 1.0062 ********************************************************************** 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 -- -1.27020 -1.14786 -1.11902 -1.03830 -0.98660 Alpha occ. eigenvalues -- -0.91043 -0.89887 -0.82916 -0.80204 -0.70028 Alpha occ. eigenvalues -- -0.68327 -0.67197 -0.64927 -0.59872 -0.59608 Alpha occ. eigenvalues -- -0.57901 -0.55189 -0.54726 -0.51143 -0.50575 Alpha occ. eigenvalues -- -0.48878 -0.46452 -0.44945 -0.44278 -0.38164 Alpha occ. eigenvalues -- -0.36020 -0.35242 -0.34519 -0.23974 Alpha virt. eigenvalues -- -0.01833 -0.01232 -0.00680 0.05229 0.07019 Alpha virt. eigenvalues -- 0.07621 0.11711 0.11955 0.14180 0.14510 Alpha virt. eigenvalues -- 0.14783 0.15204 0.15425 0.15831 0.17033 Alpha virt. eigenvalues -- 0.18224 0.18720 0.18903 0.19174 0.20182 Alpha virt. eigenvalues -- 0.20256 0.20590 0.21419 0.29278 0.32274 Alpha virt. eigenvalues -- 0.33075 0.34704 0.35986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.191060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126400 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841204 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845690 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843787 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.139461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.830873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.847043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.732207 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.683590 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.806083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.437490 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851293 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.714747 Mulliken charges: 1 1 C -0.139265 2 C -0.151084 3 C -0.068090 4 C 0.092433 5 C -0.191060 6 C -0.126400 7 H 0.158796 8 H 0.154310 9 H 0.156213 10 C -0.139461 11 C -0.830873 12 H 0.156934 13 H 0.152957 14 H 0.267793 15 S 1.316410 16 O -0.806083 17 O -0.437490 18 H 0.148707 19 H 0.285253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015045 2 C 0.005128 3 C -0.068090 4 C 0.092433 5 C -0.034126 6 C 0.026557 10 C 0.168042 11 C -0.277827 15 S 1.316410 16 O -0.806083 17 O -0.437490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6764 Y= -0.2420 Z= 0.3830 Tot= 7.6898 N-N= 3.454742451708D+02 E-N=-6.175272299709D+02 KE=-3.474886855112D+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 -0.018004317 0.000582408 0.000009988 2 6 0.019086653 0.003025607 -0.000142956 3 6 -0.083592511 0.014905541 -0.000299368 4 6 -0.050800935 -0.086514953 -0.000857311 5 6 0.010204457 0.015527629 -0.000205736 6 6 -0.008045680 -0.015478325 0.000024376 7 1 0.017365937 -0.013802849 -0.023378826 8 1 0.002485556 0.004114765 0.000009536 9 1 -0.002964697 0.003847806 -0.000018549 10 6 0.034387177 -0.080329826 0.006720889 11 6 -0.341638430 0.033644008 0.029125092 12 1 0.001716943 -0.004905008 -0.000001327 13 1 0.004845606 0.000196827 0.000013443 14 1 -0.036137450 0.035730381 0.037947980 15 16 0.457752612 0.227568675 -0.033603088 16 8 -0.067519532 -0.083487728 -0.006690566 17 8 0.070540996 -0.072395944 0.007272355 18 1 0.016322684 -0.016102646 0.023055925 19 1 -0.026005068 0.033873632 -0.038981857 ------------------------------------------------------------------- Cartesian Forces: Max 0.457752612 RMS 0.087745499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420381684 RMS 0.051119917 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 --- 0.01805 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02288 0.02380 Eigenvalues --- 0.04535 0.05355 0.05907 0.06347 0.08099 Eigenvalues --- 0.08326 0.12397 0.12793 0.12927 0.13349 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23257 0.23973 0.24473 0.24555 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38147 Eigenvalues --- 0.39757 0.39822 0.40356 0.41525 0.42256 Eigenvalues --- 0.42748 0.48483 0.49227 0.49801 1.07506 Eigenvalues --- 1.34395 RFO step: Lambda=-2.25502566D-01 EMin= 1.80450455D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.04077524 RMS(Int)= 0.00057365 Iteration 2 RMS(Cart)= 0.00067523 RMS(Int)= 0.00025210 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00025210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01073 0.00000 0.00955 0.00957 2.60379 R2 2.67590 -0.01171 0.00000 -0.00892 -0.00887 2.66704 R3 2.07869 -0.00481 0.00000 -0.00537 -0.00537 2.07332 R4 2.68721 -0.00343 0.00000 -0.00531 -0.00534 2.68187 R5 2.07933 -0.00482 0.00000 -0.00540 -0.00540 2.07393 R6 2.68127 0.03115 0.00000 0.01330 0.01298 2.69425 R7 2.68725 0.10774 0.00000 0.08567 0.08539 2.77265 R8 2.68666 -0.00406 0.00000 -0.00424 -0.00425 2.68241 R9 2.68735 0.09349 0.00000 0.09569 0.09569 2.78304 R10 2.59524 0.00784 0.00000 0.00855 0.00858 2.60382 R11 2.07909 -0.00511 0.00000 -0.00571 -0.00571 2.07338 R12 2.07861 -0.00485 0.00000 -0.00542 -0.00542 2.07319 R13 2.02201 0.03113 0.00000 0.03273 0.03273 2.05474 R14 2.59448 0.08620 0.00000 0.07031 0.07031 2.66479 R15 2.02201 0.03173 0.00000 0.03336 0.03336 2.05536 R16 2.02201 0.05955 0.00000 0.06261 0.06261 2.08462 R17 2.59433 0.42038 0.00000 0.16951 0.16978 2.76411 R18 2.02201 0.05646 0.00000 0.05937 0.05937 2.08137 R19 3.15584 -0.10483 0.00000 -0.10575 -0.10575 3.05009 R20 2.67628 0.14342 0.00000 0.07357 0.07383 2.75011 A1 2.10096 0.00030 0.00000 -0.00153 -0.00154 2.09942 A2 2.10570 -0.00019 0.00000 0.00070 0.00070 2.10640 A3 2.07652 -0.00011 0.00000 0.00084 0.00084 2.07736 A4 2.10330 0.01044 0.00000 0.00648 0.00639 2.10969 A5 2.10981 -0.00581 0.00000 -0.00421 -0.00416 2.10565 A6 2.07008 -0.00463 0.00000 -0.00228 -0.00223 2.06785 A7 2.07862 -0.01422 0.00000 -0.00582 -0.00568 2.07293 A8 2.12407 -0.04066 0.00000 -0.02346 -0.02308 2.10100 A9 2.08050 0.05488 0.00000 0.02928 0.02876 2.10926 A10 2.08061 -0.00012 0.00000 -0.00143 -0.00142 2.07920 A11 2.07798 0.02387 0.00000 0.02029 0.02004 2.09803 A12 2.12459 -0.02374 0.00000 -0.01886 -0.01863 2.10596 A13 2.10235 0.00561 0.00000 0.00462 0.00456 2.10691 A14 2.07073 -0.00182 0.00000 -0.00070 -0.00067 2.07006 A15 2.11010 -0.00379 0.00000 -0.00392 -0.00389 2.10621 A16 2.10053 -0.00202 0.00000 -0.00231 -0.00231 2.09823 A17 2.07699 0.00109 0.00000 0.00129 0.00129 2.07828 A18 2.10566 0.00092 0.00000 0.00102 0.00102 2.10668 A19 1.86875 0.00721 0.00000 0.02249 0.02262 1.89137 A20 2.10307 0.00451 0.00000 -0.03340 -0.03366 2.06940 A21 1.86875 0.00390 0.00000 0.01843 0.01827 1.88701 A22 1.86875 -0.00843 0.00000 -0.00306 -0.00290 1.86585 A23 1.87557 -0.00370 0.00000 -0.00737 -0.00764 1.86794 A24 1.86875 -0.00444 0.00000 0.00420 0.00450 1.87325 A25 1.86853 0.00451 0.00000 -0.00707 -0.00685 1.86168 A26 2.10398 -0.04507 0.00000 -0.02653 -0.02614 2.07783 A27 1.86853 0.01059 0.00000 0.00281 0.00269 1.87123 A28 1.86853 0.02883 0.00000 0.03719 0.03706 1.90560 A29 1.87543 -0.01356 0.00000 -0.02097 -0.02119 1.85423 A30 1.86853 0.01585 0.00000 0.01313 0.01295 1.88149 A31 2.07934 -0.00223 0.00000 -0.02663 -0.02711 2.05222 A32 2.10080 -0.05765 0.00000 -0.03242 -0.03231 2.06849 A33 2.07365 0.05328 0.00000 0.04738 0.04639 2.12004 A34 2.10005 0.01947 0.00000 0.04278 0.04313 2.14318 D1 -0.00019 -0.00021 0.00000 -0.00052 -0.00053 -0.00072 D2 -3.14154 -0.00035 0.00000 -0.00084 -0.00083 3.14082 D3 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14150 D4 0.00016 -0.00014 0.00000 -0.00031 -0.00031 -0.00015 D5 -0.00005 0.00009 0.00000 0.00023 0.00021 0.00016 D6 -3.14148 0.00017 0.00000 0.00044 0.00044 -3.14104 D7 3.14144 -0.00012 0.00000 -0.00029 -0.00030 3.14114 D8 0.00001 -0.00004 0.00000 -0.00007 -0.00007 -0.00007 D9 0.00030 0.00006 0.00000 0.00011 0.00014 0.00044 D10 -3.14138 -0.00087 0.00000 -0.00203 -0.00201 3.13980 D11 -3.14153 0.00020 0.00000 0.00042 0.00044 -3.14109 D12 -0.00002 -0.00073 0.00000 -0.00172 -0.00172 -0.00174 D13 -0.00017 0.00020 0.00000 0.00058 0.00053 0.00037 D14 3.14150 -0.00029 0.00000 -0.00097 -0.00104 3.14046 D15 3.14150 0.00111 0.00000 0.00267 0.00271 -3.13898 D16 -0.00001 0.00062 0.00000 0.00112 0.00113 0.00112 D17 1.00361 0.00064 0.00000 0.00579 0.00593 1.00954 D18 -3.14158 -0.00118 0.00000 -0.00301 -0.00305 3.13855 D19 -1.00359 -0.00046 0.00000 -0.00545 -0.00574 -1.00933 D20 -2.13806 -0.00029 0.00000 0.00365 0.00373 -2.13433 D21 -0.00007 -0.00211 0.00000 -0.00515 -0.00526 -0.00533 D22 2.13792 -0.00139 0.00000 -0.00760 -0.00794 2.12998 D23 -0.00007 -0.00032 0.00000 -0.00088 -0.00085 -0.00092 D24 -3.14138 -0.00022 0.00000 -0.00065 -0.00064 3.14117 D25 3.14145 0.00018 0.00000 0.00072 0.00073 -3.14101 D26 0.00014 0.00029 0.00000 0.00095 0.00095 0.00108 D27 -2.13815 -0.00474 0.00000 -0.01299 -0.01309 -2.15125 D28 0.00003 0.00563 0.00000 0.01225 0.01228 0.01231 D29 2.13820 0.00360 0.00000 0.01321 0.01321 2.15141 D30 1.00352 -0.00524 0.00000 -0.01459 -0.01469 0.98882 D31 -3.14149 0.00513 0.00000 0.01066 0.01068 -3.13081 D32 -1.00331 0.00309 0.00000 0.01161 0.01161 -0.99170 D33 0.00018 0.00018 0.00000 0.00048 0.00048 0.00066 D34 -3.14158 0.00010 0.00000 0.00026 0.00025 -3.14132 D35 3.14149 0.00007 0.00000 0.00025 0.00026 -3.14144 D36 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D37 0.00015 -0.00251 0.00000 -0.00386 -0.00436 -0.00421 D38 2.13814 0.00321 0.00000 -0.00034 -0.00054 2.13760 D39 -2.13784 -0.00725 0.00000 -0.00828 -0.00857 -2.14641 D40 -2.88042 0.01033 0.00000 0.02220 0.02168 -2.85874 D41 0.00005 -0.01036 0.00000 -0.02149 -0.02118 -0.02113 D42 -0.74224 0.00900 0.00000 0.02613 0.02547 -0.71678 D43 2.13823 -0.01169 0.00000 -0.01756 -0.01739 2.12083 D44 1.26458 0.01491 0.00000 0.02621 0.02585 1.29044 D45 -2.13813 -0.00579 0.00000 -0.01748 -0.01701 -2.15514 D46 -0.00014 0.00884 0.00000 0.01737 0.01767 0.01753 D47 2.88117 -0.01992 0.00000 -0.03707 -0.03835 2.84283 Item Value Threshold Converged? Maximum Force 0.420382 0.000450 NO RMS Force 0.051120 0.000300 NO Maximum Displacement 0.136893 0.001800 NO RMS Displacement 0.040695 0.001200 NO Predicted change in Energy=-1.079199D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.471961 -1.492492 0.000173 2 6 0 -4.094101 -1.488838 -0.000214 3 6 0 -3.369031 -0.268853 -0.000787 4 6 0 -4.092768 0.959534 -0.000402 5 6 0 -5.511825 0.925435 0.000994 6 6 0 -6.186989 -0.275693 0.000880 7 1 0 -1.561426 -0.830076 -0.871439 8 1 0 -6.029401 -2.437480 0.000528 9 1 0 -3.532199 -2.431558 -0.000031 10 6 0 -1.901836 -0.277713 0.001078 11 6 0 -3.372349 2.244020 0.000464 12 1 0 -6.060124 1.875795 0.001687 13 1 0 -7.283763 -0.301793 0.001705 14 1 0 -3.723333 2.803019 0.884335 15 16 0 -1.909739 2.238069 -0.014817 16 8 0 -1.152572 3.606118 0.385510 17 8 0 -1.220028 0.956643 -0.003339 18 1 0 -1.568040 -0.829059 0.877196 19 1 0 -3.715974 2.811050 -0.879033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377864 0.000000 3 C 2.433025 1.419187 0.000000 4 C 2.813291 2.448372 1.425738 0.000000 5 C 2.418255 2.799760 2.453140 1.419468 0.000000 6 C 1.411335 2.419070 2.817967 2.431368 1.377880 7 H 4.060884 2.758159 2.083372 3.220109 4.410058 8 H 1.097152 2.155298 3.432276 3.910276 3.402511 9 H 2.155115 1.097477 2.168852 3.437112 3.897220 10 C 3.771138 2.504567 1.467223 2.516141 3.805206 11 C 4.286011 3.801993 2.512875 1.472721 2.513170 12 H 3.419253 3.896922 3.441149 2.170260 1.097185 13 H 2.168039 3.403384 3.914872 3.431239 2.155424 14 H 4.721320 4.397719 3.216422 2.077903 2.739402 15 S 5.158172 4.319894 2.900756 2.529916 3.833835 16 O 6.693387 5.895757 4.480771 3.974681 5.131959 17 O 4.906853 3.773683 2.473875 2.872743 4.291913 18 H 4.055849 2.754296 2.080445 3.216130 4.404478 19 H 4.730430 4.405035 3.221411 2.083765 2.748650 6 7 8 9 10 6 C 0.000000 7 H 4.739632 0.000000 8 H 2.167524 4.827720 0.000000 9 H 3.419892 2.684780 2.497209 0.000000 10 C 4.285154 1.087322 4.658476 2.701321 0.000000 11 C 3.777717 3.672836 5.382970 4.678309 2.919168 12 H 2.155225 5.321877 4.313384 4.994366 4.682836 13 H 1.097085 5.812625 2.476810 4.313947 5.381982 14 H 4.040862 4.577769 5.793264 5.312197 3.686313 15 S 4.961261 3.204472 6.231582 4.943482 2.515844 16 O 6.368811 4.628920 7.775394 6.501138 3.974081 17 O 5.117555 2.015568 5.886439 4.101957 1.410147 18 H 4.733797 1.748648 4.822791 2.682434 1.087651 19 H 4.050697 4.230831 5.802813 5.318962 3.688651 11 12 13 14 15 11 C 0.000000 12 H 2.712881 0.000000 13 H 4.666939 2.497835 0.000000 14 H 1.103131 2.664471 4.805784 0.000000 15 S 1.462703 4.166199 5.944015 2.101611 0.000000 16 O 2.632676 5.217797 7.280836 2.739089 1.614039 17 O 2.507955 4.926601 6.192945 3.234750 1.455295 18 H 3.669878 5.316161 5.806375 4.223427 3.212432 19 H 1.101415 2.673090 4.816078 1.763401 2.082705 16 17 18 19 16 O 0.000000 17 O 2.678707 0.000000 18 H 4.481647 2.021185 0.000000 19 H 2.966855 3.230388 4.576937 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 -3.205885 0.315817 -0.058123 2 6 0 -2.164504 1.218002 -0.048281 3 6 0 -0.817120 0.774551 -0.003591 4 6 0 -0.556689 -0.626783 0.030594 5 6 0 -1.649090 -1.533096 0.018486 6 6 0 -2.946483 -1.071069 -0.024573 7 1 0 0.154786 2.402020 0.860806 8 1 0 -4.246396 0.662065 -0.092623 9 1 0 -2.359477 2.297692 -0.074951 10 6 0 0.283472 1.744798 0.004203 11 6 0 0.829555 -1.121942 0.075887 12 1 0 -1.438822 -2.609628 0.044618 13 1 0 -3.790627 -1.771735 -0.033669 14 1 0 0.954921 -1.791337 -0.791922 15 16 0 1.928150 -0.156560 0.100880 16 8 0 3.407417 -0.698479 -0.250137 17 8 0 1.607564 1.262175 0.052905 18 1 0 0.196305 2.362314 -0.886898 19 1 0 0.919516 -1.757670 0.970802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5675361 0.6927250 0.5510915 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 342.1869621228 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000387 0.000579 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) = 0.990827829993E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0029 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 -0.013765633 0.000743019 0.000034475 2 6 0.017906175 0.004981741 -0.000134772 3 6 -0.042918690 0.021521099 -0.000286469 4 6 -0.014657998 -0.046771957 -0.000706064 5 6 0.012658857 0.014094212 -0.000253846 6 6 -0.005644130 -0.012343082 0.000025012 7 1 0.010054339 -0.004554507 -0.012618669 8 1 0.002232726 0.002835737 -0.000006653 9 1 -0.002396828 0.002521272 -0.000034779 10 6 0.012072939 -0.047027810 0.008099652 11 6 -0.242594397 0.006990444 0.029421840 12 1 0.001039384 -0.003649087 -0.000004535 13 1 0.003547320 0.000575842 0.000007349 14 1 -0.021463473 0.017804725 0.015174029 15 16 0.320193579 0.181870744 -0.037156098 16 8 -0.059942661 -0.073158554 -0.003723517 17 8 0.028906351 -0.076663109 0.006851438 18 1 0.009097629 -0.006663134 0.012262486 19 1 -0.014325488 0.016892407 -0.016950880 ------------------------------------------------------------------- Cartesian Forces: Max 0.320193579 RMS 0.062558562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.273756567 RMS 0.033224031 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= -1.15D-01 DEPred=-1.08D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2838D-01 Trust test= 1.07D+00 RLast= 3.09D-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)= 0.07381612 RMS(Int)= 0.01380131 Iteration 2 RMS(Cart)= 0.01867698 RMS(Int)= 0.00156476 Iteration 3 RMS(Cart)= 0.00012818 RMS(Int)= 0.00156249 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00156249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60379 0.00744 0.01914 0.00000 0.01924 2.62303 R2 2.66704 -0.00918 -0.01773 0.00000 -0.01744 2.64959 R3 2.07332 -0.00358 -0.01075 0.00000 -0.01075 2.06257 R4 2.68187 -0.00657 -0.01067 0.00000 -0.01085 2.67102 R5 2.07393 -0.00339 -0.01079 0.00000 -0.01079 2.06314 R6 2.69425 0.00723 0.02597 0.00000 0.02423 2.71848 R7 2.77265 0.04705 0.17079 0.00000 0.16930 2.94195 R8 2.68241 -0.00766 -0.00851 0.00000 -0.00861 2.67380 R9 2.78304 0.03350 0.19138 0.00000 0.19129 2.97433 R10 2.60382 0.00611 0.01716 0.00000 0.01734 2.62116 R11 2.07338 -0.00368 -0.01143 0.00000 -0.01143 2.06195 R12 2.07319 -0.00356 -0.01084 0.00000 -0.01084 2.06235 R13 2.05474 0.01559 0.06547 0.00000 0.06547 2.12021 R14 2.66479 0.03612 0.14062 0.00000 0.14069 2.80549 R15 2.05536 0.01605 0.06671 0.00000 0.06671 2.12208 R16 2.08462 0.02801 0.12522 0.00000 0.12522 2.20983 R17 2.76411 0.27376 0.33955 0.00000 0.34095 3.10506 R18 2.08137 0.02670 0.11873 0.00000 0.11873 2.20011 R19 3.05009 -0.09105 -0.21150 0.00000 -0.21150 2.83859 R20 2.75011 0.10258 0.14766 0.00000 0.14905 2.89916 A1 2.09942 -0.00160 -0.00309 0.00000 -0.00312 2.09629 A2 2.10640 0.00030 0.00141 0.00000 0.00142 2.10783 A3 2.07736 0.00130 0.00168 0.00000 0.00170 2.07906 A4 2.10969 0.00626 0.01278 0.00000 0.01227 2.12195 A5 2.10565 -0.00392 -0.00832 0.00000 -0.00806 2.09759 A6 2.06785 -0.00233 -0.00446 0.00000 -0.00420 2.06365 A7 2.07293 -0.00681 -0.01137 0.00000 -0.01061 2.06232 A8 2.10100 -0.03013 -0.04615 0.00000 -0.04398 2.05701 A9 2.10926 0.03694 0.05752 0.00000 0.05457 2.16383 A10 2.07920 0.00153 -0.00284 0.00000 -0.00273 2.07647 A11 2.09803 0.01908 0.04009 0.00000 0.03859 2.13661 A12 2.10596 -0.02061 -0.03725 0.00000 -0.03587 2.07010 A13 2.10691 0.00335 0.00912 0.00000 0.00876 2.11567 A14 2.07006 -0.00072 -0.00134 0.00000 -0.00116 2.06890 A15 2.10621 -0.00263 -0.00778 0.00000 -0.00760 2.09861 A16 2.09823 -0.00273 -0.00461 0.00000 -0.00457 2.09366 A17 2.07828 0.00187 0.00258 0.00000 0.00256 2.08084 A18 2.10668 0.00085 0.00203 0.00000 0.00201 2.10869 A19 1.89137 0.00584 0.04525 0.00000 0.04601 1.93739 A20 2.06940 0.00260 -0.06733 0.00000 -0.06877 2.00064 A21 1.88701 0.00216 0.03653 0.00000 0.03538 1.92240 A22 1.86585 -0.00708 -0.00580 0.00000 -0.00476 1.86109 A23 1.86794 -0.00110 -0.01527 0.00000 -0.01688 1.85105 A24 1.87325 -0.00289 0.00900 0.00000 0.01084 1.88409 A25 1.86168 0.00202 -0.01370 0.00000 -0.01233 1.84936 A26 2.07783 -0.02666 -0.05229 0.00000 -0.05016 2.02767 A27 1.87123 0.00693 0.00539 0.00000 0.00472 1.87595 A28 1.90560 0.01935 0.07413 0.00000 0.07337 1.97896 A29 1.85423 -0.00930 -0.04238 0.00000 -0.04367 1.81056 A30 1.88149 0.00838 0.02591 0.00000 0.02493 1.90642 A31 2.05222 -0.00748 -0.05423 0.00000 -0.05653 1.99570 A32 2.06849 -0.04725 -0.06461 0.00000 -0.06387 2.00462 A33 2.12004 0.04641 0.09278 0.00000 0.08582 2.20586 A34 2.14318 0.01512 0.08626 0.00000 0.08814 2.23132 D1 -0.00072 -0.00026 -0.00105 0.00000 -0.00106 -0.00178 D2 3.14082 -0.00040 -0.00165 0.00000 -0.00157 3.13925 D3 3.14150 -0.00002 -0.00001 0.00000 -0.00007 3.14143 D4 -0.00015 -0.00016 -0.00061 0.00000 -0.00058 -0.00073 D5 0.00016 0.00010 0.00043 0.00000 0.00035 0.00051 D6 -3.14104 0.00020 0.00088 0.00000 0.00084 -3.14021 D7 3.14114 -0.00013 -0.00059 0.00000 -0.00062 3.14052 D8 -0.00007 -0.00004 -0.00015 0.00000 -0.00013 -0.00020 D9 0.00044 0.00009 0.00029 0.00000 0.00046 0.00090 D10 3.13980 -0.00099 -0.00403 0.00000 -0.00389 3.13590 D11 -3.14109 0.00022 0.00087 0.00000 0.00096 -3.14013 D12 -0.00174 -0.00086 -0.00344 0.00000 -0.00340 -0.00513 D13 0.00037 0.00024 0.00107 0.00000 0.00080 0.00117 D14 3.14046 -0.00046 -0.00208 0.00000 -0.00247 3.13799 D15 -3.13898 0.00141 0.00541 0.00000 0.00558 -3.13339 D16 0.00112 0.00071 0.00226 0.00000 0.00231 0.00343 D17 1.00954 0.00144 0.01187 0.00000 0.01276 1.02230 D18 3.13855 -0.00129 -0.00611 0.00000 -0.00642 3.13213 D19 -1.00933 -0.00146 -0.01148 0.00000 -0.01315 -1.02249 D20 -2.13433 0.00028 0.00746 0.00000 0.00803 -2.12630 D21 -0.00533 -0.00245 -0.01052 0.00000 -0.01114 -0.01648 D22 2.12998 -0.00262 -0.01588 0.00000 -0.01788 2.11210 D23 -0.00092 -0.00040 -0.00170 0.00000 -0.00151 -0.00244 D24 3.14117 -0.00028 -0.00127 0.00000 -0.00117 3.14000 D25 -3.14101 0.00027 0.00147 0.00000 0.00157 -3.13944 D26 0.00108 0.00039 0.00190 0.00000 0.00191 0.00299 D27 -2.15125 -0.00304 -0.02619 0.00000 -0.02679 -2.17804 D28 0.01231 0.00543 0.02457 0.00000 0.02471 0.03702 D29 2.15141 0.00345 0.02642 0.00000 0.02638 2.17780 D30 0.98882 -0.00374 -0.02939 0.00000 -0.03003 0.95879 D31 -3.13081 0.00474 0.02137 0.00000 0.02148 -3.10933 D32 -0.99170 0.00276 0.02322 0.00000 0.02315 -0.96855 D33 0.00066 0.00023 0.00096 0.00000 0.00094 0.00160 D34 -3.14132 0.00013 0.00051 0.00000 0.00045 -3.14087 D35 -3.14144 0.00010 0.00052 0.00000 0.00060 -3.14084 D36 -0.00024 0.00001 0.00007 0.00000 0.00010 -0.00014 D37 -0.00421 -0.00324 -0.00872 0.00000 -0.01171 -0.01593 D38 2.13760 0.00047 -0.00107 0.00000 -0.00220 2.13540 D39 -2.14641 -0.00558 -0.01714 0.00000 -0.01881 -2.16522 D40 -2.85874 0.01096 0.04336 0.00000 0.03976 -2.81898 D41 -0.02113 -0.00959 -0.04235 0.00000 -0.04017 -0.06130 D42 -0.71678 0.01031 0.05093 0.00000 0.04666 -0.67012 D43 2.12083 -0.01024 -0.03478 0.00000 -0.03328 2.08756 D44 1.29044 0.01383 0.05170 0.00000 0.04905 1.33949 D45 -2.15514 -0.00672 -0.03401 0.00000 -0.03088 -2.18602 D46 0.01753 0.00881 0.03533 0.00000 0.03709 0.05462 D47 2.84283 -0.02320 -0.07670 0.00000 -0.08435 2.75848 Item Value Threshold Converged? Maximum Force 0.273757 0.000450 NO RMS Force 0.033224 0.000300 NO Maximum Displacement 0.273166 0.001800 NO RMS Displacement 0.080953 0.001200 NO Predicted change in Energy=-7.704015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.505523 -1.506276 -0.001470 2 6 0 -4.117518 -1.495471 -0.001975 3 6 0 -3.386732 -0.285605 -0.002329 4 6 0 -4.121283 0.951282 -0.001007 5 6 0 -5.535545 0.908518 0.002032 6 6 0 -6.218299 -0.298865 0.000853 7 1 0 -1.458159 -0.945419 -0.885432 8 1 0 -6.056584 -2.448417 -0.001351 9 1 0 -3.561290 -2.434920 -0.001573 10 6 0 -1.832477 -0.374523 0.004945 11 6 0 -3.409754 2.355214 0.003525 12 1 0 -6.085578 1.850877 0.004549 13 1 0 -7.309353 -0.324231 0.002542 14 1 0 -3.838448 2.929989 0.927287 15 16 0 -1.767546 2.335734 -0.047877 16 8 0 -1.119054 3.617782 0.390484 17 8 0 -1.137671 0.937382 -0.008652 18 1 0 -1.481813 -0.942525 0.907960 19 1 0 -3.814829 2.955603 -0.908021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388048 0.000000 3 C 2.445263 1.413444 0.000000 4 C 2.820587 2.446756 1.438560 0.000000 5 C 2.414983 2.791053 2.458321 1.414912 0.000000 6 C 1.402104 2.417676 2.831600 2.441383 1.387057 7 H 4.180563 2.855739 2.221401 3.387021 4.566153 8 H 1.091466 2.160575 3.435966 3.911949 3.397131 9 H 2.154628 1.091767 2.156392 3.432194 3.882817 10 C 3.843458 2.545188 1.556813 2.645075 3.919045 11 C 4.393561 3.915193 2.640926 1.573950 2.571365 12 H 3.406901 3.882183 3.442146 2.160500 1.091139 13 H 2.156629 3.399947 3.922814 3.433764 2.160107 14 H 4.829304 4.530575 3.377614 2.203862 2.796888 15 S 5.360566 4.494731 3.081437 2.731113 4.029547 16 O 6.756531 5.940553 4.531346 4.034460 5.195807 17 O 5.004962 3.846856 2.560080 2.983653 4.397981 18 H 4.163547 2.842652 2.211083 3.373355 4.547505 19 H 4.856814 4.552428 3.392488 2.221236 2.824822 6 7 8 9 10 6 C 0.000000 7 H 4.884923 0.000000 8 H 2.155627 4.917938 0.000000 9 H 3.409169 2.724514 2.495331 0.000000 10 C 4.386477 1.121967 4.705757 2.689623 0.000000 11 C 3.864204 3.936134 5.484578 4.792533 3.152661 12 H 2.153838 5.479448 4.299395 4.973944 4.800133 13 H 1.091350 5.950701 2.466092 4.301512 5.477107 14 H 4.116731 4.895970 5.891498 5.451775 3.974221 15 S 5.172300 3.400468 6.425426 5.096940 2.711549 16 O 6.441603 4.750343 7.831444 6.538611 4.073833 17 O 5.228879 2.101522 5.971548 4.152878 1.484599 18 H 4.865331 1.793550 4.901335 2.716379 1.122954 19 H 4.146599 4.557673 5.920384 5.472081 3.981579 11 12 13 14 15 11 C 0.000000 12 H 2.722938 0.000000 13 H 4.731416 2.495740 0.000000 14 H 1.169394 2.658105 4.846884 0.000000 15 S 1.643128 4.345485 6.147322 2.364893 0.000000 16 O 2.644074 5.285572 7.349134 2.855928 1.502116 17 O 2.678200 5.031544 6.299321 3.484345 1.534167 18 H 3.925563 5.460211 5.929780 4.533263 3.426696 19 H 1.164246 2.685052 4.878333 1.835639 2.305527 16 17 18 19 16 O 0.000000 17 O 2.710019 0.000000 18 H 4.603887 2.119590 0.000000 19 H 3.064605 3.471204 4.892459 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 -3.266284 0.314712 -0.051026 2 6 0 -2.207353 1.212092 -0.043831 3 6 0 -0.864650 0.772252 -0.004944 4 6 0 -0.614792 -0.644098 0.026321 5 6 0 -1.714403 -1.534443 0.015543 6 6 0 -3.019122 -1.065120 -0.021518 7 1 0 0.146862 2.547186 0.867452 8 1 0 -4.298220 0.668977 -0.081068 9 1 0 -2.398371 2.286723 -0.068991 10 6 0 0.255424 1.853500 -0.007661 11 6 0 0.839967 -1.243623 0.065878 12 1 0 -1.516728 -2.607294 0.037899 13 1 0 -3.862475 -1.757754 -0.028956 14 1 0 0.910599 -1.976359 -0.842742 15 16 0 2.070655 -0.156484 0.124234 16 8 0 3.407908 -0.713052 -0.273683 17 8 0 1.637097 1.313132 0.047264 18 1 0 0.171082 2.495418 -0.925187 19 1 0 0.904000 -1.945414 0.992623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4003147 0.6582868 0.5221501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2252456247 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000266 -0.000861 0.000876 Ang= -0.14 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) = -0.208749607737E-03 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 1.0000 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 -0.005608315 0.000944953 0.000062227 2 6 0.015486528 0.008099607 -0.000136918 3 6 0.010630691 0.025075305 0.000030492 4 6 0.028944037 0.006261029 -0.000485035 5 6 0.016736367 0.010938528 -0.000337971 6 6 -0.001241940 -0.006150753 0.000023906 7 1 -0.003011559 0.011565488 0.005372776 8 1 0.001735439 0.000238518 -0.000029736 9 1 -0.001337560 -0.000164760 -0.000054562 10 6 -0.015411848 0.004131172 0.008239892 11 6 -0.127393993 -0.023140781 0.021206912 12 1 -0.000329390 -0.001134202 -0.000003490 13 1 0.000932044 0.001325636 0.000002299 14 1 0.006487544 -0.010292955 -0.020232127 15 16 0.123437535 0.085022507 -0.036147978 16 8 -0.033721766 -0.034582184 0.006289270 17 8 -0.020455043 -0.077283224 0.004646623 18 1 -0.003033102 0.010221059 -0.006071406 19 1 0.007154331 -0.011074942 0.017624827 ------------------------------------------------------------------- Cartesian Forces: Max 0.127393993 RMS 0.030740459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083523824 RMS 0.014655312 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 0.02400 Eigenvalues --- 0.04493 0.05546 0.06056 0.06668 0.07976 Eigenvalues --- 0.08510 0.11972 0.12361 0.12509 0.12925 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22467 0.22577 0.23229 0.23946 0.24496 Eigenvalues --- 0.24894 0.33621 0.33652 0.33673 0.33685 Eigenvalues --- 0.35186 0.37230 0.37230 0.37230 0.37936 Eigenvalues --- 0.39520 0.39837 0.40692 0.42034 0.42557 Eigenvalues --- 0.45012 0.48483 0.49773 0.52224 0.70361 Eigenvalues --- 1.14844 RFO step: Lambda=-5.25593954D-02 EMin= 1.80507638D-02 Quartic linear search produced a step of 0.25028. Iteration 1 RMS(Cart)= 0.04837368 RMS(Int)= 0.00555118 Iteration 2 RMS(Cart)= 0.00435566 RMS(Int)= 0.00397660 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.00397657 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00397657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62303 0.00151 0.00482 0.00509 0.00992 2.63295 R2 2.64959 -0.00423 -0.00437 -0.00542 -0.00965 2.63994 R3 2.06257 -0.00108 -0.00269 -0.00327 -0.00596 2.05661 R4 2.67102 -0.01134 -0.00272 -0.03026 -0.03310 2.63792 R5 2.06314 -0.00054 -0.00270 -0.00168 -0.00438 2.05876 R6 2.71848 -0.02657 0.00606 -0.07978 -0.07534 2.64315 R7 2.94195 -0.03480 0.04237 -0.09174 -0.05104 2.89091 R8 2.67380 -0.01397 -0.00215 -0.03567 -0.03784 2.63595 R9 2.97433 -0.04825 0.04788 -0.10830 -0.06046 2.91388 R10 2.62116 0.00247 0.00434 0.00781 0.01227 2.63343 R11 2.06195 -0.00081 -0.00286 -0.00249 -0.00535 2.05660 R12 2.06235 -0.00096 -0.00271 -0.00292 -0.00563 2.05672 R13 2.12021 -0.01115 0.01639 -0.02889 -0.01250 2.10771 R14 2.80549 -0.03540 0.03521 -0.06859 -0.03334 2.77215 R15 2.12208 -0.01100 0.01670 -0.02846 -0.01177 2.11031 R16 2.20983 -0.02342 0.03134 -0.06031 -0.02897 2.18087 R17 3.10506 0.08352 0.08533 0.08133 0.16800 3.27306 R18 2.20011 -0.02200 0.02972 -0.05666 -0.02695 2.17316 R19 2.83859 -0.04224 -0.05294 -0.10629 -0.15922 2.67936 R20 2.89916 0.03809 0.03730 0.04563 0.08442 2.98357 A1 2.09629 -0.00407 -0.00078 -0.01072 -0.01167 2.08462 A2 2.10783 0.00062 0.00036 -0.00234 -0.00190 2.10593 A3 2.07906 0.00346 0.00043 0.01305 0.01356 2.09262 A4 2.12195 0.00007 0.00307 -0.00681 -0.00418 2.11778 A5 2.09759 -0.00131 -0.00202 -0.00351 -0.00532 2.09227 A6 2.06365 0.00124 -0.00105 0.01033 0.00949 2.07314 A7 2.06232 0.00318 -0.00266 0.01705 0.01520 2.07752 A8 2.05701 -0.01683 -0.01101 -0.03253 -0.04183 2.01518 A9 2.16383 0.01363 0.01366 0.01540 0.02643 2.19026 A10 2.07647 0.00487 -0.00068 0.01334 0.01273 2.08920 A11 2.13661 0.01032 0.00966 0.02516 0.03387 2.17048 A12 2.07010 -0.01520 -0.00898 -0.03855 -0.04673 2.02336 A13 2.11567 -0.00040 0.00219 -0.00552 -0.00355 2.11212 A14 2.06890 0.00108 -0.00029 0.00753 0.00735 2.07625 A15 2.09861 -0.00068 -0.00190 -0.00201 -0.00380 2.09481 A16 2.09366 -0.00366 -0.00114 -0.00735 -0.00857 2.08509 A17 2.08084 0.00317 0.00064 0.01095 0.01162 2.09246 A18 2.10869 0.00048 0.00050 -0.00360 -0.00306 2.10563 A19 1.93739 0.00121 0.01152 0.01225 0.02562 1.96300 A20 2.00064 0.00689 -0.01721 -0.00878 -0.02744 1.97320 A21 1.92240 -0.00210 0.00886 0.00896 0.01526 1.93766 A22 1.86109 -0.00694 -0.00119 -0.03296 -0.03373 1.82737 A23 1.85105 0.00430 -0.00423 0.03469 0.02939 1.88044 A24 1.88409 -0.00369 0.00271 -0.01219 -0.00849 1.87560 A25 1.84936 -0.00033 -0.00308 -0.01325 -0.01523 1.83412 A26 2.02767 -0.00372 -0.01255 0.01277 0.00202 2.02970 A27 1.87595 0.00207 0.00118 0.00158 0.00039 1.87635 A28 1.97896 0.00486 0.01836 0.02154 0.03919 2.01815 A29 1.81056 -0.00160 -0.01093 -0.01024 -0.02122 1.78934 A30 1.90642 -0.00111 0.00624 -0.01543 -0.00952 1.89689 A31 1.99570 -0.00924 -0.01415 -0.07826 -0.09799 1.89771 A32 2.00462 -0.03195 -0.01599 -0.09159 -0.11160 1.89302 A33 2.20586 0.03091 0.02148 0.08288 0.07771 2.28357 A34 2.23132 0.00437 0.02206 0.04272 0.06829 2.29961 D1 -0.00178 -0.00029 -0.00026 -0.00353 -0.00376 -0.00553 D2 3.13925 -0.00048 -0.00039 -0.00588 -0.00620 3.13306 D3 3.14143 -0.00001 -0.00002 0.00006 -0.00001 3.14142 D4 -0.00073 -0.00020 -0.00014 -0.00229 -0.00245 -0.00318 D5 0.00051 0.00016 0.00009 0.00219 0.00220 0.00271 D6 -3.14021 0.00023 0.00021 0.00326 0.00334 -3.13686 D7 3.14052 -0.00012 -0.00016 -0.00136 -0.00154 3.13898 D8 -0.00020 -0.00005 -0.00003 -0.00029 -0.00039 -0.00059 D9 0.00090 0.00002 0.00012 -0.00083 -0.00054 0.00036 D10 3.13590 -0.00120 -0.00097 -0.01447 -0.01552 3.12038 D11 -3.14013 0.00021 0.00024 0.00148 0.00188 -3.13826 D12 -0.00513 -0.00101 -0.00085 -0.01216 -0.01311 -0.01824 D13 0.00117 0.00040 0.00020 0.00646 0.00639 0.00757 D14 3.13799 -0.00045 -0.00062 -0.00695 -0.00774 3.13025 D15 -3.13339 0.00182 0.00140 0.02120 0.02329 -3.11010 D16 0.00343 0.00097 0.00058 0.00778 0.00915 0.01258 D17 1.02230 0.00232 0.00319 0.02774 0.03108 1.05338 D18 3.13213 -0.00091 -0.00161 -0.01260 -0.01354 3.11859 D19 -1.02249 -0.00242 -0.00329 -0.02804 -0.03269 -1.05517 D20 -2.12630 0.00098 0.00201 0.01323 0.01492 -2.11138 D21 -0.01648 -0.00226 -0.00279 -0.02711 -0.02970 -0.04618 D22 2.11210 -0.00376 -0.00447 -0.04254 -0.04885 2.06325 D23 -0.00244 -0.00054 -0.00038 -0.00795 -0.00804 -0.01047 D24 3.14000 -0.00035 -0.00029 -0.00559 -0.00562 3.13438 D25 -3.13944 0.00020 0.00039 0.00478 0.00473 -3.13471 D26 0.00299 0.00040 0.00048 0.00714 0.00715 0.01014 D27 -2.17804 0.00093 -0.00671 0.02154 0.01369 -2.16435 D28 0.03702 0.00442 0.00619 0.04849 0.05476 0.09178 D29 2.17780 0.00202 0.00660 0.03831 0.04399 2.22179 D30 0.95879 0.00014 -0.00752 0.00831 0.00018 0.95898 D31 -3.10933 0.00363 0.00538 0.03526 0.04125 -3.06808 D32 -0.96855 0.00123 0.00579 0.02508 0.03049 -0.93807 D33 0.00160 0.00026 0.00024 0.00360 0.00367 0.00527 D34 -3.14087 0.00018 0.00011 0.00252 0.00252 -3.13836 D35 -3.14084 0.00006 0.00015 0.00121 0.00123 -3.13961 D36 -0.00014 -0.00001 0.00003 0.00013 0.00008 -0.00005 D37 -0.01593 -0.00364 -0.00293 -0.01682 -0.02576 -0.04169 D38 2.13540 -0.00272 -0.00055 -0.03142 -0.03451 2.10089 D39 -2.16522 -0.00285 -0.00471 -0.01316 -0.02076 -2.18598 D40 -2.81898 0.00946 0.00995 0.10775 0.10562 -2.71336 D41 -0.06130 -0.00718 -0.01005 -0.07688 -0.08180 -0.14310 D42 -0.67012 0.01011 0.01168 0.11869 0.12084 -0.54928 D43 2.08756 -0.00654 -0.00833 -0.06594 -0.06659 2.02097 D44 1.33949 0.01027 0.01228 0.10879 0.11119 1.45068 D45 -2.18602 -0.00638 -0.00773 -0.07584 -0.07623 -2.26225 D46 0.05462 0.00742 0.00928 0.06657 0.07657 0.13119 D47 2.75848 -0.02448 -0.02111 -0.19251 -0.22925 2.52922 Item Value Threshold Converged? Maximum Force 0.083524 0.000450 NO RMS Force 0.014655 0.000300 NO Maximum Displacement 0.210036 0.001800 NO RMS Displacement 0.048121 0.001200 NO Predicted change in Energy=-3.210979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.488282 -1.485967 -0.001759 2 6 0 -4.095109 -1.467913 -0.006444 3 6 0 -3.384598 -0.266347 -0.011983 4 6 0 -4.091751 0.940415 -0.012371 5 6 0 -5.486470 0.924203 0.001915 6 6 0 -6.190612 -0.278365 0.004120 7 1 0 -1.468840 -0.960895 -0.869972 8 1 0 -6.031084 -2.429243 0.002378 9 1 0 -3.540181 -2.405432 -0.002976 10 6 0 -1.861115 -0.403050 0.012604 11 6 0 -3.433528 2.334797 -0.003751 12 1 0 -6.024431 1.870232 0.008316 13 1 0 -7.278935 -0.283945 0.012266 14 1 0 -3.874554 2.869471 0.919009 15 16 0 -1.706843 2.368949 -0.135346 16 8 0 -1.230200 3.574466 0.438991 17 8 0 -1.167671 0.889100 -0.025464 18 1 0 -1.521780 -0.938547 0.931938 19 1 0 -3.881473 2.934200 -0.876982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393298 0.000000 3 C 2.431679 1.395929 0.000000 4 C 2.799596 2.408337 1.398692 0.000000 5 C 2.410173 2.767341 2.415672 1.394887 0.000000 6 C 1.396999 2.409620 2.806085 2.427120 1.393552 7 H 4.145528 2.810700 2.211034 3.351137 4.522735 8 H 1.088311 2.161535 3.417925 3.887907 3.397381 9 H 2.154185 1.089449 2.144754 3.391019 3.856752 10 C 3.785400 2.474879 1.529802 2.604085 3.860689 11 C 4.338232 3.859832 2.601618 1.541958 2.490860 12 H 3.398769 3.855608 3.396189 2.144817 1.088308 13 H 2.156732 3.396892 3.894452 3.414352 2.161633 14 H 4.735163 4.440496 3.307591 2.153114 2.687639 15 S 5.401620 4.521276 3.126478 2.782736 4.048668 16 O 6.628235 5.816502 4.426811 3.915409 5.032968 17 O 4.930434 3.758426 2.500001 2.924559 4.319028 18 H 4.111520 2.789769 2.193839 3.320688 4.478119 19 H 4.783903 4.492447 3.352404 2.183335 2.718192 6 7 8 9 10 6 C 0.000000 7 H 4.850259 0.000000 8 H 2.156787 4.871459 0.000000 9 H 3.398419 2.669985 2.491023 0.000000 10 C 4.331300 1.115352 4.636184 2.613242 0.000000 11 C 3.798709 3.933437 5.426178 4.741428 3.157302 12 H 2.155018 5.435079 4.299484 4.944990 4.743525 13 H 1.088368 5.915556 2.481841 4.298747 5.419129 14 H 4.013728 4.864115 5.793721 5.365301 3.947772 15 S 5.208829 3.418213 6.460702 5.115990 2.780228 16 O 6.295959 4.726503 7.699587 6.425770 4.049752 17 O 5.156916 2.055816 5.887696 4.059956 1.466958 18 H 4.805692 1.802825 4.839430 2.664536 1.116727 19 H 4.053275 4.581769 5.844709 5.421442 4.001306 11 12 13 14 15 11 C 0.000000 12 H 2.632251 0.000000 13 H 4.652442 2.492844 0.000000 14 H 1.154065 2.539648 4.728215 0.000000 15 S 1.732029 4.348669 6.173154 2.461942 0.000000 16 O 2.566603 5.106324 7.187254 2.778497 1.417859 17 O 2.687865 4.954985 6.222941 3.484410 1.578839 18 H 3.904494 5.386667 5.866782 4.476239 3.480355 19 H 1.149987 2.551088 4.763399 1.797170 2.366125 16 17 18 19 16 O 0.000000 17 O 2.725952 0.000000 18 H 4.549209 2.093396 0.000000 19 H 3.028361 3.503175 4.882470 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 -3.245150 0.295274 -0.046848 2 6 0 -2.181109 1.194763 -0.043209 3 6 0 -0.857356 0.753312 -0.005591 4 6 0 -0.600903 -0.621244 0.028584 5 6 0 -1.664741 -1.523343 0.015399 6 6 0 -2.984396 -1.076890 -0.018921 7 1 0 0.119972 2.551553 0.830966 8 1 0 -4.273040 0.651650 -0.076185 9 1 0 -2.376099 2.266209 -0.072929 10 6 0 0.204225 1.854420 -0.035589 11 6 0 0.809919 -1.242845 0.057379 12 1 0 -1.451191 -2.590305 0.035469 13 1 0 -3.809946 -1.786087 -0.026015 14 1 0 0.842855 -1.955293 -0.849925 15 16 0 2.134245 -0.134228 0.187954 16 8 0 3.293853 -0.744327 -0.353721 17 8 0 1.573876 1.334085 0.037042 18 1 0 0.125424 2.461458 -0.969598 19 1 0 0.849339 -1.970297 0.947171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3876674 0.6718554 0.5315535 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2071366222 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001255 -0.001069 -0.002131 Ang= 0.31 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) = -0.387471554027E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9989 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 -0.001675604 -0.001665678 0.000142538 2 6 -0.001322900 -0.008990293 -0.000366208 3 6 0.024503270 0.001788249 0.000788077 4 6 0.024286941 0.029791684 -0.000094243 5 6 -0.009743853 0.002115475 -0.001007233 6 6 -0.001804047 -0.000486473 0.000018138 7 1 -0.002429538 0.006486590 0.002818635 8 1 0.000702520 -0.000493644 -0.000084539 9 1 -0.001032364 -0.002035248 -0.000117501 10 6 -0.006795333 0.018633938 0.007089729 11 6 -0.073275555 -0.019646384 0.011666616 12 1 -0.002385029 0.000111561 0.000066045 13 1 -0.000244307 0.000862904 0.000031143 14 1 0.012572152 -0.005968655 -0.015077621 15 16 0.037257527 0.009222574 -0.044413549 16 8 0.002564536 0.019860633 0.026177361 17 8 -0.008872003 -0.048350809 0.003075541 18 1 -0.001447874 0.006915043 -0.003801042 19 1 0.009141462 -0.008151467 0.013088113 ------------------------------------------------------------------- Cartesian Forces: Max 0.073275555 RMS 0.016984006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039056925 RMS 0.008283769 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= -3.85D-02 DEPred=-3.21D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5148D+00 Trust test= 1.20D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01826 0.02009 0.02021 Eigenvalues --- 0.02126 0.02156 0.02201 0.02286 0.02396 Eigenvalues --- 0.04429 0.05255 0.05804 0.06728 0.07860 Eigenvalues --- 0.08532 0.11917 0.12268 0.12563 0.12802 Eigenvalues --- 0.15927 0.16000 0.16000 0.16005 0.19630 Eigenvalues --- 0.22000 0.22551 0.23545 0.23713 0.24376 Eigenvalues --- 0.24791 0.33647 0.33659 0.33664 0.33686 Eigenvalues --- 0.36773 0.37230 0.37230 0.37532 0.39090 Eigenvalues --- 0.39595 0.39921 0.40712 0.42434 0.43172 Eigenvalues --- 0.45835 0.48423 0.49691 0.50881 0.63277 Eigenvalues --- 1.14296 RFO step: Lambda=-2.01048854D-02 EMin= 1.80561252D-02 Quartic linear search produced a step of 0.38756. Iteration 1 RMS(Cart)= 0.03687306 RMS(Int)= 0.00759094 Iteration 2 RMS(Cart)= 0.00758723 RMS(Int)= 0.00468275 Iteration 3 RMS(Cart)= 0.00019368 RMS(Int)= 0.00467974 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00467974 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00467974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00236 0.00384 0.00662 0.01050 2.64345 R2 2.63994 0.00304 -0.00374 0.00848 0.00493 2.64487 R3 2.05661 0.00008 -0.00231 -0.00015 -0.00246 2.05415 R4 2.63792 0.01142 -0.01283 0.03742 0.02444 2.66236 R5 2.05876 0.00123 -0.00170 0.00387 0.00217 2.06093 R6 2.64315 0.00431 -0.02920 0.01918 -0.01236 2.63079 R7 2.89091 -0.01831 -0.01978 -0.03662 -0.05863 2.83228 R8 2.63595 0.01277 -0.01467 0.04327 0.02857 2.66452 R9 2.91388 -0.02897 -0.02343 -0.05476 -0.07845 2.83543 R10 2.63343 0.00234 0.00476 0.00675 0.01166 2.64509 R11 2.05660 0.00128 -0.00207 0.00413 0.00206 2.05866 R12 2.05672 0.00024 -0.00218 0.00039 -0.00179 2.05493 R13 2.10771 -0.00633 -0.00484 -0.01120 -0.01605 2.09166 R14 2.77215 -0.02735 -0.01292 -0.04973 -0.06245 2.70970 R15 2.11031 -0.00689 -0.00456 -0.01304 -0.01760 2.09271 R16 2.18087 -0.01963 -0.01123 -0.04619 -0.05742 2.12345 R17 3.27306 0.03906 0.06511 0.05502 0.12188 3.39494 R18 2.17316 -0.01775 -0.01044 -0.04096 -0.05140 2.12176 R19 2.67936 0.02835 -0.06171 0.08746 0.02575 2.70511 R20 2.98357 0.01979 0.03272 0.03140 0.06614 3.04972 A1 2.08462 0.00125 -0.00452 0.00529 0.00058 2.08520 A2 2.10593 -0.00150 -0.00073 -0.00724 -0.00788 2.09805 A3 2.09262 0.00026 0.00525 0.00195 0.00729 2.09992 A4 2.11778 -0.00049 -0.00162 -0.00495 -0.00710 2.11068 A5 2.09227 -0.00174 -0.00206 -0.01064 -0.01244 2.07983 A6 2.07314 0.00223 0.00368 0.01559 0.01953 2.09267 A7 2.07752 -0.00024 0.00589 0.00323 0.01008 2.08760 A8 2.01518 -0.00086 -0.01621 0.01296 -0.00112 2.01406 A9 2.19026 0.00109 0.01024 -0.01630 -0.00925 2.18101 A10 2.08920 -0.00170 0.00493 -0.00949 -0.00448 2.08471 A11 2.17048 0.00087 0.01313 -0.00464 0.00731 2.17779 A12 2.02336 0.00083 -0.01811 0.01400 -0.00310 2.02026 A13 2.11212 -0.00034 -0.00138 -0.00166 -0.00333 2.10879 A14 2.07625 0.00224 0.00285 0.01532 0.01832 2.09457 A15 2.09481 -0.00191 -0.00147 -0.01367 -0.01499 2.07981 A16 2.08509 0.00153 -0.00332 0.00754 0.00416 2.08925 A17 2.09246 0.00012 0.00450 0.00101 0.00555 2.09800 A18 2.10563 -0.00165 -0.00119 -0.00855 -0.00970 2.09593 A19 1.96300 -0.00126 0.00993 -0.00442 0.00645 1.96946 A20 1.97320 0.01041 -0.01063 0.02707 0.01509 1.98828 A21 1.93766 -0.00236 0.00592 0.00498 0.00999 1.94766 A22 1.82737 -0.00586 -0.01307 -0.02622 -0.03884 1.78853 A23 1.88044 0.00324 0.01139 0.01651 0.02703 1.90747 A24 1.87560 -0.00465 -0.00329 -0.02029 -0.02316 1.85244 A25 1.83412 0.00265 -0.00590 0.02169 0.01638 1.85050 A26 2.02970 0.00182 0.00078 0.02650 0.02993 2.05963 A27 1.87635 0.00272 0.00015 0.02053 0.01868 1.89502 A28 2.01815 -0.00384 0.01519 -0.04447 -0.03106 1.98710 A29 1.78934 0.00104 -0.00822 0.00879 -0.00011 1.78923 A30 1.89689 -0.00398 -0.00369 -0.03050 -0.03477 1.86212 A31 1.89771 -0.00300 -0.03798 -0.04731 -0.09853 1.79918 A32 1.89302 -0.01440 -0.04325 -0.05062 -0.09969 1.79333 A33 2.28357 0.00530 0.03012 -0.01688 -0.02301 2.26056 A34 2.29961 -0.00044 0.02647 0.01168 0.04344 2.34305 D1 -0.00553 -0.00023 -0.00146 -0.00151 -0.00292 -0.00845 D2 3.13306 -0.00034 -0.00240 -0.00137 -0.00363 3.12943 D3 3.14142 -0.00004 0.00000 -0.00090 -0.00097 3.14045 D4 -0.00318 -0.00015 -0.00095 -0.00076 -0.00168 -0.00486 D5 0.00271 0.00014 0.00085 0.00169 0.00244 0.00515 D6 -3.13686 0.00020 0.00129 0.00207 0.00326 -3.13361 D7 3.13898 -0.00006 -0.00059 0.00105 0.00044 3.13943 D8 -0.00059 0.00001 -0.00015 0.00144 0.00126 0.00067 D9 0.00036 -0.00002 -0.00021 -0.00163 -0.00169 -0.00133 D10 3.12038 -0.00094 -0.00602 -0.00685 -0.01271 3.10768 D11 -3.13826 0.00009 0.00073 -0.00173 -0.00092 -3.13918 D12 -0.01824 -0.00083 -0.00508 -0.00694 -0.01193 -0.03017 D13 0.00757 0.00034 0.00248 0.00446 0.00661 0.01417 D14 3.13025 -0.00037 -0.00300 -0.00399 -0.00695 3.12329 D15 -3.11010 0.00139 0.00903 0.00981 0.01860 -3.09150 D16 0.01258 0.00068 0.00355 0.00137 0.00504 0.01762 D17 1.05338 0.00039 0.01205 0.00083 0.01295 1.06634 D18 3.11859 -0.00079 -0.00525 -0.01725 -0.02223 3.09636 D19 -1.05517 -0.00122 -0.01267 -0.02088 -0.03431 -1.08949 D20 -2.11138 -0.00062 0.00578 -0.00446 0.00155 -2.10983 D21 -0.04618 -0.00180 -0.01151 -0.02254 -0.03363 -0.07980 D22 2.06325 -0.00222 -0.01893 -0.02616 -0.04572 2.01753 D23 -0.01047 -0.00044 -0.00312 -0.00433 -0.00710 -0.01758 D24 3.13438 -0.00031 -0.00218 -0.00422 -0.00612 3.12826 D25 -3.13471 0.00021 0.00183 0.00359 0.00515 -3.12955 D26 0.01014 0.00034 0.00277 0.00371 0.00614 0.01628 D27 -2.16435 0.00427 0.00531 0.05857 0.06243 -2.10192 D28 0.09178 0.00276 0.02122 0.03730 0.05777 0.14955 D29 2.22179 0.00092 0.01705 0.03150 0.04771 2.26950 D30 0.95898 0.00356 0.00007 0.05019 0.04930 1.00827 D31 -3.06808 0.00204 0.01599 0.02892 0.04464 -3.02344 D32 -0.93807 0.00021 0.01181 0.02313 0.03458 -0.90349 D33 0.00527 0.00020 0.00142 0.00127 0.00255 0.00782 D34 -3.13836 0.00014 0.00098 0.00089 0.00176 -3.13660 D35 -3.13961 0.00008 0.00048 0.00121 0.00164 -3.13797 D36 -0.00005 0.00002 0.00003 0.00083 0.00084 0.00079 D37 -0.04169 -0.00222 -0.00998 0.00025 -0.01224 -0.05392 D38 2.10089 -0.00163 -0.01338 -0.00705 -0.02181 2.07908 D39 -2.18598 -0.00269 -0.00804 -0.00924 -0.01803 -2.20401 D40 -2.71336 0.00774 0.04093 0.09312 0.12189 -2.59147 D41 -0.14310 -0.00395 -0.03170 -0.04536 -0.07025 -0.21335 D42 -0.54928 0.00969 0.04683 0.10764 0.14374 -0.40554 D43 2.02097 -0.00200 -0.02581 -0.03084 -0.04840 1.97257 D44 1.45068 0.00602 0.04309 0.07156 0.10432 1.55499 D45 -2.26225 -0.00567 -0.02955 -0.06691 -0.08782 -2.35008 D46 0.13119 0.00385 0.02967 0.02922 0.05500 0.18619 D47 2.52922 -0.01802 -0.08885 -0.17021 -0.26291 2.26631 Item Value Threshold Converged? Maximum Force 0.039057 0.000450 NO RMS Force 0.008284 0.000300 NO Maximum Displacement 0.189415 0.001800 NO RMS Displacement 0.040956 0.001200 NO Predicted change in Energy=-1.606722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.488562 -1.487026 0.000838 2 6 0 -4.089791 -1.474053 -0.006684 3 6 0 -3.376891 -0.258950 -0.020338 4 6 0 -4.072760 0.946786 -0.028056 5 6 0 -5.482510 0.933640 -0.004678 6 6 0 -6.188449 -0.274986 0.004995 7 1 0 -1.478034 -0.939761 -0.851154 8 1 0 -6.026723 -2.431423 0.010295 9 1 0 -3.549441 -2.421340 0.001688 10 6 0 -1.884269 -0.388912 0.018718 11 6 0 -3.433250 2.304099 -0.020104 12 1 0 -6.036109 1.871866 0.002099 13 1 0 -7.275781 -0.271134 0.018351 14 1 0 -3.806734 2.817569 0.906996 15 16 0 -1.652210 2.398813 -0.235580 16 8 0 -1.294048 3.553865 0.530395 17 8 0 -1.189501 0.863237 -0.055613 18 1 0 -1.541896 -0.875916 0.952511 19 1 0 -3.890499 2.919753 -0.840189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398852 0.000000 3 C 2.442902 1.408860 0.000000 4 C 2.815808 2.420993 1.392154 0.000000 5 C 2.420680 2.781485 2.419947 1.410005 0.000000 6 C 1.399607 2.417077 2.811717 2.443350 1.399722 7 H 4.136391 2.796403 2.181609 3.311971 4.501331 8 H 1.087011 2.160684 3.426688 3.902787 3.408819 9 H 2.152471 1.090597 2.169376 3.408669 3.872039 10 C 3.767904 2.458150 1.498779 2.564326 3.833670 11 C 4.312468 3.834796 2.563668 1.500445 2.465332 12 H 3.403229 3.870841 3.407685 2.170581 1.089397 13 H 2.161678 3.405609 3.899101 3.427073 2.160517 14 H 4.709480 4.396925 3.241863 2.108298 2.681149 15 S 5.465641 4.581842 3.175619 2.830284 4.107462 16 O 6.579131 5.777940 4.379395 3.850970 4.969416 17 O 4.899882 3.725184 2.458704 2.884601 4.293888 18 H 4.105522 2.787398 2.166631 3.269408 4.440624 19 H 4.762440 4.476603 3.322664 2.141349 2.679034 6 7 8 9 10 6 C 0.000000 7 H 4.833521 0.000000 8 H 2.162500 4.863921 0.000000 9 H 3.401648 2.685730 2.477318 0.000000 10 C 4.305709 1.106860 4.618642 2.627519 0.000000 11 C 3.774047 3.877646 5.399278 4.726918 3.106953 12 H 2.152252 5.423038 4.303308 4.961365 4.727491 13 H 1.087421 5.900591 2.495408 4.302240 5.392798 14 H 4.006253 4.757253 5.769258 5.322776 3.842711 15 S 5.271104 3.399315 6.521350 5.185524 2.808901 16 O 6.236289 4.704806 7.648032 6.408542 4.019411 17 O 5.127251 1.991717 5.853021 4.044879 1.433912 18 H 4.780100 1.805924 4.839530 2.706038 1.107412 19 H 4.025080 4.551478 5.824248 5.417781 3.963577 11 12 13 14 15 11 C 0.000000 12 H 2.638597 0.000000 13 H 4.625835 2.475783 0.000000 14 H 1.123680 2.585209 4.729066 0.000000 15 S 1.796525 4.421848 6.230381 2.474431 0.000000 16 O 2.537942 5.059186 7.118563 2.645289 1.431483 17 O 2.666787 4.950785 6.191532 3.405280 1.613840 18 H 3.825662 5.352713 5.840878 4.332827 3.485337 19 H 1.122785 2.532027 4.730644 1.752174 2.376314 16 17 18 19 16 O 0.000000 17 O 2.755688 0.000000 18 H 4.456744 2.040870 0.000000 19 H 3.003690 3.484280 4.810074 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 -3.249788 0.291954 -0.049933 2 6 0 -2.185532 1.199774 -0.052474 3 6 0 -0.850720 0.750977 -0.010683 4 6 0 -0.585365 -0.614876 0.035408 5 6 0 -1.657825 -1.530173 0.022176 6 6 0 -2.983185 -1.081596 -0.015508 7 1 0 0.125799 2.531335 0.786910 8 1 0 -4.275226 0.651233 -0.081378 9 1 0 -2.398780 2.268627 -0.090946 10 6 0 0.191222 1.826992 -0.064417 11 6 0 0.787579 -1.219649 0.060063 12 1 0 -1.460332 -2.601269 0.045355 13 1 0 -3.801250 -1.797995 -0.020656 14 1 0 0.853922 -1.875780 -0.849742 15 16 0 2.191404 -0.117440 0.264795 16 8 0 3.228763 -0.773604 -0.471737 17 8 0 1.535887 1.339912 0.039181 18 1 0 0.141896 2.394992 -1.013788 19 1 0 0.835975 -1.962970 0.900170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3731353 0.6706409 0.5330506 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6306268760 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001315 -0.000953 -0.000445 Ang= 0.19 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) = -0.572288949036E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9983 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 0.006353172 0.000797579 0.000100779 2 6 -0.007437338 -0.001090713 -0.000625788 3 6 0.002380034 -0.011671103 0.001426386 4 6 0.001145700 0.013887443 0.000347549 5 6 -0.006120056 -0.007718880 -0.001638220 6 6 0.004292993 0.005836846 -0.000069902 7 1 -0.000676505 -0.001432857 -0.001528618 8 1 -0.000079313 -0.000292720 -0.000066400 9 1 -0.000068829 0.000673609 -0.000119217 10 6 -0.000279139 0.015322165 0.004410373 11 6 -0.030099504 -0.007631615 0.000497038 12 1 0.000425321 -0.000305188 0.000075558 13 1 -0.000417320 0.000125289 0.000060725 14 1 0.008771871 0.000884610 -0.002908037 15 16 0.001169496 -0.001848744 -0.024807267 16 8 0.006714807 0.009624884 0.019463025 17 8 0.010060640 -0.014805752 0.001246756 18 1 0.000319912 0.001183041 0.001084229 19 1 0.003544059 -0.001537893 0.003051031 ------------------------------------------------------------------- Cartesian Forces: Max 0.030099504 RMS 0.007705993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019860817 RMS 0.003883763 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= -1.85D-02 DEPred=-1.61D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.4270D+00 1.4324D+00 Trust test= 1.15D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.01816 0.01828 0.02007 0.02018 Eigenvalues --- 0.02120 0.02152 0.02200 0.02281 0.02355 Eigenvalues --- 0.04539 0.04943 0.05923 0.06656 0.07788 Eigenvalues --- 0.08431 0.11921 0.12424 0.12860 0.12981 Eigenvalues --- 0.15995 0.16000 0.16000 0.16034 0.18349 Eigenvalues --- 0.22000 0.22513 0.23395 0.24062 0.24569 Eigenvalues --- 0.25072 0.33627 0.33654 0.33680 0.33686 Eigenvalues --- 0.35984 0.37230 0.37230 0.37663 0.39209 Eigenvalues --- 0.39757 0.39873 0.40994 0.41766 0.42585 Eigenvalues --- 0.46046 0.47416 0.48448 0.51538 0.59353 Eigenvalues --- 1.13809 RFO step: Lambda=-5.92730456D-03 EMin= 1.79929484D-02 Quartic linear search produced a step of 0.36363. Iteration 1 RMS(Cart)= 0.03622328 RMS(Int)= 0.00309574 Iteration 2 RMS(Cart)= 0.00243382 RMS(Int)= 0.00200883 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00200879 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00200879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64345 -0.00605 0.00382 -0.01676 -0.01291 2.63054 R2 2.64487 0.00044 0.00179 -0.00232 -0.00042 2.64445 R3 2.05415 0.00029 -0.00089 0.00061 -0.00029 2.05387 R4 2.66236 0.00033 0.00889 -0.00877 0.00004 2.66240 R5 2.06093 -0.00062 0.00079 -0.00369 -0.00290 2.05803 R6 2.63079 0.00699 -0.00449 0.01157 0.00578 2.63657 R7 2.83228 0.00230 -0.02132 0.00885 -0.01346 2.81882 R8 2.66452 0.00159 0.01039 -0.00604 0.00432 2.66885 R9 2.83543 -0.00634 -0.02853 -0.01061 -0.03948 2.79595 R10 2.64509 -0.00690 0.00424 -0.01859 -0.01428 2.63082 R11 2.05866 -0.00048 0.00075 -0.00327 -0.00252 2.05614 R12 2.05493 0.00042 -0.00065 0.00100 0.00035 2.05528 R13 2.09166 0.00167 -0.00584 0.00810 0.00226 2.09393 R14 2.70970 -0.00682 -0.02271 -0.01055 -0.03301 2.67669 R15 2.09271 0.00049 -0.00640 0.00441 -0.00199 2.09072 R16 2.12345 -0.00491 -0.02088 -0.00840 -0.02928 2.09416 R17 3.39494 0.01481 0.04432 0.02061 0.06580 3.46074 R18 2.12176 -0.00452 -0.01869 -0.00802 -0.02671 2.09505 R19 2.70511 0.01986 0.00936 0.03296 0.04232 2.74744 R20 3.04972 0.00707 0.02405 0.01112 0.03623 3.08594 A1 2.08520 0.00137 0.00021 0.00183 0.00197 2.08717 A2 2.09805 -0.00077 -0.00287 -0.00074 -0.00357 2.09448 A3 2.09992 -0.00061 0.00265 -0.00107 0.00161 2.10153 A4 2.11068 0.00016 -0.00258 0.00053 -0.00231 2.10837 A5 2.07983 0.00020 -0.00452 0.00497 0.00057 2.08041 A6 2.09267 -0.00037 0.00710 -0.00549 0.00174 2.09441 A7 2.08760 -0.00132 0.00367 -0.00133 0.00274 2.09034 A8 2.01406 0.00221 -0.00041 0.00839 0.00900 2.02306 A9 2.18101 -0.00089 -0.00336 -0.00672 -0.01153 2.16948 A10 2.08471 -0.00194 -0.00163 -0.00509 -0.00660 2.07811 A11 2.17779 -0.00196 0.00266 -0.00735 -0.00547 2.17232 A12 2.02026 0.00388 -0.00113 0.01235 0.01182 2.03208 A13 2.10879 0.00033 -0.00121 0.00196 0.00058 2.10937 A14 2.09457 -0.00038 0.00666 -0.00606 0.00068 2.09525 A15 2.07981 0.00005 -0.00545 0.00412 -0.00125 2.07856 A16 2.08925 0.00139 0.00151 0.00215 0.00363 2.09288 A17 2.09800 -0.00057 0.00202 -0.00092 0.00112 2.09912 A18 2.09593 -0.00082 -0.00353 -0.00123 -0.00475 2.09118 A19 1.96946 -0.00351 0.00235 -0.02206 -0.02000 1.94946 A20 1.98828 0.00866 0.00549 0.03379 0.03897 2.02725 A21 1.94766 -0.00120 0.00363 -0.00316 0.00094 1.94860 A22 1.78853 -0.00210 -0.01412 0.00360 -0.01033 1.77820 A23 1.90747 0.00130 0.00983 -0.00151 0.00802 1.91549 A24 1.85244 -0.00324 -0.00842 -0.01011 -0.01849 1.83395 A25 1.85050 0.00414 0.00596 0.03346 0.03885 1.88935 A26 2.05963 -0.00009 0.01088 -0.00015 0.01242 2.07205 A27 1.89502 0.00325 0.00679 0.02384 0.03005 1.92508 A28 1.98710 -0.00583 -0.01129 -0.05762 -0.07003 1.91707 A29 1.78923 0.00102 -0.00004 0.01433 0.01225 1.80149 A30 1.86212 -0.00202 -0.01264 -0.00899 -0.02237 1.83975 A31 1.79918 0.00060 -0.03583 0.00104 -0.04551 1.75367 A32 1.79333 0.00252 -0.03625 0.01944 -0.02013 1.77320 A33 2.26056 -0.00881 -0.00837 -0.07258 -0.09354 2.16702 A34 2.34305 -0.00841 0.01580 -0.03893 -0.02043 2.32262 D1 -0.00845 -0.00007 -0.00106 0.00228 0.00126 -0.00719 D2 3.12943 -0.00006 -0.00132 0.00472 0.00355 3.13298 D3 3.14045 -0.00002 -0.00035 -0.00049 -0.00088 3.13957 D4 -0.00486 -0.00001 -0.00061 0.00195 0.00141 -0.00344 D5 0.00515 0.00006 0.00089 -0.00041 0.00040 0.00555 D6 -3.13361 0.00013 0.00118 0.00017 0.00132 -3.13229 D7 3.13943 0.00001 0.00016 0.00236 0.00252 -3.14123 D8 0.00067 0.00008 0.00046 0.00295 0.00345 0.00412 D9 -0.00133 -0.00005 -0.00062 -0.00148 -0.00202 -0.00335 D10 3.10768 -0.00021 -0.00462 0.00929 0.00503 3.11270 D11 -3.13918 -0.00006 -0.00034 -0.00396 -0.00433 3.13968 D12 -0.03017 -0.00022 -0.00434 0.00681 0.00272 -0.02746 D13 0.01417 0.00016 0.00240 -0.00119 0.00104 0.01522 D14 3.12329 -0.00037 -0.00253 -0.00461 -0.00732 3.11598 D15 -3.09150 0.00027 0.00677 -0.01337 -0.00707 -3.09857 D16 0.01762 -0.00026 0.00183 -0.01679 -0.01543 0.00219 D17 1.06634 -0.00163 0.00471 -0.03672 -0.03190 1.03444 D18 3.09636 -0.00085 -0.00808 -0.02429 -0.03301 3.06335 D19 -1.08949 0.00022 -0.01248 -0.01567 -0.02823 -1.11772 D20 -2.10983 -0.00180 0.00056 -0.02515 -0.02417 -2.13399 D21 -0.07980 -0.00102 -0.01223 -0.01273 -0.02527 -0.10508 D22 2.01753 0.00005 -0.01662 -0.00411 -0.02050 1.99703 D23 -0.01758 -0.00019 -0.00258 0.00303 0.00060 -0.01698 D24 3.12826 -0.00024 -0.00223 -0.00185 -0.00403 3.12422 D25 -3.12955 0.00039 0.00187 0.00648 0.00858 -3.12098 D26 0.01628 0.00034 0.00223 0.00160 0.00395 0.02022 D27 -2.10192 0.00511 0.02270 0.07219 0.09496 -2.00696 D28 0.14955 0.00075 0.02101 0.02284 0.04312 0.19268 D29 2.26950 0.00067 0.01735 0.03045 0.04754 2.31705 D30 1.00827 0.00450 0.01793 0.06861 0.08650 1.09477 D31 -3.02344 0.00014 0.01623 0.01926 0.03467 -2.98877 D32 -0.90349 0.00007 0.01257 0.02686 0.03909 -0.86440 D33 0.00782 0.00010 0.00093 -0.00216 -0.00126 0.00657 D34 -3.13660 0.00003 0.00064 -0.00275 -0.00217 -3.13877 D35 -3.13797 0.00016 0.00060 0.00265 0.00334 -3.13464 D36 0.00079 0.00008 0.00031 0.00206 0.00243 0.00322 D37 -0.05392 0.00135 -0.00445 0.04032 0.03684 -0.01709 D38 2.07908 0.00036 -0.00793 0.03406 0.02639 2.10548 D39 -2.20401 -0.00030 -0.00656 0.03010 0.02428 -2.17973 D40 -2.59147 0.00724 0.04432 0.06656 0.10792 -2.48355 D41 -0.21335 -0.00132 -0.02555 -0.00694 -0.02951 -0.24287 D42 -0.40554 0.00758 0.05227 0.05967 0.10829 -0.29725 D43 1.97257 -0.00098 -0.01760 -0.01384 -0.02914 1.94343 D44 1.55499 0.00464 0.03793 0.04238 0.07782 1.63281 D45 -2.35008 -0.00392 -0.03194 -0.03112 -0.05961 -2.40969 D46 0.18619 -0.00073 0.02000 -0.03044 -0.01336 0.17283 D47 2.26631 -0.00348 -0.09560 -0.06032 -0.15054 2.11578 Item Value Threshold Converged? Maximum Force 0.019861 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.166947 0.001800 NO RMS Displacement 0.036967 0.001200 NO Predicted change in Energy=-5.232254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481879 -1.487365 0.007565 2 6 0 -4.089961 -1.470787 0.003735 3 6 0 -3.383058 -0.252284 -0.018273 4 6 0 -4.083124 0.954376 -0.040547 5 6 0 -5.495062 0.928917 -0.021780 6 6 0 -6.187265 -0.278805 -0.001920 7 1 0 -1.506162 -0.942471 -0.840319 8 1 0 -6.014102 -2.434873 0.022730 9 1 0 -3.547351 -2.414918 0.019355 10 6 0 -1.895805 -0.360729 0.018486 11 6 0 -3.448421 2.290855 -0.033483 12 1 0 -6.056846 1.860731 -0.022343 13 1 0 -7.274809 -0.278654 0.009691 14 1 0 -3.722496 2.800254 0.911750 15 16 0 -1.640514 2.407896 -0.301045 16 8 0 -1.306171 3.483061 0.618739 17 8 0 -1.178036 0.854364 -0.102618 18 1 0 -1.542684 -0.810407 0.965654 19 1 0 -3.903714 2.936967 -0.810887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392022 0.000000 3 C 2.435394 1.408882 0.000000 4 C 2.814415 2.425578 1.395212 0.000000 5 C 2.416497 2.780925 2.419878 1.412292 0.000000 6 C 1.399385 2.412372 2.804380 2.439187 1.392168 7 H 4.101481 2.769037 2.162142 3.298242 4.481454 8 H 1.086859 2.152241 3.418738 3.901242 3.403890 9 H 2.145435 1.089060 2.169192 3.412152 3.869949 10 C 3.758903 2.459017 1.491654 2.552911 3.823540 11 C 4.290872 3.816138 2.544024 1.479551 2.458404 12 H 3.397239 3.868893 3.407930 2.171955 1.088062 13 H 2.162311 3.400658 3.891941 3.421950 2.150981 14 H 4.721934 4.381931 3.209073 2.108124 2.741418 15 S 5.479451 4.597485 3.192644 2.854282 4.137984 16 O 6.520368 5.715621 4.321115 3.813184 4.947799 17 O 4.900908 3.727861 2.468583 2.907472 4.318426 18 H 4.110166 2.801787 2.160229 3.252804 4.429623 19 H 4.768143 4.486267 3.327257 2.134544 2.680922 6 7 8 9 10 6 C 0.000000 7 H 4.801676 0.000000 8 H 2.163152 4.826349 0.000000 9 H 3.395965 2.659622 2.466834 0.000000 10 C 4.292290 1.108058 4.611123 2.635772 0.000000 11 C 3.755717 3.857170 5.377582 4.707109 3.073145 12 H 2.143604 5.407010 4.296054 4.957870 4.717077 13 H 1.087607 5.868600 2.497766 4.296238 5.379637 14 H 4.048516 4.689337 5.783457 5.293870 3.758529 15 S 5.289686 3.396149 6.533415 5.195981 2.798671 16 O 6.193700 4.664138 7.585630 6.337846 3.934806 17 O 5.136787 1.969895 5.849985 4.039398 1.416443 18 H 4.773985 1.811164 4.849905 2.736535 1.106360 19 H 4.026192 4.560610 5.831408 5.427611 3.948969 11 12 13 14 15 11 C 0.000000 12 H 2.643673 0.000000 13 H 4.609282 2.461997 0.000000 14 H 1.108183 2.684106 4.786681 0.000000 15 S 1.831343 4.458817 6.249752 2.441202 0.000000 16 O 2.536924 5.060815 7.081389 2.527984 1.453880 17 O 2.687552 4.982169 6.202176 3.360016 1.633010 18 H 3.774644 5.337487 5.835571 4.217980 3.459996 19 H 1.108652 2.532994 4.730523 1.737530 2.379481 16 17 18 19 16 O 0.000000 17 O 2.728887 0.000000 18 H 4.313948 2.011376 0.000000 19 H 3.014843 3.502599 4.772145 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 -3.239654 0.319051 -0.060517 2 6 0 -2.171242 1.211312 -0.070151 3 6 0 -0.842294 0.746020 -0.021665 4 6 0 -0.590161 -0.624797 0.040828 5 6 0 -1.679404 -1.523735 0.035486 6 6 0 -2.990195 -1.057018 -0.010703 7 1 0 0.126812 2.512701 0.762255 8 1 0 -4.259792 0.692267 -0.096446 9 1 0 -2.372447 2.280590 -0.117189 10 6 0 0.217713 1.794083 -0.076266 11 6 0 0.760906 -1.227410 0.064225 12 1 0 -1.500619 -2.596535 0.067327 13 1 0 -3.816369 -1.764354 -0.011430 14 1 0 0.893494 -1.818339 -0.863835 15 16 0 2.207998 -0.133820 0.316818 16 8 0 3.170385 -0.758246 -0.576307 17 8 0 1.551679 1.341163 0.071070 18 1 0 0.203513 2.339139 -1.038941 19 1 0 0.826900 -1.992713 0.863640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3655540 0.6711730 0.5362154 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9503428862 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001456 -0.000460 0.003312 Ang= -0.42 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) = -0.635769877192E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 0.9982 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 0.001725051 -0.001403021 0.000024801 2 6 -0.002385970 -0.000783718 -0.000771513 3 6 -0.002363746 -0.005300237 0.001290820 4 6 -0.002612295 0.001327692 0.000788062 5 6 -0.002436510 -0.002674325 -0.001471019 6 6 -0.000333935 0.002458710 -0.000026932 7 1 0.000355294 -0.003618572 -0.001784998 8 1 -0.000840873 -0.000457613 0.000036509 9 1 0.000830114 -0.000033158 0.000035456 10 6 0.000675156 0.005463570 0.002880835 11 6 -0.005196618 0.001215984 -0.004801979 12 1 0.000483760 0.000936387 -0.000040850 13 1 -0.000862107 -0.000528863 0.000031045 14 1 0.003028841 0.002524583 0.003669236 15 16 -0.009381738 0.003680359 -0.006384877 16 8 0.005682183 -0.003675478 0.006633585 17 8 0.014142830 0.001045876 -0.001188456 18 1 0.000221204 -0.001120553 0.002561468 19 1 -0.000730641 0.000942378 -0.001481193 ------------------------------------------------------------------- Cartesian Forces: Max 0.014142830 RMS 0.003411176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009462863 RMS 0.002456723 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= -6.35D-03 DEPred=-5.23D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.4000D+00 1.0548D+00 Trust test= 1.21D+00 RLast= 3.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01697 0.01816 0.01830 0.01980 0.02017 Eigenvalues --- 0.02103 0.02120 0.02151 0.02202 0.02292 Eigenvalues --- 0.04378 0.04688 0.05925 0.06596 0.07787 Eigenvalues --- 0.08240 0.12140 0.12601 0.12854 0.13108 Eigenvalues --- 0.16000 0.16000 0.16005 0.16035 0.16860 Eigenvalues --- 0.21999 0.22125 0.22561 0.23671 0.24444 Eigenvalues --- 0.24777 0.33651 0.33670 0.33685 0.33708 Eigenvalues --- 0.36701 0.37227 0.37233 0.37872 0.39467 Eigenvalues --- 0.39763 0.40393 0.41188 0.42552 0.45321 Eigenvalues --- 0.46045 0.48447 0.49994 0.51979 0.56540 Eigenvalues --- 1.13813 RFO step: Lambda=-3.56880130D-03 EMin= 1.69670147D-02 Quartic linear search produced a step of 0.48295. Iteration 1 RMS(Cart)= 0.04265127 RMS(Int)= 0.00243438 Iteration 2 RMS(Cart)= 0.00224312 RMS(Int)= 0.00073270 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00073269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 0.00032 -0.00623 0.00396 -0.00222 2.62832 R2 2.64445 0.00217 -0.00020 0.00718 0.00707 2.65152 R3 2.05387 0.00081 -0.00014 0.00321 0.00307 2.05694 R4 2.66240 0.00168 0.00002 0.00552 0.00550 2.66790 R5 2.05803 0.00044 -0.00140 0.00256 0.00116 2.05919 R6 2.63657 0.00517 0.00279 0.00947 0.01191 2.64848 R7 2.81882 0.00752 -0.00650 0.01437 0.00776 2.82658 R8 2.66885 0.00195 0.00209 0.00571 0.00775 2.67660 R9 2.79595 0.00431 -0.01907 0.00675 -0.01251 2.78343 R10 2.63082 -0.00011 -0.00689 0.00336 -0.00350 2.62732 R11 2.05614 0.00055 -0.00122 0.00290 0.00168 2.05782 R12 2.05528 0.00086 0.00017 0.00339 0.00356 2.05884 R13 2.09393 0.00341 0.00109 0.00872 0.00981 2.10374 R14 2.67669 0.00472 -0.01594 0.00808 -0.00770 2.66899 R15 2.09072 0.00272 -0.00096 0.00670 0.00574 2.09646 R16 2.09416 0.00354 -0.01414 0.00871 -0.00543 2.08873 R17 3.46074 0.00375 0.03178 0.00781 0.03967 3.50040 R18 2.09505 0.00189 -0.01290 0.00266 -0.01024 2.08481 R19 2.74744 0.00279 0.02044 -0.00101 0.01943 2.76687 R20 3.08594 0.00274 0.01750 0.00581 0.02358 3.10952 A1 2.08717 0.00036 0.00095 -0.00011 0.00085 2.08802 A2 2.09448 0.00034 -0.00172 0.00399 0.00226 2.09674 A3 2.10153 -0.00070 0.00078 -0.00387 -0.00310 2.09843 A4 2.10837 0.00057 -0.00111 0.00247 0.00125 2.10962 A5 2.08041 0.00044 0.00028 0.00369 0.00402 2.08443 A6 2.09441 -0.00101 0.00084 -0.00617 -0.00527 2.08914 A7 2.09034 -0.00105 0.00132 -0.00267 -0.00129 2.08905 A8 2.02306 0.00063 0.00435 0.00041 0.00523 2.02829 A9 2.16948 0.00043 -0.00557 0.00251 -0.00370 2.16578 A10 2.07811 -0.00048 -0.00319 -0.00040 -0.00342 2.07469 A11 2.17232 -0.00168 -0.00264 -0.00592 -0.00927 2.16306 A12 2.03208 0.00215 0.00571 0.00628 0.01249 2.04456 A13 2.10937 0.00047 0.00028 0.00206 0.00220 2.11157 A14 2.09525 -0.00116 0.00033 -0.00802 -0.00762 2.08763 A15 2.07856 0.00069 -0.00061 0.00595 0.00541 2.08397 A16 2.09288 0.00013 0.00175 -0.00123 0.00052 2.09339 A17 2.09912 -0.00061 0.00054 -0.00362 -0.00308 2.09604 A18 2.09118 0.00048 -0.00229 0.00484 0.00255 2.09374 A19 1.94946 -0.00274 -0.00966 -0.01735 -0.02715 1.92231 A20 2.02725 0.00394 0.01882 0.01984 0.03825 2.06550 A21 1.94860 -0.00058 0.00046 -0.00744 -0.00698 1.94162 A22 1.77820 0.00000 -0.00499 0.00778 0.00260 1.78080 A23 1.91549 0.00012 0.00387 -0.00495 -0.00142 1.91407 A24 1.83395 -0.00064 -0.00893 0.00369 -0.00459 1.82936 A25 1.88935 0.00158 0.01876 0.01266 0.02999 1.91935 A26 2.07205 -0.00152 0.00600 -0.01050 -0.00420 2.06785 A27 1.92508 0.00193 0.01451 0.01057 0.02524 1.95031 A28 1.91707 -0.00233 -0.03382 -0.02538 -0.05944 1.85763 A29 1.80149 0.00048 0.00592 0.01092 0.01500 1.81648 A30 1.83975 0.00009 -0.01080 0.00447 -0.00651 1.83324 A31 1.75367 0.00347 -0.02198 0.02618 0.00027 1.75394 A32 1.77320 0.00697 -0.00972 0.03134 0.02024 1.79344 A33 2.16702 -0.00946 -0.04517 -0.07150 -0.11766 2.04936 A34 2.32262 -0.00809 -0.00987 -0.03771 -0.04739 2.27524 D1 -0.00719 0.00002 0.00061 0.00299 0.00355 -0.00364 D2 3.13298 0.00006 0.00172 0.00361 0.00550 3.13848 D3 3.13957 0.00001 -0.00043 0.00103 0.00049 3.14007 D4 -0.00344 0.00004 0.00068 0.00165 0.00244 -0.00101 D5 0.00555 -0.00004 0.00019 -0.00357 -0.00352 0.00203 D6 -3.13229 0.00002 0.00064 -0.00247 -0.00182 -3.13410 D7 -3.14123 -0.00003 0.00122 -0.00158 -0.00044 3.14151 D8 0.00412 0.00004 0.00167 -0.00048 0.00126 0.00538 D9 -0.00335 0.00001 -0.00097 0.00268 0.00198 -0.00137 D10 3.11270 0.00022 0.00243 0.01288 0.01574 3.12845 D11 3.13968 -0.00002 -0.00209 0.00206 0.00003 3.13970 D12 -0.02746 0.00019 0.00131 0.01226 0.01379 -0.01367 D13 0.01522 -0.00002 0.00050 -0.00763 -0.00742 0.00780 D14 3.11598 -0.00041 -0.00353 -0.00854 -0.01288 3.10309 D15 -3.09857 -0.00026 -0.00342 -0.01870 -0.02247 -3.12104 D16 0.00219 -0.00064 -0.00745 -0.01960 -0.02793 -0.02574 D17 1.03444 -0.00175 -0.01541 -0.04259 -0.05805 0.97639 D18 3.06335 -0.00109 -0.01594 -0.03170 -0.04925 3.01410 D19 -1.11772 0.00054 -0.01364 -0.01787 -0.03202 -1.14974 D20 -2.13399 -0.00155 -0.01167 -0.03195 -0.04356 -2.17756 D21 -0.10508 -0.00089 -0.01220 -0.02107 -0.03477 -0.13985 D22 1.99703 0.00074 -0.00990 -0.00723 -0.01753 1.97950 D23 -0.01698 0.00000 0.00029 0.00708 0.00749 -0.00949 D24 3.12422 -0.00010 -0.00195 0.00394 0.00192 3.12614 D25 -3.12098 0.00043 0.00414 0.00818 0.01306 -3.10792 D26 0.02022 0.00034 0.00191 0.00504 0.00749 0.02771 D27 -2.00696 0.00333 0.04586 0.05766 0.10463 -1.90233 D28 0.19268 0.00030 0.02083 0.02537 0.04573 0.23841 D29 2.31705 0.00095 0.02296 0.03263 0.05565 2.37270 D30 1.09477 0.00290 0.04178 0.05665 0.09893 1.19370 D31 -2.98877 -0.00013 0.01674 0.02435 0.04003 -2.94874 D32 -0.86440 0.00052 0.01888 0.03161 0.04995 -0.81445 D33 0.00657 0.00004 -0.00061 -0.00146 -0.00199 0.00458 D34 -3.13877 -0.00003 -0.00105 -0.00258 -0.00370 3.14072 D35 -3.13464 0.00013 0.00161 0.00165 0.00357 -3.13106 D36 0.00322 0.00006 0.00117 0.00053 0.00186 0.00508 D37 -0.01709 0.00275 0.01779 0.05977 0.07792 0.06083 D38 2.10548 0.00150 0.01275 0.05461 0.06716 2.17263 D39 -2.17973 0.00141 0.01173 0.05354 0.06499 -2.11474 D40 -2.48355 0.00590 0.05212 0.05306 0.10565 -2.37790 D41 -0.24287 -0.00028 -0.01425 -0.00211 -0.01490 -0.25776 D42 -0.29725 0.00471 0.05230 0.03870 0.09072 -0.20653 D43 1.94343 -0.00147 -0.01407 -0.01648 -0.02982 1.91361 D44 1.63281 0.00430 0.03758 0.04250 0.08030 1.71312 D45 -2.40969 -0.00188 -0.02879 -0.01268 -0.04025 -2.44993 D46 0.17283 -0.00209 -0.00645 -0.04552 -0.05192 0.12091 D47 2.11578 0.00347 -0.07270 -0.02078 -0.09008 2.02570 Item Value Threshold Converged? Maximum Force 0.009463 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.210197 0.001800 NO RMS Displacement 0.043319 0.001200 NO Predicted change in Energy=-2.968886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477659 -1.493640 0.014639 2 6 0 -4.087130 -1.464329 0.019843 3 6 0 -3.388276 -0.238026 -0.010901 4 6 0 -4.102436 0.967285 -0.048842 5 6 0 -5.518158 0.923767 -0.045742 6 6 0 -6.196882 -0.289288 -0.017193 7 1 0 -1.534569 -0.963815 -0.823507 8 1 0 -6.004244 -2.446006 0.037146 9 1 0 -3.531950 -2.401557 0.047554 10 6 0 -1.895428 -0.327496 0.015663 11 6 0 -3.470979 2.297930 -0.035846 12 1 0 -6.085103 1.853376 -0.060350 13 1 0 -7.286279 -0.303323 -0.014421 14 1 0 -3.652289 2.792350 0.935950 15 16 0 -1.649406 2.414292 -0.351243 16 8 0 -1.259886 3.371829 0.685661 17 8 0 -1.149252 0.857047 -0.171073 18 1 0 -1.534559 -0.741053 0.979772 19 1 0 -3.932973 2.976786 -0.772621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390847 0.000000 3 C 2.437774 1.411794 0.000000 4 C 2.819827 2.432632 1.401513 0.000000 5 C 2.418500 2.784806 2.426391 1.416394 0.000000 6 C 1.403125 2.415190 2.809081 2.442679 1.390318 7 H 4.065853 2.734469 2.150192 3.305026 4.476255 8 H 1.088485 2.153907 3.423562 3.908302 3.405660 9 H 2.147366 1.089674 2.169084 3.418164 3.874468 10 C 3.767263 2.469001 1.495762 2.559590 3.833223 11 C 4.290142 3.812786 2.537427 1.472930 2.465637 12 H 3.402518 3.873693 3.413105 2.171695 1.088951 13 H 2.165365 3.403478 3.898552 3.428191 2.152437 14 H 4.748736 4.375803 3.185814 2.122100 2.817230 15 S 5.482821 4.596075 3.189717 2.864023 4.157191 16 O 6.474000 5.641370 4.248093 3.794920 4.965968 17 O 4.929029 3.749182 2.497612 2.957767 4.371212 18 H 4.128669 2.821385 2.161188 3.251224 4.437608 19 H 4.794845 4.513897 3.348422 2.142584 2.693706 6 7 8 9 10 6 C 0.000000 7 H 4.779361 0.000000 8 H 2.165985 4.787026 0.000000 9 H 3.401137 2.610628 2.472716 0.000000 10 C 4.301749 1.113251 4.622869 2.642149 0.000000 11 C 3.758270 3.874155 5.378447 4.700623 3.062332 12 H 2.146012 5.406139 4.301247 4.963335 4.723913 13 H 1.089492 5.845771 2.497471 4.301328 5.390989 14 H 4.108518 4.657166 5.812049 5.270711 3.696880 15 S 5.300988 3.412892 6.537428 5.186079 2.777148 16 O 6.186413 4.599005 7.535032 6.237102 3.812849 17 O 5.178448 1.972226 5.875752 4.042715 1.412370 18 H 4.789080 1.816986 4.875807 2.759688 1.109397 19 H 4.045145 4.613379 5.861106 5.455280 3.961219 11 12 13 14 15 11 C 0.000000 12 H 2.651768 0.000000 13 H 4.617737 2.469066 0.000000 14 H 1.105311 2.791571 4.867472 0.000000 15 S 1.852334 4.480474 6.266835 2.410670 0.000000 16 O 2.561789 5.113213 7.093256 2.474274 1.464163 17 O 2.735845 5.036621 6.247728 3.352028 1.645488 18 H 3.743878 5.340446 5.853402 4.119664 3.426513 19 H 1.103232 2.530028 4.751699 1.741268 2.389275 16 17 18 19 16 O 0.000000 17 O 2.659016 0.000000 18 H 4.132523 2.006696 0.000000 19 H 3.070511 3.550247 4.758739 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 -3.232834 0.368695 -0.071015 2 6 0 -2.144686 1.234760 -0.088933 3 6 0 -0.823700 0.739530 -0.035019 4 6 0 -0.602855 -0.642481 0.039228 5 6 0 -1.719391 -1.513933 0.048742 6 6 0 -3.016446 -1.015966 -0.002850 7 1 0 0.131345 2.502467 0.741685 8 1 0 -4.246319 0.763658 -0.111673 9 1 0 -2.316531 2.309343 -0.144874 10 6 0 0.267392 1.761762 -0.078178 11 6 0 0.733347 -1.262085 0.052615 12 1 0 -1.561356 -2.590506 0.091511 13 1 0 -3.863184 -1.701511 0.004560 14 1 0 0.917863 -1.782265 -0.905026 15 16 0 2.206003 -0.179447 0.353148 16 8 0 3.126044 -0.692414 -0.663790 17 8 0 1.596803 1.332769 0.130199 18 1 0 0.288472 2.286254 -1.055535 19 1 0 0.805921 -2.060813 0.810168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3578301 0.6696258 0.5379761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7351545985 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005258 -0.000110 0.005761 Ang= -0.89 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) = -0.673218138814E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9980 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 0.000138302 0.000561251 -0.000098530 2 6 0.000051918 0.001623910 -0.000818350 3 6 -0.004182392 0.001336222 0.000522280 4 6 -0.003656468 -0.006885739 0.001194696 5 6 0.001762776 -0.000726598 -0.001025041 6 6 0.000291813 -0.000279811 0.000082393 7 1 0.001107229 -0.002293431 -0.000136794 8 1 -0.000274559 0.000304162 0.000085542 9 1 0.000358204 0.000106062 0.000128351 10 6 -0.001268214 -0.002470416 0.002498043 11 6 0.008094712 0.004402540 -0.004998533 12 1 0.000468792 0.000343958 -0.000134703 13 1 0.000205962 -0.000426029 -0.000045921 14 1 -0.001090829 0.001507911 0.005062144 15 16 -0.011168528 0.005565902 0.002693093 16 8 0.003116305 -0.006410468 -0.000774946 17 8 0.008663153 0.003561626 -0.003693594 18 1 -0.000222385 -0.000764340 0.001792177 19 1 -0.002395791 0.000943287 -0.002332307 ------------------------------------------------------------------- Cartesian Forces: Max 0.011168528 RMS 0.003196183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186148 RMS 0.001853341 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 6 7 DE= -3.74D-03 DEPred=-2.97D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4000D+00 1.0596D+00 Trust test= 1.26D+00 RLast= 3.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01292 0.01815 0.01835 0.01916 0.02019 Eigenvalues --- 0.02036 0.02122 0.02153 0.02202 0.02291 Eigenvalues --- 0.04349 0.04866 0.06049 0.06553 0.07821 Eigenvalues --- 0.08122 0.12536 0.12571 0.12774 0.13409 Eigenvalues --- 0.14568 0.16000 0.16001 0.16008 0.16060 Eigenvalues --- 0.21999 0.22478 0.22612 0.23697 0.24394 Eigenvalues --- 0.24725 0.33651 0.33683 0.33689 0.33718 Eigenvalues --- 0.36919 0.37218 0.37235 0.37856 0.39461 Eigenvalues --- 0.39766 0.40621 0.41089 0.42781 0.44178 Eigenvalues --- 0.46192 0.48450 0.50564 0.51969 0.57177 Eigenvalues --- 1.14365 RFO step: Lambda=-1.95315189D-03 EMin= 1.29232323D-02 Quartic linear search produced a step of 0.63065. Iteration 1 RMS(Cart)= 0.04820727 RMS(Int)= 0.00277098 Iteration 2 RMS(Cart)= 0.00265229 RMS(Int)= 0.00072541 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00072539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62832 -0.00042 -0.00140 -0.00297 -0.00427 2.62405 R2 2.65152 -0.00130 0.00446 -0.00600 -0.00135 2.65017 R3 2.05694 -0.00013 0.00194 -0.00134 0.00060 2.05754 R4 2.66790 -0.00166 0.00347 -0.00649 -0.00311 2.66479 R5 2.05919 0.00009 0.00073 0.00003 0.00076 2.05995 R6 2.64848 -0.00117 0.00751 -0.00721 0.00021 2.64868 R7 2.82658 0.00365 0.00490 0.00412 0.00903 2.83561 R8 2.67660 -0.00217 0.00489 -0.00831 -0.00352 2.67308 R9 2.78343 0.00531 -0.00789 0.00997 0.00220 2.78563 R10 2.62732 -0.00038 -0.00220 -0.00273 -0.00485 2.62247 R11 2.05782 0.00005 0.00106 -0.00024 0.00082 2.05864 R12 2.05884 -0.00020 0.00225 -0.00168 0.00057 2.05941 R13 2.10374 0.00177 0.00619 0.00270 0.00889 2.11263 R14 2.66899 0.00611 -0.00485 0.01150 0.00668 2.67568 R15 2.09646 0.00177 0.00362 0.00309 0.00672 2.10317 R16 2.08873 0.00530 -0.00342 0.01405 0.01063 2.09936 R17 3.50040 -0.00363 0.02502 -0.00958 0.01529 3.51570 R18 2.08481 0.00314 -0.00646 0.00708 0.00062 2.08543 R19 2.76687 -0.00391 0.01225 -0.00544 0.00681 2.77368 R20 3.10952 0.00207 0.01487 0.00031 0.01511 3.12464 A1 2.08802 -0.00017 0.00054 -0.00024 0.00034 2.08836 A2 2.09674 0.00048 0.00143 0.00238 0.00377 2.10051 A3 2.09843 -0.00031 -0.00195 -0.00213 -0.00411 2.09431 A4 2.10962 0.00037 0.00079 0.00120 0.00176 2.11138 A5 2.08443 0.00018 0.00254 0.00081 0.00346 2.08789 A6 2.08914 -0.00056 -0.00332 -0.00201 -0.00523 2.08391 A7 2.08905 -0.00044 -0.00081 -0.00200 -0.00273 2.08632 A8 2.02829 -0.00138 0.00330 -0.00687 -0.00273 2.02556 A9 2.16578 0.00182 -0.00233 0.00891 0.00553 2.17131 A10 2.07469 0.00045 -0.00216 0.00265 0.00064 2.07533 A11 2.16306 0.00005 -0.00584 0.00007 -0.00678 2.15627 A12 2.04456 -0.00051 0.00787 -0.00260 0.00610 2.05066 A13 2.11157 0.00020 0.00139 0.00006 0.00119 2.11276 A14 2.08763 -0.00070 -0.00481 -0.00307 -0.00776 2.07987 A15 2.08397 0.00050 0.00341 0.00301 0.00653 2.09050 A16 2.09339 -0.00041 0.00033 -0.00158 -0.00122 2.09217 A17 2.09604 -0.00023 -0.00194 -0.00179 -0.00375 2.09229 A18 2.09374 0.00064 0.00161 0.00338 0.00497 2.09870 A19 1.92231 -0.00024 -0.01712 0.00341 -0.01308 1.90923 A20 2.06550 -0.00082 0.02412 -0.00474 0.01780 2.08330 A21 1.94162 0.00014 -0.00440 -0.00293 -0.00767 1.93394 A22 1.78080 0.00036 0.00164 0.00006 0.00121 1.78202 A23 1.91407 -0.00055 -0.00090 -0.00495 -0.00624 1.90782 A24 1.82936 0.00113 -0.00290 0.00916 0.00785 1.83721 A25 1.91935 -0.00111 0.01892 -0.00967 0.00784 1.92718 A26 2.06785 -0.00191 -0.00265 -0.01487 -0.01794 2.04991 A27 1.95031 0.00040 0.01592 -0.00599 0.01054 1.96086 A28 1.85763 0.00160 -0.03749 0.01891 -0.01872 1.83891 A29 1.81648 0.00030 0.00946 0.00502 0.01377 1.83026 A30 1.83324 0.00111 -0.00410 0.01052 0.00678 1.84003 A31 1.75394 0.00397 0.00017 0.03089 0.03132 1.78526 A32 1.79344 0.00481 0.01276 0.02077 0.03244 1.82589 A33 2.04936 -0.00619 -0.07420 -0.04151 -0.11461 1.93475 A34 2.27524 -0.00408 -0.02988 -0.01601 -0.04720 2.22804 D1 -0.00364 0.00004 0.00224 0.00207 0.00419 0.00055 D2 3.13848 0.00005 0.00347 0.00193 0.00559 -3.13912 D3 3.14007 0.00002 0.00031 0.00101 0.00112 3.14118 D4 -0.00101 0.00004 0.00154 0.00086 0.00252 0.00151 D5 0.00203 -0.00009 -0.00222 -0.00530 -0.00774 -0.00571 D6 -3.13410 -0.00005 -0.00115 -0.00517 -0.00627 -3.14038 D7 3.14151 -0.00007 -0.00028 -0.00422 -0.00467 3.13684 D8 0.00538 -0.00004 0.00080 -0.00409 -0.00320 0.00217 D9 -0.00137 0.00008 0.00125 0.00716 0.00891 0.00754 D10 3.12845 0.00027 0.00993 0.01055 0.02093 -3.13381 D11 3.13970 0.00007 0.00002 0.00730 0.00751 -3.13597 D12 -0.01367 0.00026 0.00870 0.01069 0.01953 0.00586 D13 0.00780 -0.00015 -0.00468 -0.01288 -0.01809 -0.01029 D14 3.10309 -0.00039 -0.00812 -0.00958 -0.01908 3.08402 D15 -3.12104 -0.00033 -0.01417 -0.01643 -0.03111 3.13104 D16 -0.02574 -0.00057 -0.01762 -0.01314 -0.03210 -0.05784 D17 0.97639 -0.00088 -0.03661 -0.03601 -0.07305 0.90334 D18 3.01410 -0.00114 -0.03106 -0.03648 -0.06976 2.94434 D19 -1.14974 -0.00011 -0.02019 -0.03010 -0.05148 -1.20122 D20 -2.17756 -0.00070 -0.02747 -0.03254 -0.06044 -2.23800 D21 -0.13985 -0.00096 -0.02193 -0.03301 -0.05716 -0.19700 D22 1.97950 0.00007 -0.01106 -0.02664 -0.03888 1.94063 D23 -0.00949 0.00010 0.00472 0.00979 0.01474 0.00525 D24 3.12614 0.00005 0.00121 0.00923 0.01037 3.13651 D25 -3.10792 0.00031 0.00824 0.00665 0.01600 -3.09192 D26 0.02771 0.00027 0.00472 0.00609 0.01164 0.03935 D27 -1.90233 0.00100 0.06598 0.02215 0.08916 -1.81318 D28 0.23841 0.00073 0.02884 0.02816 0.05665 0.29506 D29 2.37270 0.00107 0.03510 0.02541 0.06081 2.43351 D30 1.19370 0.00078 0.06239 0.02552 0.08805 1.28175 D31 -2.94874 0.00051 0.02524 0.03153 0.05555 -2.89320 D32 -0.81445 0.00086 0.03150 0.02878 0.05971 -0.75475 D33 0.00458 0.00002 -0.00126 -0.00068 -0.00178 0.00280 D34 3.14072 -0.00002 -0.00234 -0.00082 -0.00327 3.13744 D35 -3.13106 0.00007 0.00225 -0.00010 0.00266 -3.12840 D36 0.00508 0.00003 0.00117 -0.00025 0.00117 0.00624 D37 0.06083 0.00241 0.04914 0.06416 0.11228 0.17311 D38 2.17263 0.00191 0.04235 0.06582 0.10676 2.27940 D39 -2.11474 0.00185 0.04099 0.06368 0.10319 -2.01155 D40 -2.37790 0.00349 0.06663 0.02099 0.08842 -2.28948 D41 -0.25776 -0.00001 -0.00940 -0.00497 -0.01277 -0.27053 D42 -0.20653 0.00196 0.05722 0.01334 0.07074 -0.13579 D43 1.91361 -0.00154 -0.01881 -0.01262 -0.03045 1.88316 D44 1.71312 0.00338 0.05064 0.03070 0.08140 1.79452 D45 -2.44993 -0.00012 -0.02538 0.00473 -0.01979 -2.46972 D46 0.12091 -0.00165 -0.03274 -0.04206 -0.07327 0.04764 D47 2.02570 0.00354 -0.05681 -0.00931 -0.06598 1.95971 Item Value Threshold Converged? Maximum Force 0.006186 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.244987 0.001800 NO RMS Displacement 0.049058 0.001200 NO Predicted change in Energy=-1.839076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.469111 -1.493593 0.017495 2 6 0 -4.081349 -1.449634 0.036325 3 6 0 -3.393680 -0.219091 -0.001022 4 6 0 -4.121304 0.977915 -0.048808 5 6 0 -5.534421 0.918708 -0.071081 6 6 0 -6.200463 -0.298372 -0.040149 7 1 0 -1.553861 -1.000969 -0.787857 8 1 0 -5.989708 -2.449437 0.046320 9 1 0 -3.513278 -2.379022 0.078792 10 6 0 -1.895428 -0.300600 0.013788 11 6 0 -3.496481 2.312714 -0.019571 12 1 0 -6.104256 1.846609 -0.103389 13 1 0 -7.289750 -0.328550 -0.053949 14 1 0 -3.616041 2.774749 0.983626 15 16 0 -1.677599 2.416692 -0.396463 16 8 0 -1.176267 3.242188 0.708779 17 8 0 -1.134153 0.860816 -0.262556 18 1 0 -1.528967 -0.663337 1.000089 19 1 0 -3.981340 3.018343 -0.715879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388585 0.000000 3 C 2.435593 1.410149 0.000000 4 C 2.815907 2.429370 1.401622 0.000000 5 C 2.414810 2.780647 2.425339 1.414533 0.000000 6 C 1.402409 2.412861 2.808176 2.439649 1.387751 7 H 4.027462 2.696066 2.148342 3.324746 4.477029 8 H 1.088802 2.154424 3.422872 3.904706 3.400804 9 H 2.147796 1.090079 2.164712 3.413943 3.870725 10 C 3.767553 2.469623 1.500540 2.567692 3.838774 11 C 4.287262 3.807946 2.533959 1.474092 2.469637 12 H 3.402201 3.869998 3.409519 2.165573 1.089383 13 H 2.162673 3.399826 3.897967 3.427233 2.153398 14 H 4.752475 4.354228 3.159439 2.133031 2.870101 15 S 5.462348 4.573160 3.169962 2.857033 4.150290 16 O 6.429152 5.559216 4.171473 3.791321 5.000025 17 O 4.941005 3.756790 2.517947 2.997077 4.404813 18 H 4.144821 2.839323 2.162575 3.242545 4.437785 19 H 4.807168 4.531956 3.367098 2.151260 2.690036 6 7 8 9 10 6 C 0.000000 7 H 4.758531 0.000000 8 H 2.163094 4.740322 0.000000 9 H 3.400620 2.547435 2.477644 0.000000 10 C 4.305374 1.117954 4.624034 2.634673 0.000000 11 C 3.758951 3.917209 5.375743 4.692798 3.064945 12 H 2.148069 5.411403 4.300180 4.960072 4.726359 13 H 1.089792 5.821614 2.489643 4.299279 5.394819 14 H 4.143842 4.652611 5.814204 5.233608 3.654978 15 S 5.287233 3.442224 6.516867 5.156981 2.756706 16 O 6.191850 4.515183 7.483493 6.120172 3.681242 17 O 5.201988 1.979479 5.884692 4.034018 1.415907 18 H 4.799809 1.819716 4.898779 2.780261 1.112951 19 H 4.047434 4.696031 5.874616 5.475595 3.987333 11 12 13 14 15 11 C 0.000000 12 H 2.650428 0.000000 13 H 4.622375 2.477733 0.000000 14 H 1.110934 2.869539 4.919671 0.000000 15 S 1.860427 4.472826 6.256989 2.406327 0.000000 16 O 2.603422 5.185782 7.120857 2.499308 1.467766 17 O 2.783459 5.069422 6.272917 3.372815 1.653486 18 H 3.710484 5.333925 5.865978 4.022013 3.385118 19 H 1.103561 2.500975 4.752412 1.755306 2.402339 16 17 18 19 16 O 0.000000 17 O 2.572197 0.000000 18 H 3.932223 2.018215 0.000000 19 H 3.154076 3.600959 4.744834 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 -3.216719 0.419394 -0.073930 2 6 0 -2.108369 1.255338 -0.104383 3 6 0 -0.801049 0.729429 -0.050973 4 6 0 -0.616943 -0.657974 0.024934 5 6 0 -1.754620 -1.497885 0.058781 6 6 0 -3.036680 -0.968764 0.011835 7 1 0 0.137732 2.507742 0.705113 8 1 0 -4.221642 0.836413 -0.115353 9 1 0 -2.248858 2.334410 -0.168712 10 6 0 0.314614 1.732442 -0.080663 11 6 0 0.707132 -1.305784 0.014219 12 1 0 -1.616393 -2.577105 0.112941 13 1 0 -3.903931 -1.628303 0.034836 14 1 0 0.908258 -1.760235 -0.979360 15 16 0 2.187134 -0.238338 0.376633 16 8 0 3.100228 -0.588280 -0.717962 17 8 0 1.634844 1.311227 0.209788 18 1 0 0.376728 2.225315 -1.076594 19 1 0 0.769194 -2.145586 0.727470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3634145 0.6710332 0.5417530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8512029317 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007947 0.000302 0.005715 Ang= -1.12 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) = -0.695457959807E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9980 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 -0.001649263 -0.000691650 -0.000111612 2 6 0.002105196 -0.000147711 -0.000751063 3 6 -0.000312938 0.003929944 -0.000696182 4 6 -0.000923855 -0.005117949 0.000897903 5 6 0.001684677 0.002619623 -0.000495567 6 6 -0.001634553 -0.001446037 0.000153370 7 1 0.001287387 -0.000196329 0.001390268 8 1 0.000058300 0.000088034 0.000109395 9 1 -0.000053207 -0.000279436 0.000122813 10 6 -0.000662722 -0.005368016 0.003003735 11 6 0.013235368 0.004613979 -0.002066230 12 1 -0.000175778 0.000000901 -0.000135883 13 1 0.000224308 -0.000000466 -0.000100571 14 1 -0.002170956 -0.000224392 0.002258649 15 16 -0.008262980 0.006539639 0.006610247 16 8 -0.001047145 -0.003880403 -0.003742704 17 8 0.000439832 -0.001132506 -0.005515080 18 1 -0.000431214 0.000608365 0.000306479 19 1 -0.001710455 0.000084410 -0.001237967 ------------------------------------------------------------------- Cartesian Forces: Max 0.013235368 RMS 0.003082157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008381423 RMS 0.001433797 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 7 8 DE= -2.22D-03 DEPred=-1.84D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1259D+00 Trust test= 1.21D+00 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01817 0.01843 0.01908 0.02021 Eigenvalues --- 0.02030 0.02124 0.02154 0.02204 0.02291 Eigenvalues --- 0.04457 0.05055 0.06444 0.06708 0.07863 Eigenvalues --- 0.08148 0.12131 0.12793 0.13059 0.13131 Eigenvalues --- 0.14656 0.16000 0.16001 0.16009 0.16069 Eigenvalues --- 0.22000 0.22450 0.22857 0.23855 0.24191 Eigenvalues --- 0.24682 0.33651 0.33682 0.33685 0.33718 Eigenvalues --- 0.36682 0.37209 0.37231 0.37836 0.39433 Eigenvalues --- 0.39754 0.40543 0.41053 0.42655 0.43049 Eigenvalues --- 0.46296 0.48368 0.48518 0.53031 0.57771 Eigenvalues --- 1.14988 RFO step: Lambda=-1.10656714D-03 EMin= 9.08991380D-03 Quartic linear search produced a step of 0.40198. Iteration 1 RMS(Cart)= 0.03704690 RMS(Int)= 0.00142826 Iteration 2 RMS(Cart)= 0.00147981 RMS(Int)= 0.00047002 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00047002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 0.00179 -0.00172 0.00431 0.00267 2.62671 R2 2.65017 0.00035 -0.00054 0.00287 0.00251 2.65268 R3 2.05754 -0.00010 0.00024 0.00010 0.00034 2.05788 R4 2.66479 0.00049 -0.00125 0.00296 0.00161 2.66640 R5 2.05995 0.00022 0.00031 0.00096 0.00127 2.06122 R6 2.64868 -0.00096 0.00008 -0.00003 -0.00005 2.64864 R7 2.83561 -0.00024 0.00363 0.00003 0.00349 2.83910 R8 2.67308 -0.00031 -0.00141 0.00067 -0.00082 2.67226 R9 2.78563 0.00351 0.00088 0.00868 0.00984 2.79547 R10 2.62247 0.00212 -0.00195 0.00490 0.00305 2.62552 R11 2.05864 0.00010 0.00033 0.00057 0.00090 2.05953 R12 2.05941 -0.00022 0.00023 -0.00033 -0.00010 2.05930 R13 2.11263 -0.00048 0.00357 -0.00198 0.00159 2.11422 R14 2.67568 0.00256 0.00269 0.00555 0.00806 2.68374 R15 2.10317 -0.00007 0.00270 -0.00077 0.00193 2.10511 R16 2.09936 0.00218 0.00427 0.00522 0.00949 2.10885 R17 3.51570 -0.00838 0.00615 -0.01381 -0.00757 3.50813 R18 2.08543 0.00159 0.00025 0.00392 0.00417 2.08960 R19 2.77368 -0.00536 0.00274 -0.00939 -0.00666 2.76702 R20 3.12464 0.00371 0.00608 0.00148 0.00743 3.13207 A1 2.08836 -0.00032 0.00014 -0.00021 -0.00004 2.08832 A2 2.10051 0.00015 0.00152 -0.00018 0.00132 2.10183 A3 2.09431 0.00017 -0.00165 0.00039 -0.00129 2.09303 A4 2.11138 -0.00001 0.00071 -0.00030 0.00016 2.11154 A5 2.08789 -0.00019 0.00139 -0.00141 0.00011 2.08800 A6 2.08391 0.00020 -0.00210 0.00171 -0.00026 2.08365 A7 2.08632 0.00017 -0.00110 -0.00034 -0.00125 2.08506 A8 2.02556 -0.00115 -0.00110 -0.00237 -0.00253 2.02303 A9 2.17131 0.00098 0.00222 0.00271 0.00378 2.17509 A10 2.07533 0.00054 0.00026 0.00206 0.00235 2.07768 A11 2.15627 0.00101 -0.00273 0.00121 -0.00227 2.15400 A12 2.05066 -0.00155 0.00245 -0.00321 -0.00005 2.05061 A13 2.11276 -0.00003 0.00048 -0.00080 -0.00053 2.11223 A14 2.07987 0.00017 -0.00312 0.00184 -0.00117 2.07870 A15 2.09050 -0.00014 0.00263 -0.00103 0.00170 2.09220 A16 2.09217 -0.00034 -0.00049 -0.00049 -0.00093 2.09125 A17 2.09229 0.00017 -0.00151 0.00046 -0.00107 2.09121 A18 2.09870 0.00017 0.00200 0.00003 0.00200 2.10070 A19 1.90923 0.00155 -0.00526 0.01200 0.00749 1.91672 A20 2.08330 -0.00341 0.00715 -0.01499 -0.00964 2.07365 A21 1.93394 0.00092 -0.00308 0.00317 0.00012 1.93406 A22 1.78202 0.00028 0.00049 -0.00359 -0.00304 1.77898 A23 1.90782 -0.00066 -0.00251 -0.00239 -0.00506 1.90276 A24 1.83721 0.00131 0.00315 0.00547 0.00972 1.84693 A25 1.92718 -0.00173 0.00315 -0.00921 -0.00632 1.92086 A26 2.04991 -0.00065 -0.00721 -0.00824 -0.01592 2.03400 A27 1.96086 -0.00066 0.00424 -0.00917 -0.00454 1.95631 A28 1.83891 0.00257 -0.00752 0.02360 0.01605 1.85496 A29 1.83026 0.00023 0.00554 0.00182 0.00719 1.83745 A30 1.84003 0.00057 0.00273 0.00437 0.00722 1.84725 A31 1.78526 0.00122 0.01259 0.01240 0.02578 1.81104 A32 1.82589 0.00079 0.01304 0.00375 0.01574 1.84163 A33 1.93475 -0.00120 -0.04607 -0.00905 -0.05459 1.88016 A34 2.22804 0.00093 -0.01897 0.00306 -0.01767 2.21037 D1 0.00055 0.00003 0.00168 0.00092 0.00253 0.00308 D2 -3.13912 -0.00002 0.00225 -0.00012 0.00218 -3.13694 D3 3.14118 0.00005 0.00045 0.00127 0.00163 -3.14037 D4 0.00151 0.00000 0.00101 0.00023 0.00129 0.00280 D5 -0.00571 -0.00004 -0.00311 -0.00361 -0.00681 -0.01252 D6 -3.14038 -0.00007 -0.00252 -0.00447 -0.00696 3.13585 D7 3.13684 -0.00006 -0.00188 -0.00397 -0.00592 3.13092 D8 0.00217 -0.00009 -0.00129 -0.00482 -0.00607 -0.00390 D9 0.00754 0.00003 0.00358 0.00533 0.00912 0.01666 D10 -3.13381 0.00004 0.00841 0.00239 0.01094 -3.12287 D11 -3.13597 0.00009 0.00302 0.00636 0.00947 -3.12650 D12 0.00586 0.00009 0.00785 0.00343 0.01129 0.01715 D13 -0.01029 -0.00008 -0.00727 -0.00873 -0.01623 -0.02652 D14 3.08402 -0.00013 -0.00767 -0.00713 -0.01537 3.06865 D15 3.13104 -0.00009 -0.01251 -0.00553 -0.01822 3.11282 D16 -0.05784 -0.00013 -0.01290 -0.00393 -0.01736 -0.07520 D17 0.90334 -0.00005 -0.02937 -0.03416 -0.06370 0.83964 D18 2.94434 -0.00074 -0.02804 -0.03944 -0.06829 2.87605 D19 -1.20122 -0.00082 -0.02070 -0.04099 -0.06235 -1.26358 D20 -2.23800 -0.00005 -0.02430 -0.03726 -0.06177 -2.29977 D21 -0.19700 -0.00073 -0.02298 -0.04254 -0.06636 -0.26336 D22 1.94063 -0.00082 -0.01563 -0.04409 -0.06043 1.88020 D23 0.00525 0.00006 0.00592 0.00613 0.01215 0.01740 D24 3.13651 0.00010 0.00417 0.00688 0.01103 -3.13564 D25 -3.09192 0.00004 0.00643 0.00452 0.01140 -3.08051 D26 0.03935 0.00008 0.00468 0.00527 0.01029 0.04963 D27 -1.81318 -0.00051 0.03584 0.00840 0.04454 -1.76864 D28 0.29506 0.00105 0.02277 0.02652 0.04922 0.34428 D29 2.43351 0.00074 0.02444 0.01781 0.04246 2.47597 D30 1.28175 -0.00050 0.03539 0.01011 0.04545 1.32720 D31 -2.89320 0.00106 0.02233 0.02823 0.05013 -2.84307 D32 -0.75475 0.00074 0.02400 0.01952 0.04337 -0.71138 D33 0.00280 0.00000 -0.00071 0.00008 -0.00055 0.00225 D34 3.13744 0.00003 -0.00131 0.00094 -0.00041 3.13704 D35 -3.12840 -0.00004 0.00107 -0.00069 0.00059 -3.12781 D36 0.00624 -0.00001 0.00047 0.00017 0.00073 0.00698 D37 0.17311 0.00169 0.04513 0.06708 0.11126 0.28437 D38 2.27940 0.00192 0.04292 0.07098 0.11293 2.39233 D39 -2.01155 0.00177 0.04148 0.06889 0.10964 -1.90191 D40 -2.28948 0.00049 0.03554 -0.00208 0.03380 -2.25568 D41 -0.27053 -0.00006 -0.00513 -0.00574 -0.01010 -0.28063 D42 -0.13579 -0.00015 0.02844 -0.00074 0.02758 -0.10820 D43 1.88316 -0.00070 -0.01224 -0.00440 -0.01632 1.86684 D44 1.79452 0.00135 0.03272 0.01242 0.04516 1.83968 D45 -2.46972 0.00080 -0.00795 0.00876 0.00126 -2.46846 D46 0.04764 -0.00108 -0.02945 -0.04078 -0.06970 -0.02206 D47 1.95971 0.00022 -0.02652 -0.02842 -0.05555 1.90416 Item Value Threshold Converged? Maximum Force 0.008381 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.152393 0.001800 NO RMS Displacement 0.037475 0.001200 NO Predicted change in Energy=-8.405654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.466328 -1.494392 0.012347 2 6 0 -4.077554 -1.444234 0.042056 3 6 0 -3.394349 -0.210227 0.004954 4 6 0 -4.128191 0.982959 -0.042552 5 6 0 -5.540218 0.919225 -0.084919 6 6 0 -6.202958 -0.301615 -0.059323 7 1 0 -1.547591 -1.037660 -0.739065 8 1 0 -5.984372 -2.451783 0.042558 9 1 0 -3.505369 -2.371438 0.093337 10 6 0 -1.894123 -0.289780 0.017438 11 6 0 -3.506324 2.324316 0.006154 12 1 0 -6.111611 1.846308 -0.127541 13 1 0 -7.291704 -0.338031 -0.088187 14 1 0 -3.604183 2.754554 1.031181 15 16 0 -1.703941 2.419260 -0.428250 16 8 0 -1.115876 3.165468 0.685915 17 8 0 -1.144668 0.861372 -0.343199 18 1 0 -1.522100 -0.591597 1.023144 19 1 0 -4.015996 3.043425 -0.661560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389997 0.000000 3 C 2.437669 1.410999 0.000000 4 C 2.816184 2.429196 1.401598 0.000000 5 C 2.416706 2.782345 2.426622 1.414099 0.000000 6 C 1.403738 2.415202 2.810831 2.440301 1.389363 7 H 4.016183 2.678837 2.156090 3.350751 4.494260 8 H 1.088981 2.156644 3.425523 3.905139 3.402531 9 H 2.149681 1.090748 2.165865 3.414433 3.873092 10 C 3.769849 2.469968 1.502385 2.571872 3.842678 11 C 4.292341 3.811767 2.537016 1.479301 2.473722 12 H 3.405325 3.872185 3.410338 2.164843 1.089858 13 H 2.163163 3.401678 3.900563 3.428544 2.156017 14 H 4.749647 4.339616 3.144375 2.136828 2.891771 15 S 5.446683 4.558708 3.155844 2.844067 4.133401 16 O 6.410493 5.516833 4.129220 3.790521 5.021413 17 O 4.934853 3.750474 2.516068 3.001097 4.403511 18 H 4.170573 2.867031 2.165056 3.225934 4.433470 19 H 4.811382 4.542901 3.378896 2.154362 2.677310 6 7 8 9 10 6 C 0.000000 7 H 4.761960 0.000000 8 H 2.163651 4.721834 0.000000 9 H 3.403595 2.510927 2.480825 0.000000 10 C 4.309535 1.118797 4.626557 2.633472 0.000000 11 C 3.764524 3.961675 5.380816 4.696564 3.071289 12 H 2.150946 5.433370 4.303337 4.962929 4.729808 13 H 1.089737 5.823054 2.488807 4.301631 5.398830 14 H 4.157283 4.663070 5.809356 5.212016 3.635924 15 S 5.270714 3.474384 6.501602 5.144705 2.752037 16 O 6.201165 4.459061 7.461211 6.059551 3.604340 17 O 5.198021 1.981256 5.877801 4.026727 1.420173 18 H 4.813134 1.817967 4.932921 2.822362 1.113975 19 H 4.041631 4.770145 5.879422 5.491024 4.009194 11 12 13 14 15 11 C 0.000000 12 H 2.652147 0.000000 13 H 4.628834 2.483044 0.000000 14 H 1.115957 2.907703 4.941141 0.000000 15 S 1.856423 4.454914 6.240305 2.419355 0.000000 16 O 2.623709 5.230607 7.142450 2.545531 1.464243 17 O 2.799941 5.068247 6.268145 3.394447 1.657419 18 H 3.670690 5.322693 5.881129 3.941048 3.347368 19 H 1.105769 2.471814 4.742706 1.765902 2.406162 16 17 18 19 16 O 0.000000 17 O 2.523641 0.000000 18 H 3.793980 2.029894 0.000000 19 H 3.200200 3.620391 4.719230 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 -3.208792 0.443783 -0.066903 2 6 0 -2.089789 1.267182 -0.110926 3 6 0 -0.787517 0.726013 -0.064644 4 6 0 -0.620592 -0.663775 0.006787 5 6 0 -1.766247 -1.490776 0.063534 6 6 0 -3.044303 -0.947001 0.028713 7 1 0 0.144763 2.534712 0.648228 8 1 0 -4.209736 0.871086 -0.104366 9 1 0 -2.217994 2.348113 -0.180817 10 6 0 0.338154 1.720568 -0.094387 11 6 0 0.700358 -1.328622 -0.030625 12 1 0 -1.637498 -2.571269 0.124757 13 1 0 -3.919752 -1.594693 0.068835 14 1 0 0.891044 -1.744053 -1.048670 15 16 0 2.171235 -0.275227 0.385535 16 8 0 3.095615 -0.513321 -0.724799 17 8 0 1.640850 1.291039 0.273555 18 1 0 0.441823 2.170859 -1.108009 19 1 0 0.748237 -2.197105 0.652142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3680202 0.6728815 0.5443371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9539204097 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005416 0.000425 0.002436 Ang= -0.68 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) = -0.707589369393E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9979 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 -0.001001479 0.000642609 -0.000096110 2 6 0.000973430 0.000329325 -0.000805567 3 6 0.000292300 0.002185818 -0.001252616 4 6 0.000332494 -0.002263837 0.000594004 5 6 0.001090204 0.001427398 -0.000142424 6 6 0.000028562 -0.001328101 0.000131088 7 1 0.000762471 0.000717050 0.001693994 8 1 0.000293631 0.000212187 0.000058316 9 1 -0.000337636 0.000050631 -0.000009263 10 6 0.000460350 -0.003357791 0.003685757 11 6 0.011054283 0.001769831 -0.000280986 12 1 -0.000214946 -0.000437213 -0.000044424 13 1 0.000374817 0.000188935 -0.000065633 14 1 -0.001264437 -0.001059388 -0.000675248 15 16 -0.006031029 0.004734858 0.005168806 16 8 -0.001902192 0.000597189 -0.001058869 17 8 -0.003665566 -0.005260525 -0.006481478 18 1 -0.000656348 0.001218685 -0.000382149 19 1 -0.000588910 -0.000367658 -0.000037198 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054283 RMS 0.002494701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008845498 RMS 0.001304047 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 8 9 DE= -1.21D-03 DEPred=-8.41D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.4000D+00 9.2211D-01 Trust test= 1.44D+00 RLast= 3.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.01822 0.01841 0.01915 0.02019 Eigenvalues --- 0.02029 0.02124 0.02155 0.02204 0.02291 Eigenvalues --- 0.04508 0.05002 0.06121 0.06756 0.07875 Eigenvalues --- 0.08183 0.12036 0.12756 0.12769 0.13241 Eigenvalues --- 0.15999 0.16000 0.16009 0.16043 0.17211 Eigenvalues --- 0.21999 0.22122 0.22458 0.23268 0.24122 Eigenvalues --- 0.24706 0.33652 0.33682 0.33686 0.33735 Eigenvalues --- 0.36308 0.37230 0.37256 0.37963 0.39428 Eigenvalues --- 0.39754 0.40395 0.40975 0.42658 0.45547 Eigenvalues --- 0.46351 0.48443 0.49647 0.52816 0.58675 Eigenvalues --- 1.12008 RFO step: Lambda=-1.56968442D-03 EMin= 4.02842862D-03 Quartic linear search produced a step of 1.16692. Iteration 1 RMS(Cart)= 0.06534004 RMS(Int)= 0.00800450 Iteration 2 RMS(Cart)= 0.00818606 RMS(Int)= 0.00156719 Iteration 3 RMS(Cart)= 0.00008611 RMS(Int)= 0.00156526 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00156526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62671 0.00009 0.00311 -0.00089 0.00246 2.62917 R2 2.65268 -0.00113 0.00293 -0.00451 -0.00095 2.65173 R3 2.05788 -0.00032 0.00039 -0.00137 -0.00098 2.05690 R4 2.66640 -0.00054 0.00188 -0.00298 -0.00149 2.66491 R5 2.06122 -0.00022 0.00148 -0.00114 0.00034 2.06155 R6 2.64864 -0.00172 -0.00005 -0.00519 -0.00571 2.64293 R7 2.83910 -0.00212 0.00407 -0.00340 -0.00038 2.83871 R8 2.67226 -0.00068 -0.00096 -0.00336 -0.00454 2.66772 R9 2.79547 0.00044 0.01149 0.00501 0.01772 2.81320 R10 2.62552 0.00028 0.00356 -0.00057 0.00338 2.62890 R11 2.05953 -0.00026 0.00105 -0.00122 -0.00017 2.05936 R12 2.05930 -0.00038 -0.00012 -0.00164 -0.00176 2.05755 R13 2.11422 -0.00139 0.00186 -0.00439 -0.00253 2.11169 R14 2.68374 -0.00048 0.00941 0.00288 0.01096 2.69470 R15 2.10511 -0.00089 0.00226 -0.00231 -0.00005 2.10506 R16 2.10885 -0.00092 0.01108 -0.00085 0.01023 2.11908 R17 3.50813 -0.00885 -0.00883 -0.02055 -0.02820 3.47993 R18 2.08960 0.00005 0.00487 0.00279 0.00766 2.09726 R19 2.76702 -0.00127 -0.00777 0.00020 -0.00757 2.75945 R20 3.13207 0.00459 0.00867 0.00359 0.01181 3.14388 A1 2.08832 -0.00015 -0.00004 0.00010 0.00014 2.08847 A2 2.10183 -0.00009 0.00154 -0.00080 0.00070 2.10253 A3 2.09303 0.00024 -0.00150 0.00070 -0.00084 2.09218 A4 2.11154 -0.00007 0.00018 -0.00053 -0.00130 2.11024 A5 2.08800 -0.00023 0.00012 -0.00122 -0.00062 2.08738 A6 2.08365 0.00030 -0.00031 0.00175 0.00192 2.08557 A7 2.08506 0.00025 -0.00146 0.00009 -0.00039 2.08468 A8 2.02303 -0.00023 -0.00295 0.00306 0.00387 2.02690 A9 2.17509 -0.00002 0.00442 -0.00314 -0.00348 2.17161 A10 2.07768 0.00012 0.00274 0.00138 0.00407 2.08175 A11 2.15400 0.00123 -0.00265 0.00081 -0.00432 2.14968 A12 2.05061 -0.00135 -0.00005 -0.00229 0.00019 2.05080 A13 2.11223 -0.00006 -0.00062 -0.00115 -0.00240 2.10983 A14 2.07870 0.00046 -0.00137 0.00367 0.00261 2.08131 A15 2.09220 -0.00039 0.00198 -0.00250 -0.00021 2.09199 A16 2.09125 -0.00008 -0.00108 0.00007 -0.00076 2.09049 A17 2.09121 0.00022 -0.00125 0.00093 -0.00045 2.09076 A18 2.10070 -0.00015 0.00234 -0.00100 0.00121 2.10192 A19 1.91672 0.00129 0.00874 0.01131 0.02236 1.93909 A20 2.07365 -0.00290 -0.01125 -0.02146 -0.03988 2.03377 A21 1.93406 0.00086 0.00014 0.00590 0.00703 1.94109 A22 1.77898 0.00021 -0.00355 -0.00539 -0.00665 1.77233 A23 1.90276 -0.00032 -0.00590 -0.00072 -0.00715 1.89562 A24 1.84693 0.00088 0.01134 0.01035 0.02423 1.87115 A25 1.92086 -0.00114 -0.00738 -0.00785 -0.01493 1.90594 A26 2.03400 0.00084 -0.01857 -0.00342 -0.02378 2.01022 A27 1.95631 -0.00096 -0.00530 -0.01117 -0.01564 1.94067 A28 1.85496 0.00142 0.01873 0.02260 0.04190 1.89686 A29 1.83745 0.00015 0.00839 -0.00013 0.00745 1.84490 A30 1.84725 -0.00023 0.00843 0.00209 0.01024 1.85749 A31 1.81104 -0.00085 0.03008 0.00702 0.03844 1.84947 A32 1.84163 -0.00176 0.01837 -0.00659 0.00749 1.84912 A33 1.88016 0.00205 -0.06371 0.01130 -0.05104 1.82912 A34 2.21037 0.00220 -0.02062 0.00551 -0.02359 2.18678 D1 0.00308 0.00002 0.00295 0.00031 0.00320 0.00628 D2 -3.13694 -0.00006 0.00255 -0.00024 0.00219 -3.13474 D3 -3.14037 0.00006 0.00191 0.00124 0.00316 -3.13721 D4 0.00280 -0.00002 0.00150 0.00070 0.00216 0.00496 D5 -0.01252 0.00003 -0.00795 -0.00132 -0.00920 -0.02172 D6 3.13585 -0.00003 -0.00812 -0.00230 -0.01034 3.12550 D7 3.13092 -0.00001 -0.00691 -0.00224 -0.00917 3.12175 D8 -0.00390 -0.00007 -0.00708 -0.00322 -0.01031 -0.01421 D9 0.01666 -0.00008 0.01064 0.00115 0.01174 0.02840 D10 -3.12287 -0.00017 0.01277 -0.00426 0.00829 -3.11458 D11 -3.12650 0.00000 0.01105 0.00168 0.01274 -3.11376 D12 0.01715 -0.00009 0.01317 -0.00372 0.00929 0.02644 D13 -0.02652 0.00010 -0.01894 -0.00158 -0.02044 -0.04696 D14 3.06865 0.00014 -0.01793 -0.00420 -0.02211 3.04655 D15 3.11282 0.00020 -0.02126 0.00434 -0.01667 3.09615 D16 -0.07520 0.00024 -0.02025 0.00172 -0.01834 -0.09353 D17 0.83964 0.00012 -0.07433 -0.05446 -0.12803 0.71161 D18 2.87605 -0.00054 -0.07969 -0.06719 -0.14645 2.72959 D19 -1.26358 -0.00088 -0.07276 -0.06474 -0.13866 -1.40224 D20 -2.29977 0.00002 -0.07208 -0.06018 -0.13168 -2.43145 D21 -0.26336 -0.00064 -0.07744 -0.07292 -0.15010 -0.41347 D22 1.88020 -0.00097 -0.07052 -0.07046 -0.14231 1.73788 D23 0.01740 -0.00006 0.01418 0.00057 0.01462 0.03202 D24 -3.13564 0.00003 0.01287 0.00182 0.01463 -3.12101 D25 -3.08051 -0.00017 0.01331 0.00296 0.01632 -3.06420 D26 0.04963 -0.00008 0.01200 0.00421 0.01632 0.06596 D27 -1.76864 -0.00062 0.05197 0.01465 0.06709 -1.70155 D28 0.34428 0.00097 0.05744 0.03598 0.09364 0.43791 D29 2.47597 0.00051 0.04955 0.02669 0.07654 2.55250 D30 1.32720 -0.00054 0.05303 0.01216 0.06556 1.39275 D31 -2.84307 0.00105 0.05850 0.03349 0.09210 -2.75097 D32 -0.71138 0.00059 0.05061 0.02420 0.07500 -0.63638 D33 0.00225 0.00000 -0.00064 0.00090 0.00034 0.00259 D34 3.13704 0.00006 -0.00048 0.00189 0.00148 3.13852 D35 -3.12781 -0.00010 0.00069 -0.00041 0.00032 -3.12749 D36 0.00698 -0.00004 0.00086 0.00059 0.00145 0.00843 D37 0.28437 0.00154 0.12983 0.11093 0.23805 0.52242 D38 2.39233 0.00168 0.13178 0.10895 0.23919 2.63151 D39 -1.90191 0.00173 0.12794 0.10967 0.23723 -1.66469 D40 -2.25568 -0.00119 0.03944 -0.01661 0.02353 -2.23215 D41 -0.28063 0.00005 -0.01179 -0.00379 -0.01448 -0.29511 D42 -0.10820 -0.00100 0.03219 -0.01141 0.02037 -0.08783 D43 1.86684 0.00024 -0.01904 0.00141 -0.01764 1.84920 D44 1.83968 -0.00033 0.05270 -0.00116 0.05216 1.89184 D45 -2.46846 0.00091 0.00147 0.01166 0.01415 -2.45431 D46 -0.02206 -0.00117 -0.08134 -0.07014 -0.15124 -0.17330 D47 1.90416 -0.00206 -0.06482 -0.06045 -0.12613 1.77803 Item Value Threshold Converged? Maximum Force 0.008845 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.296193 0.001800 NO RMS Displacement 0.070470 0.001200 NO Predicted change in Energy=-1.432277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.464011 -1.493742 -0.008047 2 6 0 -4.074627 -1.439907 0.041185 3 6 0 -3.396218 -0.203886 0.014610 4 6 0 -4.133137 0.984042 -0.027758 5 6 0 -5.541507 0.920516 -0.100864 6 6 0 -6.202478 -0.303557 -0.092876 7 1 0 -1.520979 -1.098340 -0.615773 8 1 0 -5.980432 -2.451572 0.017014 9 1 0 -3.501280 -2.366114 0.100639 10 6 0 -1.895746 -0.272088 0.036587 11 6 0 -3.509472 2.332924 0.060146 12 1 0 -6.114278 1.846134 -0.153394 13 1 0 -7.289207 -0.343856 -0.146700 14 1 0 -3.577011 2.702338 1.116763 15 16 0 -1.752458 2.420630 -0.484215 16 8 0 -1.025431 3.063172 0.607049 17 8 0 -1.199256 0.851687 -0.497676 18 1 0 -1.514706 -0.434859 1.070606 19 1 0 -4.065225 3.072605 -0.552807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391298 0.000000 3 C 2.437214 1.410210 0.000000 4 C 2.812655 2.425635 1.398577 0.000000 5 C 2.417285 2.782716 2.424846 1.411697 0.000000 6 C 1.403235 2.415990 2.810086 2.438099 1.391151 7 H 4.009136 2.658831 2.171164 3.391968 4.528306 8 H 1.088465 2.157809 3.424947 3.901019 3.402577 9 H 2.150618 1.090927 2.166488 3.411638 3.873638 10 C 3.771863 2.472114 1.502182 2.566694 3.838329 11 C 4.297470 3.814972 2.539745 1.488680 2.479916 12 H 3.405693 3.872480 3.408615 2.164234 1.089768 13 H 2.161667 3.401492 3.898843 3.426111 2.157590 14 H 4.736355 4.308443 3.113449 2.138164 2.918347 15 S 5.415226 4.535665 3.136695 2.817759 4.093188 16 O 6.390994 5.467680 4.079863 3.792572 5.048471 17 O 4.891718 3.716118 2.490645 2.974222 4.360887 18 H 4.228680 2.936499 2.169922 3.174249 4.407324 19 H 4.806755 4.551448 3.391891 2.154619 2.648612 6 7 8 9 10 6 C 0.000000 7 H 4.777189 0.000000 8 H 2.162255 4.703018 0.000000 9 H 3.404124 2.458066 2.482033 0.000000 10 C 4.308792 1.117459 4.629816 2.639467 0.000000 11 C 3.771834 4.023001 5.385063 4.699219 3.064433 12 H 2.152351 5.475593 4.303165 4.963398 4.724296 13 H 1.088807 5.836243 2.486395 4.301057 5.397052 14 H 4.170337 4.655545 5.792121 5.169859 3.583384 15 S 5.232305 3.529028 6.470343 5.129654 2.746360 16 O 6.215029 4.365667 7.437243 5.988608 3.493828 17 O 5.150794 1.979913 5.834043 4.001442 1.425975 18 H 4.831783 1.812214 5.011975 2.935482 1.113948 19 H 4.022171 4.886096 5.874457 5.506786 4.030012 11 12 13 14 15 11 C 0.000000 12 H 2.658491 0.000000 13 H 4.636198 2.485269 0.000000 14 H 1.121369 2.963799 4.965484 0.000000 15 S 1.841499 4.411911 6.197732 2.443662 0.000000 16 O 2.646285 5.287326 7.170137 2.626894 1.460236 17 O 2.800415 5.026419 6.216109 3.418339 1.663670 18 H 3.558193 5.277988 5.902116 3.754628 3.260032 19 H 1.109820 2.421235 4.714996 1.778458 2.403886 16 17 18 19 16 O 0.000000 17 O 2.478165 0.000000 18 H 3.562372 2.052855 0.000000 19 H 3.253568 3.626196 4.630650 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 -3.195147 0.466706 -0.043509 2 6 0 -2.067996 1.279065 -0.116407 3 6 0 -0.772012 0.723576 -0.092953 4 6 0 -0.620391 -0.665311 -0.029546 5 6 0 -1.768244 -1.481342 0.067482 6 6 0 -3.042958 -0.924226 0.062394 7 1 0 0.160098 2.593112 0.498618 8 1 0 -4.192161 0.902825 -0.066311 9 1 0 -2.187417 2.360781 -0.192239 10 6 0 0.367731 1.700916 -0.141375 11 6 0 0.700919 -1.345267 -0.118816 12 1 0 -1.648796 -2.562351 0.136377 13 1 0 -3.923320 -1.560803 0.134738 14 1 0 0.865394 -1.694936 -1.171502 15 16 0 2.144066 -0.323617 0.395649 16 8 0 3.102352 -0.399720 -0.703526 17 8 0 1.613559 1.253187 0.388582 18 1 0 0.557969 2.047068 -1.182945 19 1 0 0.724475 -2.260269 0.508812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3843843 0.6777244 0.5501392 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4632590611 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007620 0.001127 0.001822 Ang= -0.91 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) = -0.728014460949E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9979 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 -0.000220661 0.000768337 0.000051407 2 6 -0.000376836 -0.000235655 -0.000905220 3 6 0.001832967 -0.002841392 -0.001140503 4 6 0.001556283 0.004897276 0.000604837 5 6 -0.000769937 0.000282116 -0.000000446 6 6 0.000902116 -0.000344188 -0.000010128 7 1 -0.000123128 0.001123592 0.001354636 8 1 0.000299493 -0.000085707 -0.000047070 9 1 -0.000337764 0.000222386 -0.000211022 10 6 0.002963046 0.001430673 0.003871257 11 6 0.003844777 -0.003134318 0.001549551 12 1 -0.000255714 -0.000519580 0.000092882 13 1 -0.000028969 0.000358319 0.000025180 14 1 0.000605692 -0.001276368 -0.004277046 15 16 -0.000858687 0.002271766 0.002047565 16 8 -0.002296244 0.005434430 0.003200073 17 8 -0.007042562 -0.009629090 -0.006652008 18 1 -0.000910033 0.001811860 -0.001145245 19 1 0.001216161 -0.000534456 0.001591301 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629090 RMS 0.002551899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005984320 RMS 0.001678208 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.04D-03 DEPred=-1.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 2.4000D+00 1.8582D+00 Trust test= 1.43D+00 RLast= 6.19D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.01826 0.01838 0.01928 0.02019 Eigenvalues --- 0.02031 0.02124 0.02155 0.02204 0.02291 Eigenvalues --- 0.04538 0.04899 0.05774 0.06907 0.07864 Eigenvalues --- 0.08291 0.12155 0.12599 0.12636 0.13123 Eigenvalues --- 0.15999 0.16000 0.16009 0.16018 0.18062 Eigenvalues --- 0.21653 0.22000 0.22578 0.23961 0.24483 Eigenvalues --- 0.25344 0.33653 0.33683 0.33703 0.33736 Eigenvalues --- 0.36544 0.37230 0.37264 0.38096 0.39360 Eigenvalues --- 0.39737 0.40657 0.40933 0.43112 0.45667 Eigenvalues --- 0.45972 0.48444 0.52579 0.56163 0.60295 Eigenvalues --- 1.09313 RFO step: Lambda=-2.20053150D-03 EMin= 1.73222633D-03 Quartic linear search produced a step of 1.07306. Iteration 1 RMS(Cart)= 0.08373927 RMS(Int)= 0.03105584 Iteration 2 RMS(Cart)= 0.03218731 RMS(Int)= 0.00483341 Iteration 3 RMS(Cart)= 0.00113947 RMS(Int)= 0.00473210 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00473210 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00473210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62917 -0.00047 0.00264 0.00205 0.00532 2.63449 R2 2.65173 -0.00055 -0.00102 0.00084 0.00159 2.65332 R3 2.05690 -0.00007 -0.00105 0.00010 -0.00095 2.05595 R4 2.66491 -0.00012 -0.00160 0.00004 -0.00268 2.66223 R5 2.06155 -0.00038 0.00036 -0.00066 -0.00030 2.06126 R6 2.64293 0.00069 -0.00613 0.00278 -0.00472 2.63821 R7 2.83871 -0.00232 -0.00041 -0.00175 -0.00541 2.83331 R8 2.66772 0.00052 -0.00487 0.00047 -0.00501 2.66271 R9 2.81320 -0.00358 0.01902 0.00009 0.02250 2.83570 R10 2.62890 -0.00061 0.00363 0.00198 0.00674 2.63564 R11 2.05936 -0.00031 -0.00018 -0.00063 -0.00081 2.05855 R12 2.05755 0.00001 -0.00189 0.00017 -0.00171 2.05583 R13 2.11169 -0.00166 -0.00271 -0.00398 -0.00669 2.10500 R14 2.69470 -0.00353 0.01176 -0.00054 0.00627 2.70098 R15 2.10506 -0.00164 -0.00005 -0.00365 -0.00370 2.10136 R16 2.11908 -0.00449 0.01097 -0.00635 0.00462 2.12370 R17 3.47993 -0.00598 -0.03026 -0.01453 -0.04033 3.43960 R18 2.09726 -0.00184 0.00821 0.00016 0.00837 2.10563 R19 2.75945 0.00364 -0.00813 0.00100 -0.00713 2.75232 R20 3.14388 0.00529 0.01268 0.00682 0.01838 3.16226 A1 2.08847 0.00017 0.00015 0.00060 0.00103 2.08949 A2 2.10253 -0.00040 0.00075 -0.00180 -0.00118 2.10135 A3 2.09218 0.00022 -0.00091 0.00120 0.00016 2.09234 A4 2.11024 -0.00017 -0.00139 -0.00183 -0.00590 2.10433 A5 2.08738 -0.00009 -0.00066 0.00022 0.00090 2.08828 A6 2.08557 0.00026 0.00206 0.00161 0.00500 2.09057 A7 2.08468 0.00020 -0.00041 0.00144 0.00418 2.08885 A8 2.02690 0.00165 0.00415 0.01197 0.02706 2.05396 A9 2.17161 -0.00186 -0.00374 -0.01341 -0.03125 2.14036 A10 2.08175 -0.00049 0.00437 0.00058 0.00488 2.08663 A11 2.14968 0.00084 -0.00464 -0.00244 -0.01421 2.13547 A12 2.05080 -0.00034 0.00020 0.00173 0.00915 2.05995 A13 2.10983 -0.00010 -0.00258 -0.00191 -0.00615 2.10368 A14 2.08131 0.00055 0.00280 0.00370 0.00732 2.08863 A15 2.09199 -0.00045 -0.00022 -0.00177 -0.00116 2.09083 A16 2.09049 0.00039 -0.00081 0.00140 0.00137 2.09185 A17 2.09076 0.00017 -0.00048 0.00115 0.00027 2.09104 A18 2.10192 -0.00057 0.00130 -0.00255 -0.00163 2.10029 A19 1.93909 0.00004 0.02400 0.00652 0.03645 1.97553 A20 2.03377 -0.00047 -0.04280 -0.02013 -0.08389 1.94989 A21 1.94109 0.00039 0.00754 0.00664 0.01730 1.95839 A22 1.77233 -0.00005 -0.00713 -0.00403 -0.00197 1.77036 A23 1.89562 0.00034 -0.00767 0.00167 -0.00788 1.88774 A24 1.87115 -0.00025 0.02600 0.00948 0.04091 1.91207 A25 1.90594 0.00014 -0.01602 -0.00322 -0.01852 1.88742 A26 2.01022 0.00277 -0.02551 0.00305 -0.02732 1.98290 A27 1.94067 -0.00088 -0.01678 -0.00509 -0.01959 1.92108 A28 1.89686 -0.00104 0.04496 0.01016 0.05677 1.95363 A29 1.84490 -0.00001 0.00800 -0.00357 0.00256 1.84746 A30 1.85749 -0.00124 0.01099 -0.00153 0.00914 1.86663 A31 1.84947 -0.00419 0.04125 -0.00994 0.03195 1.88142 A32 1.84912 -0.00360 0.00803 -0.01444 -0.01918 1.82993 A33 1.82912 0.00569 -0.05476 0.02997 -0.02014 1.80898 A34 2.18678 0.00197 -0.02532 -0.00348 -0.05551 2.13126 D1 0.00628 0.00001 0.00343 -0.00022 0.00331 0.00959 D2 -3.13474 -0.00005 0.00235 0.00102 0.00295 -3.13179 D3 -3.13721 0.00003 0.00339 -0.00013 0.00358 -3.13363 D4 0.00496 -0.00003 0.00232 0.00112 0.00321 0.00817 D5 -0.02172 0.00012 -0.00988 0.00234 -0.00711 -0.02883 D6 3.12550 0.00004 -0.01110 0.00161 -0.00940 3.11611 D7 3.12175 0.00010 -0.00984 0.00225 -0.00737 3.11438 D8 -0.01421 0.00002 -0.01106 0.00152 -0.00966 -0.02387 D9 0.02840 -0.00022 0.01260 -0.00482 0.00687 0.03528 D10 -3.11458 -0.00031 0.00889 -0.00630 0.00177 -3.11281 D11 -3.11376 -0.00017 0.01367 -0.00607 0.00724 -3.10653 D12 0.02644 -0.00025 0.00997 -0.00755 0.00213 0.02857 D13 -0.04696 0.00032 -0.02194 0.00758 -0.01332 -0.06028 D14 3.04655 0.00049 -0.02372 0.00443 -0.01722 3.02933 D15 3.09615 0.00041 -0.01789 0.00917 -0.00801 3.08814 D16 -0.09353 0.00058 -0.01968 0.00602 -0.01190 -0.10544 D17 0.71161 -0.00009 -0.13738 -0.06216 -0.19593 0.51568 D18 2.72959 -0.00043 -0.15715 -0.07602 -0.22854 2.50105 D19 -1.40224 -0.00081 -0.14879 -0.07331 -0.22463 -1.62687 D20 -2.43145 -0.00018 -0.14130 -0.06371 -0.20116 -2.63261 D21 -0.41347 -0.00052 -0.16107 -0.07757 -0.23377 -0.64724 D22 1.73788 -0.00090 -0.15271 -0.07486 -0.22986 1.50802 D23 0.03202 -0.00019 0.01569 -0.00560 0.00937 0.04138 D24 -3.12101 -0.00009 0.01569 -0.00434 0.01117 -3.10984 D25 -3.06420 -0.00039 0.01751 -0.00252 0.01373 -3.05046 D26 0.06596 -0.00029 0.01752 -0.00126 0.01554 0.08150 D27 -1.70155 -0.00029 0.07200 0.01965 0.09243 -1.60912 D28 0.43791 0.00044 0.10048 0.03268 0.13298 0.57090 D29 2.55250 0.00015 0.08213 0.02891 0.11100 2.66350 D30 1.39275 -0.00012 0.07035 0.01653 0.08849 1.48125 D31 -2.75097 0.00061 0.09883 0.02956 0.12905 -2.62192 D32 -0.63638 0.00032 0.08048 0.02579 0.10706 -0.52932 D33 0.00259 -0.00004 0.00037 0.00056 0.00084 0.00343 D34 3.13852 0.00005 0.00159 0.00130 0.00314 -3.14153 D35 -3.12749 -0.00015 0.00034 -0.00075 -0.00103 -3.12852 D36 0.00843 -0.00006 0.00156 -0.00001 0.00127 0.00970 D37 0.52242 0.00156 0.25544 0.12003 0.36800 0.89042 D38 2.63151 0.00133 0.25666 0.11449 0.36841 2.99992 D39 -1.66469 0.00159 0.25456 0.11803 0.37387 -1.29082 D40 -2.23215 -0.00293 0.02525 -0.02186 0.00594 -2.22620 D41 -0.29511 0.00021 -0.01554 0.00157 -0.01183 -0.30694 D42 -0.08783 -0.00159 0.02186 -0.01603 0.00567 -0.08216 D43 1.84920 0.00155 -0.01893 0.00740 -0.01210 1.83710 D44 1.89184 -0.00270 0.05598 -0.01616 0.04192 1.93376 D45 -2.45431 0.00044 0.01519 0.00727 0.02414 -2.43016 D46 -0.17330 -0.00129 -0.16229 -0.07920 -0.23778 -0.41108 D47 1.77803 -0.00504 -0.13535 -0.08364 -0.21794 1.56009 Item Value Threshold Converged? Maximum Force 0.005984 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.514106 0.001800 NO RMS Displacement 0.107942 0.001200 NO Predicted change in Energy=-2.127526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.465781 -1.496453 -0.048292 2 6 0 -4.074790 -1.446207 0.030260 3 6 0 -3.401475 -0.208734 0.031666 4 6 0 -4.135977 0.977988 -0.003566 5 6 0 -5.539639 0.923584 -0.113920 6 6 0 -6.201400 -0.303901 -0.138352 7 1 0 -1.462233 -1.136423 -0.395908 8 1 0 -5.983345 -2.453400 -0.041711 9 1 0 -3.503905 -2.373671 0.090918 10 6 0 -1.903110 -0.231068 0.080302 11 6 0 -3.491519 2.325756 0.137684 12 1 0 -6.112250 1.848492 -0.171537 13 1 0 -7.285270 -0.342222 -0.223707 14 1 0 -3.507570 2.609055 1.225085 15 16 0 -1.813114 2.408199 -0.561701 16 8 0 -0.927937 2.937966 0.466452 17 8 0 -1.332540 0.812401 -0.712483 18 1 0 -1.515289 -0.162806 1.120233 19 1 0 -4.100315 3.097572 -0.386934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394113 0.000000 3 C 2.434332 1.408792 0.000000 4 C 2.809490 2.425203 1.396081 0.000000 5 C 2.422052 2.789709 2.423857 1.409044 0.000000 6 C 1.404075 2.419869 2.806696 2.434621 1.394720 7 H 4.034707 2.665153 2.191823 3.431264 4.576940 8 H 1.087963 2.159212 3.421981 3.897261 3.406773 9 H 2.153567 1.090770 2.168168 3.412046 3.880472 10 C 3.782904 2.489028 1.499321 2.540580 3.820378 11 C 4.305993 3.818305 2.538304 1.500585 2.494832 12 H 3.409071 3.879047 3.409072 2.166021 1.089339 13 H 2.161841 3.404477 3.894469 3.421909 2.159061 14 H 4.723481 4.265501 3.061934 2.136553 2.960245 15 S 5.371394 4.507998 3.118223 2.784369 4.036283 16 O 6.365616 5.414233 4.026059 3.788661 5.065803 17 O 4.780757 3.629451 2.424246 2.896419 4.250920 18 H 4.330179 3.063691 2.178253 3.071211 4.347271 19 H 4.804606 4.562963 3.405182 2.154270 2.621529 6 7 8 9 10 6 C 0.000000 7 H 4.818624 0.000000 8 H 2.162691 4.722323 0.000000 9 H 3.407785 2.436433 2.484265 0.000000 10 C 4.304465 1.113919 4.647791 2.674585 0.000000 11 C 3.786126 4.048383 5.392746 4.699676 3.010595 12 H 2.154494 5.530164 4.305781 4.969810 4.701580 13 H 1.087900 5.879470 2.487007 4.304009 5.391885 14 H 4.195354 4.565044 5.776044 5.110177 3.457040 15 S 5.176077 3.565803 6.426224 5.113802 2.717720 16 O 6.219719 4.198783 7.408252 5.915245 3.338091 17 O 5.028077 1.978624 5.722357 3.938443 1.429295 18 H 4.854233 1.802617 5.153684 3.146745 1.111990 19 H 4.005792 4.988614 5.871820 5.524360 4.015702 11 12 13 14 15 11 C 0.000000 12 H 2.681721 0.000000 13 H 4.652016 2.485543 0.000000 14 H 1.123813 3.051780 5.007998 0.000000 15 S 1.820159 4.352938 6.133804 2.470654 0.000000 16 O 2.656095 5.335830 7.186907 2.708914 1.456465 17 O 2.770238 4.920542 6.083342 3.422410 1.673397 18 H 3.326233 5.181316 5.927144 3.415171 3.086692 19 H 1.114252 2.377915 4.690710 1.785665 2.395218 16 17 18 19 16 O 0.000000 17 O 2.464066 0.000000 18 H 3.222917 2.084052 0.000000 19 H 3.289031 3.603966 4.425378 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 -3.176346 0.485367 -0.001273 2 6 0 -2.046511 1.293554 -0.118992 3 6 0 -0.757770 0.724853 -0.139502 4 6 0 -0.613428 -0.662626 -0.083717 5 6 0 -1.755121 -1.474712 0.066148 6 6 0 -3.028101 -0.906470 0.109348 7 1 0 0.219961 2.650755 0.233365 8 1 0 -4.170645 0.926919 0.006834 9 1 0 -2.162555 2.375424 -0.195609 10 6 0 0.413383 1.656578 -0.230332 11 6 0 0.716716 -1.338669 -0.243215 12 1 0 -1.642070 -2.555664 0.139775 13 1 0 -3.907429 -1.536459 0.225211 14 1 0 0.852727 -1.591399 -1.329762 15 16 0 2.111098 -0.367165 0.408595 16 8 0 3.112262 -0.263750 -0.644148 17 8 0 1.520074 1.192349 0.545949 18 1 0 0.738753 1.821519 -1.280785 19 1 0 0.718064 -2.312505 0.298264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4140474 0.6862360 0.5609333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5348543536 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008509 0.002263 0.000422 Ang= -1.01 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) = -0.755193056321E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9978 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 0.000653597 0.002233204 0.000077918 2 6 -0.002189419 0.000385394 -0.001204079 3 6 0.000935722 -0.009462978 0.001537557 4 6 0.001268927 0.012378988 0.001339537 5 6 -0.002172678 -0.002141387 -0.000202004 6 6 0.003065733 0.000303314 -0.000023486 7 1 -0.001455021 0.000268823 0.000760239 8 1 0.000207985 -0.000175052 -0.000179937 9 1 -0.000215100 0.000609587 -0.000367460 10 6 0.004751608 0.003664850 0.001198147 11 6 -0.008055684 -0.008613082 0.002840753 12 1 -0.000049112 -0.000538162 0.000243268 13 1 -0.000327168 0.000332674 0.000172029 14 1 0.002606687 -0.000429084 -0.006723649 15 16 0.004555166 -0.000054381 -0.004584877 16 8 -0.000220458 0.008251101 0.008044306 17 8 -0.005469354 -0.008394726 -0.004061214 18 1 -0.000883024 0.001965151 -0.001760991 19 1 0.002991591 -0.000584234 0.002893942 ------------------------------------------------------------------- Cartesian Forces: Max 0.012378988 RMS 0.003833801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008545894 RMS 0.002326967 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.72D-03 DEPred=-2.13D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-01 DXNew= 3.1251D+00 2.8588D+00 Trust test= 1.28D+00 RLast= 9.53D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01817 0.01869 0.01950 0.02020 Eigenvalues --- 0.02038 0.02122 0.02155 0.02205 0.02291 Eigenvalues --- 0.04569 0.04917 0.05865 0.07288 0.07828 Eigenvalues --- 0.08424 0.11833 0.12295 0.12492 0.12822 Eigenvalues --- 0.15978 0.16000 0.16002 0.16010 0.16920 Eigenvalues --- 0.20697 0.21998 0.22560 0.23794 0.24547 Eigenvalues --- 0.25210 0.33653 0.33683 0.33703 0.33736 Eigenvalues --- 0.36587 0.37223 0.37239 0.37987 0.39226 Eigenvalues --- 0.39725 0.40425 0.41262 0.43082 0.45294 Eigenvalues --- 0.46027 0.48443 0.52342 0.56387 0.60044 Eigenvalues --- 1.08171 RFO step: Lambda=-1.85576282D-03 EMin= 2.13118882D-03 Quartic linear search produced a step of 0.28088. Iteration 1 RMS(Cart)= 0.05085034 RMS(Int)= 0.00328558 Iteration 2 RMS(Cart)= 0.00316894 RMS(Int)= 0.00185073 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00185070 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00185070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.00186 0.00149 -0.00040 0.00133 2.63582 R2 2.65332 -0.00169 0.00045 -0.00369 -0.00260 2.65072 R3 2.05595 0.00005 -0.00027 -0.00032 -0.00059 2.05536 R4 2.66223 -0.00120 -0.00075 -0.00406 -0.00522 2.65701 R5 2.06126 -0.00065 -0.00008 -0.00152 -0.00161 2.05965 R6 2.63821 0.00385 -0.00132 0.00527 0.00343 2.64165 R7 2.83331 0.00017 -0.00152 0.00141 -0.00129 2.83202 R8 2.66271 0.00048 -0.00141 -0.00156 -0.00319 2.65951 R9 2.83570 -0.00749 0.00632 -0.00680 0.00068 2.83637 R10 2.63564 -0.00261 0.00189 -0.00114 0.00116 2.63680 R11 2.05855 -0.00044 -0.00023 -0.00121 -0.00143 2.05712 R12 2.05583 0.00030 -0.00048 0.00009 -0.00039 2.05544 R13 2.10500 -0.00112 -0.00188 -0.00286 -0.00474 2.10027 R14 2.70098 -0.00226 0.00176 0.00150 0.00124 2.70222 R15 2.10136 -0.00183 -0.00104 -0.00384 -0.00488 2.09648 R16 2.12370 -0.00665 0.00130 -0.00947 -0.00817 2.11553 R17 3.43960 0.00110 -0.01133 -0.00085 -0.01036 3.42924 R18 2.10563 -0.00340 0.00235 -0.00321 -0.00086 2.10477 R19 2.75232 0.00855 -0.00200 0.00556 0.00356 2.75588 R20 3.16226 0.00521 0.00516 0.00818 0.01300 3.17527 A1 2.08949 0.00072 0.00029 0.00124 0.00163 2.09112 A2 2.10135 -0.00062 -0.00033 -0.00167 -0.00205 2.09930 A3 2.09234 -0.00010 0.00004 0.00042 0.00042 2.09276 A4 2.10433 -0.00011 -0.00166 -0.00173 -0.00436 2.09997 A5 2.08828 0.00018 0.00025 0.00131 0.00205 2.09033 A6 2.09057 -0.00007 0.00141 0.00042 0.00231 2.09288 A7 2.08885 -0.00026 0.00117 0.00149 0.00381 2.09266 A8 2.05396 0.00337 0.00760 0.01503 0.02663 2.08058 A9 2.14036 -0.00311 -0.00878 -0.01645 -0.03043 2.10993 A10 2.08663 -0.00126 0.00137 -0.00079 0.00058 2.08721 A11 2.13547 0.00039 -0.00399 -0.00309 -0.00969 2.12578 A12 2.05995 0.00088 0.00257 0.00396 0.00915 2.06911 A13 2.10368 -0.00004 -0.00173 -0.00162 -0.00395 2.09973 A14 2.08863 0.00034 0.00206 0.00275 0.00510 2.09374 A15 2.09083 -0.00030 -0.00033 -0.00111 -0.00113 2.08970 A16 2.09185 0.00097 0.00038 0.00216 0.00283 2.09468 A17 2.09104 -0.00014 0.00008 0.00039 0.00032 2.09136 A18 2.10029 -0.00084 -0.00046 -0.00255 -0.00315 2.09714 A19 1.97553 -0.00165 0.01024 -0.00055 0.01182 1.98736 A20 1.94989 0.00269 -0.02356 -0.01157 -0.04332 1.90657 A21 1.95839 -0.00045 0.00486 0.00367 0.00987 1.96826 A22 1.77036 0.00010 -0.00055 0.00693 0.01037 1.78073 A23 1.88774 0.00108 -0.00221 0.00150 -0.00158 1.88616 A24 1.91207 -0.00178 0.01149 0.00049 0.01365 1.92572 A25 1.88742 0.00125 -0.00520 0.00033 -0.00470 1.88272 A26 1.98290 0.00458 -0.00767 0.00945 0.00010 1.98300 A27 1.92108 -0.00037 -0.00550 0.00230 -0.00237 1.91871 A28 1.95363 -0.00408 0.01595 -0.00568 0.01067 1.96429 A29 1.84746 -0.00003 0.00072 -0.00556 -0.00527 1.84220 A30 1.86663 -0.00169 0.00257 -0.00181 0.00107 1.86770 A31 1.88142 -0.00691 0.00897 -0.02353 -0.01492 1.86650 A32 1.82993 -0.00384 -0.00539 -0.01757 -0.02784 1.80209 A33 1.80898 0.00747 -0.00566 0.03542 0.03138 1.84036 A34 2.13126 0.00002 -0.01559 -0.01113 -0.03720 2.09406 D1 0.00959 -0.00001 0.00093 -0.00036 0.00073 0.01032 D2 -3.13179 0.00007 0.00083 0.00229 0.00311 -3.12868 D3 -3.13363 -0.00005 0.00100 -0.00055 0.00060 -3.13303 D4 0.00817 0.00003 0.00090 0.00210 0.00298 0.01116 D5 -0.02883 0.00016 -0.00200 0.00608 0.00422 -0.02461 D6 3.11611 0.00011 -0.00264 0.00487 0.00220 3.11831 D7 3.11438 0.00019 -0.00207 0.00627 0.00435 3.11873 D8 -0.02387 0.00014 -0.00271 0.00506 0.00233 -0.02154 D9 0.03528 -0.00029 0.00193 -0.01049 -0.00902 0.02626 D10 -3.11281 -0.00005 0.00050 0.00261 0.00321 -3.10960 D11 -3.10653 -0.00037 0.00203 -0.01315 -0.01141 -3.11793 D12 0.02857 -0.00013 0.00060 -0.00005 0.00082 0.02940 D13 -0.06028 0.00043 -0.00374 0.01541 0.01212 -0.04816 D14 3.02933 0.00064 -0.00484 0.01724 0.01340 3.04273 D15 3.08814 0.00015 -0.00225 0.00151 -0.00054 3.08760 D16 -0.10544 0.00036 -0.00334 0.00334 0.00074 -0.10470 D17 0.51568 -0.00106 -0.05503 -0.05573 -0.10920 0.40648 D18 2.50105 -0.00023 -0.06419 -0.05482 -0.11686 2.38419 D19 -1.62687 -0.00088 -0.06309 -0.06014 -0.12411 -1.75098 D20 -2.63261 -0.00079 -0.05650 -0.04214 -0.09671 -2.72932 D21 -0.64724 0.00003 -0.06566 -0.04123 -0.10437 -0.75161 D22 1.50802 -0.00062 -0.06456 -0.04655 -0.11161 1.39641 D23 0.04138 -0.00025 0.00263 -0.00982 -0.00737 0.03401 D24 -3.10984 -0.00022 0.00314 -0.00800 -0.00488 -3.11472 D25 -3.05046 -0.00044 0.00386 -0.01137 -0.00806 -3.05852 D26 0.08150 -0.00041 0.00436 -0.00955 -0.00556 0.07594 D27 -1.60912 0.00044 0.02596 0.01586 0.04188 -1.56724 D28 0.57090 -0.00067 0.03735 0.01539 0.05223 0.62312 D29 2.66350 -0.00002 0.03118 0.02107 0.05198 2.71548 D30 1.48125 0.00059 0.02486 0.01753 0.04291 1.52415 D31 -2.62192 -0.00053 0.03625 0.01706 0.05325 -2.56867 D32 -0.52932 0.00012 0.03007 0.02274 0.05301 -0.47631 D33 0.00343 -0.00009 0.00023 -0.00109 -0.00098 0.00245 D34 -3.14153 -0.00004 0.00088 0.00012 0.00105 -3.14048 D35 -3.12852 -0.00012 -0.00029 -0.00293 -0.00351 -3.13203 D36 0.00970 -0.00007 0.00036 -0.00172 -0.00147 0.00824 D37 0.89042 0.00067 0.10336 0.07211 0.17321 1.06363 D38 2.99992 0.00006 0.10348 0.07004 0.17264 -3.11063 D39 -1.29082 0.00064 0.10501 0.07524 0.18132 -1.10950 D40 -2.22620 -0.00327 0.00167 -0.01508 -0.01238 -2.23858 D41 -0.30694 0.00069 -0.00332 0.00764 0.00502 -0.30192 D42 -0.08216 -0.00129 0.00159 -0.01188 -0.01020 -0.09236 D43 1.83710 0.00267 -0.00340 0.01084 0.00720 1.84430 D44 1.93376 -0.00449 0.01177 -0.02263 -0.01021 1.92355 D45 -2.43016 -0.00053 0.00678 0.00008 0.00719 -2.42298 D46 -0.41108 -0.00055 -0.06679 -0.05038 -0.11408 -0.52516 D47 1.56009 -0.00668 -0.06121 -0.06905 -0.12934 1.43075 Item Value Threshold Converged? Maximum Force 0.008546 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.276047 0.001800 NO RMS Displacement 0.051697 0.001200 NO Predicted change in Energy=-1.406491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.469345 -1.498071 -0.072125 2 6 0 -4.078297 -1.455766 0.021191 3 6 0 -3.405860 -0.221229 0.047036 4 6 0 -4.135486 0.970596 0.010718 5 6 0 -5.536848 0.924059 -0.110377 6 6 0 -6.199520 -0.303135 -0.153006 7 1 0 -1.433346 -1.134051 -0.276955 8 1 0 -5.989423 -2.453247 -0.084044 9 1 0 -3.510852 -2.384941 0.071815 10 6 0 -1.908466 -0.205162 0.106010 11 6 0 -3.472548 2.308694 0.161841 12 1 0 -6.108869 1.848650 -0.164507 13 1 0 -7.282575 -0.336303 -0.247683 14 1 0 -3.454089 2.561782 1.252191 15 16 0 -1.828080 2.395560 -0.600544 16 8 0 -0.915292 2.907459 0.415115 17 8 0 -1.411672 0.780362 -0.803221 18 1 0 -1.520961 -0.016728 1.128322 19 1 0 -4.095929 3.097600 -0.317288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394817 0.000000 3 C 2.429506 1.406030 0.000000 4 C 2.807198 2.427058 1.397899 0.000000 5 C 2.423373 2.794324 2.424371 1.407353 0.000000 6 C 1.402700 2.420431 2.802010 2.430932 1.395334 7 H 4.057556 2.681074 2.197504 3.437129 4.593723 8 H 1.087650 2.158343 3.416707 3.894709 3.407597 9 H 2.154751 1.089919 2.166400 3.413727 3.884242 10 C 3.792520 2.505867 1.498640 2.520140 3.806194 11 C 4.305044 3.815478 2.533405 1.500943 2.500529 12 H 3.408529 3.882895 3.411072 2.167008 1.088580 13 H 2.160631 3.404833 3.889604 3.417444 2.157529 14 H 4.722020 4.248021 3.033130 2.130124 2.979364 15 S 5.357089 4.503636 3.123513 2.779980 4.020017 16 O 6.354958 5.403471 4.015856 3.779500 5.056559 17 O 4.710677 3.576424 2.388076 2.849184 4.185422 18 H 4.384654 3.136325 2.182623 3.009915 4.306600 19 H 4.802767 4.565963 3.409333 2.152510 2.615977 6 7 8 9 10 6 C 0.000000 7 H 4.839648 0.000000 8 H 2.161453 4.747139 0.000000 9 H 3.407843 2.449979 2.484406 0.000000 10 C 4.299980 1.111412 4.663069 2.705596 0.000000 11 C 3.789083 4.025343 5.391771 4.694655 2.961240 12 H 2.153725 5.547042 4.304308 4.972810 4.683451 13 H 1.087691 5.903451 2.486055 4.304055 5.387331 14 H 4.209479 4.481169 5.776154 5.085920 3.370261 15 S 5.156814 3.566325 6.410497 5.112434 2.696188 16 O 6.209165 4.132934 7.398184 5.904598 3.281820 17 O 4.951791 1.985548 5.650597 3.897613 1.429952 18 H 4.859294 1.797468 5.231979 3.268686 1.109409 19 H 4.002134 4.999785 5.869550 5.527384 3.984019 11 12 13 14 15 11 C 0.000000 12 H 2.695984 0.000000 13 H 4.656181 2.481638 0.000000 14 H 1.119490 3.092482 5.030489 0.000000 15 S 1.814677 4.337557 6.110573 2.470661 0.000000 16 O 2.638603 5.332005 7.176599 2.695493 1.458350 17 O 2.741233 4.859306 6.001922 3.401418 1.680279 18 H 3.185964 5.118588 5.932260 3.225065 2.983694 19 H 1.113795 2.373846 4.685216 1.778293 2.390865 16 17 18 19 16 O 0.000000 17 O 2.501055 0.000000 18 H 3.070238 2.092404 0.000000 19 H 3.269407 3.579240 4.291770 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 -3.169058 0.481878 0.021291 2 6 0 -2.045246 1.295944 -0.119624 3 6 0 -0.759655 0.728751 -0.169312 4 6 0 -0.607696 -0.659547 -0.108844 5 6 0 -1.741488 -1.475995 0.060189 6 6 0 -3.014405 -0.908310 0.126314 7 1 0 0.252085 2.662509 0.087575 8 1 0 -4.163803 0.920676 0.051656 9 1 0 -2.165430 2.376992 -0.189016 10 6 0 0.433206 1.629229 -0.279529 11 6 0 0.730208 -1.317077 -0.283482 12 1 0 -1.627629 -2.556137 0.133246 13 1 0 -3.888927 -1.541502 0.258037 14 1 0 0.869446 -1.528380 -1.373996 15 16 0 2.105287 -0.366091 0.422095 16 8 0 3.112263 -0.234624 -0.624566 17 8 0 1.453420 1.170963 0.611492 18 1 0 0.826784 1.695856 -1.314635 19 1 0 0.732225 -2.312506 0.216174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4278751 0.6896940 0.5666044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1416018462 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001329 0.001299 -0.001210 Ang= -0.25 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) = -0.772213194083E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9978 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 0.000444393 0.001604425 0.000161325 2 6 -0.001525587 0.000553964 -0.001067550 3 6 0.000279515 -0.008655338 0.002656574 4 6 0.000660144 0.011786296 0.001369433 5 6 -0.001771868 -0.002105057 -0.000423433 6 6 0.002304315 0.000308629 -0.000094259 7 1 -0.001498675 -0.000208275 0.000286037 8 1 0.000028736 -0.000348724 -0.000195539 9 1 0.000005256 0.000376311 -0.000204732 10 6 0.003813672 0.001631692 -0.000397706 11 6 -0.011988207 -0.008093162 0.002010077 12 1 0.000020848 -0.000185341 0.000244722 13 1 -0.000560829 0.000194579 0.000185420 14 1 0.003110327 0.000471706 -0.004665822 15 16 0.005632057 -0.001323018 -0.005831003 16 8 0.000570758 0.005656651 0.006552071 17 8 -0.001561041 -0.003037686 -0.001937148 18 1 -0.000638567 0.001508800 -0.001100850 19 1 0.002674752 -0.000136452 0.002452381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988207 RMS 0.003463401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006905944 RMS 0.001864445 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.70D-03 DEPred=-1.41D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 4.8079D+00 1.4085D+00 Trust test= 1.21D+00 RLast= 4.69D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.01785 0.01897 0.01956 0.02019 Eigenvalues --- 0.02052 0.02122 0.02155 0.02204 0.02293 Eigenvalues --- 0.04568 0.05130 0.05777 0.07391 0.07799 Eigenvalues --- 0.08450 0.10456 0.11740 0.12120 0.12642 Eigenvalues --- 0.13630 0.16000 0.16001 0.16009 0.16043 Eigenvalues --- 0.19760 0.21414 0.21999 0.22662 0.23898 Eigenvalues --- 0.24608 0.33650 0.33673 0.33684 0.33743 Eigenvalues --- 0.36359 0.37166 0.37230 0.37392 0.38938 Eigenvalues --- 0.39363 0.39834 0.40361 0.42463 0.43760 Eigenvalues --- 0.45279 0.48346 0.48469 0.52864 0.58127 Eigenvalues --- 1.08761 RFO step: Lambda=-1.90545425D-03 EMin= 4.38776536D-03 Quartic linear search produced a step of 0.53757. Iteration 1 RMS(Cart)= 0.02637602 RMS(Int)= 0.00084841 Iteration 2 RMS(Cart)= 0.00062505 RMS(Int)= 0.00055247 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00055247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63582 -0.00104 0.00071 -0.00133 -0.00056 2.63526 R2 2.65072 -0.00094 -0.00140 -0.00380 -0.00503 2.64569 R3 2.05536 0.00029 -0.00032 0.00100 0.00068 2.05604 R4 2.65701 -0.00099 -0.00281 -0.00388 -0.00679 2.65022 R5 2.05965 -0.00033 -0.00086 -0.00108 -0.00194 2.05771 R6 2.64165 0.00473 0.00185 0.01281 0.01446 2.65611 R7 2.83202 0.00175 -0.00069 0.00615 0.00508 2.83710 R8 2.65951 0.00061 -0.00172 0.00108 -0.00070 2.65882 R9 2.83637 -0.00636 0.00036 -0.02183 -0.02115 2.81523 R10 2.63680 -0.00168 0.00062 -0.00278 -0.00205 2.63475 R11 2.05712 -0.00018 -0.00077 -0.00060 -0.00137 2.05575 R12 2.05544 0.00054 -0.00021 0.00200 0.00179 2.05723 R13 2.10027 -0.00057 -0.00255 -0.00112 -0.00366 2.09660 R14 2.70222 -0.00003 0.00067 0.00031 0.00052 2.70274 R15 2.09648 -0.00098 -0.00262 -0.00255 -0.00517 2.09131 R16 2.11553 -0.00439 -0.00439 -0.01314 -0.01753 2.09800 R17 3.42924 0.00461 -0.00557 0.02203 0.01695 3.44619 R18 2.10477 -0.00265 -0.00046 -0.00900 -0.00946 2.09531 R19 2.75588 0.00691 0.00191 0.01064 0.01256 2.76844 R20 3.17527 0.00244 0.00699 0.00526 0.01219 3.18745 A1 2.09112 0.00062 0.00088 0.00074 0.00161 2.09273 A2 2.09930 -0.00049 -0.00110 -0.00180 -0.00290 2.09640 A3 2.09276 -0.00013 0.00023 0.00106 0.00129 2.09405 A4 2.09997 0.00006 -0.00235 0.00161 -0.00102 2.09895 A5 2.09033 0.00017 0.00110 0.00077 0.00201 2.09234 A6 2.09288 -0.00023 0.00124 -0.00238 -0.00100 2.09189 A7 2.09266 -0.00034 0.00205 -0.00076 0.00148 2.09414 A8 2.08058 0.00245 0.01431 0.00371 0.01901 2.09959 A9 2.10993 -0.00211 -0.01636 -0.00303 -0.02086 2.08907 A10 2.08721 -0.00122 0.00031 -0.00411 -0.00387 2.08334 A11 2.12578 -0.00013 -0.00521 0.00202 -0.00375 2.12203 A12 2.06911 0.00136 0.00492 0.00234 0.00789 2.07699 A13 2.09973 0.00011 -0.00212 0.00174 -0.00057 2.09915 A14 2.09374 0.00001 0.00274 -0.00103 0.00181 2.09555 A15 2.08970 -0.00012 -0.00061 -0.00072 -0.00124 2.08846 A16 2.09468 0.00078 0.00152 0.00156 0.00313 2.09781 A17 2.09136 -0.00018 0.00017 0.00072 0.00087 2.09224 A18 2.09714 -0.00061 -0.00169 -0.00229 -0.00400 2.09314 A19 1.98736 -0.00150 0.00636 -0.01896 -0.01206 1.97530 A20 1.90657 0.00296 -0.02329 0.02913 0.00348 1.91004 A21 1.96826 -0.00095 0.00531 -0.00578 -0.00002 1.96824 A22 1.78073 0.00006 0.00558 0.00735 0.01411 1.79484 A23 1.88616 0.00116 -0.00085 0.00634 0.00524 1.89140 A24 1.92572 -0.00171 0.00734 -0.01763 -0.00985 1.91587 A25 1.88272 0.00170 -0.00253 0.01524 0.01307 1.89580 A26 1.98300 0.00345 0.00005 0.02378 0.02345 2.00645 A27 1.91871 0.00032 -0.00127 0.01703 0.01565 1.93436 A28 1.96429 -0.00453 0.00574 -0.04552 -0.03999 1.92430 A29 1.84220 -0.00006 -0.00283 -0.00638 -0.00970 1.83250 A30 1.86770 -0.00111 0.00058 -0.00547 -0.00512 1.86258 A31 1.86650 -0.00533 -0.00802 -0.04530 -0.05306 1.81343 A32 1.80209 -0.00189 -0.01497 -0.00699 -0.02331 1.77879 A33 1.84036 0.00475 0.01687 0.03872 0.05525 1.89561 A34 2.09406 -0.00073 -0.02000 0.01009 -0.01291 2.08115 D1 0.01032 0.00002 0.00039 -0.00009 0.00044 0.01076 D2 -3.12868 0.00010 0.00167 0.00059 0.00244 -3.12624 D3 -3.13303 -0.00005 0.00032 -0.00149 -0.00111 -3.13414 D4 0.01116 0.00003 0.00160 -0.00081 0.00089 0.01205 D5 -0.02461 0.00010 0.00227 0.00843 0.01071 -0.01390 D6 3.11831 0.00010 0.00118 0.00972 0.01087 3.12918 D7 3.11873 0.00017 0.00234 0.00982 0.01227 3.13099 D8 -0.02154 0.00018 0.00125 0.01112 0.01243 -0.00911 D9 0.02626 -0.00022 -0.00485 -0.01420 -0.01921 0.00705 D10 -3.10960 0.00015 0.00173 0.00267 0.00490 -3.10470 D11 -3.11793 -0.00029 -0.00613 -0.01488 -0.02120 -3.13914 D12 0.02940 0.00007 0.00044 0.00199 0.00290 0.03230 D13 -0.04816 0.00028 0.00652 0.02005 0.02661 -0.02155 D14 3.04273 0.00046 0.00720 0.02604 0.03343 3.07616 D15 3.08760 -0.00007 -0.00029 0.00290 0.00278 3.09038 D16 -0.10470 0.00010 0.00040 0.00890 0.00961 -0.09510 D17 0.40648 -0.00112 -0.05870 -0.00568 -0.06394 0.34254 D18 2.38419 -0.00004 -0.06282 0.01098 -0.05129 2.33290 D19 -1.75098 -0.00073 -0.06672 0.00555 -0.06143 -1.81241 D20 -2.72932 -0.00076 -0.05199 0.01136 -0.03998 -2.76930 D21 -0.75161 0.00032 -0.05611 0.02802 -0.02733 -0.77893 D22 1.39641 -0.00037 -0.06000 0.02259 -0.03747 1.35894 D23 0.03401 -0.00013 -0.00396 -0.01168 -0.01553 0.01848 D24 -3.11472 -0.00019 -0.00262 -0.01314 -0.01568 -3.13040 D25 -3.05852 -0.00026 -0.00433 -0.01748 -0.02185 -3.08037 D26 0.07594 -0.00032 -0.00299 -0.01894 -0.02200 0.05393 D27 -1.56724 0.00092 0.02251 -0.00104 0.02126 -1.54598 D28 0.62312 -0.00123 0.02807 -0.03174 -0.00417 0.61895 D29 2.71548 -0.00011 0.02794 -0.01069 0.01714 2.73262 D30 1.52415 0.00102 0.02307 0.00471 0.02773 1.55189 D31 -2.56867 -0.00112 0.02863 -0.02598 0.00230 -2.56636 D32 -0.47631 0.00000 0.02850 -0.00493 0.02361 -0.45270 D33 0.00245 -0.00009 -0.00053 -0.00267 -0.00325 -0.00081 D34 -3.14048 -0.00010 0.00057 -0.00397 -0.00341 3.13930 D35 -3.13203 -0.00004 -0.00188 -0.00121 -0.00312 -3.13514 D36 0.00824 -0.00004 -0.00079 -0.00251 -0.00327 0.00496 D37 1.06363 -0.00040 0.09311 -0.04249 0.05026 1.11389 D38 -3.11063 -0.00075 0.09280 -0.04714 0.04552 -3.06511 D39 -1.10950 -0.00008 0.09747 -0.04332 0.05456 -1.05494 D40 -2.23858 -0.00176 -0.00665 -0.00990 -0.01651 -2.25509 D41 -0.30192 0.00075 0.00270 0.01341 0.01635 -0.28558 D42 -0.09236 -0.00038 -0.00548 -0.00693 -0.01293 -0.10529 D43 1.84430 0.00214 0.00387 0.01637 0.01992 1.86422 D44 1.92355 -0.00355 -0.00549 -0.04241 -0.04786 1.87569 D45 -2.42298 -0.00103 0.00386 -0.01911 -0.01500 -2.43798 D46 -0.52516 0.00021 -0.06133 0.02396 -0.03571 -0.56087 D47 1.43075 -0.00465 -0.06953 -0.01445 -0.08434 1.34641 Item Value Threshold Converged? Maximum Force 0.006906 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.107579 0.001800 NO RMS Displacement 0.026400 0.001200 NO Predicted change in Energy=-1.307784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474573 -1.499008 -0.083889 2 6 0 -4.083792 -1.464406 0.012138 3 6 0 -3.408926 -0.235904 0.058682 4 6 0 -4.135359 0.966650 0.017077 5 6 0 -5.536963 0.922461 -0.097634 6 6 0 -6.199836 -0.303137 -0.147104 7 1 0 -1.435057 -1.140168 -0.227932 8 1 0 -5.996197 -2.453387 -0.112832 9 1 0 -3.519075 -2.394769 0.046821 10 6 0 -1.909128 -0.197269 0.114312 11 6 0 -3.462608 2.289490 0.146953 12 1 0 -6.109620 1.846356 -0.141358 13 1 0 -7.284671 -0.330772 -0.233743 14 1 0 -3.403977 2.553178 1.223801 15 16 0 -1.810650 2.391226 -0.618793 16 8 0 -0.963979 2.941510 0.442596 17 8 0 -1.422509 0.763054 -0.827246 18 1 0 -1.523918 0.040201 1.124236 19 1 0 -4.076619 3.090822 -0.311596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394522 0.000000 3 C 2.425419 1.402436 0.000000 4 C 2.807696 2.431608 1.405550 0.000000 5 C 2.422311 2.796585 2.427918 1.406984 0.000000 6 C 1.400039 2.418997 2.799294 2.429275 1.394252 7 H 4.057980 2.679283 2.189977 3.433707 4.593152 8 H 1.088012 2.156617 3.411835 3.895671 3.406975 9 H 2.154866 1.088891 2.161706 3.417576 3.885454 10 C 3.800816 2.518975 1.501326 2.514014 3.802618 11 C 4.295812 3.807332 2.527506 1.489754 2.496305 12 H 3.405590 3.884415 3.416075 2.167184 1.087856 13 H 2.159556 3.404587 3.887918 3.415315 2.154901 14 H 4.734726 4.251030 3.022665 2.123247 2.992501 15 S 5.370696 4.520082 3.148852 2.799646 4.039095 16 O 6.351444 5.415774 4.027544 3.760158 5.027980 17 O 4.699864 3.570513 2.393457 2.848489 4.181683 18 H 4.408674 3.170735 2.182864 2.983913 4.286710 19 H 4.803401 4.566723 3.413214 2.150252 2.623009 6 7 8 9 10 6 C 0.000000 7 H 4.838416 0.000000 8 H 2.160144 4.747819 0.000000 9 H 3.405732 2.447987 2.482954 0.000000 10 C 4.299967 1.109474 4.673948 2.724975 0.000000 11 C 3.781613 4.001756 5.383442 4.685669 2.932292 12 H 2.151393 5.547824 4.301334 4.973276 4.678237 13 H 1.088640 5.905348 2.486017 4.303314 5.388453 14 H 4.225488 4.430009 5.794126 5.087309 3.321220 15 S 5.171754 3.572756 6.422233 5.125183 2.692108 16 O 6.187865 4.163126 7.398421 5.929673 3.294391 17 O 4.941883 1.995392 5.636887 3.889913 1.430227 18 H 4.857818 1.797088 5.267789 3.327244 1.106674 19 H 4.006753 4.988600 5.870481 5.525489 3.961181 11 12 13 14 15 11 C 0.000000 12 H 2.699289 0.000000 13 H 4.649609 2.475716 0.000000 14 H 1.110213 3.111874 5.049890 0.000000 15 S 1.823646 4.359584 6.125557 2.441326 0.000000 16 O 2.599169 5.293201 7.149573 2.591268 1.464994 17 O 2.727833 4.859320 5.992799 3.367129 1.686728 18 H 3.126165 5.088476 5.930262 3.139999 2.940695 19 H 1.108788 2.389721 4.690945 1.760385 2.391322 16 17 18 19 16 O 0.000000 17 O 2.562893 0.000000 18 H 3.032451 2.083527 0.000000 19 H 3.206185 3.567730 4.228970 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 -3.172774 0.466534 0.029349 2 6 0 -2.057443 1.290113 -0.120468 3 6 0 -0.771907 0.733617 -0.187813 4 6 0 -0.604900 -0.659957 -0.112765 5 6 0 -1.734133 -1.482103 0.056100 6 6 0 -3.008346 -0.920458 0.125914 7 1 0 0.237216 2.666316 0.017966 8 1 0 -4.169570 0.900289 0.074353 9 1 0 -2.184584 2.369854 -0.181128 10 6 0 0.433000 1.622019 -0.301479 11 6 0 0.734588 -1.294467 -0.262882 12 1 0 -1.616974 -2.561365 0.126072 13 1 0 -3.878392 -1.562036 0.254499 14 1 0 0.912692 -1.495962 -1.340032 15 16 0 2.121217 -0.340048 0.438565 16 8 0 3.097245 -0.283657 -0.652488 17 8 0 1.432978 1.188594 0.624661 18 1 0 0.854409 1.643458 -1.324554 19 1 0 0.755446 -2.291069 0.222668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198032 0.6881882 0.5668110 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1506790835 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004102 -0.000055 -0.001579 Ang= 0.50 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) = -0.786239921674E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473509 -0.000154587 0.000166788 2 6 0.000472253 0.000450465 -0.000436456 3 6 0.000132996 -0.000277666 0.000315720 4 6 0.000117975 0.002286681 0.000351790 5 6 0.000269617 -0.000575810 -0.000248667 6 6 -0.000176273 -0.000236299 -0.000093926 7 1 -0.000137932 -0.000001835 -0.000433382 8 1 -0.000084456 -0.000270098 -0.000096928 9 1 0.000144578 -0.000291383 0.000046710 10 6 0.001052568 -0.000355496 0.000238789 11 6 -0.007128610 -0.002555816 -0.001282726 12 1 0.000007550 0.000285322 0.000064875 13 1 -0.000342235 -0.000014337 0.000049830 14 1 0.001900413 0.000994281 0.001225494 15 16 0.004291117 -0.003794086 -0.000724530 16 8 0.000341319 0.000934842 0.000469628 17 8 -0.000352696 0.002078337 -0.000853808 18 1 -0.000383157 0.000673438 0.000556969 19 1 0.000348480 0.000824048 0.000683829 ------------------------------------------------------------------- Cartesian Forces: Max 0.007128610 RMS 0.001426007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003940030 RMS 0.000677075 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 Update second derivatives using D2CorX and points 12 13 DE= -1.40D-03 DEPred=-1.31D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.8079D+00 6.9205D-01 Trust test= 1.07D+00 RLast= 2.31D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.01782 0.01908 0.01951 0.02018 Eigenvalues --- 0.02052 0.02122 0.02153 0.02203 0.02293 Eigenvalues --- 0.04522 0.05235 0.05484 0.07109 0.07879 Eigenvalues --- 0.08341 0.09516 0.11848 0.12119 0.12645 Eigenvalues --- 0.14446 0.16000 0.16005 0.16008 0.16037 Eigenvalues --- 0.19194 0.21702 0.22000 0.22632 0.23859 Eigenvalues --- 0.24681 0.33653 0.33669 0.33684 0.33736 Eigenvalues --- 0.36355 0.37224 0.37250 0.37818 0.38709 Eigenvalues --- 0.39289 0.39773 0.40535 0.42308 0.43982 Eigenvalues --- 0.45267 0.48327 0.48486 0.52902 0.57785 Eigenvalues --- 1.09755 RFO step: Lambda=-1.84858834D-04 EMin= 4.68913422D-03 Quartic linear search produced a step of 0.16964. Iteration 1 RMS(Cart)= 0.00993650 RMS(Int)= 0.00010734 Iteration 2 RMS(Cart)= 0.00009995 RMS(Int)= 0.00004318 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 0.00062 -0.00009 0.00151 0.00142 2.63669 R2 2.64569 0.00019 -0.00085 0.00046 -0.00039 2.64530 R3 2.05604 0.00028 0.00012 0.00076 0.00088 2.05692 R4 2.65022 0.00008 -0.00115 -0.00003 -0.00119 2.64903 R5 2.05771 0.00033 -0.00033 0.00109 0.00076 2.05847 R6 2.65611 0.00093 0.00245 0.00108 0.00354 2.65964 R7 2.83710 0.00069 0.00086 0.00045 0.00129 2.83838 R8 2.65882 0.00021 -0.00012 0.00008 -0.00004 2.65877 R9 2.81523 -0.00119 -0.00359 -0.00184 -0.00540 2.80982 R10 2.63475 0.00060 -0.00035 0.00164 0.00130 2.63605 R11 2.05575 0.00024 -0.00023 0.00074 0.00051 2.05625 R12 2.05723 0.00034 0.00030 0.00089 0.00119 2.05843 R13 2.09660 0.00008 -0.00062 0.00015 -0.00047 2.09613 R14 2.70274 0.00005 0.00009 -0.00107 -0.00101 2.70173 R15 2.09131 0.00052 -0.00088 0.00162 0.00074 2.09205 R16 2.09800 0.00153 -0.00297 0.00518 0.00221 2.10020 R17 3.44619 0.00394 0.00288 0.00534 0.00823 3.45442 R18 2.09531 0.00012 -0.00161 0.00053 -0.00107 2.09423 R19 2.76844 0.00089 0.00213 0.00077 0.00290 2.77134 R20 3.18745 -0.00263 0.00207 -0.00080 0.00126 3.18871 A1 2.09273 -0.00014 0.00027 -0.00093 -0.00066 2.09207 A2 2.09640 0.00002 -0.00049 0.00010 -0.00039 2.09601 A3 2.09405 0.00012 0.00022 0.00082 0.00104 2.09509 A4 2.09895 0.00027 -0.00017 0.00106 0.00087 2.09982 A5 2.09234 -0.00016 0.00034 -0.00095 -0.00060 2.09174 A6 2.09189 -0.00011 -0.00017 -0.00010 -0.00026 2.09163 A7 2.09414 -0.00007 0.00025 0.00023 0.00048 2.09461 A8 2.09959 -0.00052 0.00322 -0.00220 0.00106 2.10065 A9 2.08907 0.00059 -0.00354 0.00198 -0.00163 2.08744 A10 2.08334 -0.00029 -0.00066 -0.00137 -0.00205 2.08129 A11 2.12203 -0.00067 -0.00064 -0.00211 -0.00276 2.11927 A12 2.07699 0.00096 0.00134 0.00364 0.00500 2.08199 A13 2.09915 0.00033 -0.00010 0.00165 0.00154 2.10070 A14 2.09555 -0.00033 0.00031 -0.00189 -0.00158 2.09397 A15 2.08846 0.00000 -0.00021 0.00023 0.00002 2.08848 A16 2.09781 -0.00011 0.00053 -0.00065 -0.00012 2.09769 A17 2.09224 0.00005 0.00015 0.00027 0.00042 2.09265 A18 2.09314 0.00006 -0.00068 0.00038 -0.00030 2.09284 A19 1.97530 -0.00015 -0.00205 0.00163 -0.00038 1.97491 A20 1.91004 0.00041 0.00059 -0.00456 -0.00411 1.90593 A21 1.96824 -0.00052 0.00000 -0.00270 -0.00269 1.96555 A22 1.79484 -0.00044 0.00239 -0.00293 -0.00049 1.79435 A23 1.89140 0.00057 0.00089 0.00629 0.00717 1.89856 A24 1.91587 0.00015 -0.00167 0.00241 0.00077 1.91664 A25 1.89580 0.00144 0.00222 0.00870 0.01090 1.90669 A26 2.00645 -0.00052 0.00398 -0.00322 0.00075 2.00720 A27 1.93436 0.00079 0.00265 0.00828 0.01086 1.94522 A28 1.92430 -0.00180 -0.00678 -0.01674 -0.02355 1.90075 A29 1.83250 -0.00024 -0.00165 -0.00004 -0.00187 1.83063 A30 1.86258 0.00031 -0.00087 0.00298 0.00199 1.86457 A31 1.81343 -0.00010 -0.00900 0.00192 -0.00702 1.80642 A32 1.77879 0.00085 -0.00395 0.00358 -0.00044 1.77834 A33 1.89561 0.00035 0.00937 -0.00034 0.00896 1.90456 A34 2.08115 -0.00067 -0.00219 -0.00840 -0.01071 2.07044 D1 0.01076 0.00004 0.00007 0.00252 0.00261 0.01337 D2 -3.12624 0.00001 0.00041 -0.00108 -0.00065 -3.12689 D3 -3.13414 -0.00001 -0.00019 0.00051 0.00033 -3.13381 D4 0.01205 -0.00004 0.00015 -0.00309 -0.00293 0.00912 D5 -0.01390 -0.00001 0.00182 -0.00007 0.00175 -0.01214 D6 3.12918 0.00002 0.00184 0.00015 0.00200 3.13118 D7 3.13099 0.00004 0.00208 0.00195 0.00404 3.13503 D8 -0.00911 0.00007 0.00211 0.00216 0.00428 -0.00483 D9 0.00705 -0.00002 -0.00326 -0.00309 -0.00636 0.00069 D10 -3.10470 0.00000 0.00083 -0.00362 -0.00274 -3.10744 D11 -3.13914 0.00001 -0.00360 0.00051 -0.00310 3.14095 D12 0.03230 0.00003 0.00049 -0.00002 0.00052 0.03282 D13 -0.02155 -0.00002 0.00451 0.00123 0.00573 -0.01582 D14 3.07616 0.00004 0.00567 0.00563 0.01127 3.08743 D15 3.09038 -0.00006 0.00047 0.00168 0.00218 3.09256 D16 -0.09510 0.00000 0.00163 0.00608 0.00772 -0.08737 D17 0.34254 -0.00006 -0.01085 -0.00770 -0.01854 0.32401 D18 2.33290 -0.00043 -0.00870 -0.01323 -0.02193 2.31098 D19 -1.81241 -0.00029 -0.01042 -0.01528 -0.02572 -1.83813 D20 -2.76930 -0.00003 -0.00678 -0.00820 -0.01496 -2.78426 D21 -0.77893 -0.00040 -0.00464 -0.01373 -0.01836 -0.79729 D22 1.35894 -0.00026 -0.00636 -0.01578 -0.02215 1.33679 D23 0.01848 0.00004 -0.00263 0.00122 -0.00140 0.01708 D24 -3.13040 -0.00002 -0.00266 -0.00037 -0.00302 -3.13342 D25 -3.08037 0.00003 -0.00371 -0.00292 -0.00662 -3.08699 D26 0.05393 -0.00004 -0.00373 -0.00451 -0.00824 0.04569 D27 -1.54598 0.00084 0.00361 0.01370 0.01734 -1.52864 D28 0.61895 -0.00076 -0.00071 -0.00380 -0.00458 0.61437 D29 2.73262 -0.00012 0.00291 0.00420 0.00710 2.73973 D30 1.55189 0.00087 0.00470 0.01796 0.02271 1.57459 D31 -2.56636 -0.00074 0.00039 0.00046 0.00078 -2.56558 D32 -0.45270 -0.00010 0.00401 0.00847 0.01247 -0.44023 D33 -0.00081 -0.00003 -0.00055 -0.00181 -0.00236 -0.00317 D34 3.13930 -0.00006 -0.00058 -0.00203 -0.00260 3.13670 D35 -3.13514 0.00004 -0.00053 -0.00022 -0.00074 -3.13588 D36 0.00496 0.00001 -0.00056 -0.00043 -0.00098 0.00398 D37 1.11389 0.00006 0.00853 0.01235 0.02084 1.13473 D38 -3.06511 -0.00016 0.00772 0.01049 0.01819 -3.04692 D39 -1.05494 0.00034 0.00926 0.01721 0.02647 -1.02847 D40 -2.25509 -0.00020 -0.00280 0.00276 -0.00006 -2.25515 D41 -0.28558 0.00045 0.00277 0.00432 0.00713 -0.27844 D42 -0.10529 -0.00010 -0.00219 -0.00139 -0.00367 -0.10896 D43 1.86422 0.00055 0.00338 0.00016 0.00353 1.86775 D44 1.87569 -0.00110 -0.00812 -0.00802 -0.01612 1.85957 D45 -2.43798 -0.00045 -0.00254 -0.00646 -0.00892 -2.44691 D46 -0.56087 -0.00032 -0.00606 -0.00950 -0.01541 -0.57628 D47 1.34641 0.00006 -0.01431 -0.00594 -0.02033 1.32608 Item Value Threshold Converged? Maximum Force 0.003940 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.049691 0.001800 NO RMS Displacement 0.009951 0.001200 NO Predicted change in Energy=-1.218594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.475095 -1.501108 -0.088945 2 6 0 -4.083602 -1.463931 0.006729 3 6 0 -3.410769 -0.235355 0.061159 4 6 0 -4.138831 0.968424 0.020198 5 6 0 -5.540265 0.920654 -0.094857 6 6 0 -6.202014 -0.306222 -0.146996 7 1 0 -1.434509 -1.139900 -0.208665 8 1 0 -5.994412 -2.457080 -0.123662 9 1 0 -3.517293 -2.393919 0.038023 10 6 0 -1.910500 -0.193424 0.119961 11 6 0 -3.463690 2.287380 0.144277 12 1 0 -6.114235 1.844201 -0.135271 13 1 0 -7.287631 -0.334644 -0.231500 14 1 0 -3.377682 2.555178 1.219476 15 16 0 -1.807847 2.383130 -0.624232 16 8 0 -0.966930 2.936516 0.442225 17 8 0 -1.428655 0.752773 -0.837409 18 1 0 -1.530965 0.065400 1.127216 19 1 0 -4.072533 3.098055 -0.303237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395274 0.000000 3 C 2.426130 1.401808 0.000000 4 C 2.810001 2.433019 1.407422 0.000000 5 C 2.422646 2.796146 2.428055 1.406961 0.000000 6 C 1.399834 2.419007 2.799893 2.430926 1.394939 7 H 4.058466 2.677514 2.190117 3.436679 4.595223 8 H 1.088475 2.157440 3.412541 3.898456 3.408250 9 H 2.155510 1.089295 2.161315 3.419354 3.885418 10 C 3.802634 2.519798 1.502007 2.515015 3.802962 11 C 4.295671 3.804674 2.524659 1.486895 2.497457 12 H 3.406132 3.884246 3.416411 2.166420 1.088123 13 H 2.160150 3.405561 3.889160 3.417058 2.155860 14 H 4.750218 4.257031 3.021567 2.129648 3.012625 15 S 5.368663 4.514094 3.145724 2.801815 4.043516 16 O 6.348087 5.409920 4.022230 3.756654 5.026685 17 O 4.691893 3.560209 2.390104 2.850798 4.181496 18 H 4.414653 3.179669 2.181879 2.973534 4.277781 19 H 4.813045 4.572517 3.417943 2.155071 2.634147 6 7 8 9 10 6 C 0.000000 7 H 4.840240 0.000000 8 H 2.160980 4.747095 0.000000 9 H 3.405942 2.443647 2.483194 0.000000 10 C 4.301289 1.109225 4.675664 2.725927 0.000000 11 C 3.782860 3.998549 5.383888 4.682812 2.927009 12 H 2.152246 5.550682 4.302965 4.973510 4.678509 13 H 1.089272 5.908299 2.487726 4.304499 5.390456 14 H 4.246376 4.412381 5.811543 5.090077 3.303993 15 S 5.173883 3.567046 6.419153 5.116736 2.683839 16 O 6.186165 4.154450 7.395045 5.922945 3.284921 17 O 4.937924 1.994383 5.626610 3.876914 1.429693 18 H 4.855967 1.801841 5.277306 3.343664 1.107068 19 H 4.018482 4.992832 5.880934 5.530509 3.960722 11 12 13 14 15 11 C 0.000000 12 H 2.701840 0.000000 13 H 4.651746 2.476587 0.000000 14 H 1.111380 3.135211 5.073865 0.000000 15 S 1.828001 4.367436 6.129320 2.427600 0.000000 16 O 2.596914 5.293525 7.148822 2.561496 1.466530 17 O 2.731317 4.861982 5.989758 3.358295 1.687392 18 H 3.104640 5.075861 5.928351 3.101269 2.918237 19 H 1.108220 2.401855 4.703766 1.759599 2.396447 16 17 18 19 16 O 0.000000 17 O 2.572817 0.000000 18 H 3.005105 2.083916 0.000000 19 H 3.197903 3.574322 4.207464 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 -3.171325 0.470361 0.032213 2 6 0 -2.052858 1.290705 -0.118978 3 6 0 -0.769793 0.730979 -0.193233 4 6 0 -0.605028 -0.664637 -0.116132 5 6 0 -1.737293 -1.482140 0.054762 6 6 0 -3.010632 -0.917033 0.126294 7 1 0 0.242959 2.664029 -0.008135 8 1 0 -4.166577 0.908256 0.082194 9 1 0 -2.177108 2.371261 -0.178347 10 6 0 0.438487 1.615285 -0.311918 11 6 0 0.733332 -1.296365 -0.259548 12 1 0 -1.622784 -2.562035 0.123513 13 1 0 -3.882603 -1.557223 0.254106 14 1 0 0.935221 -1.486547 -1.335762 15 16 0 2.120691 -0.335119 0.442471 16 8 0 3.093860 -0.288115 -0.653634 17 8 0 1.426074 1.191093 0.630820 18 1 0 0.868474 1.614001 -1.332069 19 1 0 0.762538 -2.296601 0.216713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187814 0.6885035 0.5674114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1742972513 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000994 0.000223 0.000265 Ang= 0.12 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) = -0.787769316373E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228409 -0.000017400 -0.000064291 2 6 0.000210527 0.000224482 0.000002457 3 6 -0.000332104 0.000458300 0.000122709 4 6 -0.000193703 0.000390121 0.000060822 5 6 0.000437749 -0.000342013 -0.000053521 6 6 -0.000045104 -0.000103812 -0.000022710 7 1 -0.000021889 -0.000131858 -0.000010676 8 1 0.000023796 0.000012654 -0.000015013 9 1 0.000022752 -0.000144527 -0.000015544 10 6 0.000148014 -0.001044657 0.000351190 11 6 -0.004190871 -0.000762341 -0.000276860 12 1 0.000010347 0.000138517 -0.000004128 13 1 0.000023716 0.000007370 0.000027140 14 1 0.000460932 0.000358363 0.001267737 15 16 0.003858488 -0.002917116 -0.001332151 16 8 -0.000124852 -0.000126123 -0.000477043 17 8 0.000004275 0.003662646 -0.000290111 18 1 -0.000132369 0.000153053 0.000347168 19 1 0.000068701 0.000184341 0.000382825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190871 RMS 0.001040825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003524055 RMS 0.000519898 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 12 13 14 DE= -1.53D-04 DEPred=-1.22D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 4.8079D+00 2.6659D-01 Trust test= 1.26D+00 RLast= 8.89D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00510 0.01780 0.01888 0.01936 0.02014 Eigenvalues --- 0.02044 0.02127 0.02155 0.02202 0.02292 Eigenvalues --- 0.04106 0.05098 0.05658 0.06792 0.07832 Eigenvalues --- 0.08285 0.09211 0.11820 0.12071 0.12562 Eigenvalues --- 0.14378 0.15995 0.16000 0.16007 0.16045 Eigenvalues --- 0.19144 0.21626 0.21999 0.22608 0.23873 Eigenvalues --- 0.24505 0.33651 0.33682 0.33693 0.33721 Eigenvalues --- 0.36172 0.36922 0.37237 0.37740 0.38628 Eigenvalues --- 0.39249 0.39702 0.40701 0.42220 0.43982 Eigenvalues --- 0.44871 0.48462 0.49439 0.53536 0.56562 Eigenvalues --- 1.06128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.65300459D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33475 -0.33475 Iteration 1 RMS(Cart)= 0.00364184 RMS(Int)= 0.00002116 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00013 0.00048 -0.00011 0.00036 2.63705 R2 2.64530 -0.00012 -0.00013 -0.00056 -0.00069 2.64462 R3 2.05692 -0.00002 0.00029 -0.00026 0.00004 2.05696 R4 2.64903 -0.00003 -0.00040 0.00022 -0.00018 2.64886 R5 2.05847 0.00013 0.00026 0.00032 0.00057 2.05904 R6 2.65964 -0.00003 0.00118 -0.00057 0.00062 2.66026 R7 2.83838 0.00044 0.00043 0.00059 0.00102 2.83940 R8 2.65877 -0.00034 -0.00001 -0.00069 -0.00071 2.65806 R9 2.80982 -0.00048 -0.00181 -0.00215 -0.00395 2.80587 R10 2.63605 0.00005 0.00043 -0.00042 0.00002 2.63607 R11 2.05625 0.00011 0.00017 0.00030 0.00047 2.05672 R12 2.05843 -0.00003 0.00040 -0.00027 0.00013 2.05856 R13 2.09613 0.00011 -0.00016 0.00049 0.00033 2.09646 R14 2.70173 0.00117 -0.00034 0.00201 0.00166 2.70339 R15 2.09205 0.00031 0.00025 0.00083 0.00108 2.09313 R16 2.10020 0.00135 0.00074 0.00310 0.00384 2.10404 R17 3.45442 0.00352 0.00276 0.00668 0.00944 3.46386 R18 2.09423 -0.00006 -0.00036 -0.00104 -0.00140 2.09283 R19 2.77134 -0.00047 0.00097 -0.00127 -0.00030 2.77104 R20 3.18871 -0.00297 0.00042 -0.00232 -0.00191 3.18680 A1 2.09207 -0.00008 -0.00022 -0.00036 -0.00058 2.09149 A2 2.09601 0.00003 -0.00013 0.00003 -0.00010 2.09591 A3 2.09509 0.00006 0.00035 0.00033 0.00068 2.09577 A4 2.09982 0.00006 0.00029 0.00042 0.00071 2.10052 A5 2.09174 -0.00009 -0.00020 -0.00077 -0.00097 2.09077 A6 2.09163 0.00003 -0.00009 0.00035 0.00026 2.09189 A7 2.09461 -0.00006 0.00016 -0.00023 -0.00007 2.09454 A8 2.10065 -0.00036 0.00035 -0.00274 -0.00238 2.09827 A9 2.08744 0.00043 -0.00055 0.00297 0.00241 2.08985 A10 2.08129 -0.00001 -0.00069 -0.00040 -0.00109 2.08020 A11 2.11927 -0.00026 -0.00092 0.00075 -0.00018 2.11909 A12 2.08199 0.00026 0.00167 -0.00029 0.00139 2.08338 A13 2.10070 0.00015 0.00052 0.00086 0.00137 2.10207 A14 2.09397 -0.00016 -0.00053 -0.00086 -0.00138 2.09259 A15 2.08848 0.00001 0.00001 0.00001 0.00001 2.08850 A16 2.09769 -0.00006 -0.00004 -0.00027 -0.00030 2.09739 A17 2.09265 0.00004 0.00014 0.00029 0.00043 2.09309 A18 2.09284 0.00002 -0.00010 -0.00003 -0.00013 2.09271 A19 1.97491 -0.00003 -0.00013 -0.00130 -0.00141 1.97350 A20 1.90593 0.00000 -0.00138 0.00297 0.00156 1.90749 A21 1.96555 -0.00022 -0.00090 -0.00247 -0.00337 1.96218 A22 1.79435 0.00002 -0.00016 0.00042 0.00027 1.79462 A23 1.89856 0.00012 0.00240 0.00120 0.00360 1.90216 A24 1.91664 0.00016 0.00026 -0.00056 -0.00029 1.91634 A25 1.90669 0.00036 0.00365 0.00190 0.00550 1.91220 A26 2.00720 -0.00058 0.00025 -0.00021 0.00003 2.00723 A27 1.94522 0.00030 0.00363 0.00177 0.00538 1.95060 A28 1.90075 -0.00019 -0.00788 -0.00365 -0.01152 1.88923 A29 1.83063 -0.00015 -0.00063 -0.00063 -0.00132 1.82931 A30 1.86457 0.00028 0.00067 0.00062 0.00125 1.86582 A31 1.80642 0.00016 -0.00235 -0.00114 -0.00349 1.80293 A32 1.77834 0.00034 -0.00015 0.00145 0.00129 1.77963 A33 1.90456 -0.00019 0.00300 -0.00190 0.00112 1.90568 A34 2.07044 0.00008 -0.00358 0.00403 0.00042 2.07086 D1 0.01337 -0.00003 0.00087 -0.00192 -0.00105 0.01232 D2 -3.12689 0.00000 -0.00022 0.00024 0.00002 -3.12687 D3 -3.13381 -0.00002 0.00011 -0.00124 -0.00112 -3.13494 D4 0.00912 0.00001 -0.00098 0.00093 -0.00006 0.00906 D5 -0.01214 0.00001 0.00059 0.00120 0.00179 -0.01036 D6 3.13118 0.00002 0.00067 0.00111 0.00178 3.13296 D7 3.13503 0.00001 0.00135 0.00051 0.00186 3.13689 D8 -0.00483 0.00001 0.00143 0.00042 0.00185 -0.00298 D9 0.00069 0.00002 -0.00213 0.00131 -0.00082 -0.00013 D10 -3.10744 0.00002 -0.00092 0.00119 0.00026 -3.10717 D11 3.14095 -0.00001 -0.00104 -0.00085 -0.00189 3.13906 D12 0.03282 -0.00001 0.00017 -0.00097 -0.00081 0.03201 D13 -0.01582 -0.00001 0.00192 0.00003 0.00196 -0.01387 D14 3.08743 0.00003 0.00377 0.00205 0.00582 3.09324 D15 3.09256 -0.00002 0.00073 0.00004 0.00079 3.09335 D16 -0.08737 0.00001 0.00258 0.00206 0.00464 -0.08273 D17 0.32401 -0.00009 -0.00620 0.00350 -0.00270 0.32130 D18 2.31098 -0.00009 -0.00734 0.00512 -0.00221 2.30877 D19 -1.83813 -0.00005 -0.00861 0.00486 -0.00375 -1.84188 D20 -2.78426 -0.00008 -0.00501 0.00344 -0.00157 -2.78583 D21 -0.79729 -0.00008 -0.00614 0.00506 -0.00108 -0.79837 D22 1.33679 -0.00003 -0.00742 0.00480 -0.00262 1.33417 D23 0.01708 0.00000 -0.00047 -0.00075 -0.00122 0.01586 D24 -3.13342 0.00001 -0.00101 0.00030 -0.00071 -3.13413 D25 -3.08699 -0.00002 -0.00222 -0.00274 -0.00497 -3.09196 D26 0.04569 -0.00001 -0.00276 -0.00169 -0.00445 0.04124 D27 -1.52864 0.00023 0.00580 0.00011 0.00595 -1.52269 D28 0.61437 -0.00016 -0.00153 -0.00335 -0.00489 0.60948 D29 2.73973 0.00002 0.00238 -0.00128 0.00109 2.74082 D30 1.57459 0.00025 0.00760 0.00212 0.00976 1.58436 D31 -2.56558 -0.00013 0.00026 -0.00134 -0.00108 -2.56666 D32 -0.44023 0.00005 0.00417 0.00073 0.00491 -0.43532 D33 -0.00317 0.00000 -0.00079 0.00014 -0.00065 -0.00381 D34 3.13670 0.00000 -0.00087 0.00023 -0.00064 3.13606 D35 -3.13588 -0.00001 -0.00025 -0.00090 -0.00115 -3.13703 D36 0.00398 -0.00001 -0.00033 -0.00081 -0.00114 0.00284 D37 1.13473 -0.00002 0.00698 -0.01251 -0.00555 1.12917 D38 -3.04692 -0.00005 0.00609 -0.01240 -0.00632 -3.05323 D39 -1.02847 0.00016 0.00886 -0.01104 -0.00218 -1.03065 D40 -2.25515 0.00002 -0.00002 -0.00063 -0.00065 -2.25580 D41 -0.27844 -0.00001 0.00239 -0.00255 -0.00015 -0.27859 D42 -0.10896 -0.00006 -0.00123 -0.00112 -0.00234 -0.11130 D43 1.86775 -0.00009 0.00118 -0.00304 -0.00184 1.86591 D44 1.85957 -0.00019 -0.00540 -0.00326 -0.00864 1.85093 D45 -2.44691 -0.00022 -0.00299 -0.00518 -0.00814 -2.45505 D46 -0.57628 0.00007 -0.00516 0.00980 0.00466 -0.57162 D47 1.32608 0.00032 -0.00681 0.00852 0.00172 1.32780 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.017953 0.001800 NO RMS Displacement 0.003645 0.001200 NO Predicted change in Energy=-3.545451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474888 -1.501640 -0.091240 2 6 0 -4.083322 -1.462661 0.005464 3 6 0 -3.411446 -0.233791 0.062595 4 6 0 -4.140518 0.969781 0.022332 5 6 0 -5.541523 0.919571 -0.092346 6 6 0 -6.202668 -0.307563 -0.146324 7 1 0 -1.437458 -1.142735 -0.206025 8 1 0 -5.992664 -2.458353 -0.129066 9 1 0 -3.516388 -2.392698 0.034420 10 6 0 -1.910591 -0.194446 0.122084 11 6 0 -3.466416 2.287342 0.141770 12 1 0 -6.116055 1.843111 -0.131537 13 1 0 -7.288415 -0.336262 -0.229957 14 1 0 -3.368181 2.559718 1.216873 15 16 0 -1.805458 2.380498 -0.627920 16 8 0 -0.969722 2.938913 0.439768 17 8 0 -1.424278 0.750888 -0.835191 18 1 0 -1.534396 0.065793 1.130854 19 1 0 -4.073071 3.100662 -0.302064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395466 0.000000 3 C 2.426706 1.401714 0.000000 4 C 2.810937 2.433173 1.407748 0.000000 5 C 2.422129 2.794806 2.427237 1.406586 0.000000 6 C 1.399471 2.418453 2.800002 2.431566 1.394950 7 H 4.054976 2.673514 2.189741 3.438228 4.594494 8 H 1.088495 2.157565 3.412931 3.899419 3.408115 9 H 2.155341 1.089597 2.161640 3.419935 3.884375 10 C 3.802430 2.518477 1.502548 2.517529 3.804034 11 C 4.294722 3.802850 2.522975 1.484805 2.496332 12 H 3.405890 3.883156 3.415571 2.165439 1.088370 13 H 2.160146 3.405410 3.889342 3.417405 2.155850 14 H 4.758572 4.261275 3.022900 2.133385 3.021183 15 S 5.368775 4.512173 3.144919 2.804542 4.047138 16 O 6.347992 5.408972 4.021234 3.755753 5.026156 17 O 4.694122 3.560479 2.392581 2.856785 4.187120 18 H 4.413370 3.178002 2.180423 2.972859 4.275771 19 H 4.815675 4.573685 3.418963 2.156487 2.637706 6 7 8 9 10 6 C 0.000000 7 H 4.838213 0.000000 8 H 2.161087 4.742012 0.000000 9 H 3.405371 2.437657 2.482535 0.000000 10 C 4.301948 1.109398 4.674577 2.723707 0.000000 11 C 3.782011 4.000382 5.383019 4.681537 2.929206 12 H 2.152469 5.550685 4.303234 4.972715 4.679945 13 H 1.089342 5.906325 2.488457 4.304301 5.391200 14 H 4.256045 4.411405 5.820695 5.093779 3.302810 15 S 5.176201 3.567435 6.418413 5.113646 2.684008 16 O 6.186019 4.158807 7.394863 5.922490 3.286958 17 O 4.942455 1.995452 5.627431 3.874955 1.430570 18 H 4.854208 1.804767 5.275876 3.342849 1.107639 19 H 4.021870 4.996209 5.883657 5.531738 3.964084 11 12 13 14 15 11 C 0.000000 12 H 2.700486 0.000000 13 H 4.650716 2.476648 0.000000 14 H 1.113412 3.143652 5.084118 0.000000 15 S 1.832998 4.372233 6.132046 2.424353 0.000000 16 O 2.597466 5.292628 7.148510 2.549566 1.466370 17 O 2.735958 4.868352 5.994690 3.355829 1.686384 18 H 3.105843 5.073863 5.926398 3.096745 2.919696 19 H 1.107479 2.405057 4.707026 1.759732 2.401434 16 17 18 19 16 O 0.000000 17 O 2.572857 0.000000 18 H 3.008533 2.084901 0.000000 19 H 3.194879 3.580750 4.208153 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 -3.171107 0.471885 0.035094 2 6 0 -2.051227 1.290291 -0.117900 3 6 0 -0.769077 0.729103 -0.195099 4 6 0 -0.605808 -0.667027 -0.118153 5 6 0 -1.739511 -1.481807 0.053118 6 6 0 -3.012215 -0.915512 0.126741 7 1 0 0.240029 2.663855 -0.012331 8 1 0 -4.165305 0.911836 0.088335 9 1 0 -2.174520 2.371365 -0.175349 10 6 0 0.438381 1.615238 -0.315354 11 6 0 0.730689 -1.298766 -0.257177 12 1 0 -1.625908 -2.562098 0.121065 13 1 0 -3.884700 -1.555173 0.254297 14 1 0 0.944530 -1.485599 -1.333769 15 16 0 2.121213 -0.332597 0.444852 16 8 0 3.092917 -0.293626 -0.652651 17 8 0 1.429164 1.194434 0.626879 18 1 0 0.866147 1.610151 -1.337046 19 1 0 0.762914 -2.299680 0.215730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4169328 0.6883200 0.5671832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1309072552 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000629 -0.000038 0.000184 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) = -0.788224700446E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017476 -0.000146728 0.000004492 2 6 0.000147449 -0.000000744 -0.000039791 3 6 -0.000061488 0.000315543 -0.000136765 4 6 -0.000016177 -0.000418970 -0.000134958 5 6 0.000047763 0.000052542 -0.000072580 6 6 -0.000191088 0.000023230 -0.000001751 7 1 0.000080285 0.000117448 0.000113498 8 1 0.000020124 0.000044948 0.000009826 9 1 -0.000015285 -0.000010227 0.000017421 10 6 -0.000236234 -0.000537300 0.000418117 11 6 -0.001630742 0.000490555 0.000546166 12 1 -0.000028598 0.000046419 -0.000000871 13 1 0.000057475 0.000001570 -0.000000619 14 1 -0.000168003 -0.000144310 0.000538315 15 16 0.002426882 -0.002888264 -0.001044098 16 8 -0.000028576 -0.000087729 -0.000456979 17 8 -0.000396192 0.003132156 0.000094566 18 1 0.000037396 -0.000003354 -0.000009158 19 1 -0.000027515 0.000013215 0.000155168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132156 RMS 0.000726077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841500 RMS 0.000380729 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 12 13 14 15 DE= -4.55D-05 DEPred=-3.55D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 4.8079D+00 9.4461D-02 Trust test= 1.28D+00 RLast= 3.15D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00480 0.01782 0.01900 0.01929 0.02013 Eigenvalues --- 0.02045 0.02132 0.02154 0.02202 0.02291 Eigenvalues --- 0.03431 0.05291 0.05763 0.07366 0.07818 Eigenvalues --- 0.08327 0.09995 0.11736 0.12085 0.12852 Eigenvalues --- 0.14357 0.15978 0.16001 0.16007 0.16049 Eigenvalues --- 0.19176 0.21276 0.22000 0.22638 0.23990 Eigenvalues --- 0.24286 0.33569 0.33655 0.33683 0.33737 Eigenvalues --- 0.34794 0.36510 0.37240 0.37600 0.38751 Eigenvalues --- 0.39289 0.39707 0.40157 0.42108 0.43887 Eigenvalues --- 0.44454 0.48461 0.48678 0.52738 0.55157 Eigenvalues --- 0.90510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.92550200D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33772 -0.28682 -0.05090 Iteration 1 RMS(Cart)= 0.00459453 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63705 0.00009 0.00019 0.00028 0.00047 2.63752 R2 2.64462 0.00012 -0.00025 0.00036 0.00011 2.64472 R3 2.05696 -0.00005 0.00006 -0.00015 -0.00009 2.05686 R4 2.64886 0.00000 -0.00012 -0.00012 -0.00024 2.64862 R5 2.05904 0.00000 0.00023 0.00003 0.00026 2.05930 R6 2.66026 -0.00020 0.00039 -0.00026 0.00013 2.66039 R7 2.83940 0.00006 0.00041 -0.00006 0.00035 2.83975 R8 2.65806 0.00003 -0.00024 0.00009 -0.00015 2.65791 R9 2.80587 0.00013 -0.00161 0.00060 -0.00101 2.80487 R10 2.63607 0.00008 0.00007 0.00030 0.00037 2.63644 R11 2.05672 0.00005 0.00018 0.00020 0.00039 2.05711 R12 2.05856 -0.00006 0.00011 -0.00016 -0.00006 2.05850 R13 2.09646 -0.00010 0.00009 -0.00045 -0.00037 2.09609 R14 2.70339 0.00059 0.00051 0.00108 0.00159 2.70497 R15 2.09313 0.00000 0.00040 -0.00001 0.00039 2.09353 R16 2.10404 0.00047 0.00141 0.00153 0.00293 2.10698 R17 3.46386 0.00206 0.00361 0.00256 0.00617 3.47003 R18 2.09283 -0.00004 -0.00053 -0.00025 -0.00078 2.09206 R19 2.77104 -0.00038 0.00005 -0.00073 -0.00069 2.77035 R20 3.18680 -0.00284 -0.00058 -0.00269 -0.00327 3.18353 A1 2.09149 -0.00001 -0.00023 0.00004 -0.00019 2.09129 A2 2.09591 0.00001 -0.00006 -0.00009 -0.00015 2.09576 A3 2.09577 0.00000 0.00028 0.00006 0.00034 2.09611 A4 2.10052 0.00000 0.00028 -0.00019 0.00009 2.10061 A5 2.09077 -0.00002 -0.00036 -0.00012 -0.00048 2.09030 A6 2.09189 0.00002 0.00007 0.00032 0.00039 2.09228 A7 2.09454 -0.00001 0.00000 0.00026 0.00026 2.09481 A8 2.09827 -0.00014 -0.00075 0.00033 -0.00041 2.09786 A9 2.08985 0.00015 0.00073 -0.00057 0.00015 2.09000 A10 2.08020 0.00011 -0.00047 0.00010 -0.00038 2.07982 A11 2.11909 -0.00019 -0.00020 -0.00080 -0.00101 2.11808 A12 2.08338 0.00008 0.00072 0.00071 0.00144 2.08482 A13 2.10207 -0.00004 0.00054 -0.00013 0.00041 2.10248 A14 2.09259 0.00002 -0.00055 0.00012 -0.00042 2.09216 A15 2.08850 0.00002 0.00001 0.00000 0.00001 2.08851 A16 2.09739 -0.00006 -0.00011 -0.00008 -0.00019 2.09720 A17 2.09309 0.00003 0.00017 0.00012 0.00029 2.09338 A18 2.09271 0.00003 -0.00006 -0.00005 -0.00011 2.09260 A19 1.97350 0.00002 -0.00050 0.00186 0.00136 1.97486 A20 1.90749 -0.00008 0.00032 -0.00328 -0.00297 1.90452 A21 1.96218 0.00014 -0.00128 0.00069 -0.00059 1.96159 A22 1.79462 -0.00004 0.00007 -0.00014 -0.00007 1.79455 A23 1.90216 -0.00009 0.00158 0.00010 0.00168 1.90384 A24 1.91634 0.00003 -0.00006 0.00068 0.00062 1.91696 A25 1.91220 -0.00004 0.00241 -0.00033 0.00206 1.91426 A26 2.00723 -0.00060 0.00005 -0.00263 -0.00259 2.00464 A27 1.95060 0.00011 0.00237 0.00036 0.00273 1.95333 A28 1.88923 0.00043 -0.00509 0.00215 -0.00293 1.88630 A29 1.82931 -0.00007 -0.00054 -0.00020 -0.00076 1.82855 A30 1.86582 0.00023 0.00052 0.00094 0.00146 1.86728 A31 1.80293 0.00027 -0.00154 0.00179 0.00025 1.80318 A32 1.77963 0.00026 0.00041 0.00009 0.00049 1.78012 A33 1.90568 -0.00024 0.00083 -0.00086 -0.00002 1.90566 A34 2.07086 0.00026 -0.00040 -0.00186 -0.00227 2.06859 D1 0.01232 0.00001 -0.00022 0.00053 0.00030 0.01262 D2 -3.12687 0.00000 -0.00003 -0.00026 -0.00029 -3.12716 D3 -3.13494 0.00000 -0.00036 0.00040 0.00004 -3.13490 D4 0.00906 0.00000 -0.00017 -0.00038 -0.00055 0.00851 D5 -0.01036 -0.00001 0.00069 -0.00028 0.00041 -0.00995 D6 3.13296 -0.00001 0.00070 -0.00018 0.00053 3.13348 D7 3.13689 -0.00001 0.00083 -0.00016 0.00068 3.13757 D8 -0.00298 0.00000 0.00084 -0.00005 0.00079 -0.00219 D9 -0.00013 0.00001 -0.00060 -0.00013 -0.00074 -0.00087 D10 -3.10717 0.00001 -0.00005 -0.00053 -0.00059 -3.10776 D11 3.13906 0.00002 -0.00080 0.00065 -0.00015 3.13891 D12 0.03201 0.00001 -0.00025 0.00025 0.00000 0.03201 D13 -0.01387 -0.00003 0.00095 -0.00050 0.00046 -0.01341 D14 3.09324 -0.00003 0.00254 -0.00033 0.00221 3.09545 D15 3.09335 -0.00003 0.00038 -0.00008 0.00030 3.09364 D16 -0.08273 -0.00003 0.00196 0.00009 0.00205 -0.08068 D17 0.32130 0.00000 -0.00186 -0.00450 -0.00636 0.31495 D18 2.30877 -0.00009 -0.00186 -0.00564 -0.00751 2.30126 D19 -1.84188 -0.00001 -0.00258 -0.00663 -0.00921 -1.85109 D20 -2.78583 0.00000 -0.00129 -0.00491 -0.00621 -2.79204 D21 -0.79837 -0.00009 -0.00130 -0.00606 -0.00736 -0.80573 D22 1.33417 -0.00002 -0.00201 -0.00705 -0.00906 1.32511 D23 0.01586 0.00002 -0.00048 0.00074 0.00025 0.01611 D24 -3.13413 0.00001 -0.00039 0.00004 -0.00035 -3.13448 D25 -3.09196 0.00003 -0.00201 0.00060 -0.00142 -3.09338 D26 0.04124 0.00001 -0.00192 -0.00010 -0.00202 0.03922 D27 -1.52269 -0.00003 0.00289 0.00394 0.00685 -1.51584 D28 0.60948 0.00007 -0.00189 0.00463 0.00275 0.61223 D29 2.74082 0.00001 0.00073 0.00418 0.00491 2.74573 D30 1.58436 -0.00003 0.00445 0.00410 0.00857 1.59293 D31 -2.56666 0.00007 -0.00032 0.00479 0.00447 -2.56219 D32 -0.43532 0.00001 0.00229 0.00434 0.00663 -0.42869 D33 -0.00381 0.00000 -0.00034 -0.00035 -0.00069 -0.00450 D34 3.13606 -0.00001 -0.00035 -0.00046 -0.00080 3.13526 D35 -3.13703 0.00001 -0.00043 0.00034 -0.00008 -3.13712 D36 0.00284 0.00001 -0.00043 0.00024 -0.00020 0.00264 D37 1.12917 0.00025 -0.00082 0.00684 0.00602 1.13519 D38 -3.05323 0.00021 -0.00121 0.00738 0.00617 -3.04707 D39 -1.03065 0.00011 0.00061 0.00771 0.00832 -1.02234 D40 -2.25580 -0.00009 -0.00022 -0.00295 -0.00318 -2.25898 D41 -0.27859 -0.00016 0.00031 -0.00325 -0.00294 -0.28153 D42 -0.11130 -0.00023 -0.00098 -0.00356 -0.00453 -0.11583 D43 1.86591 -0.00030 -0.00044 -0.00386 -0.00429 1.86162 D44 1.85093 0.00001 -0.00374 -0.00233 -0.00607 1.84486 D45 -2.45505 -0.00007 -0.00320 -0.00264 -0.00583 -2.46088 D46 -0.57162 0.00002 0.00079 -0.00223 -0.00143 -0.57305 D47 1.32780 0.00036 -0.00045 -0.00049 -0.00094 1.32686 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.018623 0.001800 NO RMS Displacement 0.004598 0.001200 NO Predicted change in Energy=-1.771414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474740 -1.502181 -0.093973 2 6 0 -4.083044 -1.462128 0.004015 3 6 0 -3.412264 -0.232935 0.063895 4 6 0 -4.141928 0.970381 0.024262 5 6 0 -5.542680 0.919083 -0.092034 6 6 0 -6.203308 -0.308466 -0.147931 7 1 0 -1.436306 -1.142181 -0.196982 8 1 0 -5.991470 -2.459318 -0.133888 9 1 0 -3.515718 -2.392106 0.032345 10 6 0 -1.911324 -0.193130 0.125497 11 6 0 -3.467287 2.287046 0.143906 12 1 0 -6.117723 1.842580 -0.130431 13 1 0 -7.288979 -0.337457 -0.232054 14 1 0 -3.360890 2.557982 1.220205 15 16 0 -1.805932 2.376550 -0.633105 16 8 0 -0.965747 2.936242 0.429913 17 8 0 -1.427282 0.747891 -0.838411 18 1 0 -1.537285 0.074959 1.133242 19 1 0 -4.073551 3.103318 -0.293980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395716 0.000000 3 C 2.426873 1.401587 0.000000 4 C 2.811393 2.433306 1.407817 0.000000 5 C 2.422217 2.794625 2.426959 1.406507 0.000000 6 C 1.399528 2.418583 2.800089 2.431952 1.395145 7 H 4.055757 2.673572 2.190707 3.439805 4.595882 8 H 1.088446 2.157660 3.412946 3.899827 3.408336 9 H 2.155386 1.089733 2.161878 3.420310 3.884329 10 C 3.802593 2.518230 1.502731 2.517856 3.804087 11 C 4.294728 3.801977 2.521851 1.484271 2.496847 12 H 3.406198 3.883181 3.415411 2.165277 1.088576 13 H 2.160350 3.405677 3.889400 3.417612 2.155936 14 H 4.762388 4.261679 3.021408 2.135597 3.027898 15 S 5.366131 4.508504 3.142535 2.804696 4.047253 16 O 6.348627 5.407826 4.020335 3.757297 5.028884 17 O 4.690301 3.556253 2.390885 2.857098 4.186034 18 H 4.415538 3.180987 2.180332 2.969138 4.272825 19 H 4.818086 4.575171 3.419935 2.157631 2.640076 6 7 8 9 10 6 C 0.000000 7 H 4.839607 0.000000 8 H 2.161304 4.742189 0.000000 9 H 3.405465 2.436977 2.482237 0.000000 10 C 4.302231 1.109204 4.674450 2.723647 0.000000 11 C 3.782547 4.000086 5.382995 4.680732 2.927906 12 H 2.152820 5.552378 4.303752 4.972875 4.680107 13 H 1.089312 5.907842 2.489068 4.304531 5.391461 14 H 4.262353 4.404958 5.824673 5.092971 3.296702 15 S 5.175096 3.564870 6.415104 5.109429 2.681387 16 O 6.188221 4.153066 7.395122 5.920447 3.283253 17 O 4.939947 1.995968 5.622664 3.870318 1.431410 18 H 4.853884 1.805858 5.279010 3.348519 1.107848 19 H 4.024607 4.998874 5.886166 5.533294 3.964562 11 12 13 14 15 11 C 0.000000 12 H 2.701410 0.000000 13 H 4.651311 2.476840 0.000000 14 H 1.114964 3.152164 5.091415 0.000000 15 S 1.836262 4.373711 6.131108 2.426019 0.000000 16 O 2.600184 5.296502 7.151124 2.550363 1.466005 17 O 2.737803 4.868245 5.992090 3.354574 1.684653 18 H 3.097906 5.069690 5.925885 3.081964 2.913669 19 H 1.107068 2.407248 4.709750 1.760123 2.405264 16 17 18 19 16 O 0.000000 17 O 2.571097 0.000000 18 H 3.001377 2.086230 0.000000 19 H 3.195369 3.584297 4.200067 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 -3.169995 0.474353 0.038283 2 6 0 -2.048833 1.291050 -0.116714 3 6 0 -0.767941 0.727816 -0.197528 4 6 0 -0.606398 -0.668628 -0.121386 5 6 0 -1.741065 -1.481434 0.052215 6 6 0 -3.013046 -0.913408 0.128641 7 1 0 0.244009 2.662952 -0.023154 8 1 0 -4.163171 0.916146 0.094274 9 1 0 -2.170921 2.372439 -0.173402 10 6 0 0.440442 1.612603 -0.320670 11 6 0 0.729359 -1.300414 -0.261600 12 1 0 -1.628747 -2.562123 0.119245 13 1 0 -3.886068 -1.552075 0.257242 14 1 0 0.947841 -1.481259 -1.339888 15 16 0 2.119442 -0.332074 0.446810 16 8 0 3.094857 -0.291977 -0.646867 17 8 0 1.427288 1.193151 0.627555 18 1 0 0.870634 1.599737 -1.341501 19 1 0 0.763037 -2.303653 0.205281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4180167 0.6884636 0.5674260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1436391028 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000126 0.000201 Ang= 0.03 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) = -0.788468238202E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113888 -0.000000856 -0.000020667 2 6 -0.000088670 -0.000117666 0.000006692 3 6 0.000077887 0.000000658 -0.000027672 4 6 -0.000047522 -0.000433272 -0.000217012 5 6 -0.000082455 0.000121510 -0.000017109 6 6 -0.000005898 0.000065194 0.000019291 7 1 0.000037700 0.000097709 0.000189337 8 1 0.000001573 0.000053730 0.000020028 9 1 -0.000026107 0.000070170 0.000000709 10 6 -0.000404970 -0.000284185 0.000177381 11 6 -0.000411344 0.000801733 0.001173497 12 1 0.000005345 -0.000049008 -0.000017200 13 1 0.000064162 -0.000011774 -0.000015501 14 1 -0.000348828 -0.000436146 -0.000229767 15 16 0.001323577 -0.002221793 -0.001180913 16 8 -0.000004143 0.000026165 -0.000165403 17 8 -0.000343552 0.002513641 0.000443403 18 1 0.000111866 -0.000103753 -0.000181375 19 1 0.000027490 -0.000092057 0.000042282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513641 RMS 0.000562101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182651 RMS 0.000275351 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -2.44D-05 DEPred=-1.77D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 4.8079D+00 9.4098D-02 Trust test= 1.37D+00 RLast= 3.14D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00547 0.01752 0.01790 0.01945 0.02004 Eigenvalues --- 0.02033 0.02136 0.02156 0.02200 0.02286 Eigenvalues --- 0.02592 0.05394 0.05740 0.07385 0.07992 Eigenvalues --- 0.08272 0.09641 0.11663 0.12159 0.13146 Eigenvalues --- 0.15271 0.16000 0.16004 0.16034 0.16047 Eigenvalues --- 0.19592 0.21274 0.22001 0.22636 0.23866 Eigenvalues --- 0.24928 0.32631 0.33658 0.33683 0.33730 Eigenvalues --- 0.33808 0.36760 0.37245 0.38259 0.38629 Eigenvalues --- 0.39367 0.39482 0.40037 0.42114 0.44155 Eigenvalues --- 0.44503 0.48024 0.48465 0.51393 0.54838 Eigenvalues --- 0.73785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.25175687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95506 -0.81768 -0.35455 0.21718 Iteration 1 RMS(Cart)= 0.00432128 RMS(Int)= 0.00001506 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63752 -0.00009 0.00019 -0.00006 0.00013 2.63765 R2 2.64472 0.00001 0.00009 -0.00002 0.00008 2.64480 R3 2.05686 -0.00005 -0.00027 0.00009 -0.00018 2.05668 R4 2.64862 0.00001 0.00000 -0.00001 -0.00001 2.64861 R5 2.05930 -0.00007 0.00016 -0.00015 0.00001 2.05931 R6 2.66039 -0.00016 -0.00056 0.00045 -0.00011 2.66027 R7 2.83975 -0.00011 0.00019 -0.00025 -0.00006 2.83969 R8 2.65791 -0.00001 -0.00023 0.00015 -0.00008 2.65783 R9 2.80487 0.00020 -0.00033 0.00006 -0.00027 2.80459 R10 2.63644 -0.00009 0.00007 0.00000 0.00007 2.63651 R11 2.05711 -0.00004 0.00032 -0.00015 0.00017 2.05728 R12 2.05850 -0.00006 -0.00030 0.00010 -0.00020 2.05830 R13 2.09609 -0.00012 -0.00020 -0.00044 -0.00065 2.09545 R14 2.70497 0.00041 0.00196 0.00042 0.00240 2.70737 R15 2.09353 -0.00015 0.00036 -0.00042 -0.00005 2.09348 R16 2.10698 -0.00036 0.00285 -0.00160 0.00125 2.10822 R17 3.47003 0.00109 0.00540 0.00156 0.00695 3.47698 R18 2.09206 -0.00010 -0.00070 -0.00030 -0.00100 2.09106 R19 2.77035 -0.00011 -0.00133 0.00059 -0.00074 2.76960 R20 3.18353 -0.00218 -0.00366 -0.00292 -0.00657 3.17696 A1 2.09129 0.00004 -0.00012 0.00010 -0.00002 2.09128 A2 2.09576 0.00000 -0.00007 0.00008 0.00001 2.09577 A3 2.09611 -0.00004 0.00019 -0.00019 0.00001 2.09612 A4 2.10061 -0.00005 -0.00001 -0.00006 -0.00007 2.10054 A5 2.09030 0.00004 -0.00046 0.00025 -0.00020 2.09009 A6 2.09228 0.00001 0.00047 -0.00019 0.00028 2.09255 A7 2.09481 -0.00001 0.00014 0.00000 0.00014 2.09495 A8 2.09786 0.00012 -0.00095 0.00049 -0.00046 2.09740 A9 2.09000 -0.00010 0.00083 -0.00052 0.00031 2.09031 A10 2.07982 0.00011 -0.00007 -0.00003 -0.00009 2.07973 A11 2.11808 -0.00005 -0.00039 -0.00005 -0.00044 2.11765 A12 2.08482 -0.00005 0.00048 0.00007 0.00055 2.08537 A13 2.10248 -0.00010 0.00024 -0.00012 0.00012 2.10260 A14 2.09216 0.00007 -0.00025 0.00006 -0.00019 2.09197 A15 2.08851 0.00002 0.00001 0.00007 0.00007 2.08858 A16 2.09720 0.00001 -0.00019 0.00011 -0.00008 2.09712 A17 2.09338 -0.00002 0.00025 -0.00020 0.00005 2.09342 A18 2.09260 0.00001 -0.00005 0.00009 0.00004 2.09264 A19 1.97486 -0.00001 0.00119 -0.00008 0.00111 1.97597 A20 1.90452 -0.00002 -0.00173 0.00051 -0.00121 1.90331 A21 1.96159 0.00021 -0.00044 0.00098 0.00054 1.96213 A22 1.79455 0.00006 0.00008 0.00012 0.00020 1.79475 A23 1.90384 -0.00016 0.00054 -0.00056 -0.00003 1.90381 A24 1.91696 -0.00010 0.00038 -0.00110 -0.00071 1.91625 A25 1.91426 -0.00019 0.00036 0.00031 0.00070 1.91496 A26 2.00464 -0.00034 -0.00263 -0.00080 -0.00343 2.00121 A27 1.95333 -0.00001 0.00099 0.00061 0.00161 1.95494 A28 1.88630 0.00051 0.00073 0.00030 0.00102 1.88731 A29 1.82855 0.00002 -0.00050 0.00038 -0.00008 1.82847 A30 1.86728 0.00007 0.00113 -0.00071 0.00046 1.86774 A31 1.80318 0.00005 0.00129 -0.00085 0.00044 1.80362 A32 1.78012 0.00002 0.00074 0.00004 0.00077 1.78090 A33 1.90566 -0.00014 -0.00181 0.00212 0.00030 1.90597 A34 2.06859 0.00042 0.00021 0.00150 0.00172 2.07031 D1 0.01262 0.00000 -0.00042 0.00035 -0.00007 0.01254 D2 -3.12716 0.00000 -0.00013 0.00003 -0.00009 -3.12725 D3 -3.13490 0.00001 -0.00019 0.00010 -0.00009 -3.13499 D4 0.00851 0.00001 0.00010 -0.00021 -0.00011 0.00840 D5 -0.00995 0.00000 0.00026 -0.00015 0.00010 -0.00985 D6 3.13348 -0.00001 0.00031 -0.00034 -0.00003 3.13345 D7 3.13757 -0.00001 0.00003 0.00009 0.00011 3.13769 D8 -0.00219 -0.00002 0.00008 -0.00010 -0.00001 -0.00220 D9 -0.00087 0.00000 0.00056 -0.00050 0.00007 -0.00079 D10 -3.10776 0.00002 0.00007 0.00018 0.00027 -3.10749 D11 3.13891 0.00000 0.00027 -0.00018 0.00009 3.13900 D12 0.03201 0.00002 -0.00022 0.00050 0.00028 0.03230 D13 -0.01341 0.00000 -0.00054 0.00045 -0.00010 -0.01350 D14 3.09545 0.00000 0.00046 0.00033 0.00079 3.09624 D15 3.09364 -0.00002 -0.00008 -0.00021 -0.00030 3.09334 D16 -0.08068 -0.00001 0.00092 -0.00033 0.00058 -0.08010 D17 0.31495 -0.00002 -0.00242 -0.00076 -0.00317 0.31177 D18 2.30126 0.00003 -0.00271 -0.00034 -0.00305 2.29821 D19 -1.85109 0.00003 -0.00373 -0.00072 -0.00445 -1.85554 D20 -2.79204 -0.00001 -0.00289 -0.00009 -0.00298 -2.79502 D21 -0.80573 0.00005 -0.00319 0.00033 -0.00286 -0.80859 D22 1.32511 0.00004 -0.00420 -0.00005 -0.00425 1.32085 D23 0.01611 0.00000 0.00038 -0.00026 0.00012 0.01623 D24 -3.13448 0.00001 0.00022 0.00008 0.00030 -3.13418 D25 -3.09338 0.00000 -0.00060 -0.00014 -0.00073 -3.09411 D26 0.03922 0.00001 -0.00075 0.00020 -0.00055 0.03867 D27 -1.51584 -0.00010 0.00359 0.00208 0.00565 -1.51019 D28 0.61223 0.00017 0.00295 0.00214 0.00508 0.61731 D29 2.74573 -0.00001 0.00330 0.00106 0.00435 2.75008 D30 1.59293 -0.00010 0.00459 0.00196 0.00652 1.59945 D31 -2.56219 0.00018 0.00395 0.00202 0.00596 -2.55624 D32 -0.42869 0.00000 0.00430 0.00094 0.00523 -0.42346 D33 -0.00450 0.00000 -0.00023 0.00011 -0.00012 -0.00463 D34 3.13526 0.00001 -0.00029 0.00030 0.00000 3.13526 D35 -3.13712 -0.00001 -0.00008 -0.00022 -0.00030 -3.13742 D36 0.00264 0.00000 -0.00013 -0.00004 -0.00017 0.00247 D37 1.13519 0.00018 0.00046 -0.00171 -0.00125 1.13394 D38 -3.04707 0.00019 0.00107 -0.00150 -0.00042 -3.04749 D39 -1.02234 0.00000 0.00190 -0.00256 -0.00066 -1.02300 D40 -2.25898 -0.00013 -0.00311 -0.00546 -0.00857 -2.26755 D41 -0.28153 -0.00025 -0.00438 -0.00344 -0.00782 -0.28936 D42 -0.11583 -0.00023 -0.00385 -0.00538 -0.00924 -0.12506 D43 1.86162 -0.00035 -0.00512 -0.00336 -0.00849 1.85313 D44 1.84486 0.00007 -0.00348 -0.00514 -0.00863 1.83623 D45 -2.46088 -0.00006 -0.00475 -0.00312 -0.00789 -2.46877 D46 -0.57305 0.00015 0.00262 0.00347 0.00608 -0.56697 D47 1.32686 0.00017 0.00375 0.00327 0.00702 1.33388 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.026550 0.001800 NO RMS Displacement 0.004325 0.001200 NO Predicted change in Energy=-1.458755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474790 -1.502408 -0.096395 2 6 0 -4.083170 -1.462048 0.003480 3 6 0 -3.412925 -0.232676 0.065585 4 6 0 -4.142788 0.970463 0.026405 5 6 0 -5.543324 0.918846 -0.091823 6 6 0 -6.203652 -0.308805 -0.149918 7 1 0 -1.435921 -1.142057 -0.190936 8 1 0 -5.991141 -2.459564 -0.138122 9 1 0 -3.515792 -2.392007 0.031540 10 6 0 -1.912081 -0.193064 0.128848 11 6 0 -3.467987 2.286755 0.147438 12 1 0 -6.118465 1.842392 -0.130172 13 1 0 -7.289098 -0.337956 -0.235524 14 1 0 -3.356452 2.554950 1.224586 15 16 0 -1.806935 2.373132 -0.639217 16 8 0 -0.962154 2.939849 0.415863 17 8 0 -1.427931 0.747287 -0.837542 18 1 0 -1.538618 0.078108 1.135951 19 1 0 -4.074235 3.104930 -0.285556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395784 0.000000 3 C 2.426879 1.401584 0.000000 4 C 2.811477 2.433349 1.407757 0.000000 5 C 2.422229 2.794600 2.426804 1.406464 0.000000 6 C 1.399569 2.418666 2.800070 2.432031 1.395183 7 H 4.056015 2.673596 2.191192 3.440509 4.596509 8 H 1.088350 2.157648 3.412876 3.899816 3.408275 9 H 2.155326 1.089739 2.162048 3.420433 3.884309 10 C 3.802369 2.517869 1.502699 2.518004 3.804072 11 C 4.294703 3.801670 2.521362 1.484126 2.497087 12 H 3.406339 3.883247 3.415285 2.165196 1.088666 13 H 2.160329 3.405684 3.889276 3.417577 2.155906 14 H 4.763875 4.260926 3.019493 2.136484 3.031860 15 S 5.363547 4.505875 3.141049 2.804771 4.046627 16 O 6.352948 5.411792 4.024164 3.761196 5.032824 17 O 4.689083 3.555105 2.390852 2.857737 4.185927 18 H 4.417031 3.182658 2.180665 2.968011 4.272229 19 H 4.819223 4.576124 3.420563 2.158233 2.640969 6 7 8 9 10 6 C 0.000000 7 H 4.840170 0.000000 8 H 2.161265 4.742219 0.000000 9 H 3.405474 2.436746 2.482076 0.000000 10 C 4.302172 1.108863 4.674080 2.723363 0.000000 11 C 3.782752 4.000067 5.382880 4.680442 2.927574 12 H 2.152973 5.553093 4.303847 4.972946 4.680153 13 H 1.089207 5.908320 2.489057 4.304451 5.391296 14 H 4.265782 4.400000 5.826140 5.091281 3.292178 15 S 5.173328 3.563027 6.411991 5.106531 2.680736 16 O 6.192508 4.153867 7.399410 5.924311 3.286318 17 O 4.939197 1.996944 5.621029 3.869062 1.432680 18 H 4.854451 1.805540 5.280909 3.351180 1.107820 19 H 4.025717 5.000656 5.887263 5.534323 3.965276 11 12 13 14 15 11 C 0.000000 12 H 2.701770 0.000000 13 H 4.651522 2.476973 0.000000 14 H 1.115624 3.157819 5.095736 0.000000 15 S 1.839940 4.373797 6.129199 2.430601 0.000000 16 O 2.603417 5.300010 7.155315 2.556334 1.465611 17 O 2.738973 4.868340 5.991115 3.352494 1.681175 18 H 3.094793 5.068605 5.926388 3.073618 2.913821 19 H 1.106541 2.407700 4.710765 1.760176 2.408580 16 17 18 19 16 O 0.000000 17 O 2.568132 0.000000 18 H 3.006726 2.086798 0.000000 19 H 3.194416 3.586935 4.196629 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 -3.169620 0.475157 0.042267 2 6 0 -2.048317 1.291293 -0.115255 3 6 0 -0.768037 0.727226 -0.199810 4 6 0 -0.607074 -0.669297 -0.125018 5 6 0 -1.741757 -1.481452 0.051163 6 6 0 -3.013270 -0.912798 0.131306 7 1 0 0.245214 2.662615 -0.029771 8 1 0 -4.162279 0.917486 0.101250 9 1 0 -2.170109 2.372770 -0.170978 10 6 0 0.440220 1.611800 -0.325301 11 6 0 0.728234 -1.301013 -0.268257 12 1 0 -1.629715 -2.562306 0.117460 13 1 0 -3.886214 -1.550993 0.261879 14 1 0 0.947980 -1.476054 -1.347928 15 16 0 2.117398 -0.330861 0.448963 16 8 0 3.099939 -0.292953 -0.637865 17 8 0 1.427621 1.192242 0.624216 18 1 0 0.870874 1.596596 -1.345874 19 1 0 0.763123 -2.306149 0.193171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4194807 0.6883082 0.5673340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1301326701 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000096 0.000067 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) = -0.788718608248E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178909 0.000060004 -0.000008227 2 6 -0.000213261 -0.000143480 -0.000002737 3 6 0.000248046 -0.000191743 0.000014581 4 6 -0.000015906 -0.000232406 -0.000233310 5 6 -0.000172377 0.000138896 -0.000030214 6 6 0.000094249 0.000093442 0.000022411 7 1 0.000039265 0.000043189 0.000114375 8 1 -0.000018410 0.000015360 0.000020400 9 1 -0.000012789 0.000087207 -0.000002920 10 6 -0.000342751 0.000213138 -0.000067269 11 6 0.000609768 0.000667856 0.001251220 12 1 0.000018096 -0.000088142 -0.000008337 13 1 0.000015161 -0.000014090 -0.000016830 14 1 -0.000239649 -0.000545943 -0.000756499 15 16 0.000042220 -0.001178804 -0.000778723 16 8 -0.000009161 0.000191273 0.000096574 17 8 -0.000373925 0.001038076 0.000636879 18 1 0.000094690 -0.000092620 -0.000213941 19 1 0.000057827 -0.000061213 -0.000037433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251220 RMS 0.000365829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056478 RMS 0.000174978 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -2.50D-05 DEPred=-1.46D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 4.8079D+00 9.0078D-02 Trust test= 1.72D+00 RLast= 3.00D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00511 0.01393 0.01788 0.01948 0.01980 Eigenvalues --- 0.02027 0.02129 0.02151 0.02157 0.02206 Eigenvalues --- 0.02302 0.05373 0.05477 0.07243 0.07920 Eigenvalues --- 0.08263 0.09498 0.11634 0.12183 0.12689 Eigenvalues --- 0.15463 0.16001 0.16007 0.16031 0.16113 Eigenvalues --- 0.19169 0.22000 0.22142 0.22634 0.23678 Eigenvalues --- 0.25083 0.33657 0.33682 0.33710 0.33749 Eigenvalues --- 0.34722 0.37183 0.37290 0.37940 0.38828 Eigenvalues --- 0.39394 0.39995 0.41162 0.42108 0.44191 Eigenvalues --- 0.46346 0.48447 0.49346 0.54473 0.56590 Eigenvalues --- 0.65995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.13932997D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.80677 -2.86322 0.63926 0.66706 -0.24986 Iteration 1 RMS(Cart)= 0.00631588 RMS(Int)= 0.00002743 Iteration 2 RMS(Cart)= 0.00003247 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63765 -0.00015 -0.00006 -0.00011 -0.00018 2.63747 R2 2.64480 0.00000 0.00022 -0.00011 0.00011 2.64491 R3 2.05668 -0.00001 -0.00003 0.00001 -0.00002 2.05667 R4 2.64861 0.00002 0.00002 -0.00001 0.00001 2.64862 R5 2.05931 -0.00008 -0.00030 0.00007 -0.00024 2.05907 R6 2.66027 -0.00010 0.00028 -0.00041 -0.00013 2.66014 R7 2.83969 -0.00027 -0.00058 -0.00039 -0.00097 2.83872 R8 2.65783 0.00003 0.00030 -0.00040 -0.00011 2.65772 R9 2.80459 0.00013 0.00087 -0.00047 0.00040 2.80499 R10 2.63651 -0.00013 0.00006 -0.00017 -0.00011 2.63640 R11 2.05728 -0.00008 -0.00017 -0.00007 -0.00024 2.05705 R12 2.05830 -0.00001 -0.00005 0.00000 -0.00005 2.05825 R13 2.09545 -0.00005 -0.00103 0.00046 -0.00057 2.09487 R14 2.70737 -0.00014 0.00172 -0.00009 0.00163 2.70900 R15 2.09348 -0.00019 -0.00078 0.00014 -0.00064 2.09284 R16 2.10822 -0.00089 -0.00190 -0.00072 -0.00262 2.10561 R17 3.47698 -0.00012 0.00416 0.00056 0.00471 3.48169 R18 2.09106 -0.00006 -0.00067 0.00004 -0.00063 2.09043 R19 2.76960 0.00014 0.00023 -0.00052 -0.00028 2.76932 R20 3.17696 -0.00106 -0.00731 -0.00073 -0.00804 3.16892 A1 2.09128 0.00005 0.00025 0.00001 0.00026 2.09154 A2 2.09577 0.00000 0.00012 -0.00002 0.00010 2.09587 A3 2.09612 -0.00005 -0.00037 0.00002 -0.00036 2.09576 A4 2.10054 -0.00006 -0.00030 -0.00017 -0.00047 2.10007 A5 2.09009 0.00007 0.00039 0.00007 0.00046 2.09055 A6 2.09255 -0.00001 -0.00009 0.00010 0.00001 2.09256 A7 2.09495 -0.00001 0.00012 0.00002 0.00015 2.09509 A8 2.09740 0.00025 0.00087 0.00076 0.00164 2.09904 A9 2.09031 -0.00024 -0.00101 -0.00078 -0.00181 2.08851 A10 2.07973 0.00008 0.00018 0.00021 0.00039 2.08012 A11 2.11765 0.00000 -0.00034 -0.00059 -0.00095 2.11669 A12 2.08537 -0.00007 0.00015 0.00038 0.00055 2.08592 A13 2.10260 -0.00011 -0.00040 -0.00015 -0.00056 2.10204 A14 2.09197 0.00009 0.00028 0.00006 0.00035 2.09232 A15 2.08858 0.00002 0.00012 0.00009 0.00021 2.08879 A16 2.09712 0.00004 0.00015 0.00008 0.00022 2.09734 A17 2.09342 -0.00004 -0.00030 0.00000 -0.00030 2.09313 A18 2.09264 -0.00001 0.00015 -0.00008 0.00008 2.09272 A19 1.97597 -0.00002 0.00106 0.00028 0.00135 1.97732 A20 1.90331 0.00003 -0.00072 -0.00109 -0.00185 1.90146 A21 1.96213 0.00018 0.00233 -0.00023 0.00210 1.96423 A22 1.79475 0.00004 0.00019 0.00022 0.00042 1.79517 A23 1.90381 -0.00012 -0.00153 0.00011 -0.00142 1.90240 A24 1.91625 -0.00013 -0.00163 0.00077 -0.00084 1.91541 A25 1.91496 -0.00016 -0.00048 0.00058 0.00009 1.91505 A26 2.00121 -0.00005 -0.00330 -0.00035 -0.00368 1.99753 A27 1.95494 -0.00008 0.00049 -0.00015 0.00033 1.95526 A28 1.88731 0.00030 0.00386 -0.00050 0.00337 1.89068 A29 1.82847 0.00009 0.00075 0.00088 0.00158 1.83005 A30 1.86774 -0.00008 -0.00073 -0.00037 -0.00113 1.86661 A31 1.80362 -0.00015 0.00023 -0.00143 -0.00120 1.80242 A32 1.78090 -0.00014 0.00023 -0.00130 -0.00111 1.77978 A33 1.90597 0.00002 0.00234 -0.00007 0.00228 1.90825 A34 2.07031 0.00037 0.00266 0.00059 0.00323 2.07354 D1 0.01254 0.00000 0.00064 -0.00058 0.00006 0.01260 D2 -3.12725 0.00000 -0.00003 0.00019 0.00016 -3.12708 D3 -3.13499 0.00001 0.00035 0.00005 0.00040 -3.13459 D4 0.00840 0.00001 -0.00032 0.00082 0.00050 0.00891 D5 -0.00985 0.00000 -0.00056 0.00029 -0.00027 -0.01011 D6 3.13345 -0.00001 -0.00085 0.00054 -0.00030 3.13315 D7 3.13769 -0.00001 -0.00028 -0.00033 -0.00061 3.13708 D8 -0.00220 -0.00002 -0.00056 -0.00008 -0.00064 -0.00284 D9 -0.00079 -0.00001 -0.00033 0.00058 0.00025 -0.00055 D10 -3.10749 0.00000 0.00031 0.00055 0.00086 -3.10664 D11 3.13900 -0.00001 0.00033 -0.00019 0.00014 3.13914 D12 0.03230 0.00000 0.00097 -0.00022 0.00075 0.03305 D13 -0.01350 0.00001 -0.00004 -0.00031 -0.00035 -0.01385 D14 3.09624 0.00001 -0.00052 -0.00025 -0.00078 3.09546 D15 3.09334 0.00001 -0.00064 -0.00024 -0.00089 3.09246 D16 -0.08010 0.00001 -0.00112 -0.00019 -0.00132 -0.08142 D17 0.31177 0.00000 -0.00253 -0.00194 -0.00446 0.30731 D18 2.29821 0.00006 -0.00214 -0.00219 -0.00433 2.29388 D19 -1.85554 0.00003 -0.00317 -0.00213 -0.00530 -1.86084 D20 -2.79502 0.00001 -0.00191 -0.00199 -0.00390 -2.79892 D21 -0.80859 0.00006 -0.00153 -0.00224 -0.00376 -0.81235 D22 1.32085 0.00004 -0.00255 -0.00217 -0.00473 1.31612 D23 0.01623 -0.00001 0.00011 0.00003 0.00014 0.01638 D24 -3.13418 0.00000 0.00046 -0.00021 0.00025 -3.13393 D25 -3.09411 -0.00001 0.00060 -0.00001 0.00059 -3.09352 D26 0.03867 0.00000 0.00094 -0.00024 0.00070 0.03937 D27 -1.51019 -0.00005 0.00481 0.00441 0.00924 -1.50095 D28 0.61731 0.00019 0.00718 0.00395 0.01111 0.62842 D29 2.75008 -0.00002 0.00400 0.00305 0.00705 2.75712 D30 1.59945 -0.00004 0.00433 0.00446 0.00881 1.60826 D31 -2.55624 0.00019 0.00669 0.00400 0.01067 -2.54556 D32 -0.42346 -0.00002 0.00351 0.00310 0.00661 -0.41685 D33 -0.00463 0.00000 0.00018 -0.00002 0.00016 -0.00446 D34 3.13526 0.00001 0.00047 -0.00027 0.00020 3.13546 D35 -3.13742 -0.00001 -0.00016 0.00021 0.00006 -3.13736 D36 0.00247 0.00000 0.00013 -0.00003 0.00009 0.00256 D37 1.13394 0.00013 -0.00109 0.00183 0.00072 1.13466 D38 -3.04749 0.00014 -0.00010 0.00176 0.00164 -3.04585 D39 -1.02300 -0.00003 -0.00246 0.00233 -0.00013 -1.02312 D40 -2.26755 -0.00019 -0.01187 -0.00317 -0.01502 -2.28256 D41 -0.28936 -0.00027 -0.00918 -0.00418 -0.01334 -0.30270 D42 -0.12506 -0.00021 -0.01185 -0.00303 -0.01488 -0.13995 D43 1.85313 -0.00028 -0.00916 -0.00404 -0.01321 1.83992 D44 1.83623 0.00000 -0.00961 -0.00243 -0.01204 1.82419 D45 -2.46877 -0.00007 -0.00693 -0.00345 -0.01036 -2.47913 D46 -0.56697 0.00017 0.00671 0.00146 0.00820 -0.55877 D47 1.33388 -0.00005 0.00788 -0.00073 0.00716 1.34104 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.036055 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-5.627037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.475276 -1.502463 -0.099351 2 6 0 -4.083928 -1.463069 0.003353 3 6 0 -3.413622 -0.233855 0.067992 4 6 0 -4.143033 0.969478 0.028814 5 6 0 -5.543295 0.918954 -0.092400 6 6 0 -6.203624 -0.308494 -0.153246 7 1 0 -1.434335 -1.140554 -0.182511 8 1 0 -5.992251 -2.459200 -0.142702 9 1 0 -3.516816 -2.393040 0.031560 10 6 0 -1.913436 -0.192050 0.133254 11 6 0 -3.466841 2.284941 0.153610 12 1 0 -6.117972 1.842631 -0.131005 13 1 0 -7.288848 -0.337492 -0.241345 14 1 0 -3.349080 2.546587 1.230274 15 16 0 -1.810010 2.369774 -0.647811 16 8 0 -0.960234 2.947944 0.396784 17 8 0 -1.431362 0.747108 -0.836605 18 1 0 -1.539719 0.083374 1.138735 19 1 0 -4.073776 3.105553 -0.272911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395690 0.000000 3 C 2.426476 1.401590 0.000000 4 C 2.811013 2.433398 1.407688 0.000000 5 C 2.422383 2.795167 2.426974 1.406407 0.000000 6 C 1.399628 2.418818 2.799755 2.431542 1.395122 7 H 4.057968 2.675613 2.191446 3.440049 4.597091 8 H 1.088342 2.157616 3.412606 3.899341 3.408229 9 H 2.155419 1.089614 2.161957 3.420334 3.884751 10 C 3.802367 2.518610 1.502187 2.516179 3.802779 11 C 4.294442 3.801440 2.520812 1.484335 2.497620 12 H 3.406423 3.883689 3.415391 2.165253 1.088541 13 H 2.160177 3.405630 3.888933 3.417208 2.155875 14 H 4.762712 4.257074 3.014286 2.135683 3.035331 15 S 5.359963 4.503931 3.140514 2.803862 4.043609 16 O 6.359079 5.419344 4.031260 3.765626 5.035926 17 O 4.685868 3.553381 2.389548 2.855094 4.182268 18 H 4.419995 3.186468 2.181431 2.965527 4.271126 19 H 4.819558 4.576978 3.421061 2.158390 2.640698 6 7 8 9 10 6 C 0.000000 7 H 4.841415 0.000000 8 H 2.161094 4.744999 0.000000 9 H 3.405646 2.439524 2.482443 0.000000 10 C 4.301320 1.108560 4.674704 2.724982 0.000000 11 C 3.782862 3.997258 5.382599 4.679840 2.923861 12 H 2.152945 5.553242 4.303684 4.973263 4.678449 13 H 1.089180 5.909627 2.488482 4.304414 5.390411 14 H 4.267791 4.388304 5.824889 5.085761 3.280954 15 S 5.169290 3.560904 6.408218 5.104814 2.680243 16 O 6.196778 4.156461 7.406041 5.932589 3.292052 17 O 4.935156 1.997777 5.618151 3.868250 1.433541 18 H 4.855388 1.804106 5.285055 3.356692 1.107482 19 H 4.025704 5.000424 5.887612 5.535109 3.963108 11 12 13 14 15 11 C 0.000000 12 H 2.702802 0.000000 13 H 4.651976 2.477107 0.000000 14 H 1.114240 3.164711 5.099544 0.000000 15 S 1.842433 4.370755 6.124717 2.434584 0.000000 16 O 2.604186 5.301182 7.159095 2.561713 1.465462 17 O 2.736536 4.864397 5.986721 3.344810 1.676921 18 H 3.087259 5.066323 5.927414 3.057709 2.914177 19 H 1.106208 2.407041 4.710864 1.759884 2.409680 16 17 18 19 16 O 0.000000 17 O 2.566494 0.000000 18 H 3.015303 2.086685 0.000000 19 H 3.188648 3.586415 4.189004 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 -3.169493 0.473662 0.047402 2 6 0 -2.049697 1.291025 -0.113613 3 6 0 -0.769378 0.727767 -0.202931 4 6 0 -0.607150 -0.668624 -0.129735 5 6 0 -1.740220 -1.482127 0.050116 6 6 0 -3.011698 -0.914267 0.135231 7 1 0 0.246393 2.662602 -0.038434 8 1 0 -4.162478 0.914773 0.109768 9 1 0 -2.172320 2.372337 -0.168255 10 6 0 0.439036 1.610872 -0.331107 11 6 0 0.728753 -1.298137 -0.279163 12 1 0 -1.627100 -2.562802 0.115448 13 1 0 -3.883805 -1.552937 0.268808 14 1 0 0.948091 -1.463015 -1.359087 15 16 0 2.114562 -0.328944 0.452108 16 8 0 3.106949 -0.295192 -0.625672 17 8 0 1.425627 1.190647 0.620254 18 1 0 0.871214 1.593716 -1.350638 19 1 0 0.765491 -2.306232 0.174808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224740 0.6882341 0.5674029 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1543327866 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000151 -0.000191 Ang= -0.03 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) = -0.788936111984E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105232 0.000025433 0.000012656 2 6 -0.000138980 -0.000065105 -0.000023558 3 6 0.000148259 -0.000208610 0.000109838 4 6 -0.000070082 0.000097622 -0.000151780 5 6 -0.000147539 0.000044332 -0.000056272 6 6 0.000053215 0.000054555 0.000011408 7 1 0.000026849 -0.000048629 -0.000016135 8 1 -0.000009635 -0.000006789 0.000004962 9 1 0.000002389 0.000036379 -0.000000195 10 6 -0.000039863 0.000295880 -0.000237100 11 6 0.000833287 0.000236024 0.000306548 12 1 0.000002032 -0.000035644 -0.000002241 13 1 -0.000012139 -0.000003927 -0.000011191 14 1 0.000024410 -0.000326438 -0.000412288 15 16 -0.000899201 0.000088263 -0.000107886 16 8 0.000069114 0.000262199 0.000140256 17 8 0.000023984 -0.000475416 0.000467854 18 1 0.000018048 -0.000019946 -0.000060759 19 1 0.000010621 0.000049818 0.000025881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899201 RMS 0.000222867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723273 RMS 0.000116522 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -2.18D-05 DEPred=-5.63D-06 R= 3.87D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 4.8079D+00 1.3281D-01 Trust test= 3.87D+00 RLast= 4.43D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.00817 0.01787 0.01936 0.01970 Eigenvalues --- 0.02026 0.02094 0.02141 0.02158 0.02203 Eigenvalues --- 0.02298 0.05074 0.05537 0.06901 0.07854 Eigenvalues --- 0.08281 0.09441 0.11670 0.12139 0.12473 Eigenvalues --- 0.14867 0.16000 0.16001 0.16009 0.16054 Eigenvalues --- 0.18964 0.21867 0.22000 0.22619 0.23807 Eigenvalues --- 0.24581 0.33657 0.33682 0.33702 0.33731 Eigenvalues --- 0.35946 0.37006 0.37246 0.37628 0.38801 Eigenvalues --- 0.39383 0.39905 0.41235 0.41877 0.44200 Eigenvalues --- 0.45038 0.48451 0.49080 0.54713 0.57734 Eigenvalues --- 0.75447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.48788057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65994 -0.82064 -0.02033 0.24980 -0.06878 Iteration 1 RMS(Cart)= 0.00435831 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00008 -0.00020 -0.00001 -0.00020 2.63727 R2 2.64491 0.00003 -0.00001 0.00016 0.00016 2.64507 R3 2.05667 0.00001 0.00004 0.00001 0.00005 2.05672 R4 2.64862 0.00002 0.00004 -0.00004 0.00000 2.64862 R5 2.05907 -0.00003 -0.00016 0.00001 -0.00015 2.05892 R6 2.66014 0.00011 -0.00005 0.00037 0.00032 2.66047 R7 2.83872 -0.00008 -0.00062 0.00025 -0.00037 2.83836 R8 2.65772 0.00009 -0.00008 0.00023 0.00015 2.65787 R9 2.80499 0.00006 0.00022 0.00004 0.00025 2.80524 R10 2.63640 -0.00005 -0.00015 0.00003 -0.00012 2.63628 R11 2.05705 -0.00003 -0.00022 0.00007 -0.00015 2.05690 R12 2.05825 0.00001 0.00002 0.00003 0.00005 2.05830 R13 2.09487 0.00006 -0.00019 0.00017 -0.00001 2.09486 R14 2.70900 -0.00035 0.00051 -0.00016 0.00035 2.70935 R15 2.09284 -0.00005 -0.00041 0.00006 -0.00035 2.09249 R16 2.10561 -0.00047 -0.00219 0.00003 -0.00217 2.10344 R17 3.48169 -0.00072 0.00153 -0.00050 0.00102 3.48272 R18 2.09043 0.00002 -0.00021 0.00017 -0.00004 2.09039 R19 2.76932 0.00024 0.00004 0.00033 0.00037 2.76969 R20 3.16892 0.00032 -0.00379 -0.00063 -0.00442 3.16450 A1 2.09154 0.00004 0.00017 0.00009 0.00026 2.09179 A2 2.09587 -0.00002 0.00008 -0.00008 0.00001 2.09588 A3 2.09576 -0.00003 -0.00025 -0.00001 -0.00026 2.09550 A4 2.10007 -0.00001 -0.00027 0.00006 -0.00021 2.09986 A5 2.09055 0.00003 0.00035 0.00002 0.00038 2.09093 A6 2.09256 -0.00001 -0.00009 -0.00008 -0.00017 2.09240 A7 2.09509 -0.00001 0.00002 -0.00012 -0.00010 2.09499 A8 2.09904 0.00015 0.00107 0.00003 0.00110 2.10014 A9 2.08851 -0.00013 -0.00110 0.00008 -0.00103 2.08748 A10 2.08012 0.00000 0.00027 0.00008 0.00035 2.08047 A11 2.11669 0.00000 -0.00039 -0.00042 -0.00082 2.11587 A12 2.08592 0.00000 0.00011 0.00035 0.00046 2.08639 A13 2.10204 -0.00005 -0.00037 -0.00010 -0.00047 2.10158 A14 2.09232 0.00004 0.00024 0.00006 0.00030 2.09262 A15 2.08879 0.00001 0.00013 0.00003 0.00016 2.08895 A16 2.09734 0.00003 0.00017 -0.00001 0.00017 2.09751 A17 2.09313 -0.00002 -0.00023 0.00002 -0.00020 2.09292 A18 2.09272 -0.00001 0.00005 -0.00002 0.00004 2.09275 A19 1.97732 0.00001 0.00037 0.00011 0.00048 1.97780 A20 1.90146 0.00000 -0.00038 0.00001 -0.00037 1.90109 A21 1.96423 0.00002 0.00117 -0.00019 0.00098 1.96521 A22 1.79517 0.00002 0.00028 -0.00023 0.00004 1.79521 A23 1.90240 -0.00001 -0.00099 0.00029 -0.00070 1.90170 A24 1.91541 -0.00004 -0.00057 0.00002 -0.00055 1.91486 A25 1.91505 -0.00005 -0.00005 0.00023 0.00019 1.91523 A26 1.99753 0.00012 -0.00141 -0.00043 -0.00186 1.99567 A27 1.95526 -0.00008 -0.00017 -0.00012 -0.00029 1.95497 A28 1.89068 0.00000 0.00180 -0.00039 0.00142 1.89210 A29 1.83005 0.00008 0.00110 0.00032 0.00142 1.83147 A30 1.86661 -0.00008 -0.00100 0.00045 -0.00055 1.86606 A31 1.80242 -0.00009 -0.00115 0.00038 -0.00076 1.80166 A32 1.77978 -0.00009 -0.00086 0.00029 -0.00059 1.77919 A33 1.90825 0.00006 0.00154 0.00101 0.00255 1.91080 A34 2.07354 0.00012 0.00230 0.00078 0.00307 2.07662 D1 0.01260 0.00000 -0.00008 0.00043 0.00036 0.01296 D2 -3.12708 0.00000 0.00018 0.00012 0.00029 -3.12679 D3 -3.13459 0.00001 0.00019 0.00009 0.00029 -3.13431 D4 0.00891 0.00000 0.00045 -0.00022 0.00022 0.00913 D5 -0.01011 0.00000 -0.00014 -0.00019 -0.00034 -0.01045 D6 3.13315 -0.00001 -0.00017 -0.00029 -0.00046 3.13269 D7 3.13708 0.00000 -0.00041 0.00015 -0.00027 3.13681 D8 -0.00284 -0.00001 -0.00044 0.00005 -0.00039 -0.00323 D9 -0.00055 -0.00001 0.00023 -0.00032 -0.00009 -0.00064 D10 -3.10664 -0.00001 0.00065 0.00017 0.00082 -3.10582 D11 3.13914 -0.00001 -0.00002 0.00000 -0.00003 3.13911 D12 0.03305 0.00000 0.00039 0.00049 0.00088 0.03393 D13 -0.01385 0.00002 -0.00016 -0.00003 -0.00019 -0.01404 D14 3.09546 0.00002 -0.00064 0.00014 -0.00050 3.09496 D15 3.09246 0.00002 -0.00054 -0.00052 -0.00105 3.09140 D16 -0.08142 0.00002 -0.00101 -0.00035 -0.00136 -0.08278 D17 0.30731 0.00001 -0.00147 -0.00008 -0.00155 0.30576 D18 2.29388 0.00004 -0.00116 -0.00030 -0.00146 2.29241 D19 -1.86084 0.00001 -0.00138 -0.00040 -0.00178 -1.86262 D20 -2.79892 0.00001 -0.00108 0.00041 -0.00066 -2.79958 D21 -0.81235 0.00004 -0.00077 0.00019 -0.00058 -0.81292 D22 1.31612 0.00001 -0.00098 0.00009 -0.00089 1.31523 D23 0.01638 -0.00001 -0.00006 0.00027 0.00021 0.01658 D24 -3.13393 0.00000 0.00013 0.00003 0.00016 -3.13377 D25 -3.09352 -0.00001 0.00042 0.00012 0.00054 -3.09297 D26 0.03937 0.00000 0.00061 -0.00012 0.00049 0.03986 D27 -1.50095 0.00005 0.00436 0.00259 0.00695 -1.49400 D28 0.62842 0.00010 0.00568 0.00195 0.00763 0.63605 D29 2.75712 0.00003 0.00314 0.00212 0.00526 2.76239 D30 1.60826 0.00005 0.00388 0.00275 0.00664 1.61489 D31 -2.54556 0.00010 0.00520 0.00211 0.00731 -2.53825 D32 -0.41685 0.00003 0.00266 0.00228 0.00494 -0.41191 D33 -0.00446 0.00000 0.00021 -0.00016 0.00005 -0.00441 D34 3.13546 0.00001 0.00023 -0.00006 0.00018 3.13564 D35 -3.13736 -0.00001 0.00002 0.00008 0.00010 -3.13726 D36 0.00256 0.00000 0.00005 0.00018 0.00023 0.00279 D37 1.13466 -0.00003 -0.00079 -0.00170 -0.00251 1.13215 D38 -3.04585 -0.00001 -0.00040 -0.00170 -0.00210 -3.04795 D39 -1.02312 -0.00003 -0.00163 -0.00148 -0.00312 -1.02624 D40 -2.28256 -0.00017 -0.00800 -0.00433 -0.01233 -2.29490 D41 -0.30270 -0.00017 -0.00703 -0.00302 -0.01004 -0.31273 D42 -0.13995 -0.00015 -0.00768 -0.00462 -0.01230 -0.15225 D43 1.83992 -0.00014 -0.00670 -0.00330 -0.01000 1.82992 D44 1.82419 -0.00010 -0.00605 -0.00422 -0.01027 1.81392 D45 -2.47913 -0.00009 -0.00507 -0.00290 -0.00797 -2.48710 D46 -0.55877 0.00011 0.00501 0.00274 0.00776 -0.55101 D47 1.34104 -0.00001 0.00388 0.00364 0.00752 1.34856 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.024570 0.001800 NO RMS Displacement 0.004361 0.001200 NO Predicted change in Energy=-4.954838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.475749 -1.502401 -0.100945 2 6 0 -4.084619 -1.463862 0.003550 3 6 0 -3.413961 -0.234925 0.069806 4 6 0 -4.143095 0.968765 0.030313 5 6 0 -5.543279 0.919161 -0.093068 6 6 0 -6.203671 -0.308103 -0.155467 7 1 0 -1.433584 -1.140140 -0.178816 8 1 0 -5.993247 -2.458840 -0.145295 9 1 0 -3.517764 -2.393889 0.031976 10 6 0 -1.914041 -0.192013 0.135992 11 6 0 -3.465671 2.283514 0.157525 12 1 0 -6.117570 1.842968 -0.132073 13 1 0 -7.288774 -0.336935 -0.245404 14 1 0 -3.343088 2.540611 1.233560 15 16 0 -1.812667 2.367981 -0.653030 16 8 0 -0.960447 2.956953 0.383782 17 8 0 -1.432468 0.747235 -0.834305 18 1 0 -1.540212 0.084367 1.140966 19 1 0 -4.073550 3.105681 -0.264579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.426236 1.401591 0.000000 4 C 2.810669 2.433477 1.407858 0.000000 5 C 2.422516 2.795679 2.427434 1.406484 0.000000 6 C 1.399711 2.418976 2.799747 2.431230 1.395058 7 H 4.059113 2.676946 2.191602 3.439864 4.597571 8 H 1.088368 2.157544 3.412445 3.899022 3.408238 9 H 2.155487 1.089533 2.161789 3.420305 3.885183 10 C 3.802502 2.519236 1.501993 2.515404 3.802439 11 C 4.294226 3.801267 2.520496 1.484470 2.498141 12 H 3.406523 3.884122 3.415829 2.165444 1.088463 13 H 2.160147 3.405664 3.888950 3.417041 2.155861 14 H 4.761838 4.254245 3.010473 2.135068 3.038073 15 S 5.357502 4.502875 3.140343 2.802794 4.041052 16 O 6.364648 5.426659 4.038117 3.769228 5.038088 17 O 4.684742 3.553147 2.389220 2.853794 4.180641 18 H 4.421383 3.188218 2.181804 2.964914 4.271331 19 H 4.819477 4.577416 3.421479 2.158288 2.640149 6 7 8 9 10 6 C 0.000000 7 H 4.842165 0.000000 8 H 2.161030 4.746642 0.000000 9 H 3.405838 2.441337 2.482672 0.000000 10 C 4.301087 1.108552 4.675205 2.725987 0.000000 11 C 3.783000 3.995486 5.382402 4.679377 2.921687 12 H 2.152921 5.553453 4.303624 4.973616 4.677890 13 H 1.089205 5.910399 2.488150 4.304476 5.390196 14 H 4.269369 4.380518 5.824010 5.081693 3.273235 15 S 5.166228 3.560266 6.405719 5.104115 2.680747 16 O 6.200224 4.162516 7.412138 5.940971 3.299504 17 O 4.933451 1.997962 5.617326 3.868535 1.433728 18 H 4.856194 1.803500 5.286954 3.358917 1.107297 19 H 4.025325 5.000377 5.887559 5.535531 3.962161 11 12 13 14 15 11 C 0.000000 12 H 2.703796 0.000000 13 H 4.652442 2.477205 0.000000 14 H 1.113094 3.170081 5.102553 0.000000 15 S 1.842975 4.367976 6.121313 2.435408 0.000000 16 O 2.604008 5.301224 7.161933 2.563677 1.465656 17 O 2.734556 4.862503 5.984860 3.338073 1.674584 18 H 3.083958 5.066114 5.928362 3.048290 2.916771 19 H 1.106186 2.406245 4.710588 1.759915 2.409707 16 17 18 19 16 O 0.000000 17 O 2.566981 0.000000 18 H 3.026748 2.086313 0.000000 19 H 3.183379 3.586387 4.185893 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 -3.169774 0.471600 0.050576 2 6 0 -2.051448 1.290378 -0.112503 3 6 0 -0.770747 0.728492 -0.204962 4 6 0 -0.607020 -0.667945 -0.132698 5 6 0 -1.738666 -1.483014 0.049615 6 6 0 -3.010362 -0.916267 0.137788 7 1 0 0.245495 2.663361 -0.041702 8 1 0 -4.163217 0.911426 0.115136 9 1 0 -2.175127 2.371527 -0.166399 10 6 0 0.437371 1.611493 -0.334353 11 6 0 0.729661 -1.295138 -0.286199 12 1 0 -1.624328 -2.563515 0.114384 13 1 0 -3.881648 -1.555668 0.273416 14 1 0 0.949257 -1.452443 -1.366019 15 16 0 2.112440 -0.327344 0.453973 16 8 0 3.112709 -0.298860 -0.616913 17 8 0 1.424725 1.190853 0.616316 18 1 0 0.869405 1.594776 -1.353752 19 1 0 0.767558 -2.305491 0.162575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238935 0.6881052 0.5673030 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1526294344 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000102 -0.000219 Ang= 0.03 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) = -0.789021821765E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005598 0.000019499 -0.000001595 2 6 -0.000025111 0.000005648 -0.000004296 3 6 0.000004351 -0.000018275 0.000076901 4 6 -0.000085419 0.000104527 -0.000086957 5 6 0.000014393 -0.000020916 -0.000041304 6 6 0.000027023 -0.000014212 0.000000327 7 1 -0.000003411 -0.000054640 -0.000059091 8 1 -0.000002905 -0.000008083 0.000001539 9 1 0.000003802 -0.000008622 0.000000348 10 6 0.000059456 0.000248156 -0.000214342 11 6 0.000684788 -0.000050203 -0.000318749 12 1 0.000005425 -0.000004114 -0.000000834 13 1 -0.000008153 -0.000000060 -0.000001713 14 1 0.000114378 -0.000137426 -0.000009347 15 16 -0.001033850 0.000910310 0.000249916 16 8 -0.000022214 0.000121230 -0.000017486 17 8 0.000292765 -0.001217815 0.000288090 18 1 -0.000029005 0.000016456 0.000025036 19 1 0.000009286 0.000108540 0.000113559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217815 RMS 0.000278250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018165 RMS 0.000138506 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -8.57D-06 DEPred=-4.95D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.8079D+00 1.0126D-01 Trust test= 1.73D+00 RLast= 3.38D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00606 0.01790 0.01920 0.01969 Eigenvalues --- 0.02027 0.02090 0.02142 0.02158 0.02202 Eigenvalues --- 0.02297 0.05242 0.05588 0.06835 0.07846 Eigenvalues --- 0.08391 0.09447 0.11670 0.12174 0.12500 Eigenvalues --- 0.14460 0.15979 0.16001 0.16009 0.16054 Eigenvalues --- 0.18920 0.21299 0.22001 0.22632 0.23956 Eigenvalues --- 0.24263 0.33490 0.33659 0.33685 0.33731 Eigenvalues --- 0.34499 0.36454 0.37254 0.37840 0.38848 Eigenvalues --- 0.39252 0.39458 0.40155 0.42182 0.44149 Eigenvalues --- 0.44359 0.48463 0.48793 0.53406 0.55596 Eigenvalues --- 0.84621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.74079183D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69902 -0.59381 -0.35481 0.31506 -0.06546 Iteration 1 RMS(Cart)= 0.00477055 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00001 -0.00016 0.00002 -0.00014 2.63712 R2 2.64507 -0.00003 0.00011 -0.00005 0.00006 2.64513 R3 2.05672 0.00001 0.00007 -0.00001 0.00006 2.05677 R4 2.64862 0.00001 -0.00001 0.00003 0.00002 2.64864 R5 2.05892 0.00001 -0.00012 0.00004 -0.00008 2.05884 R6 2.66047 0.00004 0.00025 -0.00019 0.00005 2.66052 R7 2.83836 -0.00002 -0.00032 -0.00001 -0.00032 2.83803 R8 2.65787 -0.00001 0.00010 -0.00014 -0.00004 2.65783 R9 2.80524 0.00002 0.00022 -0.00005 0.00016 2.80541 R10 2.63628 0.00000 -0.00009 0.00002 -0.00007 2.63621 R11 2.05690 -0.00001 -0.00015 0.00000 -0.00015 2.05675 R12 2.05830 0.00001 0.00007 -0.00003 0.00005 2.05835 R13 2.09486 0.00006 0.00007 0.00009 0.00016 2.09502 R14 2.70935 -0.00035 -0.00008 -0.00018 -0.00025 2.70910 R15 2.09249 0.00002 -0.00027 0.00004 -0.00023 2.09226 R16 2.10344 -0.00003 -0.00191 0.00026 -0.00165 2.10179 R17 3.48272 -0.00076 -0.00012 -0.00003 -0.00016 3.48256 R18 2.09039 0.00003 0.00010 0.00000 0.00011 2.09050 R19 2.76969 0.00002 0.00037 -0.00023 0.00014 2.76983 R20 3.16450 0.00102 -0.00251 0.00013 -0.00238 3.16213 A1 2.09179 -0.00001 0.00020 -0.00003 0.00017 2.09196 A2 2.09588 0.00000 0.00000 0.00003 0.00003 2.09591 A3 2.09550 0.00000 -0.00020 0.00000 -0.00020 2.09530 A4 2.09986 0.00000 -0.00017 -0.00005 -0.00023 2.09963 A5 2.09093 0.00000 0.00033 -0.00003 0.00031 2.09124 A6 2.09240 0.00000 -0.00016 0.00008 -0.00008 2.09232 A7 2.09499 0.00001 -0.00007 0.00006 -0.00001 2.09498 A8 2.10014 0.00002 0.00103 0.00018 0.00121 2.10136 A9 2.08748 -0.00003 -0.00098 -0.00024 -0.00122 2.08626 A10 2.08047 -0.00003 0.00028 0.00002 0.00030 2.08077 A11 2.11587 0.00003 -0.00063 -0.00050 -0.00115 2.11473 A12 2.08639 0.00001 0.00034 0.00049 0.00084 2.08722 A13 2.10158 0.00002 -0.00039 0.00000 -0.00039 2.10119 A14 2.09262 -0.00001 0.00027 -0.00005 0.00022 2.09284 A15 2.08895 -0.00001 0.00012 0.00005 0.00017 2.08912 A16 2.09751 0.00001 0.00015 0.00002 0.00016 2.09767 A17 2.09292 -0.00001 -0.00017 -0.00002 -0.00019 2.09273 A18 2.09275 -0.00001 0.00002 0.00001 0.00003 2.09278 A19 1.97780 0.00002 0.00029 -0.00007 0.00022 1.97802 A20 1.90109 -0.00001 -0.00035 -0.00006 -0.00041 1.90067 A21 1.96521 -0.00007 0.00073 -0.00020 0.00053 1.96574 A22 1.79521 -0.00001 0.00002 -0.00011 -0.00009 1.79512 A23 1.90170 0.00004 -0.00052 0.00027 -0.00025 1.90144 A24 1.91486 0.00004 -0.00025 0.00019 -0.00006 1.91480 A25 1.91523 -0.00002 0.00010 0.00008 0.00018 1.91541 A26 1.99567 0.00016 -0.00100 -0.00049 -0.00151 1.99416 A27 1.95497 -0.00002 -0.00039 0.00018 -0.00021 1.95477 A28 1.89210 -0.00007 0.00090 -0.00008 0.00083 1.89293 A29 1.83147 0.00002 0.00113 0.00005 0.00118 1.83264 A30 1.86606 -0.00008 -0.00052 0.00030 -0.00021 1.86585 A31 1.80166 -0.00004 -0.00075 -0.00019 -0.00094 1.80072 A32 1.77919 -0.00009 -0.00069 -0.00028 -0.00100 1.77820 A33 1.91080 0.00003 0.00195 -0.00034 0.00161 1.91241 A34 2.07662 -0.00005 0.00191 0.00061 0.00250 2.07912 D1 0.01296 -0.00001 0.00029 -0.00009 0.00020 0.01316 D2 -3.12679 -0.00001 0.00023 0.00004 0.00027 -3.12652 D3 -3.13431 0.00000 0.00027 -0.00002 0.00024 -3.13406 D4 0.00913 0.00000 0.00020 0.00011 0.00031 0.00944 D5 -0.01045 0.00000 -0.00026 -0.00011 -0.00037 -0.01082 D6 3.13269 0.00000 -0.00031 -0.00007 -0.00038 3.13231 D7 3.13681 0.00000 -0.00023 -0.00018 -0.00041 3.13640 D8 -0.00323 0.00000 -0.00029 -0.00014 -0.00042 -0.00365 D9 -0.00064 0.00000 -0.00011 0.00028 0.00017 -0.00047 D10 -3.10582 -0.00002 0.00056 0.00038 0.00093 -3.10489 D11 3.13911 0.00000 -0.00004 0.00014 0.00010 3.13921 D12 0.03393 -0.00002 0.00062 0.00024 0.00087 0.03480 D13 -0.01404 0.00001 -0.00012 -0.00026 -0.00038 -0.01442 D14 3.09496 -0.00001 -0.00049 -0.00030 -0.00078 3.09417 D15 3.09140 0.00003 -0.00073 -0.00035 -0.00108 3.09032 D16 -0.08278 0.00002 -0.00110 -0.00039 -0.00149 -0.08427 D17 0.30576 0.00001 -0.00118 -0.00070 -0.00188 0.30388 D18 2.29241 0.00000 -0.00121 -0.00092 -0.00212 2.29029 D19 -1.86262 -0.00001 -0.00129 -0.00085 -0.00214 -1.86476 D20 -2.79958 -0.00001 -0.00054 -0.00061 -0.00115 -2.80073 D21 -0.81292 -0.00003 -0.00057 -0.00083 -0.00139 -0.81431 D22 1.31523 -0.00003 -0.00065 -0.00075 -0.00141 1.31382 D23 0.01658 -0.00001 0.00015 0.00006 0.00021 0.01679 D24 -3.13377 -0.00001 0.00004 0.00020 0.00024 -3.13354 D25 -3.09297 0.00000 0.00053 0.00012 0.00065 -3.09233 D26 0.03986 0.00001 0.00042 0.00025 0.00067 0.04053 D27 -1.49400 0.00009 0.00487 0.00364 0.00852 -1.48548 D28 0.63605 0.00008 0.00541 0.00325 0.00867 0.64471 D29 2.76239 0.00009 0.00365 0.00342 0.00708 2.76946 D30 1.61489 0.00007 0.00450 0.00359 0.00810 1.62299 D31 -2.53825 0.00007 0.00504 0.00320 0.00825 -2.53000 D32 -0.41191 0.00007 0.00328 0.00338 0.00666 -0.40525 D33 -0.00441 0.00001 0.00004 0.00012 0.00016 -0.00425 D34 3.13564 0.00001 0.00009 0.00008 0.00017 3.13581 D35 -3.13726 0.00000 0.00015 -0.00001 0.00014 -3.13712 D36 0.00279 0.00000 0.00020 -0.00005 0.00014 0.00293 D37 1.13215 -0.00010 -0.00097 -0.00110 -0.00207 1.13008 D38 -3.04795 -0.00009 -0.00079 -0.00127 -0.00206 -3.05001 D39 -1.02624 -0.00003 -0.00148 -0.00094 -0.00242 -1.02866 D40 -2.29490 -0.00010 -0.00827 -0.00381 -0.01207 -2.30697 D41 -0.31273 -0.00011 -0.00666 -0.00434 -0.01099 -0.32372 D42 -0.15225 -0.00008 -0.00815 -0.00410 -0.01226 -0.16450 D43 1.82992 -0.00009 -0.00654 -0.00463 -0.01117 1.81874 D44 1.81392 -0.00012 -0.00669 -0.00393 -0.01061 1.80331 D45 -2.48710 -0.00013 -0.00508 -0.00446 -0.00953 -2.49663 D46 -0.55101 0.00009 0.00468 0.00340 0.00808 -0.54293 D47 1.34856 0.00001 0.00420 0.00294 0.00714 1.35570 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.025743 0.001800 NO RMS Displacement 0.004774 0.001200 NO Predicted change in Energy=-4.231292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.476218 -1.502375 -0.102634 2 6 0 -4.085299 -1.464590 0.003908 3 6 0 -3.414386 -0.235858 0.071595 4 6 0 -4.143169 0.968064 0.031673 5 6 0 -5.543154 0.919312 -0.094025 6 6 0 -6.203642 -0.307778 -0.158028 7 1 0 -1.432936 -1.139568 -0.174536 8 1 0 -5.994202 -2.458542 -0.147881 9 1 0 -3.518694 -2.394706 0.032770 10 6 0 -1.914726 -0.191543 0.138835 11 6 0 -3.464144 2.281829 0.161503 12 1 0 -6.117016 1.843270 -0.133593 13 1 0 -7.288611 -0.336409 -0.249923 14 1 0 -3.335389 2.533577 1.237177 15 16 0 -1.816101 2.366636 -0.658871 16 8 0 -0.961136 2.965377 0.370160 17 8 0 -1.433855 0.746830 -0.832458 18 1 0 -1.541381 0.086479 1.143401 19 1 0 -4.073399 3.106120 -0.254583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395505 0.000000 3 C 2.426020 1.401602 0.000000 4 C 2.810361 2.433500 1.407887 0.000000 5 C 2.422627 2.796054 2.427653 1.406462 0.000000 6 C 1.399742 2.419052 2.799616 2.430907 1.395023 7 H 4.060164 2.678155 2.191670 3.439477 4.597757 8 H 1.088398 2.157519 3.412322 3.898742 3.408261 9 H 2.155572 1.089491 2.161715 3.420262 3.885515 10 C 3.802738 2.519969 1.501821 2.514385 3.801804 11 C 4.293997 3.800832 2.519783 1.484557 2.498806 12 H 3.406600 3.884420 3.416004 2.165496 1.088385 13 H 2.160078 3.405646 3.888843 3.416833 2.155866 14 H 4.761003 4.250724 3.005760 2.134614 3.041739 15 S 5.354914 4.501870 3.140235 2.801446 4.037911 16 O 6.369482 5.433152 4.044191 3.772157 5.039518 17 O 4.683190 3.552470 2.388618 2.852376 4.178681 18 H 4.422670 3.189950 2.181930 2.963517 4.270717 19 H 4.819669 4.578028 3.421915 2.158261 2.639714 6 7 8 9 10 6 C 0.000000 7 H 4.842705 0.000000 8 H 2.160962 4.748215 0.000000 9 H 3.405968 2.443099 2.482911 0.000000 10 C 4.300749 1.108637 4.675855 2.727250 0.000000 11 C 3.783254 3.993080 5.382195 4.678624 2.918695 12 H 2.152930 5.553342 4.303589 4.973871 4.676957 13 H 1.089229 5.910979 2.487842 4.304506 5.389876 14 H 4.271623 4.370842 5.823136 5.076629 3.263574 15 S 5.162737 3.560178 6.403123 5.103682 2.681481 16 O 6.202935 4.167717 7.417480 5.948565 3.305902 17 O 4.931321 1.997839 5.616033 3.868388 1.433594 18 H 4.856525 1.803306 5.288871 3.361480 1.107175 19 H 4.025165 5.000432 5.887812 5.536185 3.960962 11 12 13 14 15 11 C 0.000000 12 H 2.705022 0.000000 13 H 4.653062 2.477331 0.000000 14 H 1.112219 3.176945 5.106490 0.000000 15 S 1.842892 4.364367 6.117357 2.435386 0.000000 16 O 2.603042 5.300565 7.164023 2.564225 1.465729 17 O 2.732445 4.860308 5.982552 3.330418 1.673325 18 H 3.079075 5.064925 5.928814 3.035712 2.919379 19 H 1.106242 2.405369 4.710479 1.760060 2.409497 16 17 18 19 16 O 0.000000 17 O 2.567431 0.000000 18 H 3.036880 2.086060 0.000000 19 H 3.177466 3.587113 4.181351 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 -3.169979 0.469363 0.053922 2 6 0 -2.053157 1.289606 -0.111436 3 6 0 -0.772062 0.729118 -0.207022 4 6 0 -0.606714 -0.667211 -0.135806 5 6 0 -1.736783 -1.483851 0.049072 6 6 0 -3.008769 -0.918364 0.140535 7 1 0 0.244461 2.664054 -0.045398 8 1 0 -4.163904 0.907842 0.120712 9 1 0 -2.178019 2.370610 -0.164629 10 6 0 0.435850 1.611916 -0.337719 11 6 0 0.730903 -1.291495 -0.293789 12 1 0 -1.621068 -2.564162 0.113265 13 1 0 -3.879123 -1.558617 0.278302 14 1 0 0.951244 -1.439592 -1.373858 15 16 0 2.110196 -0.326337 0.456060 16 8 0 3.117891 -0.301869 -0.608042 17 8 0 1.423345 1.191464 0.612685 18 1 0 0.867614 1.594921 -1.357094 19 1 0 0.770036 -2.304917 0.148045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252855 0.6880771 0.5673022 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1625573247 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000107 -0.000245 Ang= -0.03 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) = -0.789094519649E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075563 -0.000007889 -0.000002538 2 6 0.000090612 0.000060643 -0.000002449 3 6 -0.000109711 0.000007655 0.000065389 4 6 -0.000108921 0.000165251 -0.000023086 5 6 0.000088299 -0.000051067 -0.000040912 6 6 -0.000021516 -0.000044063 -0.000005120 7 1 -0.000027833 -0.000038322 -0.000057829 8 1 0.000007220 -0.000006040 -0.000004739 9 1 0.000001874 -0.000029713 0.000002144 10 6 0.000125551 0.000087481 -0.000138192 11 6 0.000385958 -0.000201565 -0.000795265 12 1 -0.000003749 0.000025599 0.000001917 13 1 -0.000004880 0.000007146 0.000004245 14 1 0.000148263 0.000017680 0.000325981 15 16 -0.001021719 0.001315268 0.000458234 16 8 -0.000007432 0.000064476 -0.000112879 17 8 0.000564098 -0.001549263 0.000046653 18 1 -0.000044037 0.000037144 0.000072833 19 1 0.000013488 0.000139578 0.000205613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549263 RMS 0.000347438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420945 RMS 0.000167497 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -7.27D-06 DEPred=-4.23D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.8079D+00 1.0846D-01 Trust test= 1.72D+00 RLast= 3.62D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00572 0.01778 0.01920 0.01970 Eigenvalues --- 0.02027 0.02093 0.02143 0.02159 0.02201 Eigenvalues --- 0.02298 0.05452 0.05561 0.06866 0.07844 Eigenvalues --- 0.08431 0.09365 0.11648 0.12218 0.12685 Eigenvalues --- 0.14804 0.15974 0.16001 0.16014 0.16054 Eigenvalues --- 0.19020 0.20354 0.22001 0.22648 0.23701 Eigenvalues --- 0.24417 0.29395 0.33661 0.33684 0.33713 Eigenvalues --- 0.33797 0.36670 0.37264 0.37861 0.38726 Eigenvalues --- 0.38902 0.39444 0.40085 0.42115 0.43922 Eigenvalues --- 0.44412 0.47393 0.48474 0.52007 0.55367 Eigenvalues --- 0.91252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.98127015D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.37105 -4.04669 -0.27428 1.51966 -0.56974 Iteration 1 RMS(Cart)= 0.01198504 RMS(Int)= 0.00009581 Iteration 2 RMS(Cart)= 0.00011588 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00005 -0.00011 0.00011 0.00000 2.63712 R2 2.64513 -0.00002 0.00003 0.00011 0.00015 2.64528 R3 2.05677 0.00000 0.00007 -0.00001 0.00006 2.05684 R4 2.64864 -0.00003 0.00005 -0.00028 -0.00023 2.64841 R5 2.05884 0.00003 0.00006 -0.00010 -0.00004 2.05880 R6 2.66052 0.00011 0.00002 0.00031 0.00034 2.66086 R7 2.83803 0.00010 0.00004 0.00010 0.00015 2.83819 R8 2.65783 -0.00004 -0.00018 -0.00015 -0.00033 2.65749 R9 2.80541 0.00001 -0.00015 -0.00003 -0.00019 2.80522 R10 2.63621 0.00004 0.00001 0.00002 0.00003 2.63624 R11 2.05675 0.00002 -0.00007 -0.00003 -0.00011 2.05664 R12 2.05835 0.00000 0.00006 0.00000 0.00006 2.05840 R13 2.09502 0.00004 0.00073 -0.00028 0.00044 2.09546 R14 2.70910 -0.00019 -0.00127 0.00022 -0.00105 2.70805 R15 2.09226 0.00006 0.00003 -0.00021 -0.00018 2.09208 R16 2.10179 0.00034 -0.00091 0.00000 -0.00091 2.10087 R17 3.48256 -0.00059 -0.00173 -0.00026 -0.00200 3.48056 R18 2.09050 0.00002 0.00042 -0.00025 0.00017 2.09066 R19 2.76983 -0.00006 0.00006 0.00004 0.00011 2.76993 R20 3.16213 0.00142 -0.00114 0.00065 -0.00049 3.16163 A1 2.09196 -0.00002 0.00013 0.00015 0.00028 2.09224 A2 2.09591 0.00000 0.00002 -0.00010 -0.00008 2.09583 A3 2.09530 0.00002 -0.00015 -0.00005 -0.00020 2.09510 A4 2.09963 0.00002 -0.00022 -0.00021 -0.00044 2.09919 A5 2.09124 -0.00002 0.00023 0.00013 0.00037 2.09160 A6 2.09232 0.00001 -0.00001 0.00007 0.00007 2.09239 A7 2.09498 0.00001 -0.00004 0.00005 0.00001 2.09499 A8 2.10136 -0.00008 0.00153 0.00049 0.00204 2.10340 A9 2.08626 0.00007 -0.00153 -0.00055 -0.00211 2.08415 A10 2.08077 -0.00005 0.00035 0.00019 0.00055 2.08132 A11 2.11473 0.00004 -0.00266 -0.00058 -0.00328 2.11144 A12 2.08722 0.00001 0.00230 0.00039 0.00272 2.08995 A13 2.10119 0.00005 -0.00041 -0.00025 -0.00066 2.10052 A14 2.09284 -0.00004 0.00010 0.00020 0.00031 2.09315 A15 2.08912 -0.00001 0.00031 0.00004 0.00035 2.08948 A16 2.09767 0.00000 0.00018 0.00006 0.00024 2.09792 A17 2.09273 0.00001 -0.00020 0.00003 -0.00016 2.09256 A18 2.09278 -0.00001 0.00001 -0.00009 -0.00008 2.09270 A19 1.97802 0.00004 -0.00023 0.00013 -0.00009 1.97794 A20 1.90067 -0.00003 -0.00008 -0.00035 -0.00044 1.90023 A21 1.96574 -0.00011 -0.00056 0.00041 -0.00015 1.96559 A22 1.79512 -0.00003 -0.00062 0.00021 -0.00040 1.79473 A23 1.90144 0.00006 0.00095 -0.00033 0.00062 1.90206 A24 1.91480 0.00009 0.00056 -0.00011 0.00045 1.91525 A25 1.91541 -0.00001 0.00080 -0.00042 0.00039 1.91581 A26 1.99416 0.00013 -0.00230 -0.00095 -0.00332 1.99083 A27 1.95477 0.00003 0.00010 0.00063 0.00076 1.95553 A28 1.89293 -0.00010 -0.00079 0.00106 0.00028 1.89321 A29 1.83264 -0.00004 0.00146 -0.00074 0.00071 1.83335 A30 1.86585 -0.00004 0.00098 0.00049 0.00151 1.86736 A31 1.80072 0.00006 -0.00127 0.00040 -0.00086 1.79986 A32 1.77820 -0.00002 -0.00146 0.00014 -0.00142 1.77678 A33 1.91241 0.00000 0.00172 0.00002 0.00176 1.91418 A34 2.07912 -0.00020 0.00428 -0.00039 0.00383 2.08295 D1 0.01316 -0.00001 0.00033 0.00001 0.00034 0.01350 D2 -3.12652 -0.00001 0.00050 -0.00001 0.00049 -3.12604 D3 -3.13406 0.00000 0.00020 0.00006 0.00026 -3.13380 D4 0.00944 -0.00001 0.00036 0.00004 0.00040 0.00984 D5 -0.01082 0.00000 -0.00071 0.00004 -0.00066 -0.01148 D6 3.13231 0.00001 -0.00069 0.00002 -0.00067 3.13164 D7 3.13640 0.00000 -0.00057 -0.00001 -0.00058 3.13582 D8 -0.00365 0.00000 -0.00055 -0.00003 -0.00058 -0.00424 D9 -0.00047 0.00001 0.00045 0.00007 0.00052 0.00005 D10 -3.10489 -0.00002 0.00194 0.00016 0.00209 -3.10279 D11 3.13921 0.00001 0.00029 0.00009 0.00037 3.13959 D12 0.03480 -0.00002 0.00177 0.00018 0.00195 0.03675 D13 -0.01442 0.00000 -0.00086 -0.00019 -0.00106 -0.01547 D14 3.09417 -0.00003 -0.00111 -0.00034 -0.00145 3.09273 D15 3.09032 0.00003 -0.00227 -0.00026 -0.00253 3.08779 D16 -0.08427 0.00000 -0.00252 -0.00041 -0.00292 -0.08719 D17 0.30388 -0.00001 -0.00286 -0.00231 -0.00517 0.29871 D18 2.29029 -0.00004 -0.00380 -0.00219 -0.00598 2.28431 D19 -1.86476 -0.00003 -0.00351 -0.00230 -0.00582 -1.87058 D20 -2.80073 -0.00004 -0.00141 -0.00223 -0.00364 -2.80437 D21 -0.81431 -0.00007 -0.00235 -0.00212 -0.00445 -0.81877 D22 1.31382 -0.00006 -0.00207 -0.00222 -0.00429 1.30953 D23 0.01679 -0.00001 0.00049 0.00025 0.00074 0.01753 D24 -3.13354 -0.00001 0.00062 -0.00009 0.00053 -3.13301 D25 -3.09233 0.00002 0.00083 0.00041 0.00124 -3.09109 D26 0.04053 0.00002 0.00096 0.00007 0.00103 0.04156 D27 -1.48548 0.00009 0.01845 0.00369 0.02214 -1.46335 D28 0.64471 0.00005 0.01640 0.00407 0.02047 0.66518 D29 2.76946 0.00012 0.01608 0.00449 0.02056 2.79002 D30 1.62299 0.00006 0.01816 0.00353 0.02170 1.64469 D31 -2.53000 0.00002 0.01611 0.00392 0.02003 -2.50997 D32 -0.40525 0.00009 0.01580 0.00434 0.02012 -0.38513 D33 -0.00425 0.00001 0.00029 -0.00017 0.00012 -0.00413 D34 3.13581 0.00000 0.00027 -0.00015 0.00012 3.13593 D35 -3.13712 0.00001 0.00016 0.00017 0.00033 -3.13679 D36 0.00293 0.00000 0.00015 0.00019 0.00033 0.00326 D37 1.13008 -0.00015 -0.00669 -0.00008 -0.00679 1.12328 D38 -3.05001 -0.00013 -0.00732 0.00002 -0.00731 -3.05732 D39 -1.02866 -0.00005 -0.00631 -0.00030 -0.00661 -1.03527 D40 -2.30697 -0.00004 -0.02298 -0.00512 -0.02810 -2.33507 D41 -0.32372 -0.00003 -0.02205 -0.00491 -0.02697 -0.35069 D42 -0.16450 -0.00004 -0.02413 -0.00552 -0.02965 -0.19415 D43 1.81874 -0.00003 -0.02320 -0.00532 -0.02853 1.79022 D44 1.80331 -0.00015 -0.02233 -0.00565 -0.02796 1.77535 D45 -2.49663 -0.00014 -0.02140 -0.00544 -0.02683 -2.52347 D46 -0.54293 0.00005 0.01768 0.00326 0.02095 -0.52198 D47 1.35570 0.00011 0.01619 0.00377 0.01996 1.37566 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.064822 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-4.592262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477127 -1.502335 -0.106873 2 6 0 -4.086571 -1.465740 0.004707 3 6 0 -3.415526 -0.237411 0.075730 4 6 0 -4.143857 0.966956 0.034706 5 6 0 -5.543187 0.919619 -0.096718 6 6 0 -6.203741 -0.307254 -0.164392 7 1 0 -1.432096 -1.139137 -0.163366 8 1 0 -5.995661 -2.458127 -0.154489 9 1 0 -3.520470 -2.396102 0.034775 10 6 0 -1.915991 -0.190531 0.145805 11 6 0 -3.460770 2.277924 0.170239 12 1 0 -6.116300 1.843917 -0.137654 13 1 0 -7.288356 -0.335434 -0.260848 14 1 0 -3.315029 2.516497 1.246248 15 16 0 -1.825653 2.363623 -0.673209 16 8 0 -0.962786 2.984726 0.335858 17 8 0 -1.435351 0.744137 -0.828354 18 1 0 -1.545283 0.092209 1.149925 19 1 0 -4.073704 3.108590 -0.227600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395505 0.000000 3 C 2.425609 1.401477 0.000000 4 C 2.809814 2.433555 1.408066 0.000000 5 C 2.422876 2.796776 2.428045 1.406286 0.000000 6 C 1.399820 2.419316 2.799407 2.430303 1.395037 7 H 4.061697 2.679768 2.191864 3.439259 4.598259 8 H 1.088431 2.157498 3.411990 3.898226 3.408407 9 H 2.155781 1.089471 2.161629 3.420347 3.886217 10 C 3.803468 2.521406 1.501903 2.513067 3.801027 11 C 4.293349 3.799217 2.517516 1.484458 2.500544 12 H 3.406889 3.885086 3.416378 2.165479 1.088329 13 H 2.160073 3.405809 3.888664 3.416350 2.155855 14 H 4.759897 4.242042 2.994031 2.134448 3.052584 15 S 5.347862 4.498371 3.139106 2.797479 4.029584 16 O 6.380361 5.447416 4.057803 3.779061 5.043002 17 O 4.680077 3.550565 2.387864 2.851407 4.176171 18 H 4.425100 3.193255 2.181823 2.959980 4.268720 19 H 4.821286 4.580243 3.423585 2.158778 2.639717 6 7 8 9 10 6 C 0.000000 7 H 4.843617 0.000000 8 H 2.160937 4.750362 0.000000 9 H 3.406302 2.445512 2.483191 0.000000 10 C 4.300540 1.108871 4.677166 2.729694 0.000000 11 C 3.784047 3.987871 5.381570 4.676370 2.912080 12 H 2.153113 5.553471 4.303768 4.974518 4.675674 13 H 1.089260 5.911955 2.487608 4.304731 5.389682 14 H 4.278800 4.346965 5.821919 5.063942 3.239797 15 S 5.153652 3.561482 6.395882 5.101826 2.683775 16 O 6.209266 4.180397 7.429328 5.965376 3.320689 17 O 4.927860 1.997233 5.612933 3.867016 1.433040 18 H 4.856772 1.803818 5.292596 3.366989 1.107079 19 H 4.026045 5.002540 5.889618 5.538641 3.959717 11 12 13 14 15 11 C 0.000000 12 H 2.708320 0.000000 13 H 4.654663 2.477593 0.000000 14 H 1.111735 3.196040 5.117830 0.000000 15 S 1.841835 4.355061 6.107051 2.434323 0.000000 16 O 2.601331 5.299468 7.168846 2.565365 1.465785 17 O 2.729837 4.857763 5.978729 3.313370 1.673064 18 H 3.066957 5.061673 5.929253 3.003074 2.926047 19 H 1.106332 2.404097 4.711305 1.760225 2.409829 16 17 18 19 16 O 0.000000 17 O 2.568841 0.000000 18 H 3.060827 2.085829 0.000000 19 H 3.163960 3.593390 4.170017 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 -3.170106 0.464517 0.062194 2 6 0 -2.056338 1.287768 -0.108729 3 6 0 -0.774718 0.730147 -0.211917 4 6 0 -0.606025 -0.666096 -0.143376 5 6 0 -1.732609 -1.485797 0.047779 6 6 0 -3.005188 -0.922954 0.147169 7 1 0 0.241213 2.666004 -0.055037 8 1 0 -4.164782 0.900459 0.134691 9 1 0 -2.183859 2.368526 -0.160203 10 6 0 0.432680 1.613272 -0.346053 11 6 0 0.733628 -1.283013 -0.311771 12 1 0 -1.613955 -2.565823 0.110428 13 1 0 -3.873354 -1.565139 0.289902 14 1 0 0.957039 -1.407281 -1.393713 15 16 0 2.104068 -0.325277 0.460881 16 8 0 3.129982 -0.308710 -0.585901 17 8 0 1.420730 1.195157 0.603968 18 1 0 0.862994 1.594191 -1.365901 19 1 0 0.775969 -2.305152 0.109427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4269458 0.6881423 0.5673101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1661388553 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000262 -0.000519 Ang= -0.07 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) = -0.789305544180E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176898 0.000021170 -0.000008841 2 6 0.000199421 0.000100979 -0.000003097 3 6 -0.000171747 0.000037627 0.000013157 4 6 -0.000077675 0.000115832 0.000047876 5 6 0.000181526 -0.000027815 -0.000001890 6 6 -0.000044275 -0.000142729 -0.000014201 7 1 -0.000058831 0.000024630 0.000016498 8 1 0.000012384 0.000000613 -0.000010539 9 1 -0.000008299 -0.000038186 0.000000909 10 6 0.000003874 -0.000177476 0.000049140 11 6 -0.000175807 -0.000268045 -0.000936584 12 1 -0.000008186 0.000039231 0.000000112 13 1 0.000002547 0.000006215 0.000010775 14 1 0.000075050 0.000167955 0.000545970 15 16 -0.000615629 0.001539720 0.000462923 16 8 -0.000026250 -0.000050781 -0.000237536 17 8 0.000838673 -0.001513469 -0.000280947 18 1 -0.000015304 0.000030352 0.000062257 19 1 0.000065425 0.000134179 0.000284017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539720 RMS 0.000368715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569011 RMS 0.000184372 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -2.11D-05 DEPred=-4.59D-06 R= 4.60D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 4.8079D+00 2.7744D-01 Trust test= 4.60D+00 RLast= 9.25D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00104 0.00563 0.01784 0.01931 0.01969 Eigenvalues --- 0.02026 0.02094 0.02144 0.02159 0.02202 Eigenvalues --- 0.02298 0.05358 0.05610 0.06949 0.07832 Eigenvalues --- 0.08391 0.09347 0.11576 0.12070 0.12610 Eigenvalues --- 0.15590 0.15984 0.16002 0.16022 0.16103 Eigenvalues --- 0.18436 0.19548 0.22001 0.22635 0.23002 Eigenvalues --- 0.24567 0.26169 0.33661 0.33684 0.33704 Eigenvalues --- 0.33761 0.36769 0.37267 0.37743 0.38548 Eigenvalues --- 0.38869 0.39496 0.40060 0.42099 0.43653 Eigenvalues --- 0.44558 0.46050 0.48475 0.51841 0.55481 Eigenvalues --- 0.89906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.13005960D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.26239 -7.24334 3.34087 1.46287 -0.82278 Iteration 1 RMS(Cart)= 0.02433669 RMS(Int)= 0.00039281 Iteration 2 RMS(Cart)= 0.00047116 RMS(Int)= 0.00008947 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00012 0.00057 0.00012 0.00070 2.63783 R2 2.64528 -0.00008 0.00024 -0.00056 -0.00028 2.64499 R3 2.05684 -0.00001 -0.00007 0.00005 -0.00001 2.05682 R4 2.64841 -0.00005 -0.00084 0.00004 -0.00082 2.64759 R5 2.05880 0.00003 0.00010 -0.00008 0.00003 2.05883 R6 2.66086 0.00013 0.00057 0.00009 0.00063 2.66149 R7 2.83819 0.00015 0.00123 -0.00033 0.00095 2.83914 R8 2.65749 -0.00008 -0.00111 0.00006 -0.00107 2.65643 R9 2.80522 0.00002 -0.00110 -0.00013 -0.00128 2.80394 R10 2.63624 0.00011 0.00033 0.00030 0.00064 2.63688 R11 2.05664 0.00004 0.00014 -0.00008 0.00006 2.05671 R12 2.05840 0.00000 -0.00006 0.00007 0.00001 2.05841 R13 2.09546 -0.00005 0.00034 -0.00027 0.00008 2.09554 R14 2.70805 0.00015 -0.00130 0.00041 -0.00081 2.70724 R15 2.09208 0.00006 0.00003 -0.00022 -0.00019 2.09189 R16 2.10087 0.00057 0.00283 -0.00090 0.00193 2.10281 R17 3.48056 -0.00007 -0.00268 0.00090 -0.00185 3.47871 R18 2.09066 -0.00004 -0.00037 -0.00032 -0.00069 2.08998 R19 2.76993 -0.00020 -0.00067 -0.00014 -0.00081 2.76912 R20 3.16163 0.00157 0.00407 0.00114 0.00523 3.16686 A1 2.09224 -0.00003 0.00030 0.00004 0.00035 2.09259 A2 2.09583 0.00000 -0.00031 0.00002 -0.00030 2.09553 A3 2.09510 0.00002 0.00001 -0.00006 -0.00006 2.09504 A4 2.09919 0.00003 -0.00076 0.00005 -0.00074 2.09845 A5 2.09160 -0.00004 0.00011 -0.00008 0.00004 2.09165 A6 2.09239 0.00001 0.00065 0.00003 0.00070 2.09309 A7 2.09499 0.00001 0.00028 -0.00006 0.00023 2.09522 A8 2.10340 -0.00017 0.00248 0.00046 0.00308 2.10649 A9 2.08415 0.00016 -0.00283 -0.00040 -0.00339 2.08076 A10 2.08132 -0.00007 0.00069 -0.00006 0.00069 2.08200 A11 2.11144 0.00009 -0.00640 -0.00009 -0.00673 2.10471 A12 2.08995 -0.00003 0.00571 0.00015 0.00605 2.09600 A13 2.10052 0.00008 -0.00077 -0.00002 -0.00083 2.09969 A14 2.09315 -0.00005 0.00022 0.00011 0.00035 2.09350 A15 2.08948 -0.00002 0.00054 -0.00008 0.00048 2.08996 A16 2.09792 -0.00002 0.00022 0.00005 0.00028 2.09820 A17 2.09256 0.00002 0.00011 -0.00015 -0.00004 2.09252 A18 2.09270 0.00000 -0.00033 0.00010 -0.00023 2.09247 A19 1.97794 0.00004 -0.00036 -0.00019 -0.00049 1.97744 A20 1.90023 -0.00003 -0.00107 0.00084 -0.00030 1.89993 A21 1.96559 -0.00009 -0.00150 0.00066 -0.00086 1.96473 A22 1.79473 -0.00004 -0.00062 0.00015 -0.00042 1.79431 A23 1.90206 0.00003 0.00231 -0.00084 0.00146 1.90353 A24 1.91525 0.00010 0.00137 -0.00069 0.00069 1.91594 A25 1.91581 -0.00002 0.00052 0.00042 0.00104 1.91684 A26 1.99083 0.00004 -0.00666 -0.00045 -0.00751 1.98332 A27 1.95553 0.00013 0.00376 0.00106 0.00493 1.96046 A28 1.89321 -0.00003 -0.00051 0.00046 0.00002 1.89323 A29 1.83335 -0.00012 -0.00198 -0.00092 -0.00294 1.83041 A30 1.86736 -0.00001 0.00520 -0.00064 0.00474 1.87210 A31 1.79986 0.00015 0.00045 -0.00056 -0.00002 1.79984 A32 1.77678 0.00004 -0.00119 -0.00003 -0.00173 1.77505 A33 1.91418 -0.00004 -0.00043 0.00026 -0.00008 1.91410 A34 2.08295 -0.00033 0.00322 0.00026 0.00321 2.08617 D1 0.01350 -0.00001 0.00014 0.00015 0.00030 0.01381 D2 -3.12604 -0.00001 0.00046 0.00004 0.00052 -3.12552 D3 -3.13380 -0.00001 0.00002 -0.00014 -0.00012 -3.13392 D4 0.00984 0.00000 0.00034 -0.00025 0.00010 0.00994 D5 -0.01148 0.00000 -0.00069 -0.00005 -0.00075 -0.01223 D6 3.13164 0.00001 -0.00063 -0.00008 -0.00072 3.13093 D7 3.13582 0.00000 -0.00057 0.00024 -0.00033 3.13549 D8 -0.00424 0.00001 -0.00051 0.00021 -0.00030 -0.00454 D9 0.00005 0.00002 0.00126 -0.00049 0.00078 0.00082 D10 -3.10279 -0.00002 0.00329 -0.00036 0.00296 -3.09983 D11 3.13959 0.00001 0.00094 -0.00037 0.00056 3.14015 D12 0.03675 -0.00002 0.00297 -0.00024 0.00275 0.03950 D13 -0.01547 -0.00001 -0.00211 0.00071 -0.00141 -0.01689 D14 3.09273 -0.00005 -0.00192 0.00098 -0.00092 3.09181 D15 3.08779 0.00002 -0.00400 0.00060 -0.00342 3.08437 D16 -0.08719 -0.00002 -0.00381 0.00087 -0.00293 -0.09012 D17 0.29871 -0.00005 -0.01206 -0.00213 -0.01418 0.28452 D18 2.28431 -0.00009 -0.01368 -0.00153 -0.01516 2.26915 D19 -1.87058 -0.00005 -0.01368 -0.00138 -0.01507 -1.88565 D20 -2.80437 -0.00008 -0.01011 -0.00201 -0.01209 -2.81647 D21 -0.81877 -0.00012 -0.01173 -0.00141 -0.01308 -0.83184 D22 1.30953 -0.00008 -0.01173 -0.00126 -0.01298 1.29655 D23 0.01753 -0.00001 0.00157 -0.00061 0.00097 0.01850 D24 -3.13301 -0.00001 0.00089 0.00012 0.00101 -3.13199 D25 -3.09109 0.00003 0.00162 -0.00087 0.00073 -3.09036 D26 0.04156 0.00003 0.00094 -0.00015 0.00077 0.04233 D27 -1.46335 0.00005 0.04147 0.00150 0.04297 -1.42038 D28 0.66518 0.00002 0.03652 0.00210 0.03852 0.70370 D29 2.79002 0.00014 0.04134 0.00173 0.04298 2.83300 D30 1.64469 0.00001 0.04157 0.00176 0.04336 1.68805 D31 -2.50997 -0.00002 0.03662 0.00236 0.03892 -2.47105 D32 -0.38513 0.00009 0.04143 0.00200 0.04337 -0.34176 D33 -0.00413 0.00001 -0.00017 0.00028 0.00010 -0.00403 D34 3.13593 0.00000 -0.00024 0.00031 0.00007 3.13600 D35 -3.13679 0.00002 0.00051 -0.00044 0.00006 -3.13673 D36 0.00326 0.00000 0.00044 -0.00041 0.00003 0.00329 D37 1.12328 -0.00015 -0.01172 -0.00231 -0.01412 1.10917 D38 -3.05732 -0.00014 -0.01295 -0.00206 -0.01505 -3.07237 D39 -1.03527 -0.00009 -0.01004 -0.00324 -0.01330 -1.04857 D40 -2.33507 0.00004 -0.04806 -0.00439 -0.05241 -2.38747 D41 -0.35069 0.00005 -0.04879 -0.00430 -0.05310 -0.40379 D42 -0.19415 0.00001 -0.05232 -0.00381 -0.05616 -0.25031 D43 1.79022 0.00003 -0.05305 -0.00373 -0.05685 1.73337 D44 1.77535 -0.00015 -0.05229 -0.00497 -0.05721 1.71813 D45 -2.52347 -0.00013 -0.05302 -0.00488 -0.05791 -2.58137 D46 -0.52198 0.00002 0.03794 0.00490 0.04288 -0.47911 D47 1.37566 0.00020 0.03775 0.00436 0.04205 1.41771 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.134561 0.001800 NO RMS Displacement 0.024408 0.001200 NO Predicted change in Energy=-9.421125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478599 -1.502301 -0.116518 2 6 0 -4.088463 -1.467138 0.004971 3 6 0 -3.418032 -0.239426 0.083553 4 6 0 -4.145923 0.965547 0.041146 5 6 0 -5.543701 0.920009 -0.100966 6 6 0 -6.204111 -0.306857 -0.176699 7 1 0 -1.431218 -1.138963 -0.136120 8 1 0 -5.997281 -2.457685 -0.170148 9 1 0 -3.523296 -2.398031 0.036610 10 6 0 -1.918485 -0.188085 0.160677 11 6 0 -3.455052 2.270590 0.186608 12 1 0 -6.115882 1.844828 -0.143978 13 1 0 -7.287969 -0.334323 -0.281531 14 1 0 -3.274644 2.484152 1.263676 15 16 0 -1.845583 2.356812 -0.702728 16 8 0 -0.965949 3.018395 0.264651 17 8 0 -1.435673 0.736243 -0.821607 18 1 0 -1.554474 0.107078 1.163562 19 1 0 -4.073123 3.115284 -0.170670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.425040 1.401046 0.000000 4 C 2.809121 2.433633 1.408398 0.000000 5 C 2.423235 2.797751 2.428334 1.405721 0.000000 6 C 1.399670 2.419756 2.799020 2.429528 1.395378 7 H 4.063704 2.681148 2.191997 3.439478 4.599252 8 H 1.088423 2.157646 3.411387 3.897524 3.408716 9 H 2.156152 1.089485 2.161680 3.420723 3.887205 10 C 3.805051 2.523693 1.502407 2.511302 3.799806 11 C 4.292009 3.795367 2.512403 1.483779 2.503841 12 H 3.407369 3.886095 3.416764 2.165212 1.088362 13 H 2.159913 3.406199 3.888278 3.415587 2.156021 14 H 4.759639 4.226030 2.971721 2.135385 3.075290 15 S 5.332467 4.489314 3.135488 2.789360 4.012804 16 O 6.398906 5.471520 4.081532 3.791619 5.049030 17 O 4.674771 3.546183 2.387675 2.853485 4.174803 18 H 4.430290 3.200248 2.181590 2.951678 4.263077 19 H 4.827048 4.585812 3.427513 2.161373 2.643234 6 7 8 9 10 6 C 0.000000 7 H 4.845054 0.000000 8 H 2.160760 4.752801 0.000000 9 H 3.406652 2.447831 2.483327 0.000000 10 C 4.300525 1.108912 4.679435 2.733985 0.000000 11 C 3.785836 3.978079 5.380222 4.671529 2.899448 12 H 2.153743 5.554201 4.304228 4.975537 4.673724 13 H 1.089263 5.913554 2.487358 4.304982 5.389647 14 H 4.294903 4.299373 5.821542 5.040162 3.193215 15 S 5.135037 3.565555 6.379626 5.096064 2.688360 16 O 6.220163 4.202466 7.449215 5.994139 3.346588 17 O 4.923612 1.996574 5.606589 3.862431 1.432609 18 H 4.856621 1.804711 5.300502 3.379623 1.106980 19 H 4.031401 5.007940 5.895793 5.544539 3.957840 11 12 13 14 15 11 C 0.000000 12 H 2.714880 0.000000 13 H 4.657894 2.478187 0.000000 14 H 1.112758 3.234634 5.141813 0.000000 15 S 1.840855 4.337025 6.085983 2.434169 0.000000 16 O 2.600180 5.297739 7.176836 2.571680 1.465357 17 O 2.729215 4.857211 5.973873 3.284114 1.675829 18 H 3.040958 5.053304 5.929258 2.935897 2.937531 19 H 1.105968 2.405750 4.716706 1.758762 2.412530 16 17 18 19 16 O 0.000000 17 O 2.570762 0.000000 18 H 3.103252 2.085872 0.000000 19 H 3.139016 3.611052 4.144041 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 -3.169352 0.456539 0.080104 2 6 0 -2.060491 1.284604 -0.102129 3 6 0 -0.778894 0.731287 -0.221629 4 6 0 -0.604937 -0.664929 -0.159157 5 6 0 -1.725379 -1.489153 0.044112 6 6 0 -2.998696 -0.930370 0.160320 7 1 0 0.235236 2.669416 -0.080032 8 1 0 -4.164586 0.888848 0.165451 9 1 0 -2.192604 2.365016 -0.149394 10 6 0 0.427688 1.615021 -0.364460 11 6 0 0.737780 -1.267745 -0.347104 12 1 0 -1.602069 -2.568896 0.103101 13 1 0 -3.862875 -1.575761 0.312505 14 1 0 0.968094 -1.345180 -1.433009 15 16 0 2.091083 -0.324911 0.470441 16 8 0 3.151732 -0.321004 -0.540637 17 8 0 1.417190 1.205024 0.586937 18 1 0 0.855600 1.588169 -1.385036 19 1 0 0.788192 -2.306717 0.028609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274456 0.6885056 0.5674789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1492100849 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 0.000492 -0.000815 Ang= -0.11 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) = -0.789608541730E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090163 0.000032737 -0.000013713 2 6 0.000128711 0.000077003 -0.000010392 3 6 0.000029705 -0.000077981 -0.000050741 4 6 -0.000097235 -0.000005425 0.000061937 5 6 0.000132004 0.000050271 0.000033002 6 6 -0.000013916 -0.000074301 -0.000008372 7 1 -0.000010537 0.000047858 0.000095963 8 1 0.000010412 -0.000011746 -0.000005503 9 1 -0.000006932 -0.000007496 -0.000006562 10 6 -0.000293528 -0.000235823 0.000110861 11 6 -0.000383979 -0.000066043 -0.000130605 12 1 -0.000001169 0.000001402 0.000007502 13 1 -0.000002077 0.000014177 0.000011748 14 1 -0.000090085 0.000128634 0.000155065 15 16 -0.000114238 0.000947919 0.000165236 16 8 0.000042079 -0.000050461 -0.000168897 17 8 0.000649548 -0.000808684 -0.000332159 18 1 0.000057403 -0.000006282 -0.000010325 19 1 0.000053998 0.000044240 0.000095956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947919 RMS 0.000215261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965851 RMS 0.000122715 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -3.03D-05 DEPred=-9.42D-06 R= 3.22D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 4.8079D+00 5.5890D-01 Trust test= 3.22D+00 RLast= 1.86D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00104 0.00571 0.01781 0.01943 0.01969 Eigenvalues --- 0.02026 0.02097 0.02145 0.02160 0.02203 Eigenvalues --- 0.02298 0.05237 0.05577 0.06940 0.07702 Eigenvalues --- 0.08112 0.09420 0.11489 0.11941 0.12475 Eigenvalues --- 0.15304 0.15996 0.16002 0.16009 0.16082 Eigenvalues --- 0.17647 0.19727 0.22001 0.22457 0.22672 Eigenvalues --- 0.24538 0.25350 0.33661 0.33684 0.33697 Eigenvalues --- 0.33744 0.36796 0.37265 0.37372 0.38332 Eigenvalues --- 0.38790 0.39471 0.40025 0.41613 0.43445 Eigenvalues --- 0.44611 0.45328 0.48477 0.50911 0.55496 Eigenvalues --- 0.70672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.14851342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37868 -0.71438 -0.43177 0.99706 -0.22958 Iteration 1 RMS(Cart)= 0.00296657 RMS(Int)= 0.00003306 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 0.00007 0.00033 -0.00003 0.00029 2.63812 R2 2.64499 -0.00003 -0.00017 0.00002 -0.00016 2.64483 R3 2.05682 0.00001 -0.00006 0.00006 0.00000 2.05682 R4 2.64759 -0.00008 -0.00024 -0.00005 -0.00029 2.64731 R5 2.05883 0.00000 0.00005 -0.00003 0.00002 2.05884 R6 2.66149 0.00016 0.00016 0.00007 0.00023 2.66172 R7 2.83914 0.00001 0.00047 -0.00036 0.00009 2.83922 R8 2.65643 -0.00010 -0.00023 -0.00017 -0.00039 2.65604 R9 2.80394 0.00005 -0.00049 0.00018 -0.00029 2.80365 R10 2.63688 0.00004 0.00026 -0.00005 0.00021 2.63709 R11 2.05671 0.00000 0.00014 -0.00011 0.00003 2.05673 R12 2.05841 0.00000 -0.00004 0.00003 -0.00001 2.05839 R13 2.09554 -0.00007 -0.00025 0.00004 -0.00021 2.09533 R14 2.70724 0.00029 0.00032 -0.00012 0.00018 2.70742 R15 2.09189 0.00001 0.00009 -0.00005 0.00004 2.09193 R16 2.10281 0.00016 0.00181 -0.00077 0.00104 2.10385 R17 3.47871 0.00033 0.00032 -0.00031 0.00004 3.47875 R18 2.08998 -0.00003 -0.00041 0.00013 -0.00028 2.08970 R19 2.76912 -0.00011 -0.00036 -0.00004 -0.00040 2.76872 R20 3.16686 0.00097 0.00296 0.00097 0.00393 3.17078 A1 2.09259 0.00000 -0.00003 0.00004 0.00001 2.09260 A2 2.09553 -0.00001 -0.00011 -0.00008 -0.00018 2.09535 A3 2.09504 0.00002 0.00014 0.00004 0.00018 2.09522 A4 2.09845 0.00002 -0.00001 -0.00002 -0.00002 2.09844 A5 2.09165 -0.00002 -0.00026 0.00005 -0.00021 2.09144 A6 2.09309 0.00000 0.00026 -0.00003 0.00023 2.09331 A7 2.09522 -0.00003 0.00007 -0.00010 -0.00003 2.09519 A8 2.10649 -0.00010 -0.00020 0.00006 -0.00019 2.10629 A9 2.08076 0.00013 0.00013 0.00006 0.00024 2.08101 A10 2.08200 0.00000 -0.00007 0.00017 0.00008 2.08208 A11 2.10471 0.00011 -0.00075 0.00020 -0.00045 2.10426 A12 2.09600 -0.00010 0.00084 -0.00037 0.00040 2.09640 A13 2.09969 0.00003 0.00010 -0.00010 0.00002 2.09971 A14 2.09350 -0.00001 -0.00007 0.00011 0.00003 2.09353 A15 2.08996 -0.00001 -0.00003 -0.00001 -0.00005 2.08991 A16 2.09820 -0.00001 -0.00006 0.00002 -0.00005 2.09815 A17 2.09252 0.00002 0.00014 0.00006 0.00020 2.09272 A18 2.09247 -0.00001 -0.00007 -0.00008 -0.00015 2.09232 A19 1.97744 0.00005 -0.00022 0.00010 -0.00014 1.97730 A20 1.89993 -0.00001 0.00026 0.00059 0.00088 1.90081 A21 1.96473 0.00001 -0.00046 0.00037 -0.00007 1.96466 A22 1.79431 -0.00003 0.00005 -0.00010 -0.00006 1.79424 A23 1.90353 -0.00005 0.00038 -0.00067 -0.00029 1.90323 A24 1.91594 0.00003 0.00003 -0.00033 -0.00031 1.91562 A25 1.91684 -0.00002 0.00016 0.00004 0.00018 1.91702 A26 1.98332 -0.00007 -0.00099 -0.00013 -0.00098 1.98234 A27 1.96046 0.00010 0.00171 -0.00025 0.00140 1.96186 A28 1.89323 0.00008 -0.00040 0.00095 0.00052 1.89375 A29 1.83041 -0.00010 -0.00193 -0.00007 -0.00198 1.82843 A30 1.87210 0.00000 0.00133 -0.00050 0.00078 1.87288 A31 1.79984 0.00017 0.00083 0.00047 0.00127 1.80111 A32 1.77505 0.00005 0.00045 0.00028 0.00091 1.77596 A33 1.91410 -0.00003 -0.00128 -0.00014 -0.00146 1.91263 A34 2.08617 -0.00022 -0.00129 0.00024 -0.00096 2.08520 D1 0.01381 -0.00001 -0.00007 -0.00019 -0.00026 0.01355 D2 -3.12552 0.00000 -0.00011 -0.00014 -0.00025 -3.12577 D3 -3.13392 -0.00001 -0.00025 0.00012 -0.00013 -3.13405 D4 0.00994 0.00000 -0.00029 0.00016 -0.00013 0.00981 D5 -0.01223 0.00000 0.00014 0.00026 0.00040 -0.01183 D6 3.13093 0.00001 0.00014 0.00029 0.00042 3.13135 D7 3.13549 0.00000 0.00033 -0.00005 0.00028 3.13577 D8 -0.00454 0.00001 0.00032 -0.00002 0.00030 -0.00424 D9 0.00082 0.00002 -0.00003 -0.00009 -0.00012 0.00070 D10 -3.09983 0.00000 -0.00011 -0.00057 -0.00068 -3.10051 D11 3.14015 0.00001 0.00000 -0.00013 -0.00013 3.14002 D12 0.03950 -0.00001 -0.00008 -0.00061 -0.00069 0.03881 D13 -0.01689 -0.00001 0.00006 0.00029 0.00035 -0.01654 D14 3.09181 -0.00004 0.00062 0.00053 0.00114 3.09295 D15 3.08437 0.00000 0.00014 0.00076 0.00089 3.08526 D16 -0.09012 -0.00002 0.00070 0.00100 0.00168 -0.08844 D17 0.28452 -0.00007 -0.00255 -0.00009 -0.00264 0.28188 D18 2.26915 -0.00008 -0.00244 0.00020 -0.00225 2.26690 D19 -1.88565 -0.00005 -0.00252 0.00044 -0.00207 -1.88772 D20 -2.81647 -0.00008 -0.00263 -0.00056 -0.00319 -2.81966 D21 -0.83184 -0.00010 -0.00252 -0.00027 -0.00280 -0.83464 D22 1.29655 -0.00006 -0.00260 -0.00003 -0.00262 1.29392 D23 0.01850 0.00000 0.00001 -0.00022 -0.00021 0.01829 D24 -3.13199 -0.00001 0.00006 -0.00026 -0.00020 -3.13220 D25 -3.09036 0.00002 -0.00051 -0.00046 -0.00098 -3.09134 D26 0.04233 0.00001 -0.00046 -0.00051 -0.00097 0.04136 D27 -1.42038 -0.00004 0.00390 -0.00141 0.00248 -1.41790 D28 0.70370 0.00000 0.00282 -0.00024 0.00260 0.70630 D29 2.83300 0.00003 0.00515 -0.00119 0.00397 2.83697 D30 1.68805 -0.00006 0.00444 -0.00116 0.00327 1.69132 D31 -2.47105 -0.00003 0.00336 0.00001 0.00339 -2.46767 D32 -0.34176 0.00000 0.00569 -0.00094 0.00476 -0.33700 D33 -0.00403 0.00000 -0.00011 -0.00005 -0.00017 -0.00419 D34 3.13600 -0.00001 -0.00011 -0.00008 -0.00019 3.13581 D35 -3.13673 0.00001 -0.00017 -0.00001 -0.00018 -3.13691 D36 0.00329 0.00000 -0.00016 -0.00004 -0.00020 0.00310 D37 1.10917 -0.00008 -0.00205 -0.00192 -0.00392 1.10524 D38 -3.07237 -0.00004 -0.00215 -0.00158 -0.00371 -3.07608 D39 -1.04857 -0.00010 -0.00168 -0.00255 -0.00421 -1.05278 D40 -2.38747 0.00004 -0.00398 -0.00135 -0.00535 -2.39283 D41 -0.40379 0.00008 -0.00492 -0.00124 -0.00620 -0.40999 D42 -0.25031 0.00003 -0.00473 -0.00069 -0.00541 -0.25572 D43 1.73337 0.00007 -0.00567 -0.00059 -0.00625 1.72712 D44 1.71813 -0.00005 -0.00649 -0.00056 -0.00707 1.71106 D45 -2.58137 0.00000 -0.00744 -0.00046 -0.00792 -2.58929 D46 -0.47911 0.00001 0.00478 0.00244 0.00720 -0.47191 D47 1.41771 0.00022 0.00547 0.00304 0.00852 1.42624 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.018159 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-1.764701D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478621 -1.502245 -0.118344 2 6 0 -4.088403 -1.467050 0.003968 3 6 0 -3.418231 -0.239466 0.084030 4 6 0 -4.146329 0.965546 0.042156 5 6 0 -5.543848 0.920035 -0.100473 6 6 0 -6.204211 -0.306900 -0.177528 7 1 0 -1.431515 -1.139915 -0.131336 8 1 0 -5.996991 -2.457725 -0.173242 9 1 0 -3.523349 -2.398041 0.035050 10 6 0 -1.918722 -0.188342 0.162910 11 6 0 -3.455036 2.270171 0.187788 12 1 0 -6.116119 1.844843 -0.142884 13 1 0 -7.288045 -0.334173 -0.282592 14 1 0 -3.271725 2.482409 1.265196 15 16 0 -1.848098 2.355912 -0.706209 16 8 0 -0.965716 3.022278 0.255042 17 8 0 -1.433276 0.734078 -0.820008 18 1 0 -1.555939 0.108234 1.165845 19 1 0 -4.073285 3.116478 -0.164877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396032 0.000000 3 C 2.425030 1.400894 0.000000 4 C 2.809048 2.433585 1.408522 0.000000 5 C 2.423223 2.797749 2.428318 1.405515 0.000000 6 C 1.399583 2.419822 2.799044 2.429456 1.395487 7 H 4.063313 2.680368 2.191855 3.439953 4.599524 8 H 1.088423 2.157672 3.411285 3.897452 3.408797 9 H 2.156170 1.089494 2.161688 3.420800 3.887211 10 C 3.805040 2.523464 1.502453 2.511628 3.799922 11 C 4.291822 3.794966 2.512051 1.483625 2.503817 12 H 3.407345 3.886108 3.416787 2.165058 1.088377 13 H 2.159950 3.406352 3.888295 3.415421 2.156021 14 H 4.760466 4.225623 2.970727 2.135798 3.077110 15 S 5.330258 4.487577 3.134610 2.788375 4.010888 16 O 6.401331 5.474329 4.084489 3.793649 5.050258 17 O 4.675285 3.545927 2.388539 2.856145 4.177213 18 H 4.430600 3.200758 2.181594 2.950896 4.262159 19 H 4.828016 4.586662 3.428325 2.162108 2.644063 6 7 8 9 10 6 C 0.000000 7 H 4.845067 0.000000 8 H 2.160789 4.752047 0.000000 9 H 3.406624 2.446698 2.483113 0.000000 10 C 4.300625 1.108802 4.679250 2.733852 0.000000 11 C 3.785857 3.978085 5.380045 4.671210 2.899167 12 H 2.153824 5.554676 4.304324 4.975558 4.673916 13 H 1.089255 5.913631 2.487620 4.305042 5.389746 14 H 4.296647 4.296267 5.822466 5.039382 3.190386 15 S 5.132815 3.567187 6.377183 5.094703 2.689532 16 O 6.221927 4.205961 7.451684 5.997478 3.350342 17 O 4.925265 1.996527 5.606551 3.861308 1.432706 18 H 4.856277 1.804449 5.300966 3.380948 1.106999 19 H 4.032434 5.009686 5.896818 5.545478 3.958715 11 12 13 14 15 11 C 0.000000 12 H 2.715071 0.000000 13 H 4.657877 2.478112 0.000000 14 H 1.113309 3.237245 5.143890 0.000000 15 S 1.840878 4.335266 6.083504 2.434986 0.000000 16 O 2.601327 5.298240 7.178207 2.574791 1.465144 17 O 2.731803 4.860176 5.975641 3.283997 1.677907 18 H 3.039267 5.052111 5.928805 2.930956 2.939728 19 H 1.105821 2.406390 4.717577 1.757740 2.413081 16 17 18 19 16 O 0.000000 17 O 2.571032 0.000000 18 H 3.109595 2.085748 0.000000 19 H 3.137226 3.615892 4.142148 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 -3.169088 0.456029 0.082927 2 6 0 -2.060439 1.284368 -0.100531 3 6 0 -0.779161 0.731237 -0.222494 4 6 0 -0.605075 -0.665139 -0.161150 5 6 0 -1.725000 -1.489487 0.043031 6 6 0 -2.998296 -0.930868 0.161553 7 1 0 0.233894 2.670071 -0.085131 8 1 0 -4.164108 0.888422 0.170303 9 1 0 -2.192901 2.364790 -0.146768 10 6 0 0.426938 1.615351 -0.367517 11 6 0 0.737700 -1.267061 -0.350333 12 1 0 -1.601562 -2.569288 0.100965 13 1 0 -3.862116 -1.576598 0.314276 14 1 0 0.968797 -1.341244 -1.436862 15 16 0 2.089248 -0.325371 0.471474 16 8 0 3.154628 -0.322863 -0.534313 17 8 0 1.418025 1.208333 0.583655 18 1 0 0.854124 1.587067 -1.388379 19 1 0 0.789200 -2.307625 0.020362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261470 0.6885433 0.5673752 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1195099703 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000046 -0.000028 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) = -0.789660787964E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037539 0.000031924 0.000002233 2 6 0.000011706 0.000022830 -0.000019351 3 6 0.000083297 -0.000015451 -0.000037005 4 6 -0.000000675 -0.000037330 -0.000009499 5 6 0.000026664 0.000046395 0.000029297 6 6 0.000002022 -0.000055807 -0.000004874 7 1 0.000021313 0.000004165 0.000066562 8 1 0.000001913 -0.000005536 -0.000006105 9 1 0.000000412 -0.000000485 -0.000008208 10 6 -0.000213768 -0.000034771 0.000029019 11 6 -0.000123649 -0.000021180 0.000267209 12 1 -0.000004918 -0.000004038 0.000004941 13 1 -0.000003048 0.000002884 0.000004734 14 1 -0.000076060 0.000026407 -0.000074237 15 16 0.000019532 0.000351775 -0.000010591 16 8 0.000008933 -0.000015018 -0.000065432 17 8 0.000231798 -0.000304781 -0.000119767 18 1 0.000035833 -0.000004052 -0.000013391 19 1 0.000016234 0.000012068 -0.000035534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351775 RMS 0.000090353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342128 RMS 0.000047981 Search for a local minimum. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 DE= -5.22D-06 DEPred=-1.76D-08 R= 2.96D+02 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 4.8079D+00 7.1965D-02 Trust test= 2.96D+02 RLast= 2.40D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00107 0.00592 0.01618 0.01887 0.01969 Eigenvalues --- 0.02019 0.02099 0.02145 0.02161 0.02198 Eigenvalues --- 0.02299 0.04789 0.05216 0.07006 0.07166 Eigenvalues --- 0.08066 0.09422 0.11597 0.11924 0.12322 Eigenvalues --- 0.13223 0.15970 0.16002 0.16005 0.16035 Eigenvalues --- 0.18066 0.21203 0.22001 0.22517 0.22768 Eigenvalues --- 0.24563 0.26745 0.33660 0.33682 0.33692 Eigenvalues --- 0.33742 0.34675 0.37119 0.37408 0.37560 Eigenvalues --- 0.38543 0.38845 0.39500 0.40174 0.42112 Eigenvalues --- 0.44034 0.44886 0.48470 0.48743 0.52318 Eigenvalues --- 0.55796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.74963878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71067 -0.58109 -0.73934 1.49262 -0.88285 Iteration 1 RMS(Cart)= 0.00283984 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 0.00002 0.00017 0.00004 0.00021 2.63833 R2 2.64483 -0.00004 -0.00019 0.00001 -0.00018 2.64465 R3 2.05682 0.00000 0.00001 0.00001 0.00002 2.05684 R4 2.64731 -0.00001 -0.00015 -0.00001 -0.00016 2.64714 R5 2.05884 0.00000 -0.00003 0.00003 -0.00001 2.05884 R6 2.66172 0.00003 0.00009 -0.00002 0.00007 2.66179 R7 2.83922 -0.00005 -0.00020 -0.00008 -0.00028 2.83894 R8 2.65604 -0.00001 -0.00025 0.00006 -0.00019 2.65585 R9 2.80365 0.00002 -0.00011 -0.00001 -0.00012 2.80352 R10 2.63709 0.00003 0.00016 0.00005 0.00021 2.63730 R11 2.05673 0.00000 -0.00004 0.00002 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00001 0.00000 2.05840 R13 2.09533 -0.00001 -0.00027 0.00014 -0.00013 2.09520 R14 2.70742 0.00010 0.00044 -0.00011 0.00033 2.70775 R15 2.09193 0.00000 -0.00009 0.00006 -0.00003 2.09190 R16 2.10385 -0.00008 0.00009 -0.00025 -0.00016 2.10369 R17 3.47875 0.00019 0.00087 -0.00005 0.00083 3.47958 R18 2.08970 0.00001 -0.00030 0.00017 -0.00013 2.08957 R19 2.76872 -0.00004 -0.00033 -0.00001 -0.00035 2.76838 R20 3.17078 0.00034 0.00167 0.00049 0.00215 3.17294 A1 2.09260 0.00000 0.00003 0.00002 0.00005 2.09265 A2 2.09535 -0.00001 -0.00009 -0.00005 -0.00014 2.09521 A3 2.09522 0.00000 0.00007 0.00002 0.00009 2.09531 A4 2.09844 0.00002 -0.00004 0.00002 -0.00003 2.09841 A5 2.09144 -0.00001 -0.00010 0.00001 -0.00009 2.09135 A6 2.09331 -0.00001 0.00014 -0.00003 0.00011 2.09342 A7 2.09519 -0.00003 -0.00001 -0.00004 -0.00006 2.09513 A8 2.10629 -0.00001 0.00009 0.00032 0.00041 2.10670 A9 2.08101 0.00004 -0.00006 -0.00028 -0.00034 2.08067 A10 2.08208 0.00001 0.00008 0.00008 0.00015 2.08223 A11 2.10426 0.00004 -0.00021 -0.00019 -0.00040 2.10386 A12 2.09640 -0.00005 0.00014 0.00011 0.00026 2.09665 A13 2.09971 0.00000 -0.00004 -0.00006 -0.00009 2.09961 A14 2.09353 0.00000 0.00007 0.00008 0.00016 2.09369 A15 2.08991 -0.00001 -0.00004 -0.00002 -0.00006 2.08985 A16 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A17 2.09272 0.00001 0.00007 0.00004 0.00011 2.09282 A18 2.09232 0.00000 -0.00007 -0.00003 -0.00010 2.09222 A19 1.97730 0.00002 0.00008 0.00032 0.00041 1.97771 A20 1.90081 0.00001 0.00049 -0.00042 0.00006 1.90088 A21 1.96466 0.00002 0.00040 -0.00008 0.00032 1.96498 A22 1.79424 -0.00002 0.00006 0.00015 0.00021 1.79445 A23 1.90323 -0.00004 -0.00062 -0.00014 -0.00076 1.90247 A24 1.91562 0.00001 -0.00046 0.00018 -0.00027 1.91535 A25 1.91702 0.00001 0.00018 0.00041 0.00059 1.91761 A26 1.98234 -0.00004 -0.00098 -0.00015 -0.00111 1.98123 A27 1.96186 0.00002 0.00099 -0.00036 0.00063 1.96249 A28 1.89375 0.00006 0.00093 0.00019 0.00111 1.89486 A29 1.82843 -0.00002 -0.00118 0.00030 -0.00089 1.82754 A30 1.87288 -0.00002 0.00006 -0.00035 -0.00030 1.87259 A31 1.80111 0.00005 0.00059 0.00008 0.00067 1.80178 A32 1.77596 -0.00001 0.00041 -0.00012 0.00030 1.77626 A33 1.91263 0.00000 -0.00070 -0.00001 -0.00071 1.91193 A34 2.08520 -0.00007 -0.00039 -0.00059 -0.00096 2.08424 D1 0.01355 0.00000 -0.00018 -0.00001 -0.00019 0.01336 D2 -3.12577 0.00000 -0.00017 0.00004 -0.00013 -3.12590 D3 -3.13405 -0.00001 -0.00005 -0.00010 -0.00015 -3.13420 D4 0.00981 0.00000 -0.00005 -0.00005 -0.00009 0.00972 D5 -0.01183 0.00000 0.00027 0.00025 0.00052 -0.01131 D6 3.13135 0.00000 0.00028 0.00015 0.00043 3.13178 D7 3.13577 0.00000 0.00014 0.00034 0.00048 3.13625 D8 -0.00424 0.00001 0.00016 0.00024 0.00039 -0.00384 D9 0.00070 0.00001 -0.00015 -0.00041 -0.00056 0.00015 D10 -3.10051 0.00000 -0.00055 -0.00050 -0.00105 -3.10156 D11 3.14002 0.00000 -0.00015 -0.00046 -0.00062 3.13941 D12 0.03881 -0.00001 -0.00056 -0.00055 -0.00111 0.03770 D13 -0.01654 0.00000 0.00038 0.00058 0.00096 -0.01558 D14 3.09295 -0.00002 0.00088 0.00060 0.00148 3.09443 D15 3.08526 0.00001 0.00078 0.00068 0.00146 3.08672 D16 -0.08844 -0.00001 0.00128 0.00070 0.00198 -0.08646 D17 0.28188 -0.00005 -0.00222 -0.00172 -0.00395 0.27793 D18 2.26690 -0.00005 -0.00179 -0.00162 -0.00342 2.26347 D19 -1.88772 -0.00002 -0.00177 -0.00173 -0.00351 -1.89123 D20 -2.81966 -0.00005 -0.00262 -0.00182 -0.00444 -2.82410 D21 -0.83464 -0.00006 -0.00219 -0.00171 -0.00392 -0.83856 D22 1.29392 -0.00003 -0.00217 -0.00183 -0.00400 1.28992 D23 0.01829 0.00000 -0.00029 -0.00034 -0.00063 0.01766 D24 -3.13220 -0.00001 -0.00012 -0.00038 -0.00050 -3.13270 D25 -3.09134 0.00001 -0.00079 -0.00036 -0.00114 -3.09248 D26 0.04136 0.00001 -0.00062 -0.00039 -0.00101 0.04035 D27 -1.41790 -0.00003 0.00135 0.00002 0.00137 -1.41653 D28 0.70630 0.00002 0.00201 0.00046 0.00247 0.70877 D29 2.83697 -0.00002 0.00210 -0.00039 0.00171 2.83868 D30 1.69132 -0.00004 0.00186 0.00004 0.00189 1.69321 D31 -2.46767 0.00001 0.00252 0.00048 0.00299 -2.46468 D32 -0.33700 -0.00003 0.00261 -0.00037 0.00224 -0.33476 D33 -0.00419 0.00000 -0.00003 -0.00007 -0.00010 -0.00430 D34 3.13581 0.00000 -0.00005 0.00003 -0.00002 3.13580 D35 -3.13691 0.00001 -0.00020 -0.00004 -0.00024 -3.13714 D36 0.00310 0.00000 -0.00021 0.00006 -0.00015 0.00295 D37 1.10524 -0.00001 -0.00231 0.00125 -0.00105 1.10419 D38 -3.07608 0.00001 -0.00195 0.00151 -0.00044 -3.07652 D39 -1.05278 -0.00005 -0.00282 0.00151 -0.00132 -1.05410 D40 -2.39283 -0.00001 -0.00412 -0.00062 -0.00474 -2.39757 D41 -0.40999 0.00001 -0.00454 -0.00064 -0.00518 -0.41517 D42 -0.25572 0.00001 -0.00386 -0.00006 -0.00392 -0.25964 D43 1.72712 0.00003 -0.00428 -0.00008 -0.00436 1.72276 D44 1.71106 0.00000 -0.00476 0.00020 -0.00457 1.70649 D45 -2.58929 0.00002 -0.00518 0.00018 -0.00500 -2.59430 D46 -0.47191 0.00003 0.00504 -0.00014 0.00490 -0.46701 D47 1.42624 0.00009 0.00564 -0.00010 0.00554 1.43178 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.016357 0.001800 NO RMS Displacement 0.002841 0.001200 NO Predicted change in Energy=-1.084040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478716 -1.502205 -0.120437 2 6 0 -4.088435 -1.467160 0.002462 3 6 0 -3.418387 -0.239739 0.084507 4 6 0 -4.146547 0.965304 0.043372 5 6 0 -5.543966 0.920052 -0.099336 6 6 0 -6.204329 -0.306907 -0.177982 7 1 0 -1.430972 -1.140239 -0.125147 8 1 0 -5.996911 -2.457693 -0.177014 9 1 0 -3.523457 -2.398230 0.032380 10 6 0 -1.919151 -0.188105 0.165393 11 6 0 -3.454738 2.269555 0.189265 12 1 0 -6.116315 1.844851 -0.140708 13 1 0 -7.288165 -0.333985 -0.283090 14 1 0 -3.269362 2.481157 1.266358 15 16 0 -1.849988 2.354598 -0.709617 16 8 0 -0.965197 3.024908 0.246386 17 8 0 -1.432345 0.732023 -0.819253 18 1 0 -1.557535 0.111134 1.167940 19 1 0 -4.072943 3.116808 -0.160989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.425032 1.400806 0.000000 4 C 2.808935 2.433502 1.408559 0.000000 5 C 2.423228 2.797805 2.428373 1.405416 0.000000 6 C 1.399487 2.419866 2.799086 2.429400 1.395597 7 H 4.063899 2.680536 2.191956 3.440357 4.600237 8 H 1.088432 2.157695 3.411231 3.897349 3.408864 9 H 2.156212 1.089489 2.161675 3.420778 3.887261 10 C 3.805136 2.523553 1.502304 2.511281 3.799655 11 C 4.291687 3.794668 2.511743 1.483561 2.503861 12 H 3.407306 3.886157 3.416878 2.165058 1.088370 13 H 2.159931 3.406449 3.888340 3.415333 2.156063 14 H 4.761473 4.225816 2.970229 2.136108 3.078310 15 S 5.328201 4.485927 3.133862 2.787707 4.009468 16 O 6.403215 5.476567 4.086841 3.795282 5.051244 17 O 4.674744 3.544917 2.388611 2.857522 4.178403 18 H 4.431528 3.202313 2.181676 2.949109 4.260513 19 H 4.828367 4.586908 3.428574 2.162441 2.644512 6 7 8 9 10 6 C 0.000000 7 H 4.845840 0.000000 8 H 2.160765 4.752491 0.000000 9 H 3.406605 2.446599 2.483014 0.000000 10 C 4.300554 1.108733 4.679358 2.734253 0.000000 11 C 3.785931 3.977584 5.379933 4.670926 2.898050 12 H 2.153879 5.555488 4.304354 4.975602 4.673628 13 H 1.089258 5.914533 2.487715 4.305074 5.389687 14 H 4.298075 4.293072 5.823666 5.039413 3.187500 15 S 5.130938 3.568062 6.374855 5.093175 2.689938 16 O 6.223309 4.207544 7.453611 6.000076 3.352617 17 O 4.925691 1.996785 5.605534 3.859599 1.432879 18 H 4.855817 1.803892 5.302436 3.383970 1.106983 19 H 4.032979 5.010363 5.897200 5.545716 3.958257 11 12 13 14 15 11 C 0.000000 12 H 2.715373 0.000000 13 H 4.657972 2.478070 0.000000 14 H 1.113225 3.238806 5.145542 0.000000 15 S 1.841315 4.334172 6.081461 2.436209 0.000000 16 O 2.602237 5.298717 7.179306 2.577825 1.464961 17 O 2.733346 4.861932 5.976158 3.283880 1.679046 18 H 3.035781 5.049833 5.928216 2.925243 2.940048 19 H 1.105754 2.407002 4.718107 1.757019 2.413189 16 17 18 19 16 O 0.000000 17 O 2.571212 0.000000 18 H 3.112910 2.085692 0.000000 19 H 3.135679 3.618462 4.138527 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 -3.168729 0.455736 0.085831 2 6 0 -2.060302 1.284308 -0.098755 3 6 0 -0.779342 0.731281 -0.223492 4 6 0 -0.605197 -0.665168 -0.163150 5 6 0 -1.724715 -1.489747 0.041649 6 6 0 -2.997924 -0.931168 0.162558 7 1 0 0.233959 2.670524 -0.092221 8 1 0 -4.163522 0.888205 0.175499 9 1 0 -2.192915 2.364765 -0.143620 10 6 0 0.426638 1.614878 -0.371101 11 6 0 0.737666 -1.266379 -0.353455 12 1 0 -1.601290 -2.569608 0.098349 13 1 0 -3.861498 -1.577122 0.315744 14 1 0 0.969387 -1.338638 -1.439896 15 16 0 2.087685 -0.325417 0.472669 16 8 0 3.157031 -0.324241 -0.528635 17 8 0 1.418020 1.210480 0.581142 18 1 0 0.853984 1.583932 -1.391802 19 1 0 0.789961 -2.307746 0.014666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255857 0.6885968 0.5673658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1066184371 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000053 -0.000015 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) = -0.789675298813E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024174 -0.000002955 0.000007051 2 6 -0.000041229 -0.000004019 -0.000021939 3 6 0.000034010 -0.000014432 0.000003962 4 6 -0.000019098 0.000011976 -0.000014519 5 6 -0.000019928 -0.000006227 0.000008183 6 6 0.000006550 0.000016118 -0.000004938 7 1 0.000012872 -0.000016919 0.000015475 8 1 -0.000000626 -0.000001437 -0.000002470 9 1 0.000005113 0.000000042 -0.000001906 10 6 -0.000027381 0.000046993 -0.000063886 11 6 0.000037101 -0.000001427 0.000211565 12 1 0.000000213 -0.000001672 0.000004529 13 1 -0.000001320 -0.000000375 0.000003349 14 1 -0.000004607 -0.000016446 -0.000088714 15 16 -0.000015106 0.000011377 -0.000025383 16 8 0.000017947 0.000022196 0.000009312 17 8 0.000011278 -0.000055160 0.000026946 18 1 0.000003222 0.000007366 0.000010412 19 1 -0.000023185 0.000004999 -0.000077031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211565 RMS 0.000037544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089727 RMS 0.000015129 Search for a local minimum. Step number 24 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.45D-06 DEPred=-1.08D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 4.8079D+00 5.5012D-02 Trust test= 1.34D+00 RLast= 1.83D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00099 0.00591 0.01211 0.01882 0.01971 Eigenvalues --- 0.02016 0.02102 0.02146 0.02162 0.02197 Eigenvalues --- 0.02300 0.04425 0.05255 0.06947 0.07520 Eigenvalues --- 0.08132 0.09379 0.11582 0.11878 0.12421 Eigenvalues --- 0.13657 0.15975 0.15995 0.16002 0.16040 Eigenvalues --- 0.18255 0.21191 0.22001 0.22570 0.22826 Eigenvalues --- 0.24379 0.27782 0.33658 0.33660 0.33682 Eigenvalues --- 0.33744 0.34151 0.36559 0.37154 0.37813 Eigenvalues --- 0.38129 0.39012 0.39504 0.40181 0.42011 Eigenvalues --- 0.43994 0.44567 0.48469 0.49236 0.51887 Eigenvalues --- 0.55719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.79586950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41459 -0.37453 -0.17405 0.35265 -0.21866 Iteration 1 RMS(Cart)= 0.00092806 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00002 0.00000 -0.00003 -0.00002 2.63830 R2 2.64465 0.00001 -0.00001 0.00000 -0.00001 2.64464 R3 2.05684 0.00000 0.00002 -0.00001 0.00001 2.05685 R4 2.64714 0.00001 -0.00002 0.00003 0.00001 2.64715 R5 2.05884 0.00000 -0.00001 0.00002 0.00001 2.05885 R6 2.66179 0.00001 0.00003 0.00001 0.00004 2.66183 R7 2.83894 -0.00001 -0.00021 0.00009 -0.00011 2.83883 R8 2.65585 0.00001 -0.00002 0.00002 0.00000 2.65585 R9 2.80352 0.00001 0.00007 -0.00004 0.00002 2.80354 R10 2.63730 -0.00001 0.00001 -0.00001 0.00000 2.63730 R11 2.05672 0.00000 -0.00004 0.00002 -0.00001 2.05671 R12 2.05840 0.00000 0.00001 -0.00001 0.00001 2.05841 R13 2.09520 0.00002 0.00002 0.00003 0.00005 2.09525 R14 2.70775 -0.00004 0.00002 -0.00007 -0.00005 2.70770 R15 2.09190 0.00001 -0.00003 0.00007 0.00004 2.09194 R16 2.10369 -0.00009 -0.00048 0.00004 -0.00044 2.10325 R17 3.47958 0.00002 0.00016 0.00011 0.00026 3.47984 R18 2.08957 0.00004 0.00007 0.00009 0.00015 2.08973 R19 2.76838 0.00003 -0.00003 0.00001 -0.00001 2.76836 R20 3.17294 0.00003 0.00024 0.00000 0.00024 3.17318 A1 2.09265 0.00000 0.00003 -0.00002 0.00002 2.09267 A2 2.09521 0.00000 -0.00004 0.00002 -0.00003 2.09518 A3 2.09531 0.00000 0.00001 0.00000 0.00001 2.09532 A4 2.09841 0.00000 -0.00001 0.00003 0.00002 2.09843 A5 2.09135 0.00000 0.00003 -0.00001 0.00002 2.09137 A6 2.09342 -0.00001 -0.00002 -0.00002 -0.00004 2.09338 A7 2.09513 -0.00001 -0.00005 0.00000 -0.00006 2.09508 A8 2.10670 0.00002 0.00020 -0.00003 0.00019 2.10689 A9 2.08067 -0.00001 -0.00014 0.00003 -0.00013 2.08054 A10 2.08223 0.00000 0.00009 -0.00004 0.00006 2.08229 A11 2.10386 0.00000 0.00000 -0.00004 -0.00007 2.10379 A12 2.09665 0.00000 -0.00009 0.00009 0.00002 2.09667 A13 2.09961 0.00000 -0.00007 0.00004 -0.00004 2.09958 A14 2.09369 0.00000 0.00009 -0.00005 0.00004 2.09373 A15 2.08985 0.00000 -0.00001 0.00001 0.00000 2.08985 A16 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A17 2.09282 0.00000 0.00002 -0.00001 0.00001 2.09283 A18 2.09222 0.00000 -0.00003 0.00002 -0.00002 2.09220 A19 1.97771 0.00000 0.00021 -0.00004 0.00018 1.97789 A20 1.90088 0.00001 0.00001 0.00010 0.00009 1.90097 A21 1.96498 -0.00001 0.00021 -0.00021 0.00000 1.96497 A22 1.79445 0.00000 0.00005 0.00006 0.00012 1.79457 A23 1.90247 -0.00001 -0.00039 0.00010 -0.00029 1.90219 A24 1.91535 0.00000 -0.00012 0.00003 -0.00009 1.91527 A25 1.91761 0.00002 0.00020 0.00025 0.00045 1.91807 A26 1.98123 0.00000 -0.00022 0.00004 -0.00023 1.98099 A27 1.96249 -0.00003 -0.00018 -0.00013 -0.00029 1.96220 A28 1.89486 -0.00001 0.00054 -0.00025 0.00031 1.89517 A29 1.82754 0.00003 0.00010 0.00023 0.00033 1.82787 A30 1.87259 -0.00001 -0.00040 -0.00014 -0.00052 1.87207 A31 1.80178 0.00000 0.00014 -0.00006 0.00009 1.80187 A32 1.77626 -0.00001 0.00009 0.00008 0.00010 1.77636 A33 1.91193 0.00001 0.00004 0.00009 0.00015 1.91208 A34 2.08424 0.00000 -0.00003 -0.00002 -0.00008 2.08416 D1 0.01336 0.00000 -0.00005 0.00005 0.00000 0.01336 D2 -3.12590 0.00000 -0.00003 -0.00007 -0.00010 -3.12600 D3 -3.13420 0.00000 0.00000 0.00002 0.00002 -3.13418 D4 0.00972 0.00000 0.00003 -0.00010 -0.00007 0.00965 D5 -0.01131 0.00000 0.00019 0.00006 0.00025 -0.01106 D6 3.13178 0.00000 0.00015 0.00012 0.00027 3.13205 D7 3.13625 0.00000 0.00013 0.00009 0.00022 3.13647 D8 -0.00384 0.00000 0.00009 0.00015 0.00024 -0.00360 D9 0.00015 0.00000 -0.00023 -0.00023 -0.00045 -0.00031 D10 -3.10156 0.00000 -0.00040 -0.00020 -0.00060 -3.10216 D11 3.13941 0.00000 -0.00025 -0.00010 -0.00036 3.13905 D12 0.03770 0.00000 -0.00043 -0.00007 -0.00050 0.03720 D13 -0.01558 0.00000 0.00037 0.00029 0.00066 -0.01492 D14 3.09443 0.00000 0.00047 0.00043 0.00090 3.09533 D15 3.08672 0.00000 0.00055 0.00026 0.00081 3.08753 D16 -0.08646 0.00000 0.00064 0.00040 0.00105 -0.08541 D17 0.27793 -0.00002 -0.00097 -0.00038 -0.00135 0.27659 D18 2.26347 -0.00001 -0.00079 -0.00027 -0.00105 2.26242 D19 -1.89123 -0.00001 -0.00079 -0.00031 -0.00110 -1.89233 D20 -2.82410 -0.00002 -0.00115 -0.00035 -0.00149 -2.82559 D21 -0.83856 -0.00001 -0.00096 -0.00024 -0.00119 -0.83975 D22 1.28992 -0.00001 -0.00096 -0.00028 -0.00125 1.28868 D23 0.01766 0.00000 -0.00024 -0.00018 -0.00042 0.01724 D24 -3.13270 0.00000 -0.00024 -0.00016 -0.00040 -3.13310 D25 -3.09248 0.00000 -0.00034 -0.00032 -0.00066 -3.09313 D26 0.04035 0.00000 -0.00034 -0.00030 -0.00063 0.03972 D27 -1.41653 0.00000 -0.00025 -0.00013 -0.00038 -1.41691 D28 0.70877 0.00000 0.00044 -0.00025 0.00019 0.70895 D29 2.83868 -0.00003 -0.00039 -0.00050 -0.00090 2.83778 D30 1.69321 0.00000 -0.00015 0.00001 -0.00014 1.69307 D31 -2.46468 0.00000 0.00054 -0.00011 0.00043 -2.46425 D32 -0.33476 -0.00003 -0.00029 -0.00036 -0.00066 -0.33542 D33 -0.00430 0.00000 -0.00004 0.00001 -0.00003 -0.00433 D34 3.13580 0.00000 0.00000 -0.00006 -0.00005 3.13575 D35 -3.13714 0.00000 -0.00004 -0.00001 -0.00005 -3.13720 D36 0.00295 0.00000 0.00000 -0.00007 -0.00007 0.00288 D37 1.10419 0.00000 -0.00019 -0.00026 -0.00046 1.10372 D38 -3.07652 0.00001 0.00009 -0.00023 -0.00015 -3.07668 D39 -1.05410 0.00000 -0.00038 -0.00008 -0.00046 -1.05456 D40 -2.39757 -0.00003 -0.00130 -0.00027 -0.00156 -2.39913 D41 -0.41517 -0.00002 -0.00118 -0.00016 -0.00133 -0.41650 D42 -0.25964 0.00000 -0.00080 -0.00011 -0.00091 -0.26055 D43 1.72276 0.00001 -0.00068 0.00000 -0.00068 1.72207 D44 1.70649 0.00002 -0.00063 -0.00002 -0.00064 1.70585 D45 -2.59430 0.00003 -0.00050 0.00008 -0.00041 -2.59471 D46 -0.46701 0.00002 0.00116 0.00037 0.00153 -0.46547 D47 1.43178 0.00002 0.00137 0.00037 0.00174 1.43351 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004309 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-1.054473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478754 -1.502194 -0.121234 2 6 0 -4.088480 -1.467244 0.001638 3 6 0 -3.418402 -0.239896 0.084598 4 6 0 -4.146568 0.965180 0.043859 5 6 0 -5.544018 0.920053 -0.098569 6 6 0 -6.204385 -0.306867 -0.177834 7 1 0 -1.430692 -1.140408 -0.123174 8 1 0 -5.996933 -2.457657 -0.178498 9 1 0 -3.523488 -2.398332 0.030914 10 6 0 -1.919270 -0.188107 0.166242 11 6 0 -3.454581 2.269367 0.189583 12 1 0 -6.116384 1.844863 -0.139258 13 1 0 -7.288254 -0.333876 -0.282671 14 1 0 -3.268911 2.481432 1.266293 15 16 0 -1.850283 2.354062 -0.710415 16 8 0 -0.965169 3.026038 0.244106 17 8 0 -1.431899 0.731451 -0.818621 18 1 0 -1.558203 0.111792 1.168815 19 1 0 -4.072784 3.116473 -0.161286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396130 0.000000 3 C 2.425039 1.400811 0.000000 4 C 2.808898 2.433484 1.408578 0.000000 5 C 2.423231 2.797824 2.428430 1.405414 0.000000 6 C 1.399482 2.419864 2.799117 2.429375 1.395600 7 H 4.064197 2.680716 2.192050 3.440550 4.600604 8 H 1.088439 2.157675 3.411232 3.897321 3.408877 9 H 2.156218 1.089494 2.161660 3.420762 3.887285 10 C 3.805179 2.523639 1.502246 2.511156 3.799597 11 C 4.291684 3.794656 2.511718 1.483571 2.503882 12 H 3.407299 3.886168 3.416934 2.165075 1.088362 13 H 2.159935 3.406451 3.888376 3.415313 2.156059 14 H 4.762133 4.226475 2.970585 2.136269 3.078452 15 S 5.327630 4.485413 3.133634 2.787624 4.009291 16 O 6.403968 5.477541 4.087801 3.795857 5.051580 17 O 4.674671 3.544645 2.388621 2.857958 4.178943 18 H 4.431692 3.202805 2.181639 2.948462 4.259843 19 H 4.828088 4.586639 3.428394 2.162311 2.644376 6 7 8 9 10 6 C 0.000000 7 H 4.846228 0.000000 8 H 2.160772 4.752764 0.000000 9 H 3.406613 2.446612 2.483003 0.000000 10 C 4.300546 1.108760 4.679427 2.734396 0.000000 11 C 3.785947 3.977501 5.379943 4.670903 2.897741 12 H 2.153874 5.555881 4.304356 4.975618 4.673549 13 H 1.089262 5.914978 2.487731 4.305087 5.389689 14 H 4.298502 4.292714 5.824442 5.040146 3.187174 15 S 5.130535 3.568225 6.374189 5.092586 2.689965 16 O 6.223799 4.208430 7.454405 6.001187 3.353670 17 O 4.925985 1.996874 5.605328 3.859015 1.432855 18 H 4.855486 1.803746 5.302796 3.384950 1.107005 19 H 4.032772 5.010304 5.896912 5.545425 3.957922 11 12 13 14 15 11 C 0.000000 12 H 2.715425 0.000000 13 H 4.657998 2.478054 0.000000 14 H 1.112991 3.238656 5.145908 0.000000 15 S 1.841452 4.334180 6.081077 2.436412 0.000000 16 O 2.602441 5.298788 7.179688 2.578505 1.464954 17 O 2.733661 4.862676 5.976542 3.283886 1.679172 18 H 3.034843 5.048920 5.927808 2.924246 2.940169 19 H 1.105836 2.407026 4.717932 1.757121 2.412949 16 17 18 19 16 O 0.000000 17 O 2.571450 0.000000 18 H 3.114420 2.085625 0.000000 19 H 3.135250 3.618659 4.137680 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 -3.168657 0.455633 0.086799 2 6 0 -2.060329 1.284278 -0.097963 3 6 0 -0.779437 0.731318 -0.223742 4 6 0 -0.605266 -0.665161 -0.163717 5 6 0 -1.724705 -1.489864 0.041007 6 6 0 -2.997860 -0.931315 0.162660 7 1 0 0.234000 2.670741 -0.094635 8 1 0 -4.163389 0.888098 0.177251 9 1 0 -2.192937 2.364765 -0.142248 10 6 0 0.426494 1.614719 -0.372326 11 6 0 0.737687 -1.266205 -0.353993 12 1 0 -1.601292 -2.569751 0.097088 13 1 0 -3.861399 -1.577349 0.315735 14 1 0 0.969800 -1.338714 -1.440094 15 16 0 2.087278 -0.325149 0.473028 16 8 0 3.157837 -0.325114 -0.526968 17 8 0 1.418106 1.211205 0.580016 18 1 0 0.853682 1.582847 -1.393088 19 1 0 0.789981 -2.307416 0.014813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254820 0.6885898 0.5673365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1018136752 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000014 -0.000005 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) = -0.789677598454E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016012 -0.000009716 0.000002105 2 6 -0.000013578 -0.000002135 -0.000005219 3 6 -0.000012222 0.000001712 -0.000000201 4 6 -0.000006031 0.000006059 0.000003786 5 6 -0.000010291 -0.000016805 0.000001196 6 6 0.000000210 0.000019855 -0.000000352 7 1 -0.000002972 -0.000004478 0.000001135 8 1 -0.000001450 0.000001346 -0.000001845 9 1 0.000003153 -0.000000240 -0.000000911 10 6 0.000028477 0.000022712 -0.000043694 11 6 0.000024958 0.000003132 0.000051798 12 1 0.000001031 0.000002229 0.000001881 13 1 0.000000245 -0.000001553 0.000000830 14 1 0.000009616 -0.000009672 -0.000016222 15 16 -0.000008131 -0.000007442 -0.000003704 16 8 0.000003946 0.000001208 0.000003219 17 8 -0.000010904 -0.000013302 0.000029496 18 1 -0.000006728 0.000007255 0.000012069 19 1 -0.000015343 -0.000000164 -0.000035367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051798 RMS 0.000014336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034588 RMS 0.000006776 Search for a local minimum. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.30D-07 DEPred=-1.05D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 5.45D-03 DXMaxT set to 2.86D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00102 0.00584 0.00900 0.01883 0.01972 Eigenvalues --- 0.02017 0.02104 0.02146 0.02163 0.02197 Eigenvalues --- 0.02300 0.04271 0.05129 0.06920 0.07099 Eigenvalues --- 0.07919 0.09529 0.11606 0.11927 0.12269 Eigenvalues --- 0.13697 0.15980 0.15993 0.16002 0.16045 Eigenvalues --- 0.18224 0.19839 0.22000 0.22458 0.22659 Eigenvalues --- 0.24334 0.25858 0.33554 0.33660 0.33685 Eigenvalues --- 0.33740 0.34020 0.35436 0.37097 0.37667 Eigenvalues --- 0.37975 0.38911 0.39515 0.40189 0.42193 Eigenvalues --- 0.44067 0.44551 0.47682 0.48486 0.52347 Eigenvalues --- 0.55914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.24400789D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54790 -0.70408 0.21140 -0.07106 0.01584 Iteration 1 RMS(Cart)= 0.00050213 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00001 -0.00004 0.00000 -0.00004 2.63826 R2 2.64464 0.00001 0.00002 0.00001 0.00003 2.64467 R3 2.05685 0.00000 0.00001 0.00000 0.00000 2.05685 R4 2.64715 0.00000 0.00003 0.00000 0.00003 2.64718 R5 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R6 2.66183 -0.00001 0.00001 -0.00005 -0.00003 2.66179 R7 2.83883 0.00001 -0.00003 0.00002 -0.00001 2.83883 R8 2.65585 0.00000 0.00002 0.00001 0.00004 2.65588 R9 2.80354 0.00000 0.00003 0.00000 0.00004 2.80358 R10 2.63730 -0.00001 -0.00003 -0.00001 -0.00004 2.63727 R11 2.05671 0.00000 -0.00001 0.00001 0.00001 2.05671 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09525 0.00000 0.00003 -0.00001 0.00002 2.09527 R14 2.70770 -0.00003 -0.00005 -0.00006 -0.00011 2.70759 R15 2.09194 0.00001 0.00003 0.00003 0.00006 2.09200 R16 2.10325 -0.00002 -0.00019 0.00004 -0.00015 2.10310 R17 3.47984 -0.00001 0.00004 0.00000 0.00004 3.47988 R18 2.08973 0.00002 0.00010 0.00002 0.00012 2.08985 R19 2.76836 0.00001 0.00004 -0.00003 0.00001 2.76837 R20 3.17318 -0.00001 -0.00007 0.00006 -0.00002 3.17316 A1 2.09267 0.00000 0.00000 -0.00001 -0.00001 2.09265 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09530 A4 2.09843 0.00000 0.00003 -0.00001 0.00002 2.09845 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09338 0.00000 -0.00004 0.00000 -0.00004 2.09334 A7 2.09508 0.00000 -0.00003 0.00003 0.00000 2.09508 A8 2.10689 0.00000 -0.00002 -0.00001 -0.00004 2.10685 A9 2.08054 0.00000 0.00005 -0.00001 0.00004 2.08059 A10 2.08229 0.00000 0.00000 -0.00002 -0.00002 2.08227 A11 2.10379 -0.00001 0.00011 0.00000 0.00011 2.10390 A12 2.09667 0.00001 -0.00010 0.00003 -0.00008 2.09659 A13 2.09958 0.00000 0.00001 0.00001 0.00002 2.09960 A14 2.09373 0.00000 -0.00001 -0.00002 -0.00003 2.09370 A15 2.08985 0.00000 0.00000 0.00001 0.00001 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09814 A17 2.09283 0.00000 0.00000 -0.00001 -0.00001 2.09282 A18 2.09220 0.00000 0.00000 0.00002 0.00002 2.09222 A19 1.97789 0.00000 0.00003 -0.00003 0.00000 1.97789 A20 1.90097 0.00001 0.00009 -0.00001 0.00008 1.90105 A21 1.96497 -0.00001 -0.00004 -0.00009 -0.00013 1.96484 A22 1.79457 0.00000 0.00003 0.00003 0.00006 1.79463 A23 1.90219 0.00001 -0.00008 0.00007 -0.00001 1.90218 A24 1.91527 0.00000 -0.00003 0.00005 0.00002 1.91529 A25 1.91807 0.00001 0.00015 -0.00001 0.00014 1.91820 A26 1.98099 0.00001 0.00011 0.00005 0.00017 1.98116 A27 1.96220 -0.00002 -0.00026 -0.00006 -0.00032 1.96188 A28 1.89517 -0.00001 0.00002 -0.00005 -0.00003 1.89513 A29 1.82787 0.00002 0.00026 0.00009 0.00035 1.82822 A30 1.87207 0.00000 -0.00027 -0.00001 -0.00029 1.87178 A31 1.80187 0.00000 0.00002 -0.00001 0.00000 1.80188 A32 1.77636 0.00000 0.00008 -0.00001 0.00008 1.77644 A33 1.91208 0.00000 0.00011 -0.00013 -0.00001 1.91207 A34 2.08416 0.00001 0.00000 -0.00006 -0.00005 2.08411 D1 0.01336 0.00000 0.00001 -0.00007 -0.00006 0.01330 D2 -3.12600 0.00000 -0.00006 0.00000 -0.00005 -3.12606 D3 -3.13418 0.00000 0.00003 -0.00008 -0.00005 -3.13423 D4 0.00965 0.00000 -0.00003 -0.00001 -0.00004 0.00961 D5 -0.01106 0.00000 0.00009 0.00006 0.00015 -0.01091 D6 3.13205 0.00000 0.00011 0.00001 0.00012 3.13217 D7 3.13647 0.00000 0.00007 0.00007 0.00014 3.13661 D8 -0.00360 0.00000 0.00009 0.00002 0.00011 -0.00349 D9 -0.00031 0.00000 -0.00018 0.00002 -0.00016 -0.00047 D10 -3.10216 0.00000 -0.00025 -0.00005 -0.00029 -3.10245 D11 3.13905 0.00000 -0.00012 -0.00005 -0.00017 3.13888 D12 0.03720 0.00000 -0.00018 -0.00012 -0.00030 0.03690 D13 -0.01492 0.00000 0.00025 0.00004 0.00029 -0.01463 D14 3.09533 0.00000 0.00034 0.00011 0.00044 3.09577 D15 3.08753 0.00000 0.00032 0.00010 0.00042 3.08795 D16 -0.08541 0.00000 0.00040 0.00017 0.00057 -0.08484 D17 0.27659 -0.00001 -0.00004 -0.00010 -0.00015 0.27644 D18 2.26242 0.00000 0.00008 -0.00010 -0.00002 2.26240 D19 -1.89233 0.00000 0.00007 -0.00010 -0.00003 -1.89236 D20 -2.82559 0.00000 -0.00011 -0.00017 -0.00028 -2.82587 D21 -0.83975 0.00000 0.00001 -0.00016 -0.00015 -0.83991 D22 1.28868 0.00000 0.00000 -0.00016 -0.00016 1.28852 D23 0.01724 0.00000 -0.00016 -0.00004 -0.00020 0.01704 D24 -3.13310 0.00000 -0.00017 0.00000 -0.00017 -3.13327 D25 -3.09313 0.00000 -0.00025 -0.00011 -0.00036 -3.09349 D26 0.03972 0.00000 -0.00026 -0.00007 -0.00033 0.03939 D27 -1.41691 0.00000 -0.00096 -0.00011 -0.00107 -1.41798 D28 0.70895 0.00000 -0.00075 -0.00015 -0.00090 0.70806 D29 2.83778 -0.00001 -0.00122 -0.00018 -0.00140 2.83639 D30 1.69307 0.00000 -0.00088 -0.00004 -0.00091 1.69216 D31 -2.46425 0.00000 -0.00066 -0.00008 -0.00074 -2.46499 D32 -0.33542 -0.00001 -0.00114 -0.00011 -0.00124 -0.33666 D33 -0.00433 0.00000 -0.00001 -0.00001 -0.00002 -0.00435 D34 3.13575 0.00000 -0.00004 0.00005 0.00001 3.13576 D35 -3.13720 0.00000 0.00000 -0.00004 -0.00005 -3.13725 D36 0.00288 0.00000 -0.00003 0.00001 -0.00002 0.00286 D37 1.10372 0.00000 -0.00008 0.00012 0.00004 1.10376 D38 -3.07668 0.00000 0.00002 0.00009 0.00011 -3.07657 D39 -1.05456 0.00001 -0.00007 0.00020 0.00013 -1.05443 D40 -2.39913 -0.00001 0.00042 0.00024 0.00066 -2.39846 D41 -0.41650 -0.00001 0.00058 0.00010 0.00068 -0.41582 D42 -0.26055 0.00000 0.00070 0.00022 0.00093 -0.25963 D43 1.72207 0.00000 0.00086 0.00008 0.00094 1.72301 D44 1.70585 0.00001 0.00088 0.00030 0.00117 1.70702 D45 -2.59471 0.00001 0.00104 0.00015 0.00119 -2.59352 D46 -0.46547 0.00001 -0.00021 -0.00009 -0.00030 -0.46577 D47 1.43351 0.00000 -0.00011 -0.00016 -0.00026 1.43325 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002949 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-3.567416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478720 -1.502206 -0.121330 2 6 0 -4.088448 -1.467231 0.001313 3 6 0 -3.418375 -0.239875 0.084450 4 6 0 -4.146543 0.965186 0.043923 5 6 0 -5.544051 0.920028 -0.098122 6 6 0 -6.204407 -0.306871 -0.177455 7 1 0 -1.430681 -1.140495 -0.123098 8 1 0 -5.996893 -2.457662 -0.178779 9 1 0 -3.523390 -2.398296 0.030272 10 6 0 -1.919251 -0.188149 0.166229 11 6 0 -3.454622 2.269474 0.189261 12 1 0 -6.116440 1.844841 -0.138483 13 1 0 -7.288303 -0.333900 -0.282004 14 1 0 -3.269479 2.482283 1.265834 15 16 0 -1.849919 2.354032 -0.710076 16 8 0 -0.965077 3.025710 0.244915 17 8 0 -1.431669 0.731405 -0.818445 18 1 0 -1.558390 0.111686 1.168930 19 1 0 -4.072801 3.116166 -0.162847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396109 0.000000 3 C 2.425046 1.400826 0.000000 4 C 2.808920 2.433484 1.408561 0.000000 5 C 2.423225 2.797797 2.428416 1.405434 0.000000 6 C 1.399498 2.419850 2.799117 2.429392 1.395581 7 H 4.064168 2.680664 2.192058 3.440595 4.600673 8 H 1.088439 2.157672 3.411250 3.897343 3.408865 9 H 2.156218 1.089500 2.161653 3.420748 3.887264 10 C 3.805162 2.523621 1.502243 2.511169 3.799619 11 C 4.291737 3.794736 2.511798 1.483591 2.503858 12 H 3.407302 3.886144 3.416913 2.165077 1.088365 13 H 2.159941 3.406432 3.888377 3.415335 2.156053 14 H 4.762470 4.227101 2.971191 2.136326 3.078099 15 S 5.327794 4.485436 3.133636 2.787811 4.009672 16 O 6.403838 5.477345 4.087599 3.795772 5.051591 17 O 4.674784 3.544641 2.388640 2.858124 4.179249 18 H 4.431524 3.202733 2.181567 2.948328 4.259615 19 H 4.827804 4.586362 3.428183 2.162153 2.644199 6 7 8 9 10 6 C 0.000000 7 H 4.846271 0.000000 8 H 2.160778 4.752718 0.000000 9 H 3.406620 2.446429 2.483032 0.000000 10 C 4.300555 1.108772 4.679411 2.734318 0.000000 11 C 3.785941 3.977662 5.380001 4.670983 2.897896 12 H 2.153863 5.555970 4.304352 4.975600 4.673573 13 H 1.089262 5.915031 2.487721 4.305092 5.389701 14 H 4.298403 4.293580 5.824839 5.040945 3.188016 15 S 5.130854 3.568196 6.374329 5.092469 2.689870 16 O 6.223751 4.208264 7.454265 6.000906 3.353435 17 O 4.926247 1.996877 5.605407 3.858840 1.432794 18 H 4.855246 1.803774 5.302658 3.384934 1.107036 19 H 4.032510 5.010144 5.896604 5.545127 3.957849 11 12 13 14 15 11 C 0.000000 12 H 2.715327 0.000000 13 H 4.657978 2.478060 0.000000 14 H 1.112913 3.237843 5.145643 0.000000 15 S 1.841475 4.334650 6.081468 2.436353 0.000000 16 O 2.602466 5.298866 7.179681 2.578344 1.464959 17 O 2.733764 4.863040 5.976856 3.284408 1.679164 18 H 3.035044 5.048660 5.927534 2.925225 2.940028 19 H 1.105899 2.406931 4.717691 1.757346 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.114058 2.085610 0.000000 19 H 3.135666 3.618352 4.137969 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 -3.168655 0.455809 0.086778 2 6 0 -2.060238 1.284338 -0.097802 3 6 0 -0.779380 0.731264 -0.223605 4 6 0 -0.605326 -0.665212 -0.163588 5 6 0 -1.724912 -1.489831 0.040802 6 6 0 -2.998013 -0.931189 0.162369 7 1 0 0.234089 2.670708 -0.094925 8 1 0 -4.163347 0.888354 0.177295 9 1 0 -2.192692 2.364857 -0.141930 10 6 0 0.426567 1.614607 -0.372371 11 6 0 0.737627 -1.266484 -0.353312 12 1 0 -1.601603 -2.569742 0.096712 13 1 0 -3.861650 -1.577152 0.315193 14 1 0 0.969852 -1.340065 -1.439237 15 16 0 2.087435 -0.325056 0.472982 16 8 0 3.157638 -0.325173 -0.527403 17 8 0 1.418250 1.211288 0.579889 18 1 0 0.853609 1.582487 -1.393220 19 1 0 0.789643 -2.307283 0.016881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254767 0.6885752 0.5673172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008832752 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000006 0.000018 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) = -0.789678033927E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005592 -0.000004986 0.000001134 2 6 -0.000001473 -0.000003555 -0.000002208 3 6 -0.000017102 0.000002191 0.000000048 4 6 0.000001231 0.000002259 0.000004254 5 6 -0.000003624 -0.000007754 -0.000001573 6 6 -0.000000203 0.000009432 -0.000000506 7 1 -0.000004209 0.000001859 0.000000357 8 1 -0.000000672 0.000001426 -0.000000473 9 1 0.000000101 0.000000341 0.000000501 10 6 0.000024747 0.000000138 -0.000010561 11 6 0.000005142 0.000006743 -0.000012504 12 1 0.000000399 0.000001433 0.000001147 13 1 0.000000443 -0.000001015 0.000000737 14 1 0.000004064 -0.000003512 0.000008465 15 16 -0.000005562 -0.000007907 0.000002170 16 8 0.000001681 -0.000000059 0.000000779 17 8 -0.000004463 0.000002833 0.000008231 18 1 -0.000003921 0.000002984 0.000003394 19 1 -0.000002172 -0.000002850 -0.000003396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024747 RMS 0.000005780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012745 RMS 0.000002553 Search for a local minimum. Step number 26 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.35D-08 DEPred=-3.57D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.81D-03 DXMaxT set to 2.86D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00594 0.00836 0.01881 0.01972 Eigenvalues --- 0.02018 0.02104 0.02148 0.02167 0.02197 Eigenvalues --- 0.02301 0.04398 0.04995 0.06382 0.07122 Eigenvalues --- 0.07901 0.09518 0.11209 0.11827 0.12202 Eigenvalues --- 0.13206 0.15968 0.15997 0.16002 0.16034 Eigenvalues --- 0.17970 0.19390 0.22001 0.22357 0.22653 Eigenvalues --- 0.24376 0.25558 0.33397 0.33659 0.33675 Eigenvalues --- 0.33696 0.33771 0.35187 0.37050 0.37319 Eigenvalues --- 0.37959 0.38867 0.39555 0.40163 0.42079 Eigenvalues --- 0.43906 0.44180 0.46780 0.48484 0.52099 Eigenvalues --- 0.55836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.32750413D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09910 -0.07141 -0.06212 0.04938 -0.01496 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63826 0.00000 -0.00001 0.00000 -0.00001 2.63826 R2 2.64467 0.00000 0.00001 0.00001 0.00001 2.64468 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64718 0.00000 0.00000 0.00000 0.00001 2.64718 R5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66179 0.00000 0.00000 -0.00001 -0.00001 2.66179 R7 2.83883 0.00001 0.00001 0.00003 0.00003 2.83886 R8 2.65588 0.00000 0.00000 0.00000 0.00000 2.65589 R9 2.80358 0.00000 0.00000 0.00000 0.00000 2.80358 R10 2.63727 0.00000 -0.00001 -0.00001 -0.00001 2.63725 R11 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09527 0.00000 0.00001 -0.00001 -0.00001 2.09527 R14 2.70759 -0.00001 -0.00002 -0.00001 -0.00003 2.70756 R15 2.09200 0.00000 0.00001 0.00000 0.00001 2.09201 R16 2.10310 0.00001 -0.00001 0.00002 0.00001 2.10311 R17 3.47988 -0.00001 -0.00002 -0.00001 -0.00002 3.47986 R18 2.08985 0.00000 0.00002 -0.00001 0.00001 2.08986 R19 2.76837 0.00000 0.00001 0.00000 0.00001 2.76838 R20 3.17316 -0.00001 -0.00001 -0.00001 -0.00002 3.17314 A1 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09521 0.00000 0.00000 0.00001 0.00001 2.09522 A3 2.09530 0.00000 0.00000 -0.00001 -0.00001 2.09529 A4 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09844 A5 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A6 2.09334 0.00000 -0.00001 0.00000 0.00000 2.09334 A7 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A8 2.10685 0.00000 -0.00002 0.00001 0.00000 2.10685 A9 2.08059 0.00000 0.00002 -0.00002 -0.00001 2.08058 A10 2.08227 0.00000 0.00000 0.00000 -0.00001 2.08226 A11 2.10390 0.00000 0.00002 -0.00002 0.00000 2.10390 A12 2.09659 0.00000 -0.00001 0.00002 0.00001 2.09660 A13 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A14 2.09370 0.00000 -0.00001 0.00000 -0.00001 2.09369 A15 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A16 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09282 0.00000 0.00000 -0.00001 -0.00001 2.09281 A18 2.09222 0.00000 0.00000 0.00001 0.00001 2.09223 A19 1.97789 0.00000 -0.00001 0.00000 -0.00001 1.97788 A20 1.90105 0.00000 0.00002 -0.00002 0.00000 1.90105 A21 1.96484 0.00000 -0.00003 -0.00003 -0.00006 1.96479 A22 1.79463 0.00000 0.00000 0.00002 0.00002 1.79465 A23 1.90218 0.00000 0.00001 0.00002 0.00004 1.90221 A24 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A25 1.91820 0.00000 0.00001 -0.00002 -0.00001 1.91819 A26 1.98116 0.00000 0.00003 -0.00002 0.00001 1.98117 A27 1.96188 0.00000 -0.00004 0.00000 -0.00004 1.96184 A28 1.89513 0.00000 -0.00003 0.00000 -0.00002 1.89511 A29 1.82822 0.00000 0.00004 0.00002 0.00007 1.82829 A30 1.87178 0.00000 -0.00002 0.00002 0.00000 1.87178 A31 1.80188 0.00000 0.00000 0.00001 0.00000 1.80188 A32 1.77644 0.00000 0.00001 -0.00001 0.00001 1.77645 A33 1.91207 0.00000 0.00001 -0.00001 -0.00001 1.91206 A34 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 D1 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D2 -3.12606 0.00000 -0.00001 -0.00002 -0.00003 -3.12608 D3 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13422 D4 0.00961 0.00000 -0.00001 -0.00002 -0.00002 0.00958 D5 -0.01091 0.00000 0.00001 0.00001 0.00002 -0.01089 D6 3.13217 0.00000 0.00001 0.00002 0.00003 3.13220 D7 3.13661 0.00000 0.00001 0.00001 0.00002 3.13663 D8 -0.00349 0.00000 0.00001 0.00002 0.00003 -0.00347 D9 -0.00047 0.00000 -0.00001 -0.00002 -0.00003 -0.00050 D10 -3.10245 0.00000 -0.00002 -0.00003 -0.00005 -3.10250 D11 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D12 0.03690 0.00000 -0.00002 -0.00001 -0.00003 0.03687 D13 -0.01463 0.00000 0.00002 0.00002 0.00004 -0.01458 D14 3.09577 0.00000 0.00003 0.00003 0.00007 3.09584 D15 3.08795 0.00000 0.00003 0.00003 0.00006 3.08801 D16 -0.08484 0.00000 0.00004 0.00004 0.00009 -0.08475 D17 0.27644 0.00000 0.00004 -0.00010 -0.00005 0.27639 D18 2.26240 0.00000 0.00005 -0.00008 -0.00003 2.26237 D19 -1.89236 0.00000 0.00006 -0.00010 -0.00005 -1.89241 D20 -2.82587 0.00000 0.00004 -0.00011 -0.00007 -2.82594 D21 -0.83991 0.00000 0.00004 -0.00009 -0.00005 -0.83995 D22 1.28852 0.00000 0.00005 -0.00011 -0.00007 1.28845 D23 0.01704 0.00000 -0.00001 -0.00001 -0.00002 0.01702 D24 -3.13327 0.00000 -0.00001 -0.00003 -0.00005 -3.13331 D25 -3.09349 0.00000 -0.00003 -0.00002 -0.00005 -3.09354 D26 0.03939 0.00000 -0.00003 -0.00004 -0.00007 0.03932 D27 -1.41798 0.00000 -0.00013 0.00011 -0.00002 -1.41800 D28 0.70806 0.00000 -0.00013 0.00009 -0.00004 0.70801 D29 2.83639 0.00000 -0.00016 0.00009 -0.00007 2.83632 D30 1.69216 0.00000 -0.00011 0.00012 0.00001 1.69217 D31 -2.46499 0.00000 -0.00011 0.00009 -0.00002 -2.46501 D32 -0.33666 0.00000 -0.00015 0.00010 -0.00005 -0.33671 D33 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D34 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D35 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13723 D36 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D37 1.10376 0.00000 -0.00003 0.00000 -0.00004 1.10372 D38 -3.07657 0.00000 -0.00003 0.00000 -0.00004 -3.07660 D39 -1.05443 0.00000 -0.00002 0.00004 0.00002 -1.05440 D40 -2.39846 0.00000 0.00011 -0.00014 -0.00003 -2.39850 D41 -0.41582 0.00000 0.00012 -0.00015 -0.00003 -0.41586 D42 -0.25963 0.00000 0.00012 -0.00017 -0.00005 -0.25968 D43 1.72301 0.00000 0.00013 -0.00019 -0.00006 1.72296 D44 1.70702 0.00000 0.00015 -0.00013 0.00002 1.70704 D45 -2.59352 0.00000 0.00016 -0.00015 0.00001 -2.59350 D46 -0.46577 0.00000 -0.00005 0.00011 0.00006 -0.46571 D47 1.43325 0.00000 -0.00004 0.00011 0.00007 1.43332 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.825497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9002 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0468 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2321 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.828 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9398 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0392 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7137 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2088 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5447 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1259 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2983 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.96 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7399 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2148 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9097 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8755 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.325 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.922 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5771 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.8245 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9867 -DE/DX = 0.0 ! ! A24 A(17,10,18) 109.7378 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9049 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.512 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4076 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5832 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7491 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2451 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.2399 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7828 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7618 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1098 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.578 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5503 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.46 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7147 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0269 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7573 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8447 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1142 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3746 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9266 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8388 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.626 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4243 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9103 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1231 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8266 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9763 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.523 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2438 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2568 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2443 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5687 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5129 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9536 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2334 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2892 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2492 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7509 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.164 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2408 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2744 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -60.4141 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4219 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8248 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8756 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7215 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 97.8053 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -148.5976 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.6867 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) 82.1192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478720 -1.502206 -0.121330 2 6 0 -4.088448 -1.467231 0.001313 3 6 0 -3.418375 -0.239875 0.084450 4 6 0 -4.146543 0.965186 0.043923 5 6 0 -5.544051 0.920028 -0.098122 6 6 0 -6.204407 -0.306871 -0.177455 7 1 0 -1.430681 -1.140495 -0.123098 8 1 0 -5.996893 -2.457662 -0.178779 9 1 0 -3.523390 -2.398296 0.030272 10 6 0 -1.919251 -0.188149 0.166229 11 6 0 -3.454622 2.269474 0.189261 12 1 0 -6.116440 1.844841 -0.138483 13 1 0 -7.288303 -0.333900 -0.282004 14 1 0 -3.269479 2.482283 1.265834 15 16 0 -1.849919 2.354032 -0.710076 16 8 0 -0.965077 3.025710 0.244915 17 8 0 -1.431669 0.731405 -0.818445 18 1 0 -1.558390 0.111686 1.168930 19 1 0 -4.072801 3.116166 -0.162847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396109 0.000000 3 C 2.425046 1.400826 0.000000 4 C 2.808920 2.433484 1.408561 0.000000 5 C 2.423225 2.797797 2.428416 1.405434 0.000000 6 C 1.399498 2.419850 2.799117 2.429392 1.395581 7 H 4.064168 2.680664 2.192058 3.440595 4.600673 8 H 1.088439 2.157672 3.411250 3.897343 3.408865 9 H 2.156218 1.089500 2.161653 3.420748 3.887264 10 C 3.805162 2.523621 1.502243 2.511169 3.799619 11 C 4.291737 3.794736 2.511798 1.483591 2.503858 12 H 3.407302 3.886144 3.416913 2.165077 1.088365 13 H 2.159941 3.406432 3.888377 3.415335 2.156053 14 H 4.762470 4.227101 2.971191 2.136326 3.078099 15 S 5.327794 4.485436 3.133636 2.787811 4.009672 16 O 6.403838 5.477345 4.087599 3.795772 5.051591 17 O 4.674784 3.544641 2.388640 2.858124 4.179249 18 H 4.431524 3.202733 2.181567 2.948328 4.259615 19 H 4.827804 4.586362 3.428183 2.162153 2.644199 6 7 8 9 10 6 C 0.000000 7 H 4.846271 0.000000 8 H 2.160778 4.752718 0.000000 9 H 3.406620 2.446429 2.483032 0.000000 10 C 4.300555 1.108772 4.679411 2.734318 0.000000 11 C 3.785941 3.977662 5.380001 4.670983 2.897896 12 H 2.153863 5.555970 4.304352 4.975600 4.673573 13 H 1.089262 5.915031 2.487721 4.305092 5.389701 14 H 4.298403 4.293580 5.824839 5.040945 3.188016 15 S 5.130854 3.568196 6.374329 5.092469 2.689870 16 O 6.223751 4.208264 7.454265 6.000906 3.353435 17 O 4.926247 1.996877 5.605407 3.858840 1.432794 18 H 4.855246 1.803774 5.302658 3.384934 1.107036 19 H 4.032510 5.010144 5.896604 5.545127 3.957849 11 12 13 14 15 11 C 0.000000 12 H 2.715327 0.000000 13 H 4.657978 2.478060 0.000000 14 H 1.112913 3.237843 5.145643 0.000000 15 S 1.841475 4.334650 6.081468 2.436353 0.000000 16 O 2.602466 5.298866 7.179681 2.578344 1.464959 17 O 2.733764 4.863040 5.976856 3.284408 1.679164 18 H 3.035044 5.048660 5.927534 2.925225 2.940028 19 H 1.105899 2.406931 4.717691 1.757346 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.114058 2.085610 0.000000 19 H 3.135666 3.618352 4.137969 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 -3.168655 0.455809 0.086778 2 6 0 -2.060238 1.284338 -0.097802 3 6 0 -0.779380 0.731264 -0.223605 4 6 0 -0.605326 -0.665212 -0.163588 5 6 0 -1.724912 -1.489831 0.040802 6 6 0 -2.998013 -0.931189 0.162369 7 1 0 0.234089 2.670708 -0.094925 8 1 0 -4.163347 0.888354 0.177295 9 1 0 -2.192692 2.364857 -0.141930 10 6 0 0.426567 1.614607 -0.372371 11 6 0 0.737627 -1.266484 -0.353312 12 1 0 -1.601603 -2.569742 0.096712 13 1 0 -3.861650 -1.577152 0.315193 14 1 0 0.969852 -1.340065 -1.439237 15 16 0 2.087435 -0.325056 0.472982 16 8 0 3.157638 -0.325173 -0.527403 17 8 0 1.418250 1.211288 0.579889 18 1 0 0.853609 1.582487 -1.393220 19 1 0 0.789643 -2.307283 0.016881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254767 0.6885752 0.5673172 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111161 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.845416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851096 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020739 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611925 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790850 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558795 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811366 Mulliken charges: 1 1 C -0.166733 2 C -0.125092 3 C -0.100444 4 C 0.095713 5 C -0.207570 6 C -0.111161 7 H 0.154584 8 H 0.150860 9 H 0.148904 10 C -0.020739 11 C -0.611925 12 H 0.153589 13 H 0.145875 14 H 0.209150 15 S 1.220328 16 O -0.703583 17 O -0.558795 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015873 2 C 0.023812 3 C -0.100444 4 C 0.095713 5 C -0.053980 6 C 0.034714 10 C 0.272250 11 C -0.214141 15 S 1.220328 16 O -0.703583 17 O -0.558795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9224 Z= 0.8327 Tot= 4.1605 N-N= 3.411008832752D+02 E-N=-6.104193814048D+02 KE=-3.436849423431D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|JS6815|14-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.4787201679,-1.5022056915,-0.1213302429|C,-4.08 84480559,-1.467230803,0.0013129445|C,-3.4183746512,-0.2398746748,0.084 4503864|C,-4.1465427899,0.9651864401,0.043923251|C,-5.5440505087,0.920 0277134,-0.0981216794|C,-6.2044068265,-0.3068713369,-0.1774550939|H,-1 .4306807067,-1.1404947729,-0.1230977409|H,-5.9968932177,-2.4576618594, -0.1787791975|H,-3.5233897932,-2.3982955752,0.0302719652|C,-1.91925107 8,-0.1881485057,0.1662294477|C,-3.4546224052,2.2694739861,0.1892608998 |H,-6.1164395309,1.8448413881,-0.1384828034|H,-7.2883032802,-0.3339004 69,-0.2820035595|H,-3.2694785297,2.4822826161,1.2658340899|S,-1.849918 5683,2.3540317865,-0.7100756563|O,-0.9650767673,3.0257103287,0.2449149 617|O,-1.4316693624,0.7314054076,-0.8184451434|H,-1.5583901156,0.11168 64655,1.1689296457|H,-4.0728014046,3.1161660763,-0.1628467645||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=3.844e-009|RMSF=5.780e- 006|Dipole=-1.4654772,-0.6828933,-0.2555858|PG=C01 [X(C8H8O2S1)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:38:55 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.4787201679,-1.5022056915,-0.1213302429 C,0,-4.0884480559,-1.467230803,0.0013129445 C,0,-3.4183746512,-0.2398746748,0.0844503864 C,0,-4.1465427899,0.9651864401,0.043923251 C,0,-5.5440505087,0.9200277134,-0.0981216794 C,0,-6.2044068265,-0.3068713369,-0.1774550939 H,0,-1.4306807067,-1.1404947729,-0.1230977409 H,0,-5.9968932177,-2.4576618594,-0.1787791975 H,0,-3.5233897932,-2.3982955752,0.0302719652 C,0,-1.919251078,-0.1881485057,0.1662294477 C,0,-3.4546224052,2.2694739861,0.1892608998 H,0,-6.1164395309,1.8448413881,-0.1384828034 H,0,-7.2883032802,-0.333900469,-0.2820035595 H,0,-3.2694785297,2.4822826161,1.2658340899 S,0,-1.8499185683,2.3540317865,-0.7100756563 O,0,-0.9650767673,3.0257103287,0.2449149617 O,0,-1.4316693624,0.7314054076,-0.8184451434 H,0,-1.5583901156,0.1116864655,1.1689296457 H,0,-4.0728014046,3.1161660763,-0.1628467645 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8415 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9002 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0468 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0521 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2321 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.828 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9398 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0392 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7137 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2088 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5447 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1259 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2983 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.96 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7399 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2148 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9097 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8755 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.325 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 108.922 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.5771 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 102.8245 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.9867 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 109.7378 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9049 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.512 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.4076 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5832 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.7491 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 107.2451 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 103.2399 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 101.7828 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5533 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 119.4106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7618 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1098 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.578 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5503 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6252 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.46 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7147 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0269 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7573 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8447 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1142 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.838 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3746 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9266 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8609 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.8388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 129.626 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -108.4243 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.9103 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -48.1231 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 73.8266 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9763 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.523 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2438 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2568 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2443 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.5687 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 162.5129 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9536 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2334 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -19.2892 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2492 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6657 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7509 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.164 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 63.2408 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) -176.2744 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) -60.4141 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -137.4219 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -23.8248 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -14.8756 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 98.7215 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) 97.8053 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) -148.5976 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -26.6867 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) 82.1192 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 -5.478720 -1.502206 -0.121330 2 6 0 -4.088448 -1.467231 0.001313 3 6 0 -3.418375 -0.239875 0.084450 4 6 0 -4.146543 0.965186 0.043923 5 6 0 -5.544051 0.920028 -0.098122 6 6 0 -6.204407 -0.306871 -0.177455 7 1 0 -1.430681 -1.140495 -0.123098 8 1 0 -5.996893 -2.457662 -0.178779 9 1 0 -3.523390 -2.398296 0.030272 10 6 0 -1.919251 -0.188149 0.166229 11 6 0 -3.454622 2.269474 0.189261 12 1 0 -6.116440 1.844841 -0.138483 13 1 0 -7.288303 -0.333900 -0.282004 14 1 0 -3.269479 2.482283 1.265834 15 16 0 -1.849919 2.354032 -0.710076 16 8 0 -0.965077 3.025710 0.244915 17 8 0 -1.431669 0.731405 -0.818445 18 1 0 -1.558390 0.111686 1.168930 19 1 0 -4.072801 3.116166 -0.162847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396109 0.000000 3 C 2.425046 1.400826 0.000000 4 C 2.808920 2.433484 1.408561 0.000000 5 C 2.423225 2.797797 2.428416 1.405434 0.000000 6 C 1.399498 2.419850 2.799117 2.429392 1.395581 7 H 4.064168 2.680664 2.192058 3.440595 4.600673 8 H 1.088439 2.157672 3.411250 3.897343 3.408865 9 H 2.156218 1.089500 2.161653 3.420748 3.887264 10 C 3.805162 2.523621 1.502243 2.511169 3.799619 11 C 4.291737 3.794736 2.511798 1.483591 2.503858 12 H 3.407302 3.886144 3.416913 2.165077 1.088365 13 H 2.159941 3.406432 3.888377 3.415335 2.156053 14 H 4.762470 4.227101 2.971191 2.136326 3.078099 15 S 5.327794 4.485436 3.133636 2.787811 4.009672 16 O 6.403838 5.477345 4.087599 3.795772 5.051591 17 O 4.674784 3.544641 2.388640 2.858124 4.179249 18 H 4.431524 3.202733 2.181567 2.948328 4.259615 19 H 4.827804 4.586362 3.428183 2.162153 2.644199 6 7 8 9 10 6 C 0.000000 7 H 4.846271 0.000000 8 H 2.160778 4.752718 0.000000 9 H 3.406620 2.446429 2.483032 0.000000 10 C 4.300555 1.108772 4.679411 2.734318 0.000000 11 C 3.785941 3.977662 5.380001 4.670983 2.897896 12 H 2.153863 5.555970 4.304352 4.975600 4.673573 13 H 1.089262 5.915031 2.487721 4.305092 5.389701 14 H 4.298403 4.293580 5.824839 5.040945 3.188016 15 S 5.130854 3.568196 6.374329 5.092469 2.689870 16 O 6.223751 4.208264 7.454265 6.000906 3.353435 17 O 4.926247 1.996877 5.605407 3.858840 1.432794 18 H 4.855246 1.803774 5.302658 3.384934 1.107036 19 H 4.032510 5.010144 5.896604 5.545127 3.957849 11 12 13 14 15 11 C 0.000000 12 H 2.715327 0.000000 13 H 4.657978 2.478060 0.000000 14 H 1.112913 3.237843 5.145643 0.000000 15 S 1.841475 4.334650 6.081468 2.436353 0.000000 16 O 2.602466 5.298866 7.179681 2.578344 1.464959 17 O 2.733764 4.863040 5.976856 3.284408 1.679164 18 H 3.035044 5.048660 5.927534 2.925225 2.940028 19 H 1.105899 2.406931 4.717691 1.757346 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.114058 2.085610 0.000000 19 H 3.135666 3.618352 4.137969 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 -3.168655 0.455809 0.086778 2 6 0 -2.060238 1.284338 -0.097802 3 6 0 -0.779380 0.731264 -0.223605 4 6 0 -0.605326 -0.665212 -0.163588 5 6 0 -1.724912 -1.489831 0.040802 6 6 0 -2.998013 -0.931189 0.162369 7 1 0 0.234089 2.670708 -0.094925 8 1 0 -4.163347 0.888354 0.177295 9 1 0 -2.192692 2.364857 -0.141930 10 6 0 0.426567 1.614607 -0.372371 11 6 0 0.737627 -1.266484 -0.353312 12 1 0 -1.601603 -2.569742 0.096712 13 1 0 -3.861650 -1.577152 0.315193 14 1 0 0.969852 -1.340065 -1.439237 15 16 0 2.087435 -0.325056 0.472982 16 8 0 3.157638 -0.325173 -0.527403 17 8 0 1.418250 1.211288 0.579889 18 1 0 0.853609 1.582487 -1.393220 19 1 0 0.789643 -2.307283 0.016881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254767 0.6885752 0.5673172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008832752 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\js6815\Desktop\year3 computational lab\shenjy3_m3_opt1.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) = -0.789678033862E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111161 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.845416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851096 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020739 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611925 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790850 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558795 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811366 Mulliken charges: 1 1 C -0.166733 2 C -0.125092 3 C -0.100444 4 C 0.095713 5 C -0.207570 6 C -0.111161 7 H 0.154584 8 H 0.150860 9 H 0.148904 10 C -0.020739 11 C -0.611925 12 H 0.153589 13 H 0.145875 14 H 0.209150 15 S 1.220328 16 O -0.703583 17 O -0.558795 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015873 2 C 0.023812 3 C -0.100444 4 C 0.095713 5 C -0.053980 6 C 0.034714 10 C 0.272250 11 C -0.214141 15 S 1.220328 16 O -0.703583 17 O -0.558795 APT charges: 1 1 C -0.263756 2 C -0.105647 3 C -0.146025 4 C 0.210359 5 C -0.271623 6 C -0.104358 7 H 0.129599 8 H 0.194150 9 H 0.173433 10 C 0.101555 11 C -0.820980 12 H 0.180916 13 H 0.181976 14 H 0.207803 15 S 1.587631 16 O -0.817149 17 O -0.760365 18 H 0.108394 19 H 0.214064 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069606 2 C 0.067786 3 C -0.146025 4 C 0.210359 5 C -0.090707 6 C 0.077618 10 C 0.339548 11 C -0.399113 15 S 1.587631 16 O -0.817149 17 O -0.760365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9224 Z= 0.8327 Tot= 4.1605 N-N= 3.411008832752D+02 E-N=-6.104193813989D+02 KE=-3.436849423305D+01 Exact polarizability: 142.013 -3.482 102.856 -8.203 0.302 38.575 Approx polarizability: 106.386 -5.824 95.494 -10.284 0.278 30.854 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1661 -0.4771 -0.0730 0.7739 1.1494 1.2330 Low frequencies --- 46.1019 115.6936 147.1219 Diagonal vibrational polarizability: 36.8436396 35.4197458 54.2438447 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 -- 46.1019 115.6936 147.1219 Red. masses -- 5.4259 4.9226 3.6122 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5109 3.4708 5.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.19 -0.04 -0.03 0.03 0.07 0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 -0.01 0.20 0.09 0.01 0.10 3 6 -0.02 0.02 -0.06 -0.02 0.00 0.14 0.04 -0.05 -0.08 4 6 0.00 0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 -0.09 5 6 0.03 -0.01 -0.05 -0.04 -0.02 -0.16 -0.04 -0.02 -0.16 6 6 0.04 -0.02 0.11 -0.06 -0.05 -0.21 0.00 0.04 -0.03 7 1 -0.01 0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 -0.39 8 1 0.02 -0.04 0.32 -0.04 -0.04 0.06 0.11 0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 0.02 0.19 10 6 -0.02 0.01 -0.14 -0.06 0.03 -0.01 0.07 -0.10 -0.16 11 6 0.01 0.09 -0.25 -0.01 -0.01 0.18 0.01 -0.09 0.09 12 1 0.05 -0.01 -0.12 -0.05 -0.03 -0.31 -0.10 -0.03 -0.28 13 1 0.06 -0.04 0.17 -0.08 -0.07 -0.42 -0.03 0.07 -0.05 14 1 0.06 0.34 -0.25 0.00 -0.20 0.19 0.10 -0.26 0.12 15 16 -0.09 -0.01 0.04 0.04 0.08 0.01 -0.02 0.02 0.05 16 8 0.14 -0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 -0.02 17 8 -0.01 0.05 -0.15 0.13 0.12 -0.19 -0.08 -0.01 0.04 18 1 -0.05 -0.05 -0.15 -0.23 0.03 -0.08 0.17 -0.32 -0.11 19 1 0.05 0.01 -0.49 -0.02 0.05 0.36 -0.03 -0.03 0.27 4 5 6 A A A Frequencies -- 236.6920 270.8101 296.5364 Red. masses -- 3.8990 4.8838 5.1612 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4613 3.1967 19.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.11 0.09 -0.06 -0.09 -0.08 -0.02 0.03 2 6 0.01 0.01 0.13 0.08 0.00 0.10 -0.11 0.05 0.05 3 6 -0.02 -0.04 0.14 0.08 0.03 0.06 -0.11 0.08 -0.03 4 6 -0.04 -0.05 0.15 0.05 0.03 0.05 -0.02 0.09 0.02 5 6 -0.07 0.00 0.13 0.12 -0.03 0.10 0.02 0.04 0.01 6 6 -0.08 0.03 -0.12 0.09 -0.06 -0.08 -0.01 -0.02 -0.05 7 1 0.11 -0.06 -0.31 0.12 0.06 -0.29 0.19 -0.02 -0.46 8 1 -0.05 0.06 -0.29 0.06 -0.09 -0.22 -0.10 -0.07 0.06 9 1 0.07 0.03 0.23 0.05 0.00 0.21 -0.15 0.04 0.10 10 6 0.02 -0.13 -0.09 0.09 0.00 -0.07 0.03 -0.12 -0.13 11 6 -0.02 0.02 -0.08 0.01 0.06 -0.10 0.03 0.17 0.01 12 1 -0.10 0.00 0.24 0.17 -0.02 0.20 0.07 0.05 0.03 13 1 -0.13 0.05 -0.31 0.08 -0.07 -0.20 0.01 -0.07 -0.13 14 1 -0.15 0.24 -0.12 0.04 0.37 -0.13 0.03 0.29 0.00 15 16 0.02 -0.05 -0.03 -0.12 0.01 0.08 0.15 0.06 0.01 16 8 0.11 0.21 0.07 -0.29 -0.10 -0.12 0.07 -0.19 -0.08 17 8 0.04 -0.02 -0.07 0.04 0.10 0.04 -0.21 -0.13 0.16 18 1 -0.05 -0.37 -0.12 0.13 -0.21 -0.06 0.17 -0.49 -0.05 19 1 0.05 -0.04 -0.27 0.07 -0.04 -0.41 0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.1104 351.3977 431.1274 Red. masses -- 3.8781 4.5261 3.4635 Frc consts -- 0.2659 0.3293 0.3793 IR Inten -- 7.5974 13.1060 39.4239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.07 0.07 -0.07 -0.04 0.07 0.03 2 6 -0.07 0.05 0.10 0.14 0.00 0.15 -0.01 0.01 0.05 3 6 -0.03 0.16 -0.05 0.06 -0.11 -0.06 -0.05 -0.07 -0.14 4 6 0.06 0.18 -0.01 0.04 -0.11 -0.04 0.04 -0.05 -0.07 5 6 0.16 0.08 0.07 0.00 -0.02 0.15 0.00 0.03 0.08 6 6 0.10 -0.06 -0.07 0.01 0.07 -0.08 -0.01 0.06 -0.07 7 1 0.13 0.10 0.01 -0.23 0.01 0.12 -0.20 -0.08 0.41 8 1 -0.04 -0.17 -0.02 0.08 0.12 -0.16 -0.02 0.07 0.12 9 1 -0.16 0.05 0.26 0.26 0.03 0.40 0.08 0.03 0.21 10 6 0.01 0.11 -0.07 -0.08 0.06 0.02 -0.13 0.03 0.01 11 6 -0.03 -0.08 0.09 0.03 -0.12 -0.05 0.10 0.02 0.00 12 1 0.29 0.10 0.20 -0.05 -0.01 0.42 -0.03 0.04 0.30 13 1 0.15 -0.15 -0.19 -0.04 0.11 -0.19 -0.02 0.05 -0.17 14 1 -0.06 -0.42 0.12 0.03 -0.30 -0.03 0.23 0.31 0.00 15 16 -0.05 -0.11 -0.03 -0.06 0.11 -0.11 0.09 -0.03 0.13 16 8 0.02 0.07 0.05 0.08 -0.11 0.05 -0.08 0.03 -0.06 17 8 -0.08 -0.11 -0.07 -0.19 0.00 0.09 -0.03 -0.10 -0.15 18 1 0.01 0.12 -0.07 0.01 0.23 0.06 -0.18 0.41 -0.01 19 1 -0.23 0.00 0.38 0.11 -0.05 0.15 0.09 -0.06 -0.27 10 11 12 A A A Frequencies -- 445.6576 468.6325 558.3112 Red. masses -- 3.0382 3.5951 4.0353 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9137 0.2466 5.8655 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 2 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 3 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 4 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 5 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 6 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 7 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 8 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 9 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 10 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 11 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 12 1 -0.01 -0.04 -0.21 -0.03 -0.02 -0.43 -0.04 -0.15 -0.26 13 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 14 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 15 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 16 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 17 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 18 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 19 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 13 14 15 A A A Frequencies -- 578.4876 643.4377 692.1865 Red. masses -- 5.4965 7.7075 4.5216 Frc consts -- 1.0837 1.8801 1.2764 IR Inten -- 5.6335 72.2050 23.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 2 6 -0.05 0.28 -0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 3 6 -0.18 -0.03 -0.01 0.05 0.04 0.16 0.06 0.06 0.28 4 6 -0.14 -0.02 -0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 5 6 0.08 -0.25 0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 6 6 0.22 0.02 -0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 7 1 -0.09 -0.17 0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 8 1 0.09 -0.15 0.20 0.01 0.01 0.08 0.16 0.02 0.03 9 1 -0.01 0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 10 6 -0.09 -0.19 0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 11 6 -0.09 0.11 0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 12 1 0.11 -0.22 0.33 0.05 0.07 0.15 0.03 0.00 0.30 13 1 0.11 0.15 -0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 14 1 -0.04 -0.10 0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 15 16 -0.02 0.00 -0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 16 8 0.01 0.01 0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 17 8 0.09 0.02 0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 18 1 -0.15 -0.26 0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 19 1 -0.11 0.16 0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.8325 798.4097 831.0081 Red. masses -- 4.8002 1.2224 5.2352 Frc consts -- 1.5606 0.4591 2.1301 IR Inten -- 26.7435 49.9849 8.1587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 2 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 3 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 4 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 5 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 6 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 7 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 8 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 9 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 10 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 11 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 12 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 13 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 14 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 15 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 17 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 18 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 19 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 19 20 21 A A A Frequencies -- 862.7516 881.2929 902.3450 Red. masses -- 1.7941 2.9490 1.4701 Frc consts -- 0.7868 1.3495 0.7052 IR Inten -- 82.8413 5.0189 11.7084 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 0.02 -0.05 -0.10 3 6 -0.02 0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 0.02 4 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 0.03 0.01 0.09 6 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 0.03 0.02 0.06 7 1 0.08 0.05 -0.07 0.30 0.19 -0.10 0.09 0.07 -0.13 8 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 0.04 0.05 0.24 9 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 0.11 -0.01 0.53 10 6 0.01 0.02 0.02 0.08 0.15 -0.02 -0.03 0.02 0.04 11 6 0.05 -0.09 0.17 0.22 -0.02 -0.06 -0.04 -0.01 0.06 12 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 -0.06 -0.03 -0.54 13 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 -0.01 -0.03 -0.41 14 1 0.21 0.51 0.11 0.24 -0.27 -0.02 0.08 0.19 0.05 15 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 18 1 0.03 -0.07 0.03 0.10 0.00 -0.01 -0.09 -0.18 0.00 19 1 0.07 -0.29 -0.49 0.42 0.06 0.17 -0.11 -0.07 -0.13 22 23 24 A A A Frequencies -- 949.1273 971.6022 984.8600 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9734 IR Inten -- 8.7909 6.7445 0.6974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 0.01 0.00 -0.01 -0.01 -0.15 2 6 -0.02 0.04 0.08 -0.05 0.04 -0.09 0.02 0.00 0.10 3 6 0.01 -0.01 0.04 0.01 -0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 0.00 0.02 0.11 -0.02 0.00 -0.08 -0.01 -0.01 -0.08 6 6 -0.01 -0.02 -0.05 0.01 -0.01 0.09 0.02 0.02 0.14 7 1 -0.20 -0.16 0.24 -0.24 -0.21 0.33 0.07 0.06 -0.10 8 1 0.03 -0.02 0.46 -0.04 -0.07 0.03 0.08 0.06 0.57 9 1 -0.08 0.01 -0.37 0.01 0.06 0.40 -0.04 -0.03 -0.40 10 6 0.05 -0.06 -0.07 0.08 -0.08 -0.10 -0.03 0.02 0.03 11 6 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 -0.02 -0.47 0.07 0.03 0.35 0.02 0.02 0.28 13 1 0.03 0.00 0.24 -0.05 -0.05 -0.43 -0.07 -0.03 -0.55 14 1 0.17 0.11 0.05 0.01 0.00 0.00 -0.07 -0.03 -0.02 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 -0.01 0.02 0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 18 1 0.13 0.33 -0.02 0.13 0.46 -0.05 -0.03 -0.14 0.02 19 1 -0.08 -0.05 -0.08 0.01 -0.01 -0.02 0.04 0.01 0.02 25 26 27 A A A Frequencies -- 1048.1642 1068.0057 1084.6369 Red. masses -- 1.8445 6.4770 2.4153 Frc consts -- 1.1940 4.3528 1.6742 IR Inten -- 78.9435 151.0854 78.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 0.03 0.11 -0.01 -0.03 -0.03 0.01 2 6 -0.06 -0.02 0.00 -0.12 0.01 0.01 0.04 -0.01 0.01 3 6 0.04 -0.06 -0.01 0.07 -0.11 0.02 -0.02 0.06 -0.04 4 6 0.05 0.08 0.06 0.08 0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 -0.04 -0.01 -0.11 -0.03 0.02 0.03 -0.05 -0.01 6 6 0.03 -0.06 0.01 0.03 -0.11 0.01 -0.02 0.03 0.00 7 1 -0.10 0.04 -0.15 -0.36 0.05 -0.34 0.33 -0.05 0.23 8 1 -0.03 -0.05 0.00 -0.11 -0.21 0.03 0.03 0.11 -0.02 9 1 0.15 0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 -0.01 10 6 -0.06 0.04 -0.02 -0.03 0.07 -0.01 0.16 -0.10 0.14 11 6 0.01 0.02 -0.03 0.04 0.01 0.03 0.03 0.01 -0.03 12 1 0.09 -0.02 0.08 0.21 0.00 -0.05 -0.11 -0.05 0.07 13 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 14 1 0.65 -0.06 0.12 0.09 0.11 0.03 0.59 -0.06 0.11 15 16 -0.05 0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 8 0.04 -0.03 0.02 0.04 -0.04 0.01 -0.13 0.08 -0.09 18 1 0.09 -0.09 0.04 0.29 -0.03 0.12 -0.21 -0.01 -0.04 19 1 -0.60 -0.03 -0.04 -0.20 -0.03 -0.10 -0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0016 1131.3914 1150.4744 Red. masses -- 2.5056 1.3010 1.4232 Frc consts -- 1.7993 0.9812 1.1098 IR Inten -- 7.1134 20.5886 8.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.01 -0.01 0.02 0.00 -0.09 0.03 0.01 2 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 0.08 -0.01 3 6 -0.07 0.07 0.02 -0.01 -0.02 -0.02 -0.03 -0.01 0.01 4 6 -0.02 -0.11 0.05 0.01 0.01 0.00 -0.02 -0.03 0.01 5 6 0.08 0.03 -0.03 -0.01 -0.01 0.00 0.06 -0.04 -0.01 6 6 -0.02 0.11 -0.01 -0.01 -0.03 0.00 -0.08 -0.06 0.01 7 1 -0.21 -0.02 -0.04 0.48 -0.01 0.34 -0.07 0.02 -0.08 8 1 0.12 0.14 -0.02 0.01 0.05 -0.01 0.08 0.41 -0.03 9 1 -0.39 -0.06 0.07 0.18 0.02 -0.03 0.46 0.13 -0.06 10 6 -0.12 0.04 -0.12 -0.03 0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.43 -0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 -0.12 0.00 -0.03 0.01 0.00 0.27 -0.51 0.00 14 1 0.50 0.01 0.11 0.04 0.03 0.01 0.12 0.02 0.03 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 8 0.10 -0.04 0.09 0.04 0.01 0.09 0.01 -0.01 0.00 18 1 0.09 0.10 -0.01 -0.68 0.01 -0.34 0.15 0.03 0.07 19 1 -0.33 0.01 0.03 0.00 -0.01 -0.01 -0.03 0.01 0.03 31 32 33 A A A Frequencies -- 1156.8522 1199.9297 1236.7630 Red. masses -- 1.4208 1.1320 1.2291 Frc consts -- 1.1203 0.9603 1.1077 IR Inten -- 9.1022 54.9111 25.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 3 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 5 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 6 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 7 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 8 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 9 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 10 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 11 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 12 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 13 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 14 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 15 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 19 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9210 1265.1557 1268.5910 Red. masses -- 1.2914 1.2155 1.1294 Frc consts -- 1.1811 1.1463 1.0709 IR Inten -- 29.8829 18.2382 26.2540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.03 0.01 0.00 3 6 -0.08 -0.02 0.02 -0.03 -0.02 0.02 0.01 0.02 -0.01 4 6 0.06 -0.05 -0.02 0.01 0.02 0.00 -0.01 0.01 0.00 5 6 0.08 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 6 6 -0.04 0.01 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 7 1 0.27 0.05 0.05 0.40 -0.03 0.47 -0.45 -0.17 0.48 8 1 0.00 -0.01 0.00 0.12 0.20 -0.02 -0.07 -0.12 0.02 9 1 0.29 0.04 -0.04 0.13 -0.01 0.00 0.04 0.02 0.00 10 6 -0.01 0.01 -0.02 -0.05 0.01 -0.04 0.04 0.06 -0.03 11 6 0.02 0.00 0.00 -0.05 0.01 0.01 0.04 -0.02 -0.01 12 1 0.07 0.01 -0.01 -0.17 0.00 0.03 -0.01 -0.02 0.00 13 1 -0.34 0.42 0.01 0.05 -0.03 0.00 -0.02 0.00 0.00 14 1 -0.31 0.26 -0.09 0.18 -0.11 0.06 -0.10 0.13 -0.04 15 16 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 18 1 0.27 0.11 0.10 0.50 -0.27 0.21 -0.06 -0.67 -0.03 19 1 -0.45 0.04 0.21 0.28 -0.01 -0.09 -0.14 0.01 0.10 37 38 39 A A A Frequencies -- 1272.8899 1294.1484 1354.1231 Red. masses -- 1.8477 1.5710 4.1431 Frc consts -- 1.7639 1.5503 4.4760 IR Inten -- 24.3587 39.6224 5.3339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 0.01 2 6 0.02 -0.04 0.00 0.06 0.01 -0.01 0.08 0.15 -0.02 3 6 0.05 0.16 -0.01 0.09 0.03 0.00 0.20 0.03 -0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 -0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 0.01 0.14 -0.09 -0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 0.02 7 1 -0.03 -0.03 -0.08 0.40 0.02 0.16 0.07 -0.03 0.07 8 1 -0.05 -0.08 0.01 -0.17 -0.33 0.04 -0.23 -0.09 0.03 9 1 0.63 0.05 -0.08 -0.39 -0.04 0.05 -0.47 0.08 0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 -0.02 -0.09 -0.06 0.02 11 6 0.09 -0.06 -0.01 0.10 -0.02 -0.01 -0.20 0.07 0.03 12 1 -0.65 -0.12 0.09 0.34 0.01 -0.04 -0.44 -0.15 0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 -0.01 -0.34 0.17 0.03 14 1 -0.05 0.14 -0.04 -0.19 0.09 -0.07 0.05 -0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 -0.01 18 1 0.00 0.15 0.02 0.27 0.01 0.13 -0.01 -0.09 0.03 19 1 0.07 0.00 0.10 -0.30 -0.01 0.08 0.16 0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1773 1532.3323 1638.7758 Red. masses -- 4.9344 5.0442 10.4081 Frc consts -- 6.4560 6.9782 16.4687 IR Inten -- 14.7336 38.8906 4.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 0.16 0.45 -0.05 2 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 -0.15 -0.21 0.03 3 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 -0.04 0.38 -0.02 4 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 -0.13 -0.47 0.05 5 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 0.13 0.19 -0.03 6 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 0.06 -0.33 0.01 7 1 0.07 0.01 0.04 -0.15 -0.05 0.03 -0.17 -0.03 0.02 8 1 0.13 0.52 -0.05 0.16 0.15 -0.03 -0.06 -0.12 0.02 9 1 0.04 0.16 -0.01 0.46 0.10 -0.06 0.10 -0.09 0.00 10 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 0.06 0.01 0.01 0.03 -0.01 12 1 -0.04 0.15 0.00 0.49 0.01 -0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 -0.11 0.02 0.01 14 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 -0.03 -0.04 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 -0.04 0.00 -0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 -0.23 -0.01 0.04 43 44 45 A A A Frequencies -- 1649.9034 2652.9891 2655.3268 Red. masses -- 10.9565 1.0843 1.0856 Frc consts -- 17.5728 4.4963 4.5099 IR Inten -- 16.7932 66.5235 88.9271 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.02 0.01 0.04 -0.23 -0.04 -0.09 0.52 0.10 8 1 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 0.02 0.03 0.03 -0.04 -0.06 11 6 0.03 -0.01 -0.01 0.01 0.04 -0.07 0.00 0.02 -0.03 12 1 -0.14 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.02 0.03 -0.16 0.08 0.71 -0.07 0.03 0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.07 -0.02 0.13 0.01 -0.31 -0.28 -0.01 0.68 19 1 0.00 0.00 -0.02 0.04 -0.51 0.15 0.02 -0.23 0.07 46 47 48 A A A Frequencies -- 2719.9755 2734.3146 2747.4184 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4797 89.7994 13.9806 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 7 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 10 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 14 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 19 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0899 2757.7820 2766.7487 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7713 213.2669 135.8415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 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 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 7 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 8 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.23 -0.05 9 1 -0.09 0.69 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 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 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 13 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 14 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 744.076902620.978933181.18564 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00942 Z 0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356047.0 (Joules/Mol) 85.09728 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.33 166.46 211.68 340.55 389.63 (Kelvin) 426.65 490.78 505.58 620.30 641.20 674.26 803.28 832.31 925.76 995.90 1068.77 1148.73 1195.63 1241.31 1267.98 1298.27 1365.58 1397.92 1416.99 1508.07 1536.62 1560.55 1588.41 1627.82 1655.27 1664.45 1726.43 1779.42 1792.60 1820.27 1825.22 1831.40 1861.99 1948.28 2144.03 2204.68 2357.83 2373.84 3817.05 3820.42 3913.43 3934.06 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644794D-46 -46.190579 -106.357739 Total V=0 0.153493D+17 16.186088 37.269846 Vib (Bot) 0.844744D-60 -60.073275 -138.323828 Vib (Bot) 1 0.448568D+01 0.651828 1.500889 Vib (Bot) 2 0.176810D+01 0.247507 0.569905 Vib (Bot) 3 0.137937D+01 0.139682 0.321629 Vib (Bot) 4 0.829663D+00 -0.081098 -0.186735 Vib (Bot) 5 0.713347D+00 -0.146699 -0.337787 Vib (Bot) 6 0.642572D+00 -0.192078 -0.442277 Vib (Bot) 7 0.543972D+00 -0.264423 -0.608857 Vib (Bot) 8 0.524568D+00 -0.280198 -0.645180 Vib (Bot) 9 0.403791D+00 -0.393843 -0.906857 Vib (Bot) 10 0.386149D+00 -0.413245 -0.951532 Vib (Bot) 11 0.360343D+00 -0.443284 -1.020699 Vib (Bot) 12 0.278837D+00 -0.554649 -1.277127 Vib (Bot) 13 0.263814D+00 -0.578703 -1.332512 Vib (V=0) 0.201091D+03 2.303393 5.303757 Vib (V=0) 1 0.501346D+01 0.700137 1.612126 Vib (V=0) 2 0.233744D+01 0.368740 0.849055 Vib (V=0) 3 0.196720D+01 0.293848 0.676610 Vib (V=0) 4 0.146868D+01 0.166927 0.384364 Vib (V=0) 5 0.137113D+01 0.137078 0.315634 Vib (V=0) 6 0.131419D+01 0.118657 0.273217 Vib (V=0) 7 0.123885D+01 0.093020 0.214187 Vib (V=0) 8 0.122469D+01 0.088025 0.202685 Vib (V=0) 9 0.114269D+01 0.057928 0.133383 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111632D+01 0.047788 0.110035 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891624D+06 5.950182 13.700799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005594 -0.000004987 0.000001134 2 6 -0.000001475 -0.000003556 -0.000002208 3 6 -0.000017102 0.000002193 0.000000048 4 6 0.000001234 0.000002258 0.000004254 5 6 -0.000003626 -0.000007755 -0.000001572 6 6 -0.000000203 0.000009434 -0.000000506 7 1 -0.000004208 0.000001859 0.000000357 8 1 -0.000000672 0.000001426 -0.000000473 9 1 0.000000101 0.000000341 0.000000501 10 6 0.000024748 0.000000138 -0.000010561 11 6 0.000005143 0.000006743 -0.000012502 12 1 0.000000398 0.000001433 0.000001147 13 1 0.000000443 -0.000001015 0.000000738 14 1 0.000004064 -0.000003513 0.000008466 15 16 -0.000005565 -0.000007907 0.000002168 16 8 0.000001681 -0.000000058 0.000000780 17 8 -0.000004462 0.000002832 0.000008231 18 1 -0.000003921 0.000002984 0.000003395 19 1 -0.000002172 -0.000002849 -0.000003396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024748 RMS 0.000005780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012745 RMS 0.000002553 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38442 0.40295 Eigenvalues --- 0.48161 0.49195 0.52694 0.53119 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 60.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63826 0.00000 0.00000 -0.00002 -0.00002 2.63825 R2 2.64467 0.00000 0.00000 0.00002 0.00002 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66179 0.00000 0.00000 -0.00002 -0.00002 2.66178 R7 2.83883 0.00001 0.00000 0.00005 0.00005 2.83888 R8 2.65588 0.00000 0.00000 0.00001 0.00001 2.65590 R9 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R10 2.63727 0.00000 0.00000 -0.00002 -0.00002 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R14 2.70759 -0.00001 0.00000 -0.00004 -0.00004 2.70755 R15 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R16 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 R17 3.47988 -0.00001 0.00000 -0.00004 -0.00004 3.47985 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 R20 3.17316 -0.00001 0.00000 -0.00002 -0.00002 3.17314 A1 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A3 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A4 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A5 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A6 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A7 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A8 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A9 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A12 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A13 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A14 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A15 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A16 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09282 0.00000 0.00000 -0.00002 -0.00002 2.09280 A18 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A19 1.97789 0.00000 0.00000 -0.00002 -0.00002 1.97787 A20 1.90105 0.00000 0.00000 0.00001 0.00001 1.90105 A21 1.96484 0.00000 0.00000 -0.00008 -0.00008 1.96476 A22 1.79463 0.00000 0.00000 0.00003 0.00003 1.79466 A23 1.90218 0.00000 0.00000 0.00006 0.00006 1.90223 A24 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A25 1.91820 0.00000 0.00000 -0.00004 -0.00004 1.91816 A26 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A27 1.96188 0.00000 0.00000 -0.00004 -0.00004 1.96184 A28 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A29 1.82822 0.00000 0.00000 0.00008 0.00008 1.82830 A30 1.87178 0.00000 0.00000 0.00002 0.00002 1.87180 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77644 0.00000 0.00000 0.00001 0.00001 1.77646 A33 1.91207 0.00000 0.00000 -0.00002 -0.00002 1.91205 A34 2.08411 0.00000 0.00000 0.00003 0.00003 2.08414 D1 0.01330 0.00000 0.00000 -0.00001 -0.00001 0.01328 D2 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D3 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13424 D4 0.00961 0.00000 0.00000 -0.00003 -0.00003 0.00957 D5 -0.01091 0.00000 0.00000 0.00004 0.00004 -0.01087 D6 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D7 3.13661 0.00000 0.00000 0.00004 0.00004 3.13665 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D10 -3.10245 0.00000 0.00000 -0.00007 -0.00007 -3.10252 D11 3.13888 0.00000 0.00000 -0.00002 -0.00002 3.13886 D12 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D13 -0.01463 0.00000 0.00000 0.00007 0.00007 -0.01456 D14 3.09577 0.00000 0.00000 0.00010 0.00010 3.09587 D15 3.08795 0.00000 0.00000 0.00010 0.00010 3.08805 D16 -0.08484 0.00000 0.00000 0.00013 0.00013 -0.08471 D17 0.27644 0.00000 0.00000 -0.00007 -0.00007 0.27637 D18 2.26240 0.00000 0.00000 -0.00003 -0.00003 2.26237 D19 -1.89236 0.00000 0.00000 -0.00006 -0.00006 -1.89243 D20 -2.82587 0.00000 0.00000 -0.00010 -0.00010 -2.82597 D21 -0.83991 0.00000 0.00000 -0.00007 -0.00007 -0.83997 D22 1.28852 0.00000 0.00000 -0.00010 -0.00010 1.28842 D23 0.01704 0.00000 0.00000 -0.00004 -0.00004 0.01700 D24 -3.13327 0.00000 0.00000 -0.00006 -0.00006 -3.13333 D25 -3.09349 0.00000 0.00000 -0.00008 -0.00008 -3.09356 D26 0.03939 0.00000 0.00000 -0.00009 -0.00009 0.03930 D27 -1.41798 0.00000 0.00000 -0.00002 -0.00002 -1.41800 D28 0.70806 0.00000 0.00000 -0.00007 -0.00007 0.70799 D29 2.83639 0.00000 0.00000 -0.00006 -0.00006 2.83632 D30 1.69216 0.00000 0.00000 0.00002 0.00002 1.69218 D31 -2.46499 0.00000 0.00000 -0.00003 -0.00003 -2.46502 D32 -0.33666 0.00000 0.00000 -0.00003 -0.00003 -0.33669 D33 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D34 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D35 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D36 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D37 1.10376 0.00000 0.00000 -0.00007 -0.00007 1.10369 D38 -3.07657 0.00000 0.00000 -0.00007 -0.00007 -3.07664 D39 -1.05443 0.00000 0.00000 0.00002 0.00002 -1.05441 D40 -2.39846 0.00000 0.00000 -0.00004 -0.00004 -2.39850 D41 -0.41582 0.00000 0.00000 -0.00005 -0.00005 -0.41587 D42 -0.25963 0.00000 0.00000 -0.00010 -0.00010 -0.25973 D43 1.72301 0.00000 0.00000 -0.00012 -0.00012 1.72290 D44 1.70702 0.00000 0.00000 -0.00001 -0.00001 1.70701 D45 -2.59352 0.00000 0.00000 -0.00003 -0.00003 -2.59354 D46 -0.46577 0.00000 0.00000 0.00010 0.00010 -0.46567 D47 1.43325 0.00000 0.00000 0.00011 0.00011 1.43336 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.939401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9002 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0468 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2321 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.828 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9398 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0392 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7137 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2088 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5447 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1259 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2983 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.96 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7399 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2148 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9097 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8755 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.325 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.922 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5771 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.8245 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9867 -DE/DX = 0.0 ! ! A24 A(17,10,18) 109.7378 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9049 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.512 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4076 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5832 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7491 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2451 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.2399 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7828 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7618 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1098 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.578 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5503 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.46 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7147 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0269 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7573 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8447 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1142 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3746 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9266 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8388 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.626 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4243 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9103 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1231 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8266 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9763 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.523 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2438 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2568 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2443 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5687 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5129 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9536 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2334 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2892 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2492 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7509 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.164 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2408 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2744 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -60.4141 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4219 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8248 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8756 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7215 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 97.8053 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -148.5976 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.6867 -DE/DX = 0.0 ! ! 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:39:00 2017.