Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7632. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.39025 -1.49738 0.00026 C -3.01745 -1.49738 0.00026 C -2.29551 -0.27226 0.00026 C -3.01338 0.9516 0.00063 C -4.4348 0.92223 0.00079 C -5.1063 -0.27574 0.0005 H -0.77308 -0.91736 -0.24918 H -4.95098 -2.44373 0.00018 H -2.45266 -2.4417 0.00004 C -0.76714 -0.18042 0.52657 C -2.18431 2.23883 -0.52558 H -4.98204 1.87669 0.00087 H -6.20594 -0.30211 0.0006 H -2.82941 2.59424 0.25058 S -0.91777 2.1764 0.00048 O -0.55585 2.66758 1.06849 O -0.20176 0.95451 0.00002 H -0.11135 -0.52992 1.29643 H -2.1683 2.98215 -1.29508 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) 1.6191 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.619 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) 1.23 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) 121.8786 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.3783 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.2536 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.8999 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) 73.7408 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.1168 estimate D2E/DX2 ! ! A21 A(3,10,18) 142.553 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) 73.7152 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.1631 estimate D2E/DX2 ! ! A27 A(4,11,19) 142.535 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) 125.8747 estimate D2E/DX2 ! ! A32 A(11,15,17) 120.3669 estimate D2E/DX2 ! ! A33 A(16,15,17) 101.3065 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) 157.4924 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -22.5211 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -158.9395 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -158.9065 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 42.1636 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 56.6366 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 159.7174 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -41.0225 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -145.1094 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -42.0286 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 117.2315 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) 157.4767 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -22.5071 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -145.0258 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -41.9754 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 117.3595 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 56.6661 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 159.7164 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -40.9487 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) 44.4934 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) -90.2445 estimate D2E/DX2 ! ! D41 D(4,11,15,17) 44.5181 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -12.2513 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 122.5114 estimate D2E/DX2 ! ! D44 D(19,11,15,16) 102.7315 estimate D2E/DX2 ! ! D45 D(19,11,15,17) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -52.77 estimate D2E/DX2 ! ! D47 D(16,15,17,10) 91.3051 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390252 -1.497382 0.000263 2 6 0 -3.017451 -1.497382 0.000263 3 6 0 -2.295513 -0.272261 0.000263 4 6 0 -3.013383 0.951605 0.000633 5 6 0 -4.434799 0.922232 0.000787 6 6 0 -5.106304 -0.275743 0.000497 7 1 0 -0.773079 -0.917358 -0.249184 8 1 0 -4.950983 -2.443728 0.000183 9 1 0 -2.452662 -2.441704 0.000035 10 6 0 -0.767137 -0.180421 0.526566 11 6 0 -2.184308 2.238834 -0.525583 12 1 0 -4.982040 1.876688 0.000869 13 1 0 -6.205941 -0.302110 0.000599 14 1 0 -2.829412 2.594245 0.250576 15 16 0 -0.917772 2.176399 0.000475 16 8 0 -0.555851 2.667582 1.068488 17 8 0 -0.201760 0.954507 0.000016 18 1 0 -0.111347 -0.529919 1.296430 19 1 0 -2.168297 2.982147 -1.295082 --------------------------------------------------------------------- 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 3.671865 2.331493 1.672178 2.928206 4.105456 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 3.890803 2.659943 1.619063 2.569769 3.865752 11 C 4.370585 3.863930 2.567972 1.619021 2.659928 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 4.386376 4.103587 2.926527 1.671701 2.331371 15 S 5.055174 4.231468 2.809645 2.427284 3.733954 16 O 5.761134 4.954544 3.579135 3.181879 4.385484 17 O 4.853373 3.733614 2.426677 2.811625 4.233162 18 H 4.574393 3.325880 2.552846 3.506539 4.741273 19 H 5.165384 4.739743 3.505036 2.552675 3.325592 6 7 8 9 10 6 C 0.000000 7 H 4.387579 0.000000 8 H 2.173542 4.454983 0.000000 9 H 3.425376 2.281829 2.498322 0.000000 10 C 4.371980 1.070000 4.785834 2.869082 0.000000 11 C 3.890748 3.468358 5.464184 4.717597 2.994693 12 H 2.156015 5.058119 4.320528 5.004624 4.719477 13 H 1.099953 5.473291 2.482226 4.320297 5.465532 14 H 3.672004 4.099953 5.472197 5.056233 3.468129 15 S 4.853535 3.107185 6.132892 4.866494 2.419517 16 O 5.523621 3.825604 6.825244 5.553764 2.906792 17 O 5.056488 1.972912 5.839788 4.074409 1.372941 18 H 5.166590 1.725376 5.363302 3.288970 1.070000 19 H 4.574305 4.271613 6.233874 5.583579 3.909411 11 12 13 14 15 11 C 0.000000 12 H 2.869775 0.000000 13 H 4.786105 2.499019 0.000000 14 H 1.070000 2.282773 4.455593 0.000000 15 S 1.372861 4.075304 5.840183 1.972691 0.000000 16 O 2.318784 4.621307 6.471706 2.417320 1.230000 17 O 2.419968 4.868418 6.134271 3.107422 1.416225 18 H 3.909334 5.585149 6.234995 4.271075 3.107085 19 H 1.070000 3.289177 5.363554 1.725283 1.972691 16 17 18 19 16 O 0.000000 17 O 2.049790 0.000000 18 H 3.236287 1.972912 0.000000 19 H 2.878437 3.107390 4.825100 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 3.086715 0.484003 0.046788 2 6 0 1.999872 1.309781 -0.099655 3 6 0 0.683675 0.772338 -0.129611 4 6 0 0.508111 -0.630159 -0.005656 5 6 0 1.651286 -1.461868 0.144998 6 6 0 2.911074 -0.915647 0.170328 7 1 0 -0.114194 2.176025 -0.564633 8 1 0 4.105847 0.897298 0.070175 9 1 0 2.126711 2.398488 -0.196402 10 6 0 -0.614528 1.668984 0.233787 11 6 0 -0.898291 -1.202538 -0.567479 12 1 0 1.504404 -2.548071 0.240117 13 1 0 3.797673 -1.556186 0.286720 14 1 0 -0.651323 -1.798555 0.286144 15 16 0 -1.895410 -0.341056 -0.182318 16 8 0 -2.546176 -0.411210 0.859067 17 8 0 -1.719570 1.058749 -0.306087 18 1 0 -0.968638 2.413992 0.915306 19 1 0 -1.315431 -1.855762 -1.305173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5005861 0.7780255 0.6272209 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 351.0585748614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377215857427 A.U. after 25 cycles NFock= 24 Conv=0.59D-08 -V/T= 1.0107 ********************************************************************** 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 -- -1.34190 -1.14500 -1.12004 -1.08236 -0.99333 Alpha occ. eigenvalues -- -0.95348 -0.89270 -0.81043 -0.79314 -0.69435 Alpha occ. eigenvalues -- -0.66310 -0.64427 -0.62185 -0.58426 -0.56916 Alpha occ. eigenvalues -- -0.56726 -0.54377 -0.53031 -0.50406 -0.50016 Alpha occ. eigenvalues -- -0.48326 -0.46337 -0.45983 -0.43343 -0.40520 Alpha occ. eigenvalues -- -0.38232 -0.37078 -0.33831 -0.21380 Alpha virt. eigenvalues -- -0.01855 -0.00726 0.04942 0.06551 0.07371 Alpha virt. eigenvalues -- 0.09904 0.10416 0.14129 0.15036 0.15116 Alpha virt. eigenvalues -- 0.16063 0.16299 0.17129 0.17533 0.17995 Alpha virt. eigenvalues -- 0.18856 0.19291 0.20548 0.20602 0.21107 Alpha virt. eigenvalues -- 0.21171 0.21954 0.23668 0.42592 0.43816 Alpha virt. eigenvalues -- 0.45431 0.46173 0.50388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.199966 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.969107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.014873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156599 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 0.853674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838105 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.243239 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.828278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847741 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 0.845291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.729301 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.570423 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.749913 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.498409 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802591 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 0.735142 Mulliken charges: 1 1 C -0.108336 2 C -0.199966 3 C 0.030893 4 C -0.014873 5 C -0.160506 6 C -0.156599 7 H 0.146326 8 H 0.151495 9 H 0.161895 10 C -0.243239 11 C -0.828278 12 H 0.152259 13 H 0.154709 14 H 0.270699 15 S 1.429577 16 O -0.749913 17 O -0.498409 18 H 0.197409 19 H 0.264858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043159 2 C -0.038071 3 C 0.030893 4 C -0.014873 5 C -0.008247 6 C -0.001890 10 C 0.100496 11 C -0.292722 15 S 1.429577 16 O -0.749913 17 O -0.498409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7496 Y= -1.5293 Z= -1.7399 Tot= 5.2844 N-N= 3.510585748614D+02 E-N=-6.279906025968D+02 KE=-3.516167269513D+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 -0.017725515 0.001079853 -0.004532855 2 6 0.025132171 0.005013203 0.002340567 3 6 -0.016057367 0.031223385 0.083081431 4 6 -0.016371213 -0.043693479 -0.071912852 5 6 0.015728162 0.019145152 -0.005599817 6 6 -0.008701418 -0.015527235 0.004317298 7 1 0.055809461 -0.041907679 -0.028529762 8 1 0.002528859 0.004037725 -0.000394206 9 1 -0.002954416 0.003890100 0.001010773 10 6 -0.049203418 -0.071056377 -0.048155266 11 6 -0.347489014 -0.037335212 -0.064208656 12 1 0.001530040 -0.004985677 -0.001028162 13 1 0.005078804 0.000254017 0.000885044 14 1 -0.042872910 0.067730472 0.032121812 15 16 0.278710248 0.064388762 -0.172347903 16 8 0.073825835 0.184126799 0.333448001 17 8 0.093356502 -0.163981413 -0.041072982 18 1 -0.021087340 0.000081926 0.023972831 19 1 -0.029237470 -0.002484322 -0.043395298 ------------------------------------------------------------------- Cartesian Forces: Max 0.347489014 RMS 0.090794470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.416601681 RMS 0.066220694 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 --- 0.00889 0.01196 0.01606 0.01967 0.02006 Eigenvalues --- 0.02064 0.02130 0.02159 0.02197 0.02292 Eigenvalues --- 0.02945 0.03324 0.05328 0.06770 0.07292 Eigenvalues --- 0.08280 0.10824 0.11064 0.14808 0.15230 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17957 Eigenvalues --- 0.18618 0.21771 0.22000 0.22380 0.22453 Eigenvalues --- 0.22915 0.23217 0.23661 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.36735 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39821 0.41905 0.42672 Eigenvalues --- 0.48415 0.48678 0.49766 1.06345 1.33357 Eigenvalues --- 3.35688 RFO step: Lambda=-2.98025975D-01 EMin= 8.88782486D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.04804475 RMS(Int)= 0.00171093 Iteration 2 RMS(Cart)= 0.00207154 RMS(Int)= 0.00074530 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00074529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00968 0.00000 0.00792 0.00799 2.60221 R2 2.67590 -0.01402 0.00000 -0.00826 -0.00806 2.66784 R3 2.07869 -0.00476 0.00000 -0.00445 -0.00445 2.07424 R4 2.68721 -0.00721 0.00000 -0.00827 -0.00840 2.67882 R5 2.07933 -0.00486 0.00000 -0.00454 -0.00454 2.07479 R6 2.68127 0.02523 0.00000 0.00141 0.00035 2.68162 R7 3.05959 0.00767 0.00000 -0.01679 -0.01752 3.04207 R8 2.68666 -0.00836 0.00000 -0.00767 -0.00774 2.67892 R9 3.05951 0.01139 0.00000 0.01343 0.01328 3.07278 R10 2.59524 0.00644 0.00000 0.00690 0.00703 2.60226 R11 2.07909 -0.00509 0.00000 -0.00475 -0.00475 2.07434 R12 2.07861 -0.00508 0.00000 -0.00475 -0.00475 2.07386 R13 2.02201 0.04924 0.00000 0.04358 0.04358 2.06558 R14 2.59448 0.07482 0.00000 0.05718 0.05742 2.65190 R15 2.02201 0.00430 0.00000 0.00380 0.00380 2.02581 R16 2.02201 0.07165 0.00000 0.06341 0.06341 2.08542 R17 2.59433 0.41660 0.00000 0.15321 0.15395 2.74829 R18 2.02201 0.02904 0.00000 0.02571 0.02571 2.04771 R19 2.32436 0.38479 0.00000 0.06246 0.06246 2.38682 R20 2.67628 0.22393 0.00000 0.10136 0.10221 2.77849 A1 2.10096 -0.00084 0.00000 -0.00217 -0.00219 2.09877 A2 2.10570 0.00030 0.00000 0.00092 0.00094 2.10663 A3 2.07652 0.00054 0.00000 0.00124 0.00125 2.07778 A4 2.10330 0.01253 0.00000 0.00545 0.00510 2.10839 A5 2.10981 -0.00683 0.00000 -0.00345 -0.00328 2.10653 A6 2.07008 -0.00570 0.00000 -0.00200 -0.00183 2.06825 A7 2.07862 -0.01573 0.00000 -0.00432 -0.00385 2.07476 A8 2.12718 -0.05148 0.00000 -0.02321 -0.02227 2.10492 A9 2.01373 0.07152 0.00000 0.03502 0.03330 2.04703 A10 2.08061 0.00102 0.00000 0.00113 0.00125 2.08187 A11 2.01155 0.02611 0.00000 0.01412 0.01367 2.02522 A12 2.12755 -0.02619 0.00000 -0.01269 -0.01239 2.11517 A13 2.10235 0.00711 0.00000 0.00359 0.00333 2.10569 A14 2.07073 -0.00236 0.00000 -0.00024 -0.00012 2.07061 A15 2.11010 -0.00475 0.00000 -0.00334 -0.00322 2.10688 A16 2.10053 -0.00408 0.00000 -0.00368 -0.00365 2.09688 A17 2.07699 0.00218 0.00000 0.00202 0.00200 2.07899 A18 2.10566 0.00190 0.00000 0.00166 0.00165 2.10731 A19 1.28702 0.04585 0.00000 0.07696 0.07830 1.36532 A20 1.88699 0.02938 0.00000 0.00988 0.00954 1.89654 A21 2.48802 -0.03938 0.00000 -0.04133 -0.04200 2.44602 A22 1.86875 -0.00497 0.00000 -0.00836 -0.00918 1.85957 A23 1.87557 -0.02381 0.00000 -0.03285 -0.03158 1.84400 A24 1.86875 0.00301 0.00000 0.01652 0.01578 1.88453 A25 1.28657 0.03679 0.00000 0.04851 0.04853 1.33510 A26 1.88780 0.00541 0.00000 0.03429 0.03515 1.92296 A27 2.48771 -0.04850 0.00000 -0.07589 -0.07634 2.41136 A28 1.86853 0.00280 0.00000 0.01063 0.00993 1.87847 A29 1.87543 -0.02680 0.00000 -0.03326 -0.03205 1.84337 A30 1.86853 0.03580 0.00000 0.03060 0.02936 1.89790 A31 2.19693 -0.03279 0.00000 -0.04789 -0.04758 2.14935 A32 2.10080 -0.10875 0.00000 -0.07983 -0.07960 2.02120 A33 1.76813 0.10257 0.00000 0.09305 0.09098 1.85911 A34 2.10005 0.00324 0.00000 0.03522 0.03707 2.13712 D1 -0.00019 0.00332 0.00000 0.00226 0.00208 0.00189 D2 -3.14154 0.00786 0.00000 0.00791 0.00753 -3.13401 D3 3.14151 -0.00004 0.00000 -0.00067 -0.00066 3.14085 D4 0.00016 0.00449 0.00000 0.00498 0.00479 0.00495 D5 -0.00005 -0.00045 0.00000 0.00031 0.00042 0.00037 D6 -3.14148 -0.00094 0.00000 -0.00028 -0.00017 3.14153 D7 3.14144 0.00287 0.00000 0.00319 0.00311 -3.13864 D8 0.00001 0.00238 0.00000 0.00261 0.00252 0.00252 D9 0.00030 -0.00267 0.00000 -0.00100 -0.00097 -0.00067 D10 2.74876 0.02602 0.00000 0.02897 0.02797 2.77673 D11 -3.14153 -0.00711 0.00000 -0.00653 -0.00630 3.13536 D12 -0.39307 0.02159 0.00000 0.02345 0.02264 -0.37043 D13 -0.00017 -0.00079 0.00000 -0.00273 -0.00256 -0.00273 D14 -2.77402 0.00218 0.00000 -0.00713 -0.00709 -2.78111 D15 -2.77344 -0.00204 0.00000 -0.01864 -0.01867 -2.79212 D16 0.73589 0.00093 0.00000 -0.02304 -0.02321 0.71269 D17 0.98850 0.00592 0.00000 0.00739 0.00667 0.99516 D18 2.78759 0.00630 0.00000 0.01682 0.01728 2.80487 D19 -0.71598 -0.01810 0.00000 -0.04172 -0.04106 -0.75704 D20 -2.53264 0.01650 0.00000 0.02864 0.02761 -2.50503 D21 -0.73354 0.01688 0.00000 0.03807 0.03822 -0.69532 D22 2.04607 -0.00753 0.00000 -0.02048 -0.02012 2.02596 D23 -0.00007 0.00364 0.00000 0.00531 0.00508 0.00501 D24 -3.14138 -0.00120 0.00000 -0.00094 -0.00098 3.14083 D25 2.74849 0.01231 0.00000 0.01608 0.01570 2.76419 D26 -0.39282 0.00747 0.00000 0.00983 0.00965 -0.38318 D27 -2.53118 -0.00555 0.00000 -0.00592 -0.00656 -2.53773 D28 -0.73261 0.00616 0.00000 0.01089 0.01171 -0.72090 D29 2.04831 -0.01419 0.00000 -0.02218 -0.02102 2.02729 D30 0.98901 -0.00919 0.00000 -0.01386 -0.01448 0.97453 D31 2.78758 0.00251 0.00000 0.00296 0.00378 2.79136 D32 -0.71469 -0.01784 0.00000 -0.03012 -0.02895 -0.74364 D33 0.00018 -0.00306 0.00000 -0.00412 -0.00402 -0.00384 D34 -3.14158 -0.00256 0.00000 -0.00352 -0.00342 3.13819 D35 3.14149 0.00190 0.00000 0.00228 0.00216 -3.13954 D36 -0.00027 0.00239 0.00000 0.00287 0.00277 0.00249 D37 0.77656 -0.00610 0.00000 -0.01935 -0.02125 0.75531 D38 2.13814 0.04927 0.00000 0.06394 0.06333 2.20147 D39 -2.13784 0.02090 0.00000 0.03005 0.03006 -2.10779 D40 -1.57506 -0.01573 0.00000 -0.02842 -0.03033 -1.60539 D41 0.77699 -0.03765 0.00000 -0.04617 -0.04588 0.73110 D42 -0.21382 0.02610 0.00000 0.03522 0.03445 -0.17938 D43 2.13823 0.00417 0.00000 0.01747 0.01889 2.15712 D44 1.79300 0.01382 0.00000 0.01677 0.01661 1.80961 D45 -2.13813 -0.00810 0.00000 -0.00098 0.00105 -2.13708 D46 -0.92101 0.05395 0.00000 0.05774 0.05778 -0.86323 D47 1.59357 0.00615 0.00000 0.00641 0.00380 1.59737 Item Value Threshold Converged? Maximum Force 0.416602 0.000450 NO RMS Force 0.066221 0.000300 NO Maximum Displacement 0.253607 0.001800 NO RMS Displacement 0.047756 0.001200 NO Predicted change in Energy=-1.408168D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398285 -1.500055 0.004487 2 6 0 -3.021269 -1.497028 0.009942 3 6 0 -2.298042 -0.277830 0.009252 4 6 0 -3.017151 0.945499 0.001996 5 6 0 -4.434446 0.916624 -0.007720 6 6 0 -5.112160 -0.282117 -0.004206 7 1 0 -0.719713 -0.976362 -0.289269 8 1 0 -4.956626 -2.445079 0.004332 9 1 0 -2.458726 -2.439894 0.009554 10 6 0 -0.768669 -0.231911 0.509591 11 6 0 -2.197941 2.251938 -0.513891 12 1 0 -4.980019 1.869123 -0.012533 13 1 0 -6.209326 -0.306234 -0.008509 14 1 0 -2.860644 2.656428 0.270359 15 16 0 -0.844319 2.237408 0.017685 16 8 0 -0.521458 2.801785 1.100524 17 8 0 -0.166905 0.932479 0.008195 18 1 0 -0.148739 -0.611798 1.297362 19 1 0 -2.243857 2.963248 -1.330056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377031 0.000000 3 C 2.429995 1.417569 0.000000 4 C 2.808607 2.442544 1.419051 0.000000 5 C 2.416981 2.796980 2.447698 1.417622 0.000000 6 C 1.411760 2.418271 2.814153 2.428197 1.377058 7 H 3.727256 2.378609 1.751623 3.009419 4.178744 8 H 1.097640 2.155096 3.430023 3.906096 3.402038 9 H 2.155275 1.097930 2.168026 3.431149 3.894865 10 C 3.877813 2.631421 1.609792 2.588362 3.876165 11 C 4.380375 3.873889 2.585232 1.626046 2.653531 12 H 3.419074 3.894635 3.435532 2.169365 1.097692 13 H 2.169158 3.403240 3.911427 3.428837 2.155361 14 H 4.439750 4.164711 2.999094 1.738905 2.362434 15 S 5.157469 4.322636 2.905135 2.527939 3.825458 16 O 5.893804 5.090994 3.719027 3.298643 4.482579 17 O 4.880760 3.748320 2.450836 2.850282 4.267599 18 H 4.529809 3.269940 2.527898 3.511543 4.733560 19 H 5.132606 4.721655 3.507317 2.538435 3.276571 6 7 8 9 10 6 C 0.000000 7 H 4.456100 0.000000 8 H 2.168564 4.493859 0.000000 9 H 3.420073 2.292463 2.497911 0.000000 10 C 4.374062 1.093060 4.763652 2.825158 0.000000 11 C 3.895367 3.557742 5.471825 4.728138 3.042998 12 H 2.155311 5.130650 4.314298 4.992498 4.735232 13 H 1.097439 5.537485 2.478725 4.315070 5.465775 14 H 3.712109 4.253696 5.521710 5.118794 3.574366 15 S 4.956103 3.230799 6.231929 4.948083 2.518974 16 O 5.639630 4.030536 6.957150 5.693718 3.100585 17 O 5.092243 2.009417 5.860831 4.077419 1.403325 18 H 5.141820 1.725200 5.305528 3.215031 1.072013 19 H 4.529617 4.350491 6.195943 5.570877 3.971085 11 12 13 14 15 11 C 0.000000 12 H 2.852695 0.000000 13 H 4.784439 2.498677 0.000000 14 H 1.103556 2.278514 4.479821 0.000000 15 S 1.454330 4.152176 5.937516 2.074847 0.000000 16 O 2.391498 4.689086 6.575833 2.486383 1.263052 17 O 2.477630 4.903447 6.168106 3.208887 1.470312 18 H 3.959905 5.586776 6.207204 4.369264 3.199903 19 H 1.083603 3.227934 5.306688 1.742381 2.074116 16 17 18 19 16 O 0.000000 17 O 2.193899 0.000000 18 H 3.439508 2.011734 0.000000 19 H 2.983362 3.198229 4.906506 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 3.121433 0.451647 0.063593 2 6 0 2.038201 1.290311 -0.075922 3 6 0 0.719411 0.772020 -0.116759 4 6 0 0.530792 -0.630539 -0.012096 5 6 0 1.661844 -1.473819 0.126662 6 6 0 2.932120 -0.943601 0.166117 7 1 0 -0.069954 2.259039 -0.600354 8 1 0 4.141934 0.854693 0.094324 9 1 0 2.177449 2.375855 -0.163408 10 6 0 -0.541954 1.713510 0.220861 11 6 0 -0.883672 -1.204286 -0.572570 12 1 0 1.503677 -2.557046 0.207476 13 1 0 3.808575 -1.594735 0.276681 14 1 0 -0.663479 -1.858145 0.288719 15 16 0 -1.971852 -0.319745 -0.187176 16 8 0 -2.643233 -0.471550 0.871835 17 8 0 -1.699147 1.120120 -0.306504 18 1 0 -0.845701 2.460345 0.927392 19 1 0 -1.232876 -1.864112 -1.357988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4313197 0.7515506 0.6063425 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 347.4355302239 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005200 0.001369 0.004980 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226932958053 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0065 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 -0.014923940 0.000996902 -0.004592613 2 6 0.021988941 0.004145067 0.002462847 3 6 -0.004724497 0.027846575 0.078773848 4 6 0.005589728 -0.023129127 -0.075031984 5 6 0.014712627 0.018384615 -0.003663692 6 6 -0.006731253 -0.013497148 0.004558860 7 1 0.046719323 -0.025502057 -0.018358709 8 1 0.002279158 0.002925183 -0.000421753 9 1 -0.002550709 0.002559757 0.001186684 10 6 -0.042497605 -0.041332401 -0.065626292 11 6 -0.265624326 -0.044686621 -0.004975251 12 1 0.000763284 -0.003803937 -0.001325075 13 1 0.003855228 0.000591707 0.000687267 14 1 -0.022952710 0.052710601 0.014960815 15 16 0.213646552 0.031158066 -0.161015275 16 8 0.046815018 0.140420266 0.252138276 17 8 0.046660888 -0.119776492 -0.011689281 18 1 -0.020932314 0.002940241 0.021064035 19 1 -0.022093392 -0.012951198 -0.029132708 ------------------------------------------------------------------- Cartesian Forces: Max 0.265624326 RMS 0.069963165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.290874647 RMS 0.047226524 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= -1.50D-01 DEPred=-1.41D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0064D+00 Trust test= 1.07D+00 RLast= 3.35D-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)= 0.08977943 RMS(Int)= 0.01172275 Iteration 2 RMS(Cart)= 0.01224187 RMS(Int)= 0.00453191 Iteration 3 RMS(Cart)= 0.00015472 RMS(Int)= 0.00453102 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00453102 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00453102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60221 0.00850 0.01599 0.00000 0.01644 2.61865 R2 2.66784 -0.00981 -0.01613 0.00000 -0.01503 2.65281 R3 2.07424 -0.00368 -0.00890 0.00000 -0.00890 2.06534 R4 2.67882 -0.00706 -0.01679 0.00000 -0.01742 2.66139 R5 2.07479 -0.00351 -0.00908 0.00000 -0.00908 2.06571 R6 2.68162 0.00885 0.00069 0.00000 -0.00476 2.67685 R7 3.04207 -0.01190 -0.03504 0.00000 -0.03872 3.00335 R8 2.67892 -0.00865 -0.01549 0.00000 -0.01591 2.66301 R9 3.07278 -0.01751 0.02655 0.00000 0.02520 3.09798 R10 2.60226 0.00695 0.01405 0.00000 0.01469 2.61695 R11 2.07434 -0.00367 -0.00951 0.00000 -0.00951 2.06483 R12 2.07386 -0.00387 -0.00950 0.00000 -0.00950 2.06436 R13 2.06558 0.03288 0.08716 0.00000 0.08716 2.15274 R14 2.65190 0.03303 0.11484 0.00000 0.11635 2.76825 R15 2.02581 0.00233 0.00761 0.00000 0.00761 2.03342 R16 2.08542 0.04374 0.12682 0.00000 0.12682 2.21224 R17 2.74829 0.29021 0.30791 0.00000 0.31135 3.05964 R18 2.04771 0.01438 0.05141 0.00000 0.05141 2.09913 R19 2.38682 0.29087 0.12492 0.00000 0.12492 2.51174 R20 2.77849 0.14537 0.20442 0.00000 0.20849 2.98698 A1 2.09877 -0.00150 -0.00438 0.00000 -0.00445 2.09432 A2 2.10663 0.00026 0.00187 0.00000 0.00189 2.10853 A3 2.07778 0.00123 0.00251 0.00000 0.00254 2.08031 A4 2.10839 0.00685 0.01019 0.00000 0.00833 2.11672 A5 2.10653 -0.00437 -0.00656 0.00000 -0.00563 2.10090 A6 2.06825 -0.00249 -0.00366 0.00000 -0.00279 2.06547 A7 2.07476 -0.00796 -0.00771 0.00000 -0.00542 2.06934 A8 2.10492 -0.03370 -0.04454 0.00000 -0.03910 2.06582 A9 2.04703 0.04480 0.06660 0.00000 0.05703 2.10406 A10 2.08187 0.00217 0.00251 0.00000 0.00339 2.08526 A11 2.02522 0.01972 0.02734 0.00000 0.02429 2.04951 A12 2.11517 -0.02037 -0.02478 0.00000 -0.02273 2.09243 A13 2.10569 0.00353 0.00667 0.00000 0.00525 2.11094 A14 2.07061 -0.00048 -0.00025 0.00000 0.00041 2.07102 A15 2.10688 -0.00307 -0.00645 0.00000 -0.00577 2.10111 A16 2.09688 -0.00310 -0.00730 0.00000 -0.00717 2.08971 A17 2.07899 0.00207 0.00401 0.00000 0.00394 2.08293 A18 2.10731 0.00103 0.00329 0.00000 0.00323 2.11054 A19 1.36532 0.04094 0.15661 0.00000 0.16463 1.52996 A20 1.89654 0.02409 0.01908 0.00000 0.01596 1.91250 A21 2.44602 -0.03635 -0.08400 0.00000 -0.08742 2.35860 A22 1.85957 -0.00800 -0.01835 0.00000 -0.02332 1.83625 A23 1.84400 -0.01656 -0.06315 0.00000 -0.05581 1.78818 A24 1.88453 0.00416 0.03156 0.00000 0.02689 1.91142 A25 1.33510 0.03268 0.09705 0.00000 0.09621 1.43131 A26 1.92296 0.00542 0.07031 0.00000 0.07364 1.99660 A27 2.41136 -0.03984 -0.15269 0.00000 -0.15415 2.25722 A28 1.87847 0.00161 0.01987 0.00000 0.01479 1.89326 A29 1.84337 -0.01961 -0.06411 0.00000 -0.05713 1.78624 A30 1.89790 0.02639 0.05873 0.00000 0.05244 1.95034 A31 2.14935 -0.02471 -0.09515 0.00000 -0.09039 2.05897 A32 2.02120 -0.07307 -0.15919 0.00000 -0.15603 1.86518 A33 1.85911 0.06272 0.18196 0.00000 0.16699 2.02611 A34 2.13712 0.00652 0.07414 0.00000 0.08295 2.22007 D1 0.00189 0.00147 0.00416 0.00000 0.00313 0.00502 D2 -3.13401 0.00459 0.01506 0.00000 0.01294 -3.12108 D3 3.14085 -0.00021 -0.00131 0.00000 -0.00125 3.13960 D4 0.00495 0.00291 0.00959 0.00000 0.00855 0.01351 D5 0.00037 0.00027 0.00084 0.00000 0.00145 0.00182 D6 3.14153 -0.00007 -0.00035 0.00000 0.00020 -3.14145 D7 -3.13864 0.00193 0.00623 0.00000 0.00576 -3.13288 D8 0.00252 0.00158 0.00504 0.00000 0.00452 0.00704 D9 -0.00067 -0.00158 -0.00193 0.00000 -0.00165 -0.00232 D10 2.77673 0.01754 0.05595 0.00000 0.05034 2.82708 D11 3.13536 -0.00464 -0.01260 0.00000 -0.01127 3.12408 D12 -0.37043 0.01448 0.04528 0.00000 0.04072 -0.32971 D13 -0.00273 -0.00001 -0.00512 0.00000 -0.00431 -0.00704 D14 -2.78111 -0.00005 -0.01419 0.00000 -0.01421 -2.79532 D15 -2.79212 -0.00263 -0.03735 0.00000 -0.03726 -2.82938 D16 0.71269 -0.00267 -0.04642 0.00000 -0.04716 0.66553 D17 0.99516 0.00563 0.01334 0.00000 0.00861 1.00377 D18 2.80487 0.00609 0.03456 0.00000 0.03701 2.84188 D19 -0.75704 -0.01655 -0.08212 0.00000 -0.07813 -0.83517 D20 -2.50503 0.01412 0.05522 0.00000 0.04858 -2.45644 D21 -0.69532 0.01458 0.07644 0.00000 0.07699 -0.61833 D22 2.02596 -0.00806 -0.04024 0.00000 -0.03816 1.98780 D23 0.00501 0.00174 0.01016 0.00000 0.00898 0.01398 D24 3.14083 -0.00154 -0.00196 0.00000 -0.00209 3.13874 D25 2.76419 0.01062 0.03140 0.00000 0.02931 2.79350 D26 -0.38318 0.00733 0.01929 0.00000 0.01824 -0.36494 D27 -2.53773 -0.00061 -0.01311 0.00000 -0.01745 -2.55518 D28 -0.72090 0.01069 0.02342 0.00000 0.02836 -0.69255 D29 2.02729 -0.00998 -0.04204 0.00000 -0.03487 1.99241 D30 0.97453 -0.00591 -0.02896 0.00000 -0.03329 0.94124 D31 2.79136 0.00539 0.00757 0.00000 0.01251 2.80387 D32 -0.74364 -0.01528 -0.05790 0.00000 -0.05072 -0.79436 D33 -0.00384 -0.00187 -0.00804 0.00000 -0.00751 -0.01135 D34 3.13819 -0.00153 -0.00683 0.00000 -0.00625 3.13194 D35 -3.13954 0.00147 0.00432 0.00000 0.00372 -3.13582 D36 0.00249 0.00181 0.00553 0.00000 0.00498 0.00748 D37 0.75531 -0.00977 -0.04249 0.00000 -0.05432 0.70099 D38 2.20147 0.03847 0.12667 0.00000 0.12212 2.32359 D39 -2.10779 0.01755 0.06011 0.00000 0.05900 -2.04879 D40 -1.60539 -0.01147 -0.06066 0.00000 -0.07227 -1.67766 D41 0.73110 -0.03306 -0.09177 0.00000 -0.08845 0.64265 D42 -0.17938 0.02639 0.06890 0.00000 0.06309 -0.11629 D43 2.15712 0.00481 0.03779 0.00000 0.04690 2.20402 D44 1.80961 0.01748 0.03322 0.00000 0.03031 1.83993 D45 -2.13708 -0.00410 0.00211 0.00000 0.01413 -2.12295 D46 -0.86323 0.04551 0.11555 0.00000 0.11393 -0.74931 D47 1.59737 0.00055 0.00760 0.00000 -0.00867 1.58870 Item Value Threshold Converged? Maximum Force 0.290875 0.000450 NO RMS Force 0.047227 0.000300 NO Maximum Displacement 0.519581 0.001800 NO RMS Displacement 0.093766 0.001200 NO Predicted change in Energy=-1.488298D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415926 -1.507100 0.007006 2 6 0 -3.030298 -1.499927 0.022164 3 6 0 -2.305298 -0.292527 0.024806 4 6 0 -3.023105 0.928559 0.008685 5 6 0 -4.431848 0.904497 -0.018060 6 6 0 -5.123859 -0.295020 -0.012185 7 1 0 -0.602456 -1.086823 -0.356243 8 1 0 -4.970838 -2.448669 0.003192 9 1 0 -2.472635 -2.440094 0.017793 10 6 0 -0.781307 -0.327956 0.474339 11 6 0 -2.219534 2.270487 -0.482309 12 1 0 -4.972123 1.854191 -0.027517 13 1 0 -6.216059 -0.313117 -0.023883 14 1 0 -2.916369 2.778577 0.309351 15 16 0 -0.691182 2.364758 0.043726 16 8 0 -0.452144 3.076735 1.140360 17 8 0 -0.109490 0.895122 0.028628 18 1 0 -0.239355 -0.755364 1.299850 19 1 0 -2.384472 2.899896 -1.382608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385729 0.000000 3 C 2.435211 1.408349 0.000000 4 C 2.805777 2.428534 1.416530 0.000000 5 C 2.411779 2.783382 2.440680 1.409202 0.000000 6 C 1.403807 2.415777 2.818805 2.431203 1.384830 7 H 3.853717 2.491639 1.917231 3.170880 4.329430 8 H 1.092930 2.160131 3.428486 3.898636 3.396275 9 H 2.155685 1.093125 2.154088 3.413345 3.876350 10 C 3.849576 2.576032 1.589303 2.611766 3.884308 11 C 4.397014 3.889454 2.614109 1.639382 2.641173 12 H 3.407172 3.875985 3.423900 2.157956 1.092660 13 H 2.160330 3.399957 3.911118 3.426043 2.160098 14 H 4.550507 4.289645 3.144210 1.877328 2.432294 15 S 5.372741 4.517490 3.109163 2.738934 4.016063 16 O 6.165030 5.370575 4.003820 3.536268 4.679594 17 O 4.931179 3.777224 2.496417 2.913875 4.322620 18 H 4.436248 3.158515 2.471452 3.500282 4.697768 19 H 5.047717 4.663574 3.489792 2.495940 3.167864 6 7 8 9 10 6 C 0.000000 7 H 4.603087 0.000000 8 H 2.159133 4.589835 0.000000 9 H 3.410459 2.338550 2.498261 0.000000 10 C 4.369845 1.139181 4.719277 2.744112 0.000000 11 C 3.903582 3.728587 5.484143 4.743811 3.120189 12 H 2.154616 5.277463 4.302970 4.968942 4.751480 13 H 1.092412 5.676409 2.472224 4.305693 5.457561 14 H 3.797815 4.553957 5.624827 5.245611 3.773097 15 S 5.169736 3.475810 6.440976 5.124534 2.728417 16 O 5.875544 4.426921 7.227852 5.981467 3.484804 17 O 5.153833 2.078279 5.900363 4.087571 1.464894 18 H 5.078556 1.727528 5.189946 3.077259 1.076038 19 H 4.426036 4.485859 6.100564 5.521268 4.054309 11 12 13 14 15 11 C 0.000000 12 H 2.820795 0.000000 13 H 4.780939 2.498923 0.000000 14 H 1.170667 2.279055 4.534046 0.000000 15 S 1.619092 4.311868 6.140020 2.278872 0.000000 16 O 2.531157 4.825842 6.787435 2.617609 1.329157 17 O 2.570014 4.956628 6.225173 3.391869 1.580640 18 H 4.031498 5.565139 6.137494 4.542712 3.393694 19 H 1.110810 3.102532 5.181761 1.777739 2.277725 16 17 18 19 16 O 0.000000 17 O 2.472407 0.000000 18 H 3.841316 2.087337 0.000000 19 H 3.182849 3.344585 5.015779 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 3.193613 0.379092 0.088958 2 6 0 2.120518 1.247144 -0.034331 3 6 0 0.796637 0.769966 -0.089860 4 6 0 0.576933 -0.627664 -0.019728 5 6 0 1.679347 -1.498047 0.094143 6 6 0 2.972224 -1.005576 0.154943 7 1 0 0.014737 2.428973 -0.648525 8 1 0 4.218078 0.757675 0.129470 9 1 0 2.287003 2.325168 -0.105526 10 6 0 -0.386391 1.789559 0.204692 11 6 0 -0.858261 -1.195180 -0.572647 12 1 0 1.494394 -2.573492 0.149956 13 1 0 3.825942 -1.680162 0.252225 14 1 0 -0.698693 -1.969609 0.290637 15 16 0 -2.132183 -0.267618 -0.200881 16 8 0 -2.844120 -0.588356 0.874726 17 8 0 -1.647924 1.234288 -0.291415 18 1 0 -0.590704 2.521201 0.966804 19 1 0 -1.067189 -1.851083 -1.444448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3191745 0.7000995 0.5661582 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 340.9281424836 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.011261 0.002619 0.010764 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.576894057392E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0017 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 -0.008169102 0.000066658 -0.004384483 2 6 0.014003264 0.000190961 0.001360309 3 6 0.013375541 0.020326757 0.067161560 4 6 0.033395238 0.008247891 -0.070932077 5 6 0.010858808 0.015184533 -0.000862620 6 6 -0.003250476 -0.008015018 0.004229841 7 1 0.027121011 0.002403324 0.001031932 8 1 0.001875700 0.000867430 -0.000296946 9 1 -0.001944140 -0.000066153 0.001447175 10 6 -0.026928605 0.001339477 -0.084716284 11 6 -0.149721243 -0.030638004 0.059042331 12 1 -0.000646647 -0.001677254 -0.001619845 13 1 0.001596396 0.001186603 0.000452015 14 1 0.009748282 0.022314280 -0.011786477 15 16 0.095888368 -0.024515558 -0.119649483 16 8 0.011259781 0.075778910 0.131591347 17 8 -0.002735856 -0.067005516 0.016284031 18 1 -0.018549572 0.009225585 0.015639680 19 1 -0.007176748 -0.025214907 -0.003992006 ------------------------------------------------------------------- Cartesian Forces: Max 0.149721243 RMS 0.042243908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151187559 RMS 0.022440832 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. Linear search step of 0.659 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.10199. Iteration 1 RMS(Cart)= 0.09474239 RMS(Int)= 0.01556141 Iteration 2 RMS(Cart)= 0.01659927 RMS(Int)= 0.00694825 Iteration 3 RMS(Cart)= 0.00023693 RMS(Int)= 0.00694704 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00694704 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00694704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61865 0.00477 0.01811 0.00000 0.01874 2.63739 R2 2.65281 -0.00253 -0.01656 0.00000 -0.01516 2.63766 R3 2.06534 -0.00170 -0.00981 0.00000 -0.00981 2.05553 R4 2.66139 -0.00296 -0.01920 0.00000 -0.01996 2.64143 R5 2.06571 -0.00094 -0.01001 0.00000 -0.01001 2.05570 R6 2.67685 -0.00818 -0.00525 0.00000 -0.01141 2.66545 R7 3.00335 -0.03574 -0.04267 0.00000 -0.04671 2.95663 R8 2.66301 -0.00717 -0.01753 0.00000 -0.01813 2.64488 R9 3.09798 -0.05446 0.02777 0.00000 0.02530 3.12328 R10 2.61695 0.00581 0.01619 0.00000 0.01694 2.63389 R11 2.06483 -0.00112 -0.01048 0.00000 -0.01048 2.05435 R12 2.06436 -0.00162 -0.01047 0.00000 -0.01047 2.05389 R13 2.15274 0.00190 0.09604 0.00000 0.09604 2.24878 R14 2.76825 -0.02857 0.12822 0.00000 0.13061 2.89886 R15 2.03342 -0.00101 0.00838 0.00000 0.00838 2.04180 R16 2.21224 -0.00409 0.13976 0.00000 0.13976 2.35200 R17 3.05964 0.10644 0.34311 0.00000 0.34647 3.40612 R18 2.09913 -0.00999 0.05666 0.00000 0.05666 2.15578 R19 2.51174 0.15119 0.13766 0.00000 0.13766 2.64940 R20 2.98698 0.04068 0.22975 0.00000 0.23408 3.22106 A1 2.09432 -0.00174 -0.00490 0.00000 -0.00486 2.08946 A2 2.10853 -0.00034 0.00209 0.00000 0.00206 2.11059 A3 2.08031 0.00207 0.00279 0.00000 0.00278 2.08309 A4 2.11672 -0.00033 0.00918 0.00000 0.00693 2.12365 A5 2.10090 -0.00162 -0.00620 0.00000 -0.00506 2.09584 A6 2.06547 0.00193 -0.00307 0.00000 -0.00203 2.06343 A7 2.06934 0.00076 -0.00598 0.00000 -0.00350 2.06584 A8 2.06582 -0.01112 -0.04308 0.00000 -0.03568 2.03014 A9 2.10406 0.01190 0.06285 0.00000 0.05038 2.15444 A10 2.08526 0.00326 0.00374 0.00000 0.00510 2.09036 A11 2.04951 0.01112 0.02677 0.00000 0.02171 2.07123 A12 2.09243 -0.01239 -0.02505 0.00000 -0.02154 2.07089 A13 2.11094 -0.00083 0.00578 0.00000 0.00392 2.11485 A14 2.07102 0.00189 0.00045 0.00000 0.00132 2.07234 A15 2.10111 -0.00108 -0.00636 0.00000 -0.00545 2.09566 A16 2.08971 -0.00113 -0.00790 0.00000 -0.00772 2.08200 A17 2.08293 0.00176 0.00434 0.00000 0.00425 2.08718 A18 2.11054 -0.00063 0.00356 0.00000 0.00346 2.11400 A19 1.52996 0.02956 0.18142 0.00000 0.19324 1.72319 A20 1.91250 0.01921 0.01759 0.00000 0.01028 1.92278 A21 2.35860 -0.02984 -0.09634 0.00000 -0.10068 2.25792 A22 1.83625 -0.01152 -0.02570 0.00000 -0.03365 1.80260 A23 1.78818 -0.00390 -0.06151 0.00000 -0.05084 1.73734 A24 1.91142 0.00170 0.02964 0.00000 0.02234 1.93376 A25 1.43131 0.02495 0.10602 0.00000 0.10310 1.53440 A26 1.99660 0.00071 0.08115 0.00000 0.08237 2.07896 A27 2.25722 -0.02295 -0.16987 0.00000 -0.16997 2.08724 A28 1.89326 -0.00257 0.01630 0.00000 0.00662 1.89988 A29 1.78624 -0.00816 -0.06296 0.00000 -0.05280 1.73344 A30 1.95034 0.01412 0.05779 0.00000 0.05120 2.00154 A31 2.05897 -0.02089 -0.09961 0.00000 -0.08562 1.97334 A32 1.86518 -0.02247 -0.17194 0.00000 -0.16428 1.70089 A33 2.02611 0.01855 0.18403 0.00000 0.15716 2.18327 A34 2.22007 -0.00023 0.09141 0.00000 0.09995 2.32002 D1 0.00502 -0.00065 0.00345 0.00000 0.00210 0.00713 D2 -3.12108 0.00071 0.01426 0.00000 0.01163 -3.10944 D3 3.13960 -0.00036 -0.00138 0.00000 -0.00139 3.13821 D4 0.01351 0.00101 0.00943 0.00000 0.00814 0.02165 D5 0.00182 0.00092 0.00159 0.00000 0.00225 0.00406 D6 -3.14145 0.00088 0.00022 0.00000 0.00088 -3.14057 D7 -3.13288 0.00064 0.00635 0.00000 0.00568 -3.12719 D8 0.00704 0.00061 0.00498 0.00000 0.00432 0.01136 D9 -0.00232 -0.00017 -0.00182 0.00000 -0.00120 -0.00352 D10 2.82708 0.00730 0.05548 0.00000 0.04842 2.87550 D11 3.12408 -0.00154 -0.01242 0.00000 -0.01058 3.11350 D12 -0.32971 0.00594 0.04487 0.00000 0.03904 -0.29067 D13 -0.00704 0.00067 -0.00475 0.00000 -0.00411 -0.01115 D14 -2.79532 -0.00288 -0.01566 0.00000 -0.01638 -2.81170 D15 -2.82938 -0.00268 -0.04106 0.00000 -0.04080 -2.87018 D16 0.66553 -0.00623 -0.05197 0.00000 -0.05307 0.61246 D17 1.00377 0.00406 0.00949 0.00000 0.00170 1.00547 D18 2.84188 0.00344 0.04079 0.00000 0.04328 2.88517 D19 -0.83517 -0.01383 -0.08610 0.00000 -0.08023 -0.91540 D20 -2.45644 0.00951 0.05354 0.00000 0.04306 -2.41338 D21 -0.61833 0.00890 0.08484 0.00000 0.08465 -0.53368 D22 1.98780 -0.00837 -0.04205 0.00000 -0.03886 1.94893 D23 0.01398 -0.00040 0.00989 0.00000 0.00864 0.02262 D24 3.13874 -0.00178 -0.00230 0.00000 -0.00233 3.13640 D25 2.79350 0.00812 0.03229 0.00000 0.02974 2.82324 D26 -0.36494 0.00675 0.02010 0.00000 0.01877 -0.34616 D27 -2.55518 0.00561 -0.01922 0.00000 -0.02684 -2.58202 D28 -0.69255 0.01355 0.03125 0.00000 0.03877 -0.65378 D29 1.99241 -0.00412 -0.03843 0.00000 -0.02847 1.96394 D30 0.94124 -0.00127 -0.03669 0.00000 -0.04447 0.89677 D31 2.80387 0.00667 0.01379 0.00000 0.02115 2.82502 D32 -0.79436 -0.01101 -0.05589 0.00000 -0.04610 -0.84045 D33 -0.01135 -0.00038 -0.00828 0.00000 -0.00760 -0.01896 D34 3.13194 -0.00035 -0.00689 0.00000 -0.00622 3.12572 D35 -3.13582 0.00099 0.00410 0.00000 0.00344 -3.13237 D36 0.00748 0.00102 0.00549 0.00000 0.00483 0.01231 D37 0.70099 -0.01286 -0.05986 0.00000 -0.07745 0.62354 D38 2.32359 0.02098 0.13458 0.00000 0.12638 2.44998 D39 -2.04879 0.01180 0.06502 0.00000 0.06169 -1.98710 D40 -1.67766 -0.00639 -0.07964 0.00000 -0.09699 -1.77465 D41 0.64265 -0.02108 -0.09748 0.00000 -0.09070 0.55195 D42 -0.11629 0.02129 0.06952 0.00000 0.05915 -0.05714 D43 2.20402 0.00660 0.05169 0.00000 0.06543 2.26946 D44 1.83993 0.01746 0.03341 0.00000 0.02622 1.86614 D45 -2.12295 0.00277 0.01557 0.00000 0.03250 -2.09044 D46 -0.74931 0.02958 0.12555 0.00000 0.12057 -0.62873 D47 1.58870 -0.00552 -0.00956 0.00000 -0.03428 1.55442 Item Value Threshold Converged? Maximum Force 0.151188 0.000450 NO RMS Force 0.022441 0.000300 NO Maximum Displacement 0.574098 0.001800 NO RMS Displacement 0.101091 0.001200 NO Predicted change in Energy=-2.036048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.438065 -1.516788 0.001459 2 6 0 -3.042654 -1.507784 0.025441 3 6 0 -2.316442 -0.313517 0.037680 4 6 0 -3.028506 0.903929 0.020828 5 6 0 -4.427426 0.890240 -0.020939 6 6 0 -5.137536 -0.309093 -0.019447 7 1 0 -0.457031 -1.195056 -0.403685 8 1 0 -4.990950 -2.453451 -0.011006 9 1 0 -2.490999 -2.445258 0.011555 10 6 0 -0.806516 -0.423832 0.432489 11 6 0 -2.235429 2.280215 -0.435798 12 1 0 -4.959395 1.838275 -0.028442 13 1 0 -6.224222 -0.318575 -0.037139 14 1 0 -2.968322 2.908748 0.349631 15 16 0 -0.517929 2.508561 0.061030 16 8 0 -0.372214 3.380535 1.149167 17 8 0 -0.065578 0.865181 0.054812 18 1 0 -0.356906 -0.884554 1.300251 19 1 0 -2.522175 2.798446 -1.410793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.439356 1.397786 0.000000 4 C 2.801267 2.411758 1.410494 0.000000 5 C 2.407156 2.769524 2.430786 1.399610 0.000000 6 C 1.395787 2.414002 2.821675 2.433320 1.393793 7 H 4.014510 2.639583 2.104596 3.346406 4.500999 8 H 1.087738 2.165981 3.425592 3.888984 3.390859 9 H 2.157134 1.087830 2.139035 3.392057 3.856988 10 C 3.816869 2.518125 1.564583 2.621003 3.878579 11 C 4.411353 3.900422 2.637838 1.652769 2.628496 12 H 3.395457 3.856541 3.408780 2.145638 1.087114 13 H 2.151177 3.397133 3.908500 3.422057 2.165635 14 H 4.676188 4.429038 3.302310 2.032495 2.518070 15 S 5.619115 4.744105 3.346539 2.979843 4.232003 16 O 6.467778 5.682400 4.319890 3.802975 4.900557 17 O 4.979484 3.807204 2.540868 2.963376 4.362577 18 H 4.329254 3.037564 2.399990 3.460209 4.632988 19 H 4.928117 4.569167 3.438709 2.427984 3.033633 6 7 8 9 10 6 C 0.000000 7 H 4.779089 0.000000 8 H 2.149378 4.721672 0.000000 9 H 3.401223 2.423315 2.500067 0.000000 10 C 4.356047 1.190005 4.671780 2.664738 0.000000 11 C 3.911533 3.904003 5.493718 4.753476 3.179243 12 H 2.154764 5.441800 4.291877 4.944010 4.751420 13 H 1.086872 5.844919 2.465631 4.296756 5.439042 14 H 3.898231 4.869833 5.742321 5.385862 3.973206 15 S 5.411693 3.733155 6.680919 5.332521 2.969882 16 O 6.138999 4.832657 7.530877 6.302640 3.895569 17 O 5.206648 2.146632 5.939439 4.104088 1.534009 18 H 4.992713 1.734887 5.065096 2.941239 1.080474 19 H 4.293339 4.607293 5.969646 5.433275 4.089530 11 12 13 14 15 11 C 0.000000 12 H 2.789488 0.000000 13 H 4.777355 2.500373 0.000000 14 H 1.244623 2.291991 4.600662 0.000000 15 S 1.802439 4.492651 6.368997 2.499574 0.000000 16 O 2.682235 4.980719 7.024012 2.757103 1.402003 17 O 2.636526 4.990319 6.272052 3.562163 1.704511 18 H 4.069211 5.510184 6.044365 4.702373 3.615914 19 H 1.140791 2.961902 5.030696 1.819425 2.503458 16 17 18 19 16 O 0.000000 17 O 2.760189 0.000000 18 H 4.267792 2.167387 0.000000 19 H 3.393311 3.452590 5.059906 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 3.274571 0.294487 0.102783 2 6 0 2.214999 1.196986 -0.000327 3 6 0 0.886786 0.765748 -0.061092 4 6 0 0.629816 -0.620535 -0.020121 5 6 0 1.696384 -1.522748 0.065625 6 6 0 3.014769 -1.076440 0.138627 7 1 0 0.092753 2.618992 -0.664685 8 1 0 4.303919 0.643404 0.146069 9 1 0 2.412306 2.265166 -0.058932 10 6 0 -0.208139 1.853542 0.195352 11 6 0 -0.833601 -1.171926 -0.554932 12 1 0 1.478893 -2.587294 0.101077 13 1 0 3.841460 -1.777342 0.219919 14 1 0 -0.748592 -2.081590 0.290273 15 16 0 -2.313567 -0.199927 -0.217730 16 8 0 -3.071867 -0.705579 0.847591 17 8 0 -1.580996 1.338664 -0.255592 18 1 0 -0.309273 2.542799 1.021258 19 1 0 -0.885007 -1.804665 -1.502772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2319691 0.6468460 0.5250222 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7909029493 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.012427 0.002494 0.011975 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105545936098E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415624 -0.001038384 -0.003805996 2 6 0.003003755 -0.005973635 -0.000368428 3 6 0.027485764 0.010923451 0.052111684 4 6 0.051033605 0.035362780 -0.061651481 5 6 0.004675421 0.010804450 0.001661918 6 6 0.000562270 -0.001587461 0.003574601 7 1 0.003296866 0.026053528 0.017468348 8 1 0.001395767 -0.001429323 -0.000121452 9 1 -0.001360005 -0.003094524 0.001588853 10 6 -0.003128529 0.028369774 -0.086908125 11 6 -0.091039481 -0.002898345 0.076922125 12 1 -0.002248862 0.000677064 -0.001802233 13 1 -0.000860609 0.001846003 0.000235934 14 1 0.035937706 -0.008272189 -0.031081592 15 16 0.002343185 -0.057893655 -0.062008989 16 8 -0.006014937 0.020127683 0.042591838 17 8 -0.020432515 -0.039007705 0.022852254 18 1 -0.014299420 0.014756435 0.011041348 19 1 0.010065644 -0.027725946 0.017699394 ------------------------------------------------------------------- Cartesian Forces: Max 0.091039481 RMS 0.029924827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077679751 RMS 0.015461513 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00862 0.01171 0.01494 0.01977 0.02009 Eigenvalues --- 0.02086 0.02129 0.02158 0.02200 0.02292 Eigenvalues --- 0.03931 0.04660 0.05180 0.07304 0.08114 Eigenvalues --- 0.08865 0.11321 0.11931 0.13882 0.14234 Eigenvalues --- 0.15319 0.15994 0.15997 0.16000 0.16027 Eigenvalues --- 0.19870 0.21381 0.21999 0.22094 0.22452 Eigenvalues --- 0.22529 0.23746 0.24410 0.33647 0.33659 Eigenvalues --- 0.33676 0.33686 0.36327 0.37230 0.37230 Eigenvalues --- 0.37330 0.37906 0.39808 0.41999 0.42509 Eigenvalues --- 0.44567 0.48417 0.49788 0.55358 1.15676 Eigenvalues --- 2.99344 RFO step: Lambda=-6.84721246D-02 EMin= 8.62014506D-03 Quartic linear search produced a step of -0.06696. Iteration 1 RMS(Cart)= 0.06154421 RMS(Int)= 0.00582163 Iteration 2 RMS(Cart)= 0.00942796 RMS(Int)= 0.00109423 Iteration 3 RMS(Cart)= 0.00002215 RMS(Int)= 0.00109404 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 0.00001 -0.00125 0.00149 0.00017 2.63756 R2 2.63766 0.00395 0.00101 0.00577 0.00660 2.64425 R3 2.05553 0.00052 0.00066 0.00042 0.00108 2.05661 R4 2.64143 0.00555 0.00134 0.00896 0.01041 2.65185 R5 2.05570 0.00196 0.00067 0.00373 0.00440 2.06011 R6 2.66545 -0.00986 0.00076 -0.01646 -0.01510 2.65035 R7 2.95663 -0.04360 0.00313 -0.14928 -0.14534 2.81130 R8 2.64488 -0.00323 0.00121 -0.00802 -0.00673 2.63815 R9 3.12328 -0.07768 -0.00169 -0.24606 -0.24826 2.87502 R10 2.63389 0.00292 -0.00113 0.00579 0.00454 2.63842 R11 2.05435 0.00170 0.00070 0.00313 0.00383 2.05818 R12 2.05389 0.00084 0.00070 0.00112 0.00182 2.05571 R13 2.24878 -0.02819 -0.00643 -0.05336 -0.05979 2.18899 R14 2.89886 -0.07020 -0.00875 -0.11450 -0.12268 2.77617 R15 2.04180 -0.00337 -0.00056 -0.00681 -0.00737 2.03443 R16 2.35200 -0.04495 -0.00936 -0.08742 -0.09678 2.25521 R17 3.40612 -0.00943 -0.02320 0.01166 -0.01235 3.39377 R18 2.15578 -0.03025 -0.00379 -0.06156 -0.06535 2.09043 R19 2.64940 0.04495 -0.00922 0.02033 0.01111 2.66051 R20 3.22106 -0.02450 -0.01567 -0.01080 -0.02669 3.19437 A1 2.08946 -0.00077 0.00033 -0.00106 -0.00078 2.08869 A2 2.11059 -0.00159 -0.00014 -0.00762 -0.00776 2.10282 A3 2.08309 0.00237 -0.00019 0.00877 0.00858 2.09168 A4 2.12365 -0.00411 -0.00046 -0.00999 -0.01017 2.11348 A5 2.09584 -0.00075 0.00034 -0.00670 -0.00650 2.08934 A6 2.06343 0.00485 0.00014 0.01660 0.01660 2.08003 A7 2.06584 0.00338 0.00023 0.00757 0.00745 2.07330 A8 2.03014 0.00120 0.00239 -0.00742 -0.00655 2.02360 A9 2.15444 -0.00392 -0.00337 0.00950 0.00742 2.16187 A10 2.09036 0.00331 -0.00034 0.00727 0.00673 2.09709 A11 2.07123 0.00705 -0.00145 0.04831 0.04574 2.11697 A12 2.07089 -0.00824 0.00144 -0.03279 -0.03264 2.03826 A13 2.11485 -0.00309 -0.00026 -0.00837 -0.00843 2.10643 A14 2.07234 0.00329 -0.00009 0.01162 0.01142 2.08375 A15 2.09566 -0.00021 0.00036 -0.00333 -0.00304 2.09262 A16 2.08200 0.00131 0.00052 0.00481 0.00524 2.08724 A17 2.08718 0.00125 -0.00028 0.00549 0.00525 2.09243 A18 2.11400 -0.00256 -0.00023 -0.01031 -0.01050 2.10350 A19 1.72319 0.01535 -0.01294 0.11175 0.10000 1.82319 A20 1.92278 0.01812 -0.00069 0.05148 0.04987 1.97265 A21 2.25792 -0.02174 0.00674 -0.10396 -0.09782 2.16010 A22 1.80260 -0.01265 0.00225 -0.04798 -0.04864 1.75395 A23 1.73734 0.00674 0.00340 0.04866 0.05522 1.79256 A24 1.93376 -0.00382 -0.00150 -0.02545 -0.03105 1.90272 A25 1.53440 0.01896 -0.00690 0.11103 0.10589 1.64029 A26 2.07896 -0.00820 -0.00552 0.00185 -0.00638 2.07258 A27 2.08724 -0.00471 0.01138 -0.05908 -0.04930 2.03795 A28 1.89988 -0.00553 -0.00044 -0.02076 -0.02161 1.87827 A29 1.73344 0.00021 0.00354 0.01226 0.01717 1.75061 A30 2.00154 0.00548 -0.00343 0.00220 -0.00309 1.99845 A31 1.97334 -0.02175 0.00573 -0.08941 -0.08370 1.88964 A32 1.70089 0.01175 0.01100 0.02560 0.03494 1.73583 A33 2.18327 -0.00179 -0.01052 -0.01394 -0.02491 2.15836 A34 2.32002 -0.01514 -0.00669 -0.04670 -0.05375 2.26628 D1 0.00713 -0.00151 -0.00014 -0.01246 -0.01230 -0.00517 D2 -3.10944 -0.00115 -0.00078 -0.00865 -0.00941 -3.11885 D3 3.13821 -0.00031 0.00009 -0.00166 -0.00141 3.13681 D4 0.02165 0.00005 -0.00055 0.00215 0.00147 0.02312 D5 0.00406 0.00107 -0.00015 0.01307 0.01307 0.01713 D6 -3.14057 0.00124 -0.00006 0.01200 0.01173 -3.12884 D7 -3.12719 -0.00008 -0.00038 0.00253 0.00235 -3.12485 D8 0.01136 0.00009 -0.00029 0.00147 0.00101 0.01237 D9 -0.00352 0.00037 0.00008 -0.00239 -0.00272 -0.00623 D10 2.87550 0.00233 -0.00324 0.03686 0.03344 2.90894 D11 3.11350 -0.00006 0.00071 -0.00644 -0.00590 3.10759 D12 -0.29067 0.00190 -0.00261 0.03281 0.03025 -0.26042 D13 -0.01115 0.00111 0.00028 0.01625 0.01680 0.00565 D14 -2.81170 -0.00414 0.00110 -0.05143 -0.05137 -2.86306 D15 -2.87018 -0.00193 0.00273 -0.02327 -0.02019 -2.89037 D16 0.61246 -0.00718 0.00355 -0.09095 -0.08836 0.52410 D17 1.00547 0.00258 -0.00011 0.00791 0.00532 1.01078 D18 2.88517 0.00037 -0.00290 0.01798 0.01579 2.90096 D19 -0.91540 -0.01088 0.00537 -0.11468 -0.10650 -1.02191 D20 -2.41338 0.00591 -0.00288 0.04885 0.04336 -2.37002 D21 -0.53368 0.00369 -0.00567 0.05892 0.05383 -0.47985 D22 1.94893 -0.00755 0.00260 -0.07374 -0.06846 1.88047 D23 0.02262 -0.00157 -0.00058 -0.01589 -0.01625 0.00637 D24 3.13640 -0.00188 0.00016 -0.01897 -0.01835 3.11805 D25 2.82324 0.00664 -0.00199 0.06751 0.06380 2.88703 D26 -0.34616 0.00633 -0.00126 0.06443 0.06170 -0.28446 D27 -2.58202 0.00946 0.00180 0.07382 0.07426 -2.50776 D28 -0.65378 0.01268 -0.00260 0.11461 0.11119 -0.54259 D29 1.96394 -0.00131 0.00191 -0.00009 0.00254 1.96648 D30 0.89677 0.00203 0.00298 -0.00078 0.00116 0.89793 D31 2.82502 0.00526 -0.00142 0.04001 0.03808 2.86310 D32 -0.84045 -0.00873 0.00309 -0.07469 -0.07056 -0.91101 D33 -0.01896 0.00047 0.00051 0.00103 0.00113 -0.01783 D34 3.12572 0.00029 0.00042 0.00208 0.00245 3.12817 D35 -3.13237 0.00074 -0.00023 0.00391 0.00300 -3.12937 D36 0.01231 0.00055 -0.00032 0.00497 0.00432 0.01663 D37 0.62354 -0.01027 0.00519 -0.06457 -0.05920 0.56435 D38 2.44998 0.00747 -0.00846 0.05673 0.04773 2.49771 D39 -1.98710 0.00788 -0.00413 0.08042 0.07758 -1.90952 D40 -1.77465 -0.00255 0.00649 -0.02848 -0.02248 -1.79713 D41 0.55195 -0.00908 0.00607 -0.07948 -0.07492 0.47702 D42 -0.05714 0.01372 -0.00396 0.09524 0.09105 0.03391 D43 2.26946 0.00718 -0.00438 0.04424 0.03860 2.30806 D44 1.86614 0.01349 -0.00176 0.09863 0.09714 1.96329 D45 -2.09044 0.00696 -0.00218 0.04763 0.04470 -2.04575 D46 -0.62873 0.01537 -0.00807 0.08969 0.08026 -0.54847 D47 1.55442 -0.00479 0.00230 -0.01899 -0.01685 1.53757 Item Value Threshold Converged? Maximum Force 0.077680 0.000450 NO RMS Force 0.015462 0.000300 NO Maximum Displacement 0.217977 0.001800 NO RMS Displacement 0.066936 0.001200 NO Predicted change in Energy=-4.490297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405492 -1.490830 0.010086 2 6 0 -3.010023 -1.491156 0.037295 3 6 0 -2.284697 -0.289887 0.027546 4 6 0 -2.987334 0.923066 -0.017938 5 6 0 -4.383103 0.924354 -0.045808 6 6 0 -5.097436 -0.275015 -0.021290 7 1 0 -0.414868 -1.140243 -0.415508 8 1 0 -4.957963 -2.428478 0.013471 9 1 0 -2.469897 -2.438102 0.040222 10 6 0 -0.840249 -0.399001 0.366425 11 6 0 -2.293024 2.225106 -0.388432 12 1 0 -4.916578 1.873808 -0.058735 13 1 0 -6.185222 -0.270472 -0.030535 14 1 0 -2.932841 2.880756 0.376408 15 16 0 -0.560276 2.431303 0.036229 16 8 0 -0.479379 3.265450 1.167506 17 8 0 -0.078170 0.811134 0.030226 18 1 0 -0.472254 -0.798372 1.295994 19 1 0 -2.589490 2.692805 -1.346066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.437281 1.403296 0.000000 4 C 2.799794 2.414960 1.402505 0.000000 5 C 2.415935 2.779739 2.425504 1.396048 0.000000 6 C 1.399278 2.416552 2.813202 2.426507 1.396194 7 H 4.028538 2.657630 2.101348 3.321579 4.488444 8 H 1.088310 2.161853 3.423466 3.888086 3.402273 9 H 2.155170 1.090161 2.156221 3.401260 3.869609 10 C 3.745668 2.451336 1.487675 2.550602 3.804343 11 C 4.292961 3.808666 2.549175 1.521395 2.485514 12 H 3.403929 3.868741 3.408198 2.151176 1.089139 13 H 2.158324 3.402434 3.901005 3.413382 2.162284 14 H 4.627490 4.385724 3.254961 1.997756 2.471647 15 S 5.492677 4.624603 3.221580 2.858028 4.109943 16 O 6.275044 5.505164 4.147180 3.630686 4.710831 17 O 4.901546 3.727781 2.465972 2.911715 4.307093 18 H 4.195642 2.916255 2.269905 3.318945 4.479170 19 H 4.758131 4.426744 3.297901 2.248150 2.834632 6 7 8 9 10 6 C 0.000000 7 H 4.778123 0.000000 8 H 2.158255 4.741653 0.000000 9 H 3.403922 2.472907 2.488228 0.000000 10 C 4.276603 1.158365 4.604229 2.630608 0.000000 11 C 3.774933 3.854060 5.377664 4.686207 3.092943 12 H 2.156746 5.429289 4.303091 4.958690 4.686457 13 H 1.087835 5.848221 2.482961 4.302007 5.361234 14 H 3.847405 4.809964 5.693928 5.349541 3.890481 15 S 5.283302 3.602937 6.554208 5.230466 2.863221 16 O 5.939240 4.681904 7.335552 6.145196 3.768309 17 O 5.135699 2.029758 5.857281 4.034599 1.469088 18 H 4.837504 1.746255 4.942033 2.873370 1.076576 19 H 4.105213 4.504128 5.803925 5.316230 3.943568 11 12 13 14 15 11 C 0.000000 12 H 2.667423 0.000000 13 H 4.637370 2.491624 0.000000 14 H 1.193408 2.266828 4.546848 0.000000 15 S 1.795903 4.392856 6.240518 2.438604 0.000000 16 O 2.606256 4.809269 6.818701 2.606396 1.407883 17 O 2.660859 4.954532 6.202390 3.542926 1.690388 18 H 3.910743 5.359837 5.888664 4.520632 3.467789 19 H 1.106208 2.782682 4.841582 1.766389 2.469176 16 17 18 19 16 O 0.000000 17 O 2.734601 0.000000 18 H 4.065859 2.085181 0.000000 19 H 3.331446 3.426600 4.863279 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 3.209286 0.315588 0.119262 2 6 0 2.147377 1.217009 0.030592 3 6 0 0.820828 0.767780 -0.057171 4 6 0 0.574157 -0.612853 -0.062231 5 6 0 1.635720 -1.515230 0.025792 6 6 0 2.951613 -1.059736 0.127330 7 1 0 -0.017899 2.603855 -0.641148 8 1 0 4.234636 0.674877 0.182420 9 1 0 2.348723 2.288054 0.002775 10 6 0 -0.230717 1.796990 0.162274 11 6 0 -0.767646 -1.174243 -0.508380 12 1 0 1.428429 -2.584322 0.043055 13 1 0 3.775741 -1.765172 0.208308 14 1 0 -0.761003 -2.054824 0.297075 15 16 0 -2.248212 -0.196059 -0.232070 16 8 0 -2.931149 -0.732501 0.876064 17 8 0 -1.567116 1.350887 -0.253958 18 1 0 -0.319988 2.378408 1.063939 19 1 0 -0.774821 -1.762851 -1.444962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2547655 0.6856037 0.5518084 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 339.0469615808 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003455 -0.000647 -0.003458 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.406990800562E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194603 0.000600272 -0.002149906 2 6 -0.002987427 -0.004713541 -0.001905797 3 6 -0.007302278 -0.001856273 0.033705328 4 6 0.025613433 0.010086362 -0.042264391 5 6 -0.010614041 -0.001219868 0.002957931 6 6 0.000969548 -0.000529430 0.002227520 7 1 0.001298444 0.011116919 0.009542243 8 1 0.000645936 -0.000324455 -0.000190841 9 1 -0.001025485 -0.000799151 0.001559693 10 6 0.026813761 0.013494080 -0.054626159 11 6 -0.050692604 0.011885900 0.055619505 12 1 -0.001659348 -0.000453201 -0.001677425 13 1 -0.000293392 0.000734229 0.000114346 14 1 0.021858047 0.001322261 -0.018371312 15 16 0.010598675 -0.040216422 -0.054440390 16 8 -0.002374349 0.018528727 0.041863341 17 8 -0.009761185 -0.011176757 0.013498446 18 1 -0.008018309 0.006054562 0.013939667 19 1 0.007125176 -0.012534213 0.000598201 ------------------------------------------------------------------- Cartesian Forces: Max 0.055619505 RMS 0.019797516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044480024 RMS 0.008220954 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= -5.13D-02 DEPred=-4.49D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6128D+00 Trust test= 1.14D+00 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00835 0.01126 0.01449 0.01944 0.02004 Eigenvalues --- 0.02035 0.02126 0.02156 0.02198 0.02289 Eigenvalues --- 0.04014 0.04853 0.05235 0.07064 0.08019 Eigenvalues --- 0.08576 0.10837 0.12300 0.13177 0.13749 Eigenvalues --- 0.15257 0.15993 0.15998 0.16000 0.16014 Eigenvalues --- 0.20557 0.21571 0.21999 0.22268 0.22474 Eigenvalues --- 0.22684 0.24093 0.27561 0.32528 0.33650 Eigenvalues --- 0.33665 0.33684 0.33697 0.37177 0.37243 Eigenvalues --- 0.37444 0.39014 0.40328 0.42219 0.42380 Eigenvalues --- 0.45435 0.48451 0.49576 0.53905 1.15702 Eigenvalues --- 2.95058 RFO step: Lambda=-1.85997021D-02 EMin= 8.35055330D-03 Quartic linear search produced a step of 0.51488. Iteration 1 RMS(Cart)= 0.05824895 RMS(Int)= 0.00440386 Iteration 2 RMS(Cart)= 0.00426855 RMS(Int)= 0.00221944 Iteration 3 RMS(Cart)= 0.00001353 RMS(Int)= 0.00221940 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00221940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 -0.00061 0.00009 -0.00277 -0.00300 2.63455 R2 2.64425 -0.00003 0.00340 -0.00505 -0.00217 2.64208 R3 2.05661 -0.00005 0.00056 -0.00078 -0.00022 2.05639 R4 2.65185 0.00613 0.00536 0.01644 0.02199 2.67384 R5 2.06011 0.00019 0.00227 -0.00123 0.00104 2.06115 R6 2.65035 0.00310 -0.00777 0.02249 0.01544 2.66579 R7 2.81130 0.00518 -0.07483 0.09926 0.02513 2.83643 R8 2.63815 0.01173 -0.00347 0.04259 0.03944 2.67758 R9 2.87502 -0.01661 -0.12783 0.03478 -0.09401 2.78101 R10 2.63842 -0.00032 0.00234 -0.00292 -0.00079 2.63764 R11 2.05818 0.00044 0.00197 0.00003 0.00200 2.06017 R12 2.05571 0.00030 0.00094 0.00031 0.00124 2.05695 R13 2.18899 -0.01308 -0.03079 -0.02270 -0.05348 2.13551 R14 2.77617 -0.03056 -0.06317 -0.04147 -0.10353 2.67265 R15 2.03443 0.00705 -0.00379 0.02935 0.02555 2.05999 R16 2.25521 -0.02277 -0.04983 -0.04295 -0.09278 2.16243 R17 3.39377 0.00489 -0.00636 0.01480 0.00772 3.40148 R18 2.09043 -0.00773 -0.03365 -0.00103 -0.03468 2.05576 R19 2.66051 0.04448 0.00572 0.01841 0.02413 2.68464 R20 3.19437 -0.01523 -0.01374 -0.00966 -0.02350 3.17087 A1 2.08869 0.00111 -0.00040 0.00241 0.00172 2.09041 A2 2.10282 -0.00129 -0.00400 -0.00241 -0.00629 2.09654 A3 2.09168 0.00018 0.00442 0.00000 0.00454 2.09621 A4 2.11348 0.00002 -0.00524 0.00564 0.00085 2.11434 A5 2.08934 -0.00132 -0.00335 -0.00676 -0.01035 2.07899 A6 2.08003 0.00131 0.00855 0.00127 0.00959 2.08962 A7 2.07330 0.00086 0.00384 0.00194 0.00557 2.07887 A8 2.02360 0.00483 -0.00337 0.02074 0.01527 2.03887 A9 2.16187 -0.00518 0.00382 -0.01061 -0.00742 2.15445 A10 2.09709 -0.00364 0.00347 -0.02213 -0.01968 2.07741 A11 2.11697 0.00168 0.02355 0.01606 0.03480 2.15177 A12 2.03826 0.00332 -0.01680 0.02653 0.00711 2.04537 A13 2.10643 0.00014 -0.00434 0.00868 0.00501 2.11143 A14 2.08375 0.00168 0.00588 0.00578 0.01131 2.09506 A15 2.09262 -0.00181 -0.00157 -0.01427 -0.01617 2.07645 A16 2.08724 0.00151 0.00270 0.00340 0.00591 2.09315 A17 2.09243 0.00000 0.00270 -0.00019 0.00261 2.09504 A18 2.10350 -0.00151 -0.00540 -0.00321 -0.00852 2.09499 A19 1.82319 0.00943 0.05149 0.05240 0.10439 1.92758 A20 1.97265 0.01094 0.02568 0.03401 0.05539 2.02803 A21 2.16010 -0.01571 -0.05036 -0.08584 -0.13624 2.02386 A22 1.75395 -0.00557 -0.02505 0.01433 -0.01764 1.73632 A23 1.79256 0.00480 0.02843 0.02187 0.05611 1.84867 A24 1.90272 -0.00174 -0.01599 -0.01023 -0.03252 1.87020 A25 1.64029 0.01743 0.05452 0.12560 0.18296 1.82325 A26 2.07258 -0.00518 -0.00328 0.00375 -0.00687 2.06571 A27 2.03795 -0.00142 -0.02538 -0.01895 -0.04951 1.98844 A28 1.87827 -0.00567 -0.01113 -0.03667 -0.05134 1.82693 A29 1.75061 0.00039 0.00884 0.01695 0.02689 1.77750 A30 1.99845 -0.00077 -0.00159 -0.04801 -0.05442 1.94403 A31 1.88964 -0.01229 -0.04310 -0.04101 -0.08304 1.80660 A32 1.73583 0.01015 0.01799 0.04290 0.05978 1.79561 A33 2.15836 -0.00463 -0.01282 -0.03813 -0.05259 2.10577 A34 2.26628 -0.00542 -0.02767 -0.01598 -0.04405 2.22223 D1 -0.00517 -0.00085 -0.00633 -0.00077 -0.00664 -0.01182 D2 -3.11885 -0.00111 -0.00485 -0.00700 -0.01143 -3.13028 D3 3.13681 -0.00005 -0.00073 0.00125 0.00060 3.13741 D4 0.02312 -0.00031 0.00076 -0.00497 -0.00418 0.01894 D5 0.01713 0.00081 0.00673 0.00352 0.01021 0.02734 D6 -3.12884 0.00080 0.00604 0.00458 0.01019 -3.11865 D7 -3.12485 0.00002 0.00121 0.00151 0.00297 -3.12188 D8 0.01237 0.00000 0.00052 0.00257 0.00295 0.01531 D9 -0.00623 -0.00034 -0.00140 -0.01367 -0.01536 -0.02160 D10 2.90894 0.00130 0.01722 0.03993 0.05774 2.96668 D11 3.10759 -0.00012 -0.00304 -0.00761 -0.01087 3.09673 D12 -0.26042 0.00152 0.01558 0.04599 0.06224 -0.19818 D13 0.00565 0.00157 0.00865 0.02544 0.03320 0.03885 D14 -2.86306 -0.00481 -0.02645 -0.06713 -0.09467 -2.95774 D15 -2.89037 -0.00167 -0.01040 -0.03719 -0.04831 -2.93869 D16 0.52410 -0.00805 -0.04549 -0.12975 -0.17618 0.34792 D17 1.01078 -0.00135 0.00274 -0.05015 -0.05272 0.95806 D18 2.90096 0.00171 0.00813 0.00844 0.01701 2.91796 D19 -1.02191 -0.00634 -0.05484 -0.07232 -0.12259 -1.14450 D20 -2.37002 0.00134 0.02233 0.00859 0.02590 -2.34412 D21 -0.47985 0.00440 0.02772 0.06718 0.09563 -0.38422 D22 1.88047 -0.00365 -0.03525 -0.01358 -0.04397 1.83651 D23 0.00637 -0.00165 -0.00837 -0.02321 -0.03026 -0.02389 D24 3.11805 -0.00136 -0.00945 -0.01617 -0.02417 3.09388 D25 2.88703 0.00426 0.03285 0.06413 0.09445 2.98148 D26 -0.28446 0.00455 0.03177 0.07117 0.10053 -0.18393 D27 -2.50776 0.00762 0.03824 0.09023 0.12591 -2.38185 D28 -0.54259 0.01022 0.05725 0.12636 0.18328 -0.35931 D29 1.96648 -0.00189 0.00131 0.00733 0.01038 1.97686 D30 0.89793 0.00248 0.00060 0.00789 0.00435 0.90228 D31 2.86310 0.00508 0.01961 0.04402 0.06171 2.92481 D32 -0.91101 -0.00703 -0.03633 -0.07502 -0.11119 -1.02220 D33 -0.01783 0.00044 0.00058 0.00843 0.00834 -0.00949 D34 3.12817 0.00045 0.00126 0.00735 0.00834 3.13650 D35 -3.12937 0.00009 0.00155 0.00101 0.00186 -3.12751 D36 0.01663 0.00010 0.00223 -0.00007 0.00185 0.01848 D37 0.56435 -0.00690 -0.03048 -0.03187 -0.06300 0.50135 D38 2.49771 0.00490 0.02458 0.04784 0.07148 2.56919 D39 -1.90952 0.00732 0.03995 0.07482 0.11603 -1.79349 D40 -1.79713 -0.00212 -0.01157 -0.02999 -0.04138 -1.83851 D41 0.47702 -0.00782 -0.03858 -0.07022 -0.11019 0.36683 D42 0.03391 0.01326 0.04688 0.10304 0.14815 0.18205 D43 2.30806 0.00756 0.01988 0.06281 0.07933 2.38739 D44 1.96329 0.00991 0.05002 0.07688 0.12628 2.08957 D45 -2.04575 0.00421 0.02301 0.03665 0.05747 -1.98828 D46 -0.54847 0.00889 0.04132 0.03370 0.07239 -0.47608 D47 1.53757 -0.00136 -0.00867 -0.00560 -0.01591 1.52166 Item Value Threshold Converged? Maximum Force 0.044480 0.000450 NO RMS Force 0.008221 0.000300 NO Maximum Displacement 0.234229 0.001800 NO RMS Displacement 0.058081 0.001200 NO Predicted change in Energy=-2.471332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410592 -1.494705 0.020498 2 6 0 -3.016818 -1.491887 0.052531 3 6 0 -2.286630 -0.280282 0.022907 4 6 0 -2.986916 0.941018 -0.066718 5 6 0 -4.403672 0.922062 -0.076514 6 6 0 -5.106351 -0.282947 -0.027661 7 1 0 -0.326765 -1.107936 -0.411497 8 1 0 -4.955398 -2.436494 0.040107 9 1 0 -2.484623 -2.443573 0.079241 10 6 0 -0.813070 -0.370887 0.293703 11 6 0 -2.329818 2.231502 -0.328665 12 1 0 -4.961822 1.858242 -0.100263 13 1 0 -6.194832 -0.279416 -0.031200 14 1 0 -2.824941 2.958202 0.403596 15 16 0 -0.567240 2.376926 0.006188 16 8 0 -0.518666 3.141501 1.202564 17 8 0 -0.050378 0.780649 -0.010470 18 1 0 -0.531057 -0.687271 1.298035 19 1 0 -2.588705 2.671519 -1.289289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394145 0.000000 3 C 2.446639 1.414934 0.000000 4 C 2.822624 2.436010 1.410676 0.000000 5 C 2.418724 2.786964 2.436674 1.416917 0.000000 6 C 1.398127 2.415391 2.820175 2.447779 1.395777 7 H 4.124785 2.756651 2.171357 3.375424 4.566648 8 H 1.088193 2.156509 3.431016 3.910744 3.405570 9 H 2.147826 1.090711 2.173063 3.424771 3.877436 10 C 3.778859 2.484212 1.500973 2.564489 3.834215 11 C 4.282073 3.805378 2.536636 1.471646 2.465579 12 H 3.400102 3.876823 3.427113 2.177769 1.090196 13 H 2.159425 3.402481 3.908577 3.432411 2.157280 14 H 4.742302 4.468037 3.304917 2.077609 2.620832 15 S 5.455372 4.579333 3.165017 2.814601 4.103862 16 O 6.167558 5.388100 4.028136 3.541957 4.653517 17 O 4.918298 3.737399 2.475381 2.941451 4.356091 18 H 4.163513 2.894425 2.207630 3.247325 4.413218 19 H 4.732043 4.395192 3.244416 2.155895 2.797414 6 7 8 9 10 6 C 0.000000 7 H 4.865427 0.000000 8 H 2.159894 4.836657 0.000000 9 H 3.398998 2.584783 2.471095 0.000000 10 C 4.306190 1.130062 4.635723 2.671350 0.000000 11 C 3.757950 3.894987 5.368412 4.695388 3.075759 12 H 2.147290 5.511700 4.297035 4.967328 4.726137 13 H 1.088493 5.938458 2.488829 4.296676 5.392337 14 H 3.986961 4.841356 5.811515 5.422194 3.891341 15 S 5.261141 3.518032 6.513532 5.188343 2.773729 16 O 5.855523 4.549696 7.221490 6.026599 3.639996 17 O 5.166662 1.950376 5.866156 4.040941 1.414303 18 H 4.780613 1.772342 4.921073 2.895942 1.090099 19 H 4.081558 4.491232 5.784490 5.296024 3.861991 11 12 13 14 15 11 C 0.000000 12 H 2.668133 0.000000 13 H 4.618607 2.468738 0.000000 14 H 1.144310 2.455614 4.693333 0.000000 15 S 1.799988 4.426366 6.223130 2.364958 0.000000 16 O 2.540282 4.804762 6.741195 2.447622 1.420651 17 O 2.720674 5.029070 6.235261 3.551251 1.677952 18 H 3.794856 5.297788 5.831944 4.399022 3.325580 19 H 1.087859 2.776128 4.826485 1.733163 2.418960 16 17 18 19 16 O 0.000000 17 O 2.695249 0.000000 18 H 3.829982 2.024358 0.000000 19 H 3.273420 3.413777 4.712710 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 3.191715 0.367840 0.134452 2 6 0 2.110692 1.245192 0.061760 3 6 0 0.784332 0.764680 -0.047401 4 6 0 0.561448 -0.626903 -0.109257 5 6 0 1.668827 -1.505523 -0.012340 6 6 0 2.968403 -1.012182 0.113793 7 1 0 -0.177091 2.628361 -0.610561 8 1 0 4.205349 0.755593 0.214186 9 1 0 2.297868 2.319705 0.067973 10 6 0 -0.316393 1.772308 0.113875 11 6 0 -0.741667 -1.221984 -0.446170 12 1 0 1.511276 -2.584275 -0.013336 13 1 0 3.807494 -1.701129 0.191857 14 1 0 -0.869551 -2.074715 0.306119 15 16 0 -2.219153 -0.213251 -0.247554 16 8 0 -2.824051 -0.738046 0.925877 17 8 0 -1.610452 1.350237 -0.270210 18 1 0 -0.406166 2.227103 1.100494 19 1 0 -0.750856 -1.756727 -1.393483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2446088 0.6970275 0.5597430 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 339.9897377727 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000536 -0.001426 -0.008057 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.636686088790E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9981 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 0.002940579 -0.000770901 -0.000650734 2 6 0.003091134 0.004902428 -0.001904368 3 6 -0.008249206 -0.000826587 0.016218622 4 6 -0.004165859 -0.018630267 -0.016089905 5 6 0.002179522 -0.003735022 0.001865714 6 6 0.001759750 0.004418182 0.000681634 7 1 -0.003772586 0.000020514 0.002706730 8 1 0.000039397 -0.000175267 -0.000152467 9 1 0.000416128 0.001067239 0.001346371 10 6 0.004283249 -0.006793387 -0.021339297 11 6 -0.016305361 0.014725692 0.027756750 12 1 0.001449646 -0.000360503 -0.001347672 13 1 -0.000208217 0.000167325 0.000092926 14 1 0.003794125 -0.000037490 -0.005879979 15 16 0.014037582 -0.020853007 -0.039547260 16 8 0.003222557 0.013531853 0.035681942 17 8 -0.000540733 0.015459061 0.000894723 18 1 -0.005310528 0.000217950 0.009950590 19 1 0.001338822 -0.002327812 -0.010284322 ------------------------------------------------------------------- Cartesian Forces: Max 0.039547260 RMS 0.011114236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037441749 RMS 0.005122067 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= -2.30D-02 DEPred=-2.47D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8767D+00 Trust test= 9.29D-01 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00803 0.01070 0.01397 0.01904 0.01999 Eigenvalues --- 0.02020 0.02121 0.02153 0.02196 0.02287 Eigenvalues --- 0.03911 0.04996 0.05492 0.06865 0.07619 Eigenvalues --- 0.08471 0.11299 0.12724 0.12925 0.13070 Eigenvalues --- 0.15374 0.15996 0.16000 0.16008 0.16038 Eigenvalues --- 0.21408 0.21998 0.22432 0.22617 0.23256 Eigenvalues --- 0.23974 0.24707 0.27538 0.33523 0.33653 Eigenvalues --- 0.33683 0.33686 0.33769 0.37170 0.37244 Eigenvalues --- 0.38894 0.39471 0.40396 0.42325 0.43710 Eigenvalues --- 0.46502 0.48545 0.50379 0.52695 1.15406 Eigenvalues --- 2.87853 RFO step: Lambda=-9.27974095D-03 EMin= 8.03265356D-03 Quartic linear search produced a step of 0.29305. Iteration 1 RMS(Cart)= 0.04930693 RMS(Int)= 0.00233849 Iteration 2 RMS(Cart)= 0.00250091 RMS(Int)= 0.00127856 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00127855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 -0.00270 -0.00088 -0.00522 -0.00630 2.62825 R2 2.64208 0.00079 -0.00064 0.00382 0.00289 2.64497 R3 2.05639 0.00013 -0.00006 0.00036 0.00029 2.05668 R4 2.67384 -0.00819 0.00644 -0.02566 -0.01912 2.65472 R5 2.06115 -0.00070 0.00030 -0.00239 -0.00208 2.05906 R6 2.66579 -0.00662 0.00452 -0.02184 -0.01755 2.64824 R7 2.83643 -0.00352 0.00736 -0.03707 -0.02965 2.80678 R8 2.67758 -0.00545 0.01156 -0.02159 -0.00985 2.66773 R9 2.78101 0.01109 -0.02755 0.05497 0.02674 2.80775 R10 2.63764 -0.00419 -0.00023 -0.00856 -0.00890 2.62874 R11 2.06017 -0.00102 0.00059 -0.00377 -0.00319 2.05699 R12 2.05695 0.00021 0.00036 0.00052 0.00089 2.05784 R13 2.13551 -0.00333 -0.01567 -0.00766 -0.02333 2.11218 R14 2.67265 0.00764 -0.03034 0.02484 -0.00485 2.66779 R15 2.05999 0.00773 0.00749 0.02191 0.02939 2.08938 R16 2.16243 -0.00543 -0.02719 -0.01099 -0.03818 2.12425 R17 3.40148 0.01308 0.00226 0.03265 0.03477 3.43625 R18 2.05576 0.00782 -0.01016 0.02543 0.01527 2.07102 R19 2.68464 0.03744 0.00707 0.02120 0.02827 2.71291 R20 3.17087 -0.00871 -0.00689 0.00547 -0.00081 3.17006 A1 2.09041 -0.00132 0.00051 -0.00486 -0.00457 2.08584 A2 2.09654 0.00054 -0.00184 0.00147 -0.00027 2.09627 A3 2.09621 0.00078 0.00133 0.00338 0.00481 2.10102 A4 2.11434 -0.00036 0.00025 -0.00351 -0.00309 2.11125 A5 2.07899 0.00108 -0.00303 0.00865 0.00551 2.08450 A6 2.08962 -0.00072 0.00281 -0.00493 -0.00223 2.08739 A7 2.07887 0.00247 0.00163 0.01053 0.01221 2.09108 A8 2.03887 -0.00290 0.00447 -0.01474 -0.01142 2.02745 A9 2.15445 0.00068 -0.00217 0.01330 0.00804 2.16249 A10 2.07741 -0.00021 -0.00577 -0.00055 -0.00691 2.07050 A11 2.15177 0.00083 0.01020 0.01363 0.01857 2.17034 A12 2.04537 -0.00026 0.00208 -0.00370 -0.00337 2.04199 A13 2.11143 0.00042 0.00147 0.00086 0.00265 2.11409 A14 2.09506 -0.00130 0.00331 -0.00956 -0.00645 2.08861 A15 2.07645 0.00089 -0.00474 0.00891 0.00398 2.08043 A16 2.09315 -0.00101 0.00173 -0.00295 -0.00136 2.09180 A17 2.09504 0.00067 0.00076 0.00271 0.00354 2.09858 A18 2.09499 0.00034 -0.00250 0.00024 -0.00219 2.09280 A19 1.92758 -0.00160 0.03059 -0.01170 0.01752 1.94510 A20 2.02803 0.00251 0.01623 0.01121 0.02466 2.05269 A21 2.02386 -0.00757 -0.03993 -0.06294 -0.10277 1.92109 A22 1.73632 0.00264 -0.00517 0.04748 0.03999 1.77630 A23 1.84867 0.00351 0.01644 0.02252 0.04002 1.88869 A24 1.87020 0.00221 -0.00953 0.01126 -0.00070 1.86950 A25 1.82325 0.00402 0.05361 0.03538 0.08969 1.91294 A26 2.06571 -0.00212 -0.00201 0.00166 -0.00637 2.05935 A27 1.98844 -0.00078 -0.01451 -0.02856 -0.04662 1.94182 A28 1.82693 0.00134 -0.01504 0.02674 0.01003 1.83696 A29 1.77750 0.00078 0.00788 0.01706 0.02594 1.80344 A30 1.94403 -0.00186 -0.01595 -0.03508 -0.05452 1.88951 A31 1.80660 0.00232 -0.02433 0.01298 -0.01189 1.79471 A32 1.79561 -0.00123 0.01752 -0.01118 0.00583 1.80144 A33 2.10577 -0.00566 -0.01541 -0.04066 -0.05651 2.04926 A34 2.22223 0.00149 -0.01291 0.00091 -0.01219 2.21005 D1 -0.01182 -0.00015 -0.00195 0.00112 -0.00069 -0.01251 D2 -3.13028 -0.00024 -0.00335 -0.00971 -0.01318 3.13973 D3 3.13741 -0.00008 0.00018 0.00268 0.00294 3.14035 D4 0.01894 -0.00017 -0.00123 -0.00816 -0.00954 0.00940 D5 0.02734 0.00002 0.00299 0.00231 0.00538 0.03272 D6 -3.11865 0.00015 0.00299 0.00219 0.00499 -3.11366 D7 -3.12188 -0.00005 0.00087 0.00074 0.00171 -3.12017 D8 0.01531 0.00008 0.00086 0.00063 0.00132 0.01663 D9 -0.02160 0.00001 -0.00450 -0.01059 -0.01540 -0.03700 D10 2.96668 0.00179 0.01692 0.05347 0.06999 3.03667 D11 3.09673 0.00013 -0.00318 0.00048 -0.00279 3.09394 D12 -0.19818 0.00190 0.01824 0.06454 0.08260 -0.11558 D13 0.03885 0.00023 0.00973 0.01636 0.02594 0.06478 D14 -2.95774 -0.00274 -0.02774 -0.06154 -0.08944 -3.04718 D15 -2.93869 -0.00135 -0.01416 -0.04958 -0.06466 -3.00335 D16 0.34792 -0.00432 -0.05163 -0.12748 -0.18004 0.16787 D17 0.95806 -0.00355 -0.01545 -0.07563 -0.09212 0.86594 D18 2.91796 0.00023 0.00498 -0.01665 -0.01123 2.90673 D19 -1.14450 -0.00149 -0.03593 -0.05103 -0.08517 -1.22967 D20 -2.34412 -0.00154 0.00759 -0.00895 -0.00255 -2.34666 D21 -0.38422 0.00224 0.02802 0.05002 0.07834 -0.30588 D22 1.83651 0.00051 -0.01288 0.01565 0.00440 1.84091 D23 -0.02389 -0.00028 -0.00887 -0.01289 -0.02123 -0.04512 D24 3.09388 -0.00018 -0.00708 -0.00277 -0.00910 3.08478 D25 2.98148 0.00261 0.02768 0.06171 0.08754 3.06902 D26 -0.18393 0.00271 0.02946 0.07183 0.09966 -0.08427 D27 -2.38185 0.00233 0.03690 0.06459 0.10047 -2.28138 D28 -0.35931 0.00577 0.05371 0.12489 0.17871 -0.18060 D29 1.97686 -0.00054 0.00304 0.03691 0.04136 2.01822 D30 0.90228 -0.00060 0.00127 -0.01219 -0.01287 0.88940 D31 2.92481 0.00284 0.01808 0.04812 0.06536 2.99018 D32 -1.02220 -0.00346 -0.03258 -0.03987 -0.07198 -1.09418 D33 -0.00949 0.00019 0.00245 0.00362 0.00575 -0.00374 D34 3.13650 0.00006 0.00244 0.00373 0.00612 -3.14056 D35 -3.12751 0.00012 0.00055 -0.00615 -0.00618 -3.13369 D36 0.01848 -0.00001 0.00054 -0.00604 -0.00581 0.01268 D37 0.50135 -0.00045 -0.01846 0.02215 0.00352 0.50486 D38 2.56919 0.00049 0.02095 0.04406 0.06567 2.63486 D39 -1.79349 0.00597 0.03400 0.09028 0.12558 -1.66790 D40 -1.83851 0.00172 -0.01213 -0.00910 -0.02028 -1.85879 D41 0.36683 -0.00416 -0.03229 -0.05415 -0.08613 0.28069 D42 0.18205 0.00661 0.04341 0.05592 0.09890 0.28095 D43 2.38739 0.00072 0.02325 0.01086 0.03304 2.42043 D44 2.08957 0.00742 0.03701 0.07455 0.11080 2.20036 D45 -1.98828 0.00153 0.01684 0.02950 0.04494 -1.94334 D46 -0.47608 0.00212 0.02121 -0.01429 0.00683 -0.46925 D47 1.52166 0.00120 -0.00466 -0.02737 -0.03169 1.48997 Item Value Threshold Converged? Maximum Force 0.037442 0.000450 NO RMS Force 0.005122 0.000300 NO Maximum Displacement 0.167118 0.001800 NO RMS Displacement 0.049138 0.001200 NO Predicted change in Energy=-6.939701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.394623 -1.504947 0.033436 2 6 0 -3.004875 -1.482955 0.083203 3 6 0 -2.299189 -0.269005 0.040335 4 6 0 -2.997320 0.938123 -0.098755 5 6 0 -4.408576 0.905600 -0.112919 6 6 0 -5.100836 -0.299102 -0.045528 7 1 0 -0.374878 -1.137567 -0.420055 8 1 0 -4.927149 -2.453540 0.066455 9 1 0 -2.456423 -2.422342 0.146429 10 6 0 -0.829986 -0.358151 0.239247 11 6 0 -2.351484 2.265143 -0.270511 12 1 0 -4.968478 1.837529 -0.166536 13 1 0 -6.189716 -0.301117 -0.058876 14 1 0 -2.798913 2.998948 0.454024 15 16 0 -0.554327 2.378768 -0.017842 16 8 0 -0.452022 3.053066 1.245423 17 8 0 -0.056159 0.778189 -0.081566 18 1 0 -0.604467 -0.619402 1.289655 19 1 0 -2.588874 2.698987 -1.248523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390812 0.000000 3 C 2.432785 1.404815 0.000000 4 C 2.817538 2.427917 1.401389 0.000000 5 C 2.415027 2.777416 2.419235 1.411702 0.000000 6 C 1.399656 2.410629 2.803125 2.440971 1.391069 7 H 4.061893 2.699897 2.160864 3.359900 4.532062 8 H 1.088349 2.153475 3.417463 3.905754 3.403663 9 H 2.147323 1.089608 2.161676 3.412538 3.866958 10 C 3.750218 2.453503 1.485285 2.547923 3.811483 11 C 4.298882 3.821030 2.553677 1.485795 2.470794 12 H 3.397270 3.865710 3.406667 2.167715 1.088510 13 H 2.163351 3.400020 3.891924 3.424719 2.152103 14 H 4.796692 4.501930 3.331722 2.142878 2.700841 15 S 5.462028 4.574746 3.171534 2.837291 4.127287 16 O 6.147235 5.333226 3.987533 3.571882 4.702236 17 O 4.903896 3.719522 2.478438 2.945556 4.354395 18 H 4.089934 2.821916 2.134400 3.174794 4.331755 19 H 4.751548 4.408535 3.248699 2.142297 2.795916 6 7 8 9 10 6 C 0.000000 7 H 4.814351 0.000000 8 H 2.164328 4.763576 0.000000 9 H 3.396751 2.510854 2.472217 0.000000 10 C 4.280742 1.117717 4.605134 2.629601 0.000000 11 C 3.766286 3.937990 5.386425 4.707162 3.075139 12 H 2.144143 5.478743 4.297588 4.955287 4.702424 13 H 1.088963 5.885783 2.498541 4.298746 5.368318 14 H 4.052842 4.873470 5.865937 5.440799 3.897809 15 S 5.276599 3.543810 6.517660 5.166780 2.762754 16 O 5.874952 4.510119 7.193013 5.933423 3.576542 17 O 5.158548 1.971363 5.847438 4.007075 1.411735 18 H 4.701345 1.801198 4.852408 2.826181 1.105653 19 H 4.092149 4.506360 5.809065 5.309562 3.827955 11 12 13 14 15 11 C 0.000000 12 H 2.653738 0.000000 13 H 4.621959 2.465120 0.000000 14 H 1.124106 2.537913 4.759311 0.000000 15 S 1.818385 4.449694 6.240279 2.376015 0.000000 16 O 2.554767 4.885646 6.772951 2.477325 1.435612 17 O 2.741395 5.025962 6.227835 3.569499 1.677524 18 H 3.715749 5.215515 5.754550 4.313506 3.271252 19 H 1.095938 2.752330 4.835488 1.741481 2.399270 16 17 18 19 16 O 0.000000 17 O 2.663208 0.000000 18 H 3.675897 2.033261 0.000000 19 H 3.303222 3.386133 4.625141 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 3.182776 0.397282 0.148377 2 6 0 2.086458 1.251428 0.094677 3 6 0 0.781186 0.745614 -0.023313 4 6 0 0.576885 -0.636444 -0.133168 5 6 0 1.694021 -1.494715 -0.042178 6 6 0 2.981371 -0.986930 0.099094 7 1 0 -0.136940 2.612178 -0.608390 8 1 0 4.188084 0.804345 0.238699 9 1 0 2.244567 2.328753 0.134903 10 6 0 -0.317591 1.740821 0.067918 11 6 0 -0.743769 -1.271912 -0.377380 12 1 0 1.548807 -2.573088 -0.071833 13 1 0 3.829031 -1.667207 0.166450 14 1 0 -0.906353 -2.100852 0.364267 15 16 0 -2.227927 -0.227796 -0.260672 16 8 0 -2.817560 -0.649273 0.978550 17 8 0 -1.607829 1.329333 -0.330779 18 1 0 -0.402137 2.118820 1.103504 19 1 0 -0.763139 -1.789555 -1.343170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2640565 0.6947223 0.5615402 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 340.2881649136 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006790 -0.000092 -0.001250 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709320007634E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-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 -0.001084474 -0.001224470 0.000362415 2 6 -0.001497393 -0.003293002 -0.000915399 3 6 -0.006847576 0.005045563 0.000208415 4 6 -0.001742995 0.000620836 -0.002348834 5 6 -0.000114914 0.001215559 -0.000383656 6 6 -0.001169508 0.000093125 -0.000232544 7 1 0.000123016 0.000275343 0.000355718 8 1 -0.000384611 0.000163629 -0.000114248 9 1 0.000166299 -0.000454044 0.000903038 10 6 0.008784940 -0.006033416 0.000971464 11 6 -0.005683683 0.001692162 0.009117454 12 1 0.000199992 0.000667626 -0.000906184 13 1 -0.000097654 -0.000408940 0.000098681 14 1 -0.000743221 -0.002651700 -0.001127022 15 16 0.003902325 -0.013998989 -0.022563836 16 8 0.004733415 0.006456387 0.023010232 17 8 0.000696660 0.012591192 -0.004023380 18 1 0.001138739 -0.000274390 0.004307487 19 1 -0.000379356 -0.000482469 -0.006719801 ------------------------------------------------------------------- Cartesian Forces: Max 0.023010232 RMS 0.005773968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023617660 RMS 0.003325042 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= -7.26D-03 DEPred=-6.94D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 2.4000D+00 1.4883D+00 Trust test= 1.05D+00 RLast= 4.96D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00783 0.01005 0.01406 0.01732 0.01994 Eigenvalues --- 0.02013 0.02122 0.02152 0.02195 0.02286 Eigenvalues --- 0.03482 0.05224 0.05554 0.07103 0.07355 Eigenvalues --- 0.08465 0.11831 0.12553 0.12838 0.13036 Eigenvalues --- 0.15718 0.16000 0.16006 0.16008 0.16070 Eigenvalues --- 0.21955 0.21998 0.22689 0.22757 0.24094 Eigenvalues --- 0.24408 0.27293 0.27564 0.33516 0.33652 Eigenvalues --- 0.33683 0.33695 0.33760 0.37178 0.37247 Eigenvalues --- 0.37665 0.39815 0.40529 0.42310 0.43895 Eigenvalues --- 0.46288 0.48503 0.51334 0.52214 1.12656 Eigenvalues --- 2.77919 RFO step: Lambda=-3.84553190D-03 EMin= 7.83433690D-03 Quartic linear search produced a step of 0.29838. Iteration 1 RMS(Cart)= 0.05534225 RMS(Int)= 0.00202039 Iteration 2 RMS(Cart)= 0.00216007 RMS(Int)= 0.00065432 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00065431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62825 0.00212 -0.00188 0.00515 0.00332 2.63158 R2 2.64497 0.00120 0.00086 0.00367 0.00460 2.64956 R3 2.05668 0.00004 0.00009 0.00018 0.00026 2.05695 R4 2.65472 0.00502 -0.00571 0.01464 0.00892 2.66364 R5 2.05906 0.00053 -0.00062 0.00205 0.00142 2.06048 R6 2.64824 0.00100 -0.00524 0.00249 -0.00331 2.64494 R7 2.80678 0.01239 -0.00885 0.05713 0.04817 2.85495 R8 2.66773 0.00053 -0.00294 0.00021 -0.00279 2.66494 R9 2.80775 -0.00124 0.00798 -0.01604 -0.00850 2.79924 R10 2.62874 0.00145 -0.00265 0.00327 0.00063 2.62937 R11 2.05699 0.00051 -0.00095 0.00189 0.00094 2.05793 R12 2.05784 0.00010 0.00027 0.00043 0.00069 2.05854 R13 2.11218 -0.00035 -0.00696 -0.00441 -0.01137 2.10081 R14 2.66779 0.00606 -0.00145 0.00996 0.00889 2.67669 R15 2.08938 0.00439 0.00877 0.01545 0.02423 2.11361 R16 2.12425 -0.00216 -0.01139 -0.01231 -0.02370 2.10055 R17 3.43625 0.00712 0.01037 0.01137 0.02180 3.45804 R18 2.07102 0.00589 0.00456 0.01761 0.02217 2.09319 R19 2.71291 0.02362 0.00844 0.01213 0.02056 2.73347 R20 3.17006 -0.00770 -0.00024 -0.00770 -0.00741 3.16265 A1 2.08584 0.00018 -0.00136 0.00119 -0.00023 2.08561 A2 2.09627 0.00035 -0.00008 0.00227 0.00219 2.09845 A3 2.10102 -0.00052 0.00144 -0.00333 -0.00190 2.09912 A4 2.11125 -0.00012 -0.00092 0.00006 -0.00100 2.11025 A5 2.08450 -0.00003 0.00164 -0.00113 0.00054 2.08504 A6 2.08739 0.00015 -0.00067 0.00114 0.00050 2.08789 A7 2.09108 -0.00170 0.00364 -0.00622 -0.00262 2.08847 A8 2.02745 0.00155 -0.00341 0.00550 0.00238 2.02982 A9 2.16249 0.00018 0.00240 0.00283 0.00236 2.16485 A10 2.07050 0.00163 -0.00206 0.00739 0.00546 2.07596 A11 2.17034 -0.00086 0.00554 0.00065 0.00304 2.17338 A12 2.04199 -0.00076 -0.00101 -0.00778 -0.00824 2.03375 A13 2.11409 -0.00004 0.00079 -0.00083 -0.00025 2.11383 A14 2.08861 -0.00052 -0.00192 -0.00371 -0.00555 2.08306 A15 2.08043 0.00057 0.00119 0.00458 0.00585 2.08629 A16 2.09180 0.00009 -0.00041 0.00026 -0.00023 2.09157 A17 2.09858 -0.00047 0.00106 -0.00287 -0.00179 2.09680 A18 2.09280 0.00038 -0.00065 0.00264 0.00202 2.09482 A19 1.94510 -0.00016 0.00523 0.00334 0.00866 1.95376 A20 2.05269 -0.00225 0.00736 -0.01453 -0.00883 2.04387 A21 1.92109 0.00177 -0.03066 0.00824 -0.02250 1.89859 A22 1.77630 0.00045 0.01193 -0.00509 0.00689 1.78319 A23 1.88869 -0.00009 0.01194 0.00948 0.02138 1.91007 A24 1.86950 0.00027 -0.00021 -0.00069 -0.00125 1.86825 A25 1.91294 -0.00269 0.02676 -0.00685 0.02004 1.93298 A26 2.05935 0.00047 -0.00190 0.00550 -0.00015 2.05920 A27 1.94182 -0.00027 -0.01391 -0.02120 -0.03614 1.90568 A28 1.83696 0.00281 0.00299 0.02749 0.03050 1.86746 A29 1.80344 0.00131 0.00774 0.01666 0.02515 1.82860 A30 1.88951 -0.00136 -0.01627 -0.01716 -0.03461 1.85490 A31 1.79471 0.00433 -0.00355 0.02683 0.02344 1.81815 A32 1.80144 0.00211 0.00174 0.00933 0.01013 1.81157 A33 2.04926 -0.00531 -0.01686 -0.04575 -0.06243 1.98683 A34 2.21005 -0.00032 -0.00364 -0.01614 -0.02039 2.18965 D1 -0.01251 0.00019 -0.00021 0.01109 0.01083 -0.00167 D2 3.13973 -0.00001 -0.00393 0.00381 -0.00029 3.13943 D3 3.14035 -0.00002 0.00088 -0.00177 -0.00088 3.13947 D4 0.00940 -0.00022 -0.00285 -0.00904 -0.01201 -0.00261 D5 0.03272 -0.00034 0.00160 -0.01877 -0.01710 0.01561 D6 -3.11366 -0.00017 0.00149 -0.01219 -0.01070 -3.12436 D7 -3.12017 -0.00012 0.00051 -0.00584 -0.00536 -3.12553 D8 0.01663 0.00004 0.00039 0.00073 0.00104 0.01768 D9 -0.03700 0.00025 -0.00460 0.01466 0.00997 -0.02703 D10 3.03667 0.00068 0.02088 0.04795 0.06844 3.10511 D11 3.09394 0.00045 -0.00083 0.02194 0.02111 3.11505 D12 -0.11558 0.00088 0.02465 0.05523 0.07958 -0.03600 D13 0.06478 -0.00043 0.00774 -0.03157 -0.02376 0.04102 D14 -3.04718 -0.00108 -0.02669 -0.04177 -0.06866 -3.11584 D15 -3.00335 -0.00094 -0.01929 -0.06764 -0.08700 -3.09034 D16 0.16787 -0.00159 -0.05372 -0.07784 -0.13189 0.03599 D17 0.86594 0.00032 -0.02749 -0.01963 -0.04709 0.81886 D18 2.90673 -0.00079 -0.00335 -0.03405 -0.03739 2.86934 D19 -1.22967 -0.00065 -0.02541 -0.03918 -0.06440 -1.29407 D20 -2.34666 0.00069 -0.00076 0.01479 0.01401 -2.33265 D21 -0.30588 -0.00042 0.02337 0.00036 0.02371 -0.28217 D22 1.84091 -0.00027 0.00131 -0.00476 -0.00330 1.83761 D23 -0.04512 0.00021 -0.00633 0.02388 0.01759 -0.02753 D24 3.08478 0.00036 -0.00272 0.02829 0.02570 3.11047 D25 3.06902 0.00081 0.02612 0.03345 0.05910 3.12812 D26 -0.08427 0.00096 0.02974 0.03786 0.06720 -0.01707 D27 -2.28138 0.00055 0.02998 0.04967 0.07944 -2.20194 D28 -0.18060 0.00245 0.05332 0.08497 0.13823 -0.04238 D29 2.01822 0.00068 0.01234 0.04535 0.05820 2.07642 D30 0.88940 -0.00012 -0.00384 0.03939 0.03533 0.92473 D31 2.99018 0.00178 0.01950 0.07468 0.09411 3.08429 D32 -1.09418 0.00000 -0.02148 0.03506 0.01408 -1.08010 D33 -0.00374 0.00010 0.00171 0.00107 0.00278 -0.00096 D34 -3.14056 -0.00006 0.00183 -0.00547 -0.00360 3.13902 D35 -3.13369 -0.00004 -0.00184 -0.00327 -0.00527 -3.13895 D36 0.01268 -0.00020 -0.00173 -0.00980 -0.01165 0.00103 D37 0.50486 0.00239 0.00105 0.06198 0.06255 0.56741 D38 2.63486 0.00124 0.01959 0.05406 0.07355 2.70841 D39 -1.66790 0.00143 0.03747 0.06213 0.09979 -1.56811 D40 -1.85879 0.00310 -0.00605 0.01454 0.00881 -1.84998 D41 0.28069 -0.00007 -0.02570 -0.02093 -0.04640 0.23430 D42 0.28095 0.00214 0.02951 0.03134 0.06104 0.34199 D43 2.42043 -0.00103 0.00986 -0.00413 0.00583 2.42626 D44 2.20036 0.00433 0.03306 0.05551 0.08820 2.28856 D45 -1.94334 0.00117 0.01341 0.02003 0.03299 -1.91035 D46 -0.46925 -0.00218 0.00204 -0.04994 -0.04777 -0.51702 D47 1.48997 0.00200 -0.00945 -0.03242 -0.04195 1.44802 Item Value Threshold Converged? Maximum Force 0.023618 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.190148 0.001800 NO RMS Displacement 0.055437 0.001200 NO Predicted change in Energy=-2.489238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401750 -1.506015 0.050066 2 6 0 -3.011589 -1.478118 0.127053 3 6 0 -2.307542 -0.258407 0.068626 4 6 0 -3.010740 0.939770 -0.101307 5 6 0 -4.419222 0.902006 -0.160382 6 6 0 -5.109926 -0.303525 -0.085416 7 1 0 -0.373070 -1.142409 -0.431242 8 1 0 -4.934185 -2.454361 0.094343 9 1 0 -2.461514 -2.413411 0.234449 10 6 0 -0.805957 -0.344777 0.210842 11 6 0 -2.379715 2.275659 -0.208274 12 1 0 -4.974322 1.833270 -0.263084 13 1 0 -6.198292 -0.311854 -0.130453 14 1 0 -2.814271 2.977269 0.536358 15 16 0 -0.560200 2.381380 -0.044603 16 8 0 -0.355309 2.952444 1.268503 17 8 0 -0.054543 0.791511 -0.177142 18 1 0 -0.556993 -0.552550 1.281276 19 1 0 -2.629155 2.718345 -1.192520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392571 0.000000 3 C 2.437741 1.409536 0.000000 4 C 2.817745 2.428648 1.399640 0.000000 5 C 2.417263 2.780115 2.420371 1.410226 0.000000 6 C 1.402088 2.414090 2.806977 2.439798 1.391400 7 H 4.073589 2.717751 2.184836 3.376629 4.541403 8 H 1.088489 2.156501 3.423760 3.906155 3.405183 9 H 2.149856 1.090361 2.166852 3.414411 3.870465 10 C 3.782069 2.481188 1.510775 2.570712 3.840307 11 C 4.296094 3.821329 2.550171 1.481295 2.459432 12 H 3.402460 3.869086 3.405417 2.163371 1.089008 13 H 2.164757 3.403170 3.896207 3.424603 2.153937 14 H 4.780837 4.478497 3.308345 2.143973 2.714412 15 S 5.466106 4.575424 3.167728 2.843695 4.134489 16 O 6.142974 5.290426 3.944677 3.602575 4.770890 17 O 4.922241 3.740036 2.497745 2.960884 4.366110 18 H 4.148147 2.865998 2.149758 3.187385 4.371604 19 H 4.746718 4.415635 3.248842 2.121245 2.751133 6 7 8 9 10 6 C 0.000000 7 H 4.822978 0.000000 8 H 2.165478 4.775063 0.000000 9 H 3.401179 2.533808 2.476976 0.000000 10 C 4.314350 1.111701 4.637476 2.649655 0.000000 11 C 3.757836 3.969828 5.384235 4.710634 3.085297 12 H 2.148452 5.482196 4.302691 4.959440 4.726919 13 H 1.089330 5.891817 2.497767 4.302698 5.403225 14 H 4.052189 4.885433 5.847394 5.410639 3.895546 15 S 5.283028 3.549873 6.521920 5.165548 2.749106 16 O 5.919528 4.433652 7.181803 5.856429 3.491905 17 O 5.173433 1.976379 5.866882 4.029198 1.416442 18 H 4.760153 1.820571 4.917876 2.861092 1.118472 19 H 4.063446 4.535955 5.807415 5.329096 3.830952 11 12 13 14 15 11 C 0.000000 12 H 2.632622 0.000000 13 H 4.613330 2.473308 0.000000 14 H 1.111562 2.571704 4.765980 0.000000 15 S 1.829918 4.453385 6.248917 2.402797 0.000000 16 O 2.595597 4.993355 6.837629 2.565764 1.446492 17 O 2.758640 5.029601 6.242215 3.592036 1.673601 18 H 3.679652 5.252617 5.820238 4.255564 3.219613 19 H 1.107669 2.673391 4.800920 1.757932 2.389944 16 17 18 19 16 O 0.000000 17 O 2.617247 0.000000 18 H 3.510815 2.045957 0.000000 19 H 3.358840 3.372286 4.594810 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 3.181172 0.438062 0.162345 2 6 0 2.066183 1.271778 0.131202 3 6 0 0.767189 0.739211 0.005585 4 6 0 0.595033 -0.643925 -0.122047 5 6 0 1.729277 -1.480392 -0.071524 6 6 0 3.007951 -0.950177 0.069398 7 1 0 -0.176261 2.603459 -0.633156 8 1 0 4.179471 0.861280 0.257708 9 1 0 2.201360 2.351169 0.205565 10 6 0 -0.369559 1.733969 0.032053 11 6 0 -0.714685 -1.314831 -0.291629 12 1 0 1.600208 -2.559504 -0.140775 13 1 0 3.871551 -1.612959 0.108829 14 1 0 -0.854586 -2.105573 0.476957 15 16 0 -2.220820 -0.275741 -0.270408 16 8 0 -2.821480 -0.548960 1.016799 17 8 0 -1.632261 1.283320 -0.424900 18 1 0 -0.509841 2.092609 1.082138 19 1 0 -0.724214 -1.855680 -1.258233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2694925 0.6902541 0.5611474 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 339.9208676640 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010630 0.000568 -0.005349 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736575524903E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-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 0.000637533 0.000753665 -0.000145463 2 6 0.000111634 0.000623386 0.000160305 3 6 0.006230810 -0.001321880 -0.003570894 4 6 0.000205217 -0.001921209 0.004062287 5 6 -0.002708460 -0.000506210 -0.000801390 6 6 0.000002310 -0.000588824 0.000053963 7 1 -0.000493854 -0.000018688 0.000095330 8 1 -0.000061956 0.000341025 0.000178114 9 1 -0.000013451 0.000319010 0.000275221 10 6 -0.005861955 -0.001276382 0.009374816 11 6 0.002844976 0.002107797 -0.003405298 12 1 -0.000391791 0.000090979 -0.000280647 13 1 0.000237807 -0.000314115 -0.000074443 14 1 -0.000788876 -0.000743291 0.001621115 15 16 -0.000392990 -0.006928491 -0.011041326 16 8 0.002811498 0.002585101 0.013208240 17 8 -0.002955578 0.005608159 -0.005358090 18 1 0.000548313 0.000189576 -0.002526370 19 1 0.000038813 0.001000392 -0.001825472 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208240 RMS 0.003442321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013409071 RMS 0.001865605 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= -2.73D-03 DEPred=-2.49D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.5031D+00 1.1758D+00 Trust test= 1.09D+00 RLast= 3.92D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00963 0.01333 0.01510 0.01993 Eigenvalues --- 0.02013 0.02122 0.02156 0.02199 0.02286 Eigenvalues --- 0.03528 0.05533 0.05751 0.07138 0.07336 Eigenvalues --- 0.08460 0.11824 0.12482 0.12754 0.13015 Eigenvalues --- 0.15177 0.16000 0.16006 0.16019 0.16064 Eigenvalues --- 0.22000 0.22148 0.22395 0.22713 0.24254 Eigenvalues --- 0.24532 0.27188 0.31293 0.33488 0.33656 Eigenvalues --- 0.33682 0.33700 0.33790 0.36934 0.37244 Eigenvalues --- 0.38564 0.39943 0.41772 0.42218 0.43626 Eigenvalues --- 0.46747 0.48512 0.51879 0.52567 1.10260 Eigenvalues --- 2.69043 RFO step: Lambda=-1.80318014D-03 EMin= 7.33690342D-03 Quartic linear search produced a step of 0.24950. Iteration 1 RMS(Cart)= 0.05203145 RMS(Int)= 0.00176994 Iteration 2 RMS(Cart)= 0.00188352 RMS(Int)= 0.00043777 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00043776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63158 -0.00067 0.00083 -0.00156 -0.00061 2.63097 R2 2.64956 -0.00084 0.00115 -0.00198 -0.00059 2.64897 R3 2.05695 -0.00026 0.00007 -0.00092 -0.00086 2.05609 R4 2.66364 -0.00133 0.00223 -0.00265 -0.00054 2.66310 R5 2.06048 -0.00025 0.00036 -0.00075 -0.00040 2.06008 R6 2.64494 0.00036 -0.00082 0.00168 0.00046 2.64540 R7 2.85495 -0.00592 0.01202 -0.02388 -0.01203 2.84292 R8 2.66494 0.00301 -0.00070 0.00940 0.00858 2.67352 R9 2.79924 0.00311 -0.00212 0.01787 0.01574 2.81499 R10 2.62937 -0.00009 0.00016 0.00005 0.00032 2.62969 R11 2.05793 0.00030 0.00023 0.00120 0.00143 2.05936 R12 2.05854 -0.00023 0.00017 -0.00075 -0.00057 2.05796 R13 2.10081 -0.00023 -0.00284 -0.00246 -0.00530 2.09551 R14 2.67669 0.00202 0.00222 0.00524 0.00742 2.68411 R15 2.11361 -0.00233 0.00604 -0.00348 0.00257 2.11617 R16 2.10055 0.00093 -0.00591 -0.00080 -0.00671 2.09384 R17 3.45804 -0.00005 0.00544 0.00237 0.00797 3.46602 R18 2.09319 0.00201 0.00553 0.01004 0.01558 2.10877 R19 2.73347 0.01341 0.00513 0.00758 0.01271 2.74618 R20 3.16265 -0.00479 -0.00185 -0.00748 -0.00919 3.15345 A1 2.08561 0.00070 -0.00006 0.00265 0.00256 2.08817 A2 2.09845 -0.00014 0.00055 0.00049 0.00104 2.09949 A3 2.09912 -0.00056 -0.00047 -0.00314 -0.00362 2.09551 A4 2.11025 0.00038 -0.00025 0.00064 0.00000 2.11025 A5 2.08504 -0.00003 0.00014 0.00073 0.00105 2.08609 A6 2.08789 -0.00035 0.00013 -0.00137 -0.00106 2.08683 A7 2.08847 0.00003 -0.00065 0.00056 -0.00013 2.08834 A8 2.02982 -0.00116 0.00059 -0.00396 -0.00226 2.02756 A9 2.16485 0.00113 0.00059 0.00337 0.00243 2.16729 A10 2.07596 -0.00039 0.00136 -0.00059 0.00071 2.07668 A11 2.17338 -0.00107 0.00076 -0.00462 -0.00512 2.16826 A12 2.03375 0.00146 -0.00206 0.00531 0.00436 2.03811 A13 2.11383 -0.00066 -0.00006 -0.00198 -0.00244 2.11140 A14 2.08306 0.00063 -0.00139 0.00265 0.00146 2.08452 A15 2.08629 0.00003 0.00146 -0.00068 0.00098 2.08726 A16 2.09157 -0.00005 -0.00006 0.00004 -0.00005 2.09152 A17 2.09680 -0.00029 -0.00045 -0.00262 -0.00306 2.09374 A18 2.09482 0.00034 0.00050 0.00257 0.00308 2.09790 A19 1.95376 -0.00164 0.00216 -0.01282 -0.01029 1.94347 A20 2.04387 -0.00068 -0.00220 -0.01122 -0.01526 2.02860 A21 1.89859 0.00243 -0.00561 0.02043 0.01514 1.91373 A22 1.78319 0.00030 0.00172 -0.00471 -0.00261 1.78058 A23 1.91007 -0.00040 0.00533 0.00211 0.00738 1.91745 A24 1.86825 -0.00015 -0.00031 0.00578 0.00595 1.87420 A25 1.93298 -0.00179 0.00500 -0.00726 -0.00196 1.93103 A26 2.05920 -0.00107 -0.00004 -0.00655 -0.00821 2.05099 A27 1.90568 0.00175 -0.00902 0.00476 -0.00429 1.90139 A28 1.86746 0.00139 0.00761 0.00688 0.01487 1.88234 A29 1.82860 0.00041 0.00628 0.01193 0.01830 1.84690 A30 1.85490 -0.00049 -0.00863 -0.00747 -0.01608 1.83883 A31 1.81815 0.00242 0.00585 0.01701 0.02286 1.84101 A32 1.81157 -0.00015 0.00253 -0.00501 -0.00381 1.80776 A33 1.98683 -0.00258 -0.01558 -0.03401 -0.04913 1.93770 A34 2.18965 0.00061 -0.00509 -0.01220 -0.01891 2.17074 D1 -0.00167 0.00001 0.00270 0.00249 0.00518 0.00351 D2 3.13943 -0.00007 -0.00007 0.00137 0.00128 3.14071 D3 3.13947 0.00004 -0.00022 -0.00006 -0.00029 3.13918 D4 -0.00261 -0.00004 -0.00300 -0.00118 -0.00419 -0.00680 D5 0.01561 -0.00020 -0.00427 -0.01543 -0.01969 -0.00408 D6 -3.12436 -0.00011 -0.00267 -0.01067 -0.01334 -3.13770 D7 -3.12553 -0.00023 -0.00134 -0.01289 -0.01423 -3.13976 D8 0.01768 -0.00014 0.00026 -0.00812 -0.00788 0.00980 D9 -0.02703 0.00031 0.00249 0.02569 0.02818 0.00115 D10 3.10511 -0.00004 0.01708 0.02211 0.03914 -3.13893 D11 3.11505 0.00039 0.00527 0.02681 0.03208 -3.13605 D12 -0.03600 0.00004 0.01986 0.02323 0.04305 0.00705 D13 0.04102 -0.00046 -0.00593 -0.04024 -0.04615 -0.00513 D14 -3.11584 -0.00030 -0.01713 -0.03204 -0.04917 3.11818 D15 -3.09034 -0.00007 -0.02171 -0.03633 -0.05802 3.13482 D16 0.03599 0.00009 -0.03291 -0.02812 -0.06104 -0.02506 D17 0.81886 0.00057 -0.01175 -0.01600 -0.02765 0.79120 D18 2.86934 -0.00081 -0.00933 -0.04044 -0.04963 2.81971 D19 -1.29407 0.00048 -0.01607 -0.02424 -0.04050 -1.33457 D20 -2.33265 0.00020 0.00350 -0.01977 -0.01615 -2.34880 D21 -0.28217 -0.00118 0.00592 -0.04422 -0.03812 -0.32029 D22 1.83761 0.00011 -0.00082 -0.02801 -0.02900 1.80861 D23 -0.02753 0.00027 0.00439 0.02775 0.03212 0.00459 D24 3.11047 0.00029 0.00641 0.02599 0.03239 -3.14033 D25 3.12812 0.00015 0.01474 0.02028 0.03500 -3.12007 D26 -0.01707 0.00017 0.01677 0.01852 0.03526 0.01820 D27 -2.20194 0.00083 0.01982 0.05273 0.07263 -2.12931 D28 -0.04238 0.00031 0.03449 0.05052 0.08492 0.04255 D29 2.07642 0.00032 0.01452 0.03963 0.05412 2.13054 D30 0.92473 0.00097 0.00881 0.06071 0.06964 0.99437 D31 3.08429 0.00045 0.02348 0.05851 0.08194 -3.11696 D32 -1.08010 0.00046 0.00351 0.04761 0.05114 -1.02896 D33 -0.00096 0.00007 0.00069 0.00029 0.00099 0.00003 D34 3.13902 -0.00002 -0.00090 -0.00448 -0.00539 3.13363 D35 -3.13895 0.00005 -0.00131 0.00205 0.00072 -3.13823 D36 0.00103 -0.00004 -0.00291 -0.00272 -0.00565 -0.00462 D37 0.56741 0.00311 0.01561 0.09416 0.10943 0.67684 D38 2.70841 0.00086 0.01835 0.06786 0.08598 2.79439 D39 -1.56811 0.00049 0.02490 0.07034 0.09532 -1.47279 D40 -1.84998 0.00273 0.00220 0.02601 0.02848 -1.82150 D41 0.23430 0.00083 -0.01158 -0.00685 -0.01843 0.21587 D42 0.34199 0.00071 0.01523 0.01717 0.03253 0.37451 D43 2.42626 -0.00120 0.00145 -0.01569 -0.01438 2.41188 D44 2.28856 0.00156 0.02201 0.03036 0.05243 2.34100 D45 -1.91035 -0.00035 0.00823 -0.00250 0.00553 -1.90482 D46 -0.51702 -0.00264 -0.01192 -0.06538 -0.07691 -0.59393 D47 1.44802 -0.00102 -0.01047 -0.06348 -0.07377 1.37425 Item Value Threshold Converged? Maximum Force 0.013409 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.197833 0.001800 NO RMS Displacement 0.052328 0.001200 NO Predicted change in Energy=-1.054009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.397110 -1.507058 0.062572 2 6 0 -3.009017 -1.468719 0.162976 3 6 0 -2.310989 -0.247040 0.083926 4 6 0 -3.020966 0.945857 -0.096649 5 6 0 -4.430867 0.895243 -0.202378 6 6 0 -5.111922 -0.315741 -0.123919 7 1 0 -0.403984 -1.150181 -0.421443 8 1 0 -4.925702 -2.456159 0.122733 9 1 0 -2.455121 -2.396272 0.308820 10 6 0 -0.813497 -0.329631 0.201974 11 6 0 -2.390841 2.293903 -0.165206 12 1 0 -4.990786 1.819339 -0.344256 13 1 0 -6.198068 -0.339299 -0.199497 14 1 0 -2.803291 2.958205 0.619826 15 16 0 -0.561186 2.379770 -0.070100 16 8 0 -0.264107 2.847755 1.273246 17 8 0 -0.083620 0.793460 -0.270669 18 1 0 -0.528365 -0.487174 1.273375 19 1 0 -2.658857 2.769967 -1.138237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392247 0.000000 3 C 2.437212 1.409252 0.000000 4 C 2.817075 2.428522 1.399884 0.000000 5 C 2.417103 2.782706 2.425008 1.414766 0.000000 6 C 1.401774 2.415341 2.809474 2.442226 1.391572 7 H 4.038154 2.688719 2.169731 3.368599 4.521895 8 H 1.088036 2.156464 3.423220 3.905107 3.403300 9 H 2.150038 1.090150 2.165768 3.413855 3.872850 10 C 3.774659 2.473732 1.504407 2.566898 3.840467 11 C 4.303986 3.827162 2.554375 1.489626 2.473730 12 H 3.403362 3.872469 3.410949 2.168980 1.089767 13 H 2.162357 3.402502 3.898490 3.428729 2.155713 14 H 4.773820 4.455186 3.286813 2.147152 2.753332 15 S 5.462541 4.566954 3.160011 2.847337 4.146776 16 O 6.124691 5.234422 3.896404 3.618577 4.832355 17 O 4.899962 3.723365 2.483857 2.946439 4.348974 18 H 4.180119 2.889645 2.156432 3.184901 4.395275 19 H 4.770368 4.447721 3.273687 2.131527 2.744166 6 7 8 9 10 6 C 0.000000 7 H 4.790563 0.000000 8 H 2.162615 4.737894 0.000000 9 H 3.402126 2.508623 2.478303 0.000000 10 C 4.310784 1.108897 4.630187 2.641467 0.000000 11 C 3.770441 3.984341 5.391801 4.714507 3.083143 12 H 2.149834 5.464684 4.301418 4.962608 4.729291 13 H 1.089027 5.854759 2.490751 4.301067 5.399526 14 H 4.074513 4.870293 5.836700 5.374790 3.865714 15 S 5.289412 3.550875 6.517085 5.151810 2.734692 16 O 5.954921 4.344540 7.154415 5.764588 3.397828 17 O 5.151279 1.975628 5.844702 4.016741 1.420368 18 H 4.794873 1.824132 4.953529 2.878786 1.119830 19 H 4.070376 4.578844 5.834469 5.368939 3.848250 11 12 13 14 15 11 C 0.000000 12 H 2.648959 0.000000 13 H 4.629244 2.477539 0.000000 14 H 1.108011 2.647944 4.803055 0.000000 15 S 1.834137 4.473322 6.259754 2.416116 0.000000 16 O 2.626574 5.100534 6.894793 2.624235 1.453218 17 O 2.754218 5.013793 6.218896 3.588274 1.668735 18 H 3.643174 5.277304 5.859756 4.180077 3.166287 19 H 1.115912 2.640454 4.803622 1.774001 2.386084 16 17 18 19 16 O 0.000000 17 O 2.576116 0.000000 18 H 3.345382 2.054724 0.000000 19 H 3.399430 3.360223 4.578628 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 3.170613 0.471990 0.169153 2 6 0 2.040564 1.285082 0.154233 3 6 0 0.751828 0.731003 0.019520 4 6 0 0.603204 -0.655852 -0.099724 5 6 0 1.758327 -1.472628 -0.088323 6 6 0 3.027164 -0.916834 0.044411 7 1 0 -0.179470 2.575110 -0.643568 8 1 0 4.161037 0.910650 0.271427 9 1 0 2.154314 2.364844 0.252218 10 6 0 -0.392777 1.707259 0.012928 11 6 0 -0.708993 -1.350906 -0.218155 12 1 0 1.651190 -2.553075 -0.181861 13 1 0 3.907299 -1.558026 0.059071 14 1 0 -0.835755 -2.087944 0.599399 15 16 0 -2.217518 -0.309181 -0.274874 16 8 0 -2.823960 -0.432784 1.039961 17 8 0 -1.621425 1.230563 -0.516817 18 1 0 -0.592893 2.059932 1.056765 19 1 0 -0.721921 -1.941503 -1.164879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2884588 0.6888008 0.5634800 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 340.0868153713 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011798 0.000602 -0.002895 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.750730700066E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 0.000932529 0.000123325 -0.000322462 2 6 -0.001071499 0.000134939 0.000135699 3 6 0.001632423 -0.000143850 -0.002798340 4 6 -0.001145941 0.002200096 0.002729053 5 6 0.001393596 -0.000014298 -0.000200995 6 6 0.000561238 0.000681682 0.000335660 7 1 0.001219801 -0.001251655 -0.000148084 8 1 -0.000029629 -0.000092895 0.000263610 9 1 -0.000059311 0.000037577 -0.000143260 10 6 -0.001623827 0.001448744 0.009815071 11 6 0.002154382 -0.002062201 -0.007337820 12 1 0.000267101 -0.000343981 0.000179916 13 1 0.000096251 0.000032346 -0.000246265 14 1 -0.000670480 -0.000440969 0.001522545 15 16 -0.001658519 -0.003424374 -0.004585944 16 8 0.000593719 0.001858131 0.007948534 17 8 -0.002742807 0.001109940 -0.006077462 18 1 0.000079950 0.000280784 -0.003565608 19 1 0.000071023 -0.000133341 0.002496152 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815071 RMS 0.002536216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008067327 RMS 0.001207593 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= -1.42D-03 DEPred=-1.05D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.5031D+00 9.9726D-01 Trust test= 1.34D+00 RLast= 3.32D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00971 0.01168 0.01466 0.01995 Eigenvalues --- 0.02013 0.02123 0.02163 0.02202 0.02286 Eigenvalues --- 0.03594 0.04950 0.05855 0.07213 0.07355 Eigenvalues --- 0.08565 0.11256 0.12357 0.12739 0.12901 Eigenvalues --- 0.15779 0.16000 0.16008 0.16019 0.16153 Eigenvalues --- 0.21941 0.22004 0.22210 0.22699 0.24266 Eigenvalues --- 0.24506 0.27032 0.32535 0.33546 0.33671 Eigenvalues --- 0.33689 0.33748 0.33958 0.37094 0.37639 Eigenvalues --- 0.38757 0.39831 0.42036 0.43453 0.46591 Eigenvalues --- 0.47143 0.49175 0.51789 0.52253 1.10362 Eigenvalues --- 2.61755 RFO step: Lambda=-1.29347717D-03 EMin= 5.12059682D-03 Quartic linear search produced a step of 0.68971. Iteration 1 RMS(Cart)= 0.05916294 RMS(Int)= 0.00307853 Iteration 2 RMS(Cart)= 0.00305787 RMS(Int)= 0.00102232 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00102225 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 -0.00107 -0.00042 -0.00260 -0.00283 2.62813 R2 2.64897 -0.00011 -0.00041 0.00030 0.00036 2.64933 R3 2.05609 0.00011 -0.00059 0.00050 -0.00009 2.05600 R4 2.66310 -0.00013 -0.00037 0.00001 -0.00063 2.66247 R5 2.06008 -0.00008 -0.00028 -0.00041 -0.00069 2.05940 R6 2.64540 -0.00027 0.00032 -0.00111 -0.00110 2.64430 R7 2.84292 -0.00131 -0.00830 0.00138 -0.00744 2.83547 R8 2.67352 -0.00216 0.00592 -0.00912 -0.00339 2.67013 R9 2.81499 -0.00296 0.01086 -0.01240 -0.00086 2.81413 R10 2.62969 -0.00088 0.00022 -0.00277 -0.00228 2.62741 R11 2.05936 -0.00045 0.00099 -0.00230 -0.00131 2.05805 R12 2.05796 -0.00008 -0.00039 -0.00038 -0.00078 2.05719 R13 2.09551 0.00146 -0.00366 0.00742 0.00377 2.09928 R14 2.68411 0.00051 0.00512 0.00607 0.01039 2.69450 R15 2.11617 -0.00343 0.00177 -0.01112 -0.00935 2.10682 R16 2.09384 0.00106 -0.00463 0.00533 0.00070 2.09454 R17 3.46602 -0.00259 0.00550 0.00049 0.00658 3.47259 R18 2.10877 -0.00225 0.01074 -0.00472 0.00602 2.11479 R19 2.74618 0.00807 0.00877 0.00592 0.01469 2.76087 R20 3.15345 -0.00146 -0.00634 -0.00214 -0.00871 3.14474 A1 2.08817 -0.00014 0.00177 -0.00072 0.00105 2.08923 A2 2.09949 0.00002 0.00072 0.00029 0.00100 2.10049 A3 2.09551 0.00012 -0.00249 0.00047 -0.00204 2.09347 A4 2.11025 -0.00010 0.00000 -0.00076 -0.00150 2.10875 A5 2.08609 0.00002 0.00073 0.00040 0.00149 2.08759 A6 2.08683 0.00008 -0.00073 0.00036 0.00000 2.08683 A7 2.08834 -0.00030 -0.00009 -0.00134 -0.00109 2.08724 A8 2.02756 0.00026 -0.00156 0.00523 0.00614 2.03370 A9 2.16729 0.00004 0.00168 -0.00388 -0.00504 2.16224 A10 2.07668 0.00040 0.00049 0.00253 0.00279 2.07947 A11 2.16826 0.00014 -0.00353 -0.00071 -0.00583 2.16243 A12 2.03811 -0.00054 0.00301 -0.00190 0.00290 2.04101 A13 2.11140 0.00004 -0.00168 -0.00026 -0.00251 2.10889 A14 2.08452 -0.00007 0.00101 -0.00139 -0.00010 2.08442 A15 2.08726 0.00003 0.00068 0.00164 0.00260 2.08987 A16 2.09152 0.00010 -0.00004 0.00055 0.00060 2.09212 A17 2.09374 0.00001 -0.00211 -0.00001 -0.00217 2.09157 A18 2.09790 -0.00011 0.00212 -0.00049 0.00158 2.09948 A19 1.94347 0.00001 -0.00710 0.00047 -0.00567 1.93780 A20 2.02860 -0.00089 -0.01053 -0.01736 -0.03275 1.99585 A21 1.91373 0.00179 0.01044 0.02175 0.03314 1.94687 A22 1.78058 -0.00021 -0.00180 -0.00167 -0.00234 1.77825 A23 1.91745 -0.00087 0.00509 -0.00937 -0.00459 1.91285 A24 1.87420 -0.00005 0.00410 0.00410 0.00983 1.88403 A25 1.93103 -0.00166 -0.00135 -0.01900 -0.01994 1.91109 A26 2.05099 0.00017 -0.00566 0.00012 -0.00746 2.04353 A27 1.90139 0.00103 -0.00296 0.00997 0.00752 1.90891 A28 1.88234 0.00032 0.01026 -0.00067 0.01014 1.89248 A29 1.84690 0.00001 0.01262 0.00107 0.01358 1.86048 A30 1.83883 0.00020 -0.01109 0.01009 -0.00066 1.83816 A31 1.84101 -0.00044 0.01576 -0.00007 0.01528 1.85629 A32 1.80776 0.00015 -0.00263 -0.00883 -0.01511 1.79264 A33 1.93770 -0.00006 -0.03388 -0.00999 -0.04271 1.89499 A34 2.17074 -0.00084 -0.01305 -0.02041 -0.03850 2.13224 D1 0.00351 -0.00008 0.00358 -0.00320 0.00036 0.00387 D2 3.14071 -0.00004 0.00088 -0.00183 -0.00102 3.13969 D3 3.13918 0.00006 -0.00020 0.00434 0.00417 -3.13983 D4 -0.00680 0.00009 -0.00289 0.00571 0.00278 -0.00402 D5 -0.00408 0.00002 -0.01358 0.00100 -0.01253 -0.01661 D6 -3.13770 -0.00005 -0.00920 -0.00471 -0.01389 3.13159 D7 -3.13976 -0.00012 -0.00982 -0.00652 -0.01633 3.12709 D8 0.00980 -0.00018 -0.00544 -0.01224 -0.01769 -0.00790 D9 0.00115 0.00010 0.01943 0.00444 0.02377 0.02492 D10 -3.13893 -0.00022 0.02700 -0.00258 0.02431 -3.11462 D11 -3.13605 0.00006 0.02213 0.00307 0.02515 -3.11090 D12 0.00705 -0.00025 0.02969 -0.00394 0.02569 0.03274 D13 -0.00513 -0.00006 -0.03183 -0.00345 -0.03519 -0.04032 D14 3.11818 -0.00008 -0.03391 -0.00929 -0.04302 3.07516 D15 3.13482 0.00028 -0.04002 0.00417 -0.03576 3.09906 D16 -0.02506 0.00027 -0.04210 -0.00167 -0.04359 -0.06865 D17 0.79120 0.00023 -0.01907 -0.03838 -0.05704 0.73416 D18 2.81971 -0.00063 -0.03423 -0.05199 -0.08547 2.73424 D19 -1.33457 0.00010 -0.02793 -0.04169 -0.07030 -1.40488 D20 -2.34880 -0.00010 -0.01114 -0.04575 -0.05648 -2.40528 D21 -0.32029 -0.00096 -0.02629 -0.05936 -0.08491 -0.40520 D22 1.80861 -0.00024 -0.02000 -0.04906 -0.06974 1.73887 D23 0.00459 0.00000 0.02215 0.00133 0.02339 0.02799 D24 -3.14033 -0.00003 0.02234 0.00046 0.02276 -3.11756 D25 -3.12007 0.00001 0.02414 0.00672 0.03078 -3.08929 D26 0.01820 -0.00002 0.02432 0.00586 0.03015 0.04834 D27 -2.12931 0.00046 0.05009 0.04054 0.09081 -2.03849 D28 0.04255 -0.00043 0.05857 0.02280 0.08148 0.12402 D29 2.13054 0.00077 0.03733 0.04414 0.08139 2.21193 D30 0.99437 0.00045 0.04803 0.03487 0.08314 1.07752 D31 -3.11696 -0.00044 0.05651 0.01712 0.07381 -3.04315 D32 -1.02896 0.00077 0.03527 0.03846 0.07372 -0.95525 D33 0.00003 0.00002 0.00068 -0.00008 0.00061 0.00064 D34 3.13363 0.00009 -0.00371 0.00565 0.00196 3.13559 D35 -3.13823 0.00005 0.00050 0.00079 0.00125 -3.13699 D36 -0.00462 0.00012 -0.00390 0.00652 0.00259 -0.00203 D37 0.67684 0.00190 0.07547 0.10022 0.17451 0.85135 D38 2.79439 0.00128 0.05930 0.09009 0.14879 2.94318 D39 -1.47279 0.00021 0.06575 0.08046 0.14638 -1.32641 D40 -1.82150 0.00154 0.01964 0.02661 0.04686 -1.77464 D41 0.21587 0.00136 -0.01271 0.01162 -0.00106 0.21481 D42 0.37451 -0.00032 0.02243 0.00013 0.02278 0.39730 D43 2.41188 -0.00050 -0.00992 -0.01486 -0.02514 2.38675 D44 2.34100 -0.00007 0.03616 0.00574 0.04241 2.38341 D45 -1.90482 -0.00025 0.00381 -0.00925 -0.00551 -1.91033 D46 -0.59393 -0.00216 -0.05304 -0.07366 -0.12544 -0.71937 D47 1.37425 -0.00261 -0.05088 -0.08255 -0.13261 1.24163 Item Value Threshold Converged? Maximum Force 0.008067 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.251095 0.001800 NO RMS Displacement 0.060079 0.001200 NO Predicted change in Energy=-9.702861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392665 -1.504954 0.066719 2 6 0 -3.008161 -1.460002 0.190441 3 6 0 -2.314144 -0.237603 0.094855 4 6 0 -3.029209 0.949744 -0.097346 5 6 0 -4.433646 0.891658 -0.241113 6 6 0 -5.108618 -0.321211 -0.160575 7 1 0 -0.415411 -1.167976 -0.364390 8 1 0 -4.920945 -2.452978 0.143454 9 1 0 -2.453327 -2.380844 0.368886 10 6 0 -0.819401 -0.305207 0.207010 11 6 0 -2.402907 2.300412 -0.130170 12 1 0 -4.992363 1.810469 -0.413445 13 1 0 -6.191481 -0.355111 -0.267083 14 1 0 -2.789395 2.907975 0.712448 15 16 0 -0.566879 2.372199 -0.104031 16 8 0 -0.187948 2.714881 1.264716 17 8 0 -0.134474 0.791584 -0.393844 18 1 0 -0.491270 -0.374239 1.270273 19 1 0 -2.706052 2.827427 -1.069713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390747 0.000000 3 C 2.434588 1.408920 0.000000 4 C 2.812734 2.426961 1.399304 0.000000 5 C 2.416648 2.783622 2.424952 1.412971 0.000000 6 C 1.401963 2.414949 2.807369 2.437882 1.390368 7 H 4.014717 2.667483 2.163721 3.374609 4.517024 8 H 1.087988 2.155679 3.421353 3.900662 3.401755 9 H 2.149307 1.089786 2.165167 3.412012 3.873375 10 C 3.771908 2.474772 1.500469 2.559450 3.833545 11 C 4.298687 3.822282 2.549516 1.489173 2.474025 12 H 3.403267 3.872689 3.409666 2.166735 1.089072 13 H 2.160857 3.400536 3.895966 3.425117 2.155247 14 H 4.739344 4.404495 3.240670 2.132591 2.770988 15 S 5.449597 4.553278 3.146992 2.843676 4.142787 16 O 6.076335 5.151439 3.821838 3.611605 4.859797 17 O 4.859876 3.697176 2.459475 2.914175 4.303049 18 H 4.236501 2.946126 2.173280 3.172451 4.407847 19 H 4.785986 4.478985 3.302153 2.139070 2.723667 6 7 8 9 10 6 C 0.000000 7 H 4.773337 0.000000 8 H 2.161501 4.712639 0.000000 9 H 3.401910 2.482306 2.478943 0.000000 10 C 4.304969 1.110889 4.630294 2.646543 0.000000 11 C 3.767586 4.004337 5.386102 4.708052 3.067642 12 H 2.149771 5.460955 4.300258 4.962444 4.719604 13 H 1.088617 5.833798 2.486735 4.299052 5.393190 14 H 4.070455 4.838259 5.797161 5.310610 3.802746 15 S 5.280630 3.552966 6.503958 5.135538 2.707216 16 O 5.955024 4.216907 7.096848 5.648085 3.261657 17 O 5.102435 1.979816 5.807424 4.002891 1.425868 18 H 4.834257 1.818762 5.021244 2.947648 1.114883 19 H 4.063591 4.659159 5.853221 5.409207 3.873353 11 12 13 14 15 11 C 0.000000 12 H 2.650579 0.000000 13 H 4.628590 2.479726 0.000000 14 H 1.108382 2.706515 4.814707 0.000000 15 S 1.837617 4.471710 6.253076 2.427606 0.000000 16 O 2.650196 5.168810 6.914743 2.666423 1.460989 17 O 2.737129 4.963628 6.165900 3.570938 1.664124 18 H 3.573423 5.278986 5.903917 4.045426 3.072027 19 H 1.119099 2.586911 4.787586 1.785926 2.390782 16 17 18 19 16 O 0.000000 17 O 2.540226 0.000000 18 H 3.103981 2.062943 0.000000 19 H 3.435561 3.348801 4.542186 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 3.153777 0.506137 0.166248 2 6 0 2.011742 1.299816 0.168794 3 6 0 0.732728 0.724849 0.032438 4 6 0 0.607858 -0.664557 -0.077149 5 6 0 1.774900 -1.460838 -0.098124 6 6 0 3.033902 -0.883195 0.021727 7 1 0 -0.203185 2.568089 -0.606479 8 1 0 4.137581 0.958130 0.273718 9 1 0 2.106583 2.379440 0.283027 10 6 0 -0.429626 1.673490 0.011981 11 6 0 -0.697348 -1.378515 -0.142988 12 1 0 1.684005 -2.540739 -0.205962 13 1 0 3.926965 -1.505601 0.010054 14 1 0 -0.801960 -2.040307 0.739961 15 16 0 -2.210716 -0.344761 -0.276798 16 8 0 -2.801597 -0.305484 1.058794 17 8 0 -1.595691 1.160930 -0.628858 18 1 0 -0.715572 1.992969 1.041122 19 1 0 -0.712250 -2.042490 -1.043709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3098358 0.6922387 0.5699801 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 340.7679386057 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.013381 0.000413 -0.003160 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764030480149E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 -0.000529590 -0.000229783 0.000066330 2 6 -0.000162487 -0.000150136 -0.000077040 3 6 -0.000481542 -0.001613133 -0.000117272 4 6 0.000341802 0.002488798 0.001207518 5 6 0.000676353 0.000544386 -0.000165633 6 6 -0.000210370 -0.000269660 0.000037161 7 1 0.001586451 -0.000621056 0.000410762 8 1 -0.000001808 -0.000266244 0.000050056 9 1 0.000074471 -0.000208085 -0.000404216 10 6 0.002042558 0.002110766 0.004550294 11 6 0.002864050 -0.000080290 -0.007071837 12 1 -0.000109181 -0.000085894 0.000345984 13 1 -0.000199558 0.000171899 -0.000132083 14 1 0.000214127 0.000664460 0.000698864 15 16 -0.002265007 0.000017912 0.001039497 16 8 -0.001662815 0.001933315 0.003002357 17 8 -0.001789139 -0.003710421 -0.006027799 18 1 -0.000986396 0.000294620 -0.001948234 19 1 0.000598081 -0.000991455 0.004535289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071837 RMS 0.001900211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004436529 RMS 0.001049992 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= -1.33D-03 DEPred=-9.70D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 2.5031D+00 1.3513D+00 Trust test= 1.37D+00 RLast= 4.50D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.01060 0.01114 0.01458 0.01998 Eigenvalues --- 0.02012 0.02123 0.02160 0.02199 0.02286 Eigenvalues --- 0.03601 0.04242 0.06016 0.07130 0.07429 Eigenvalues --- 0.08696 0.11814 0.12307 0.12659 0.12764 Eigenvalues --- 0.15989 0.16001 0.16012 0.16040 0.16637 Eigenvalues --- 0.21706 0.22002 0.22019 0.22643 0.24295 Eigenvalues --- 0.24598 0.27718 0.32545 0.33490 0.33673 Eigenvalues --- 0.33693 0.33749 0.33878 0.37261 0.37754 Eigenvalues --- 0.38560 0.39726 0.42028 0.43434 0.46411 Eigenvalues --- 0.46660 0.48883 0.51717 0.53085 1.12761 Eigenvalues --- 2.59977 RFO step: Lambda=-9.38038050D-04 EMin= 3.25508669D-03 Quartic linear search produced a step of 0.62482. Iteration 1 RMS(Cart)= 0.05321386 RMS(Int)= 0.00330385 Iteration 2 RMS(Cart)= 0.00325039 RMS(Int)= 0.00140577 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00140570 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 0.00059 -0.00177 0.00237 0.00077 2.62890 R2 2.64933 0.00038 0.00022 0.00117 0.00189 2.65122 R3 2.05600 0.00024 -0.00006 0.00064 0.00058 2.05658 R4 2.66247 0.00070 -0.00039 0.00128 0.00057 2.66304 R5 2.05940 0.00015 -0.00043 0.00046 0.00003 2.05942 R6 2.64430 0.00130 -0.00069 0.00513 0.00439 2.64869 R7 2.83547 0.00125 -0.00465 0.00184 -0.00368 2.83179 R8 2.67013 -0.00024 -0.00212 0.00265 0.00037 2.67050 R9 2.81413 -0.00110 -0.00054 0.00499 0.00577 2.81989 R10 2.62741 0.00060 -0.00142 0.00274 0.00165 2.62906 R11 2.05805 -0.00007 -0.00082 0.00041 -0.00041 2.05763 R12 2.05719 0.00021 -0.00048 0.00069 0.00020 2.05739 R13 2.09928 0.00085 0.00235 0.00318 0.00553 2.10481 R14 2.69450 -0.00050 0.00649 0.00152 0.00652 2.70102 R15 2.10682 -0.00217 -0.00584 -0.00801 -0.01386 2.09297 R16 2.09454 0.00082 0.00044 0.00498 0.00541 2.09995 R17 3.47259 -0.00433 0.00411 -0.00165 0.00345 3.47605 R18 2.11479 -0.00444 0.00376 -0.01239 -0.00862 2.10617 R19 2.76087 0.00283 0.00918 0.00318 0.01236 2.77322 R20 3.14474 0.00284 -0.00544 0.00327 -0.00275 3.14199 A1 2.08923 -0.00018 0.00066 -0.00008 0.00064 2.08987 A2 2.10049 -0.00005 0.00062 -0.00042 0.00017 2.10066 A3 2.09347 0.00022 -0.00127 0.00050 -0.00081 2.09266 A4 2.10875 0.00004 -0.00093 0.00009 -0.00161 2.10714 A5 2.08759 -0.00007 0.00093 0.00008 0.00139 2.08898 A6 2.08683 0.00003 0.00000 -0.00015 0.00023 2.08706 A7 2.08724 -0.00004 -0.00068 0.00088 0.00100 2.08824 A8 2.03370 0.00108 0.00383 0.00770 0.01455 2.04824 A9 2.16224 -0.00104 -0.00315 -0.00858 -0.01554 2.14670 A10 2.07947 -0.00024 0.00175 -0.00161 -0.00010 2.07938 A11 2.16243 0.00062 -0.00364 -0.00027 -0.00547 2.15696 A12 2.04101 -0.00038 0.00181 0.00214 0.00570 2.04671 A13 2.10889 0.00029 -0.00157 0.00040 -0.00161 2.10728 A14 2.08442 -0.00001 -0.00006 0.00142 0.00158 2.08601 A15 2.08987 -0.00028 0.00163 -0.00183 0.00002 2.08989 A16 2.09212 0.00013 0.00038 0.00063 0.00123 2.09336 A17 2.09157 0.00013 -0.00136 0.00047 -0.00101 2.09056 A18 2.09948 -0.00026 0.00099 -0.00108 -0.00021 2.09927 A19 1.93780 0.00115 -0.00354 0.00974 0.00770 1.94550 A20 1.99585 -0.00002 -0.02046 -0.01078 -0.03798 1.95787 A21 1.94687 -0.00031 0.02071 0.00340 0.02530 1.97216 A22 1.77825 -0.00079 -0.00146 -0.00257 -0.00189 1.77636 A23 1.91285 -0.00048 -0.00287 -0.00564 -0.00910 1.90375 A24 1.88403 0.00039 0.00614 0.00517 0.01356 1.89758 A25 1.91109 0.00005 -0.01246 -0.00468 -0.01697 1.89412 A26 2.04353 0.00036 -0.00466 -0.00181 -0.00821 2.03533 A27 1.90891 0.00047 0.00470 0.01118 0.01652 1.92543 A28 1.89248 -0.00095 0.00634 -0.00942 -0.00281 1.88968 A29 1.86048 -0.00048 0.00849 -0.00565 0.00277 1.86325 A30 1.83816 0.00047 -0.00041 0.01041 0.01035 1.84852 A31 1.85629 -0.00283 0.00955 -0.01414 -0.00534 1.85095 A32 1.79264 0.00070 -0.00944 -0.00601 -0.02030 1.77234 A33 1.89499 0.00207 -0.02668 0.01263 -0.01286 1.88213 A34 2.13224 -0.00137 -0.02406 -0.01996 -0.05136 2.08087 D1 0.00387 -0.00001 0.00023 0.00298 0.00323 0.00710 D2 3.13969 0.00013 -0.00064 0.00738 0.00666 -3.13684 D3 -3.13983 -0.00002 0.00260 0.00011 0.00277 -3.13707 D4 -0.00402 0.00012 0.00174 0.00450 0.00619 0.00218 D5 -0.01661 0.00005 -0.00783 0.00220 -0.00556 -0.02216 D6 3.13159 0.00001 -0.00868 -0.00089 -0.00956 3.12203 D7 3.12709 0.00006 -0.01021 0.00507 -0.00509 3.12200 D8 -0.00790 0.00002 -0.01105 0.00198 -0.00910 -0.01699 D9 0.02492 -0.00009 0.01485 -0.00928 0.00538 0.03029 D10 -3.11462 -0.00015 0.01519 -0.00899 0.00608 -3.10854 D11 -3.11090 -0.00023 0.01571 -0.01367 0.00195 -3.10895 D12 0.03274 -0.00029 0.01605 -0.01338 0.00265 0.03540 D13 -0.04032 0.00015 -0.02199 0.01027 -0.01154 -0.05186 D14 3.07516 0.00014 -0.02688 0.02240 -0.00413 3.07102 D15 3.09906 0.00021 -0.02235 0.00998 -0.01224 3.08682 D16 -0.06865 0.00020 -0.02724 0.02211 -0.00484 -0.07349 D17 0.73416 -0.00030 -0.03564 -0.05372 -0.08851 0.64565 D18 2.73424 -0.00054 -0.05340 -0.05720 -0.10936 2.62488 D19 -1.40488 -0.00028 -0.04393 -0.05581 -0.10077 -1.50565 D20 -2.40528 -0.00036 -0.03529 -0.05343 -0.08781 -2.49309 D21 -0.40520 -0.00060 -0.05305 -0.05691 -0.10865 -0.51385 D22 1.73887 -0.00034 -0.04358 -0.05552 -0.10006 1.63880 D23 0.02799 -0.00010 0.01462 -0.00521 0.00927 0.03726 D24 -3.11756 -0.00019 0.01422 -0.00708 0.00712 -3.11045 D25 -3.08929 -0.00011 0.01923 -0.01648 0.00250 -3.08680 D26 0.04834 -0.00020 0.01884 -0.01834 0.00034 0.04868 D27 -2.03849 0.00020 0.05674 0.01545 0.07223 -1.96626 D28 0.12402 -0.00077 0.05091 -0.00277 0.04826 0.17228 D29 2.21193 0.00048 0.05085 0.01853 0.06931 2.28125 D30 1.07752 0.00020 0.05195 0.02728 0.07943 1.15694 D31 -3.04315 -0.00078 0.04612 0.00906 0.05546 -2.98770 D32 -0.95525 0.00047 0.04606 0.03037 0.07651 -0.87874 D33 0.00064 0.00000 0.00038 -0.00110 -0.00075 -0.00011 D34 3.13559 0.00005 0.00122 0.00201 0.00328 3.13887 D35 -3.13699 0.00009 0.00078 0.00076 0.00141 -3.13558 D36 -0.00203 0.00014 0.00162 0.00387 0.00543 0.00340 D37 0.85135 0.00047 0.10904 0.07344 0.18058 1.03193 D38 2.94318 0.00134 0.09297 0.07812 0.17020 3.11337 D39 -1.32641 0.00060 0.09146 0.07262 0.16435 -1.16205 D40 -1.77464 -0.00028 0.02928 0.00956 0.03944 -1.73520 D41 0.21481 0.00125 -0.00066 0.01569 0.01505 0.22986 D42 0.39730 -0.00075 0.01423 -0.00614 0.00836 0.40566 D43 2.38675 0.00078 -0.01571 -0.00001 -0.01603 2.37072 D44 2.38341 -0.00149 0.02650 -0.01175 0.01532 2.39872 D45 -1.91033 0.00004 -0.00344 -0.00562 -0.00907 -1.91940 D46 -0.71937 -0.00117 -0.07838 -0.05075 -0.12671 -0.84608 D47 1.24163 -0.00323 -0.08286 -0.06453 -0.14627 1.09536 Item Value Threshold Converged? Maximum Force 0.004437 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.259482 0.001800 NO RMS Displacement 0.054340 0.001200 NO Predicted change in Energy=-7.900230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392367 -1.508039 0.058263 2 6 0 -3.009083 -1.460285 0.198111 3 6 0 -2.317996 -0.235505 0.107469 4 6 0 -3.035328 0.952397 -0.089702 5 6 0 -4.437134 0.890005 -0.257310 6 6 0 -5.108590 -0.326279 -0.184177 7 1 0 -0.401728 -1.182571 -0.265228 8 1 0 -4.920395 -2.456672 0.133544 9 1 0 -2.453089 -2.379374 0.381983 10 6 0 -0.824766 -0.276990 0.226249 11 6 0 -2.403683 2.304167 -0.111530 12 1 0 -4.996900 1.805910 -0.440014 13 1 0 -6.189085 -0.365379 -0.311928 14 1 0 -2.751960 2.871030 0.778548 15 16 0 -0.565209 2.354274 -0.144035 16 8 0 -0.141680 2.607161 1.238104 17 8 0 -0.195604 0.774848 -0.509101 18 1 0 -0.472900 -0.236927 1.275656 19 1 0 -2.740799 2.874453 -1.007809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391155 0.000000 3 C 2.434088 1.409221 0.000000 4 C 2.813751 2.429930 1.401625 0.000000 5 C 2.419133 2.787579 2.427052 1.413169 0.000000 6 C 1.402965 2.416618 2.807261 2.437694 1.391239 7 H 4.016936 2.662726 2.169774 3.394812 4.536533 8 H 1.088295 2.156402 3.421513 3.901932 3.403903 9 H 2.150539 1.089800 2.165591 3.414995 3.877366 10 C 3.777761 2.484395 1.498520 2.549078 3.826866 11 C 4.303093 3.825373 2.550536 1.492224 2.481134 12 H 3.405290 3.876422 3.412278 2.167710 1.088853 13 H 2.161229 3.401672 3.895908 3.425216 2.155992 14 H 4.731384 4.377591 3.207683 2.124925 2.799514 15 S 5.441096 4.543175 3.137271 2.840722 4.141102 16 O 6.032846 5.084063 3.754388 3.588107 4.861668 17 O 4.811060 3.662190 2.430127 2.876013 4.250558 18 H 4.296509 3.014952 2.183813 3.137631 4.397170 19 H 4.803168 4.507346 3.330832 2.150341 2.716401 6 7 8 9 10 6 C 0.000000 7 H 4.784805 0.000000 8 H 2.162161 4.711763 0.000000 9 H 3.404031 2.461565 2.480987 0.000000 10 C 4.303722 1.113817 4.640451 2.663777 0.000000 11 C 3.773730 4.023529 5.390685 4.709729 3.044576 12 H 2.150385 5.484266 4.301678 4.966212 4.710528 13 H 1.088723 5.844954 2.486268 4.300623 5.391972 14 H 4.086970 4.800493 5.788139 5.273834 3.732176 15 S 5.275347 3.542694 6.495375 5.123301 2.669837 16 O 5.941224 4.085302 7.049722 5.562471 3.131897 17 O 5.045343 1.983292 5.760153 3.979872 1.429317 18 H 4.860938 1.809318 5.100186 3.051210 1.107551 19 H 4.065647 4.741532 5.871475 5.442150 3.889174 11 12 13 14 15 11 C 0.000000 12 H 2.661002 0.000000 13 H 4.636367 2.480364 0.000000 14 H 1.111247 2.767513 4.845339 0.000000 15 S 1.839445 4.475287 6.249215 2.429007 0.000000 16 O 2.651411 5.199158 6.914456 2.663528 1.467527 17 O 2.715234 4.911243 6.104164 3.547813 1.662669 18 H 3.479851 5.251978 5.933944 3.885952 2.956072 19 H 1.114535 2.560110 4.782409 1.786395 2.397892 16 17 18 19 16 O 0.000000 17 O 2.532391 0.000000 18 H 2.863555 2.070251 0.000000 19 H 3.445430 3.336926 4.476412 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 3.142899 0.530395 0.150257 2 6 0 1.992428 1.312306 0.168797 3 6 0 0.718365 0.721690 0.051147 4 6 0 0.606776 -0.671866 -0.049354 5 6 0 1.782335 -1.454865 -0.094304 6 6 0 3.036534 -0.860909 0.004414 7 1 0 -0.246688 2.580760 -0.514941 8 1 0 4.123588 0.992464 0.245796 9 1 0 2.076241 2.393411 0.277654 10 6 0 -0.466913 1.638460 0.036567 11 6 0 -0.698066 -1.394698 -0.089762 12 1 0 1.703373 -2.535523 -0.201752 13 1 0 3.937259 -1.471586 -0.028554 14 1 0 -0.800786 -1.990273 0.842767 15 16 0 -2.207195 -0.360883 -0.282923 16 8 0 -2.773805 -0.214568 1.062878 17 8 0 -1.553544 1.103407 -0.722313 18 1 0 -0.831935 1.889941 1.051548 19 1 0 -0.713276 -2.118859 -0.936844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3266241 0.6962268 0.5761783 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 341.4025577127 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009486 0.000417 -0.001819 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773648941164E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 -0.000945725 0.000642912 -0.000055015 2 6 0.000369420 0.000974731 -0.000349642 3 6 -0.003191399 -0.001725225 0.001603677 4 6 0.000601452 0.002457667 -0.001118235 5 6 0.001507590 0.000092938 0.000351575 6 6 0.000644051 -0.000721605 0.000025550 7 1 0.000596834 0.000336031 0.000987982 8 1 0.000134490 -0.000087349 -0.000067149 9 1 0.000024723 -0.000048024 -0.000345205 10 6 0.003283405 -0.000850960 -0.001660040 11 6 0.001835575 -0.001105574 -0.002462613 12 1 -0.000001984 -0.000085011 0.000314299 13 1 -0.000099875 0.000233579 0.000069290 14 1 0.000583827 0.000941135 -0.000355350 15 16 -0.002831550 0.003408523 0.003646901 16 8 -0.002244804 0.001498723 -0.000624083 17 8 0.000413814 -0.005146726 -0.004333623 18 1 -0.001068698 0.000497615 0.001080605 19 1 0.000388855 -0.001313379 0.003291075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146726 RMS 0.001668092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005646899 RMS 0.001093053 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= -9.62D-04 DEPred=-7.90D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.5031D+00 1.4199D+00 Trust test= 1.22D+00 RLast= 4.73D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.01052 0.01137 0.01435 0.01991 Eigenvalues --- 0.02000 0.02123 0.02159 0.02191 0.02287 Eigenvalues --- 0.03608 0.04138 0.06188 0.07027 0.07460 Eigenvalues --- 0.08719 0.11772 0.12289 0.12527 0.12763 Eigenvalues --- 0.15660 0.16000 0.16007 0.16022 0.16119 Eigenvalues --- 0.20369 0.21710 0.22001 0.22608 0.24218 Eigenvalues --- 0.24480 0.27537 0.32819 0.33386 0.33678 Eigenvalues --- 0.33694 0.33768 0.33773 0.36996 0.37440 Eigenvalues --- 0.38026 0.39699 0.42166 0.43858 0.45881 Eigenvalues --- 0.46579 0.48808 0.51465 0.52891 1.12065 Eigenvalues --- 2.60818 RFO step: Lambda=-4.98515101D-04 EMin= 3.47586829D-03 Quartic linear search produced a step of 0.27646. Iteration 1 RMS(Cart)= 0.02405087 RMS(Int)= 0.00067690 Iteration 2 RMS(Cart)= 0.00064368 RMS(Int)= 0.00039254 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00039254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 0.00023 0.00021 0.00023 0.00048 2.62938 R2 2.65122 -0.00087 0.00052 -0.00319 -0.00253 2.64869 R3 2.05658 0.00001 0.00016 -0.00031 -0.00015 2.05643 R4 2.66304 -0.00084 0.00016 -0.00387 -0.00381 2.65924 R5 2.05942 -0.00001 0.00001 -0.00034 -0.00033 2.05909 R6 2.64869 0.00053 0.00121 0.00111 0.00227 2.65096 R7 2.83179 0.00230 -0.00102 0.00461 0.00330 2.83509 R8 2.67050 -0.00154 0.00010 -0.00303 -0.00297 2.66754 R9 2.81989 -0.00208 0.00159 -0.00827 -0.00629 2.81360 R10 2.62906 -0.00013 0.00046 -0.00036 0.00019 2.62925 R11 2.05763 -0.00012 -0.00011 -0.00031 -0.00042 2.05721 R12 2.05739 0.00008 0.00006 0.00000 0.00005 2.05744 R13 2.10481 -0.00048 0.00153 -0.00142 0.00011 2.10492 R14 2.70102 0.00042 0.00180 0.00146 0.00284 2.70385 R15 2.09297 0.00070 -0.00383 0.00125 -0.00259 2.09038 R16 2.09995 0.00001 0.00150 0.00163 0.00313 2.10308 R17 3.47605 -0.00423 0.00095 -0.00093 0.00035 3.47640 R18 2.10617 -0.00344 -0.00238 -0.00949 -0.01188 2.09429 R19 2.77322 -0.00098 0.00342 0.00060 0.00402 2.77724 R20 3.14199 0.00565 -0.00076 0.00735 0.00645 3.14843 A1 2.08987 -0.00025 0.00018 -0.00060 -0.00041 2.08946 A2 2.10066 -0.00003 0.00005 -0.00060 -0.00056 2.10010 A3 2.09266 0.00027 -0.00022 0.00120 0.00097 2.09363 A4 2.10714 0.00002 -0.00045 0.00041 -0.00026 2.10688 A5 2.08898 -0.00002 0.00039 -0.00007 0.00042 2.08941 A6 2.08706 0.00000 0.00006 -0.00033 -0.00016 2.08690 A7 2.08824 0.00007 0.00028 0.00104 0.00156 2.08980 A8 2.04824 0.00096 0.00402 0.00408 0.00897 2.05722 A9 2.14670 -0.00103 -0.00430 -0.00512 -0.01053 2.13617 A10 2.07938 -0.00031 -0.00003 -0.00149 -0.00159 2.07778 A11 2.15696 0.00141 -0.00151 0.00397 0.00204 2.15900 A12 2.04671 -0.00110 0.00158 -0.00244 -0.00039 2.04632 A13 2.10728 0.00041 -0.00044 0.00121 0.00065 2.10792 A14 2.08601 -0.00017 0.00044 0.00019 0.00069 2.08669 A15 2.08989 -0.00024 0.00001 -0.00141 -0.00134 2.08854 A16 2.09336 0.00008 0.00034 0.00020 0.00061 2.09396 A17 2.09056 0.00019 -0.00028 0.00123 0.00091 2.09147 A18 2.09927 -0.00027 -0.00006 -0.00143 -0.00152 2.09775 A19 1.94550 0.00142 0.00213 0.00946 0.01211 1.95762 A20 1.95787 -0.00020 -0.01050 -0.00228 -0.01471 1.94316 A21 1.97216 -0.00172 0.00699 -0.01236 -0.00505 1.96712 A22 1.77636 -0.00025 -0.00052 0.00561 0.00584 1.78220 A23 1.90375 0.00005 -0.00252 -0.00155 -0.00424 1.89951 A24 1.89758 0.00088 0.00375 0.00295 0.00723 1.90481 A25 1.89412 0.00085 -0.00469 0.00504 0.00037 1.89449 A26 2.03533 0.00078 -0.00227 0.00160 -0.00107 2.03426 A27 1.92543 -0.00053 0.00457 0.00048 0.00513 1.93057 A28 1.88968 -0.00123 -0.00078 -0.00873 -0.00949 1.88019 A29 1.86325 -0.00047 0.00077 -0.00724 -0.00645 1.85680 A30 1.84852 0.00046 0.00286 0.00774 0.01069 1.85920 A31 1.85095 -0.00281 -0.00148 -0.01551 -0.01717 1.83378 A32 1.77234 0.00038 -0.00561 -0.00078 -0.00757 1.76477 A33 1.88213 0.00226 -0.00356 0.01698 0.01358 1.89571 A34 2.08087 -0.00123 -0.01420 -0.00751 -0.02376 2.05711 D1 0.00710 -0.00003 0.00089 -0.00023 0.00067 0.00778 D2 -3.13684 0.00008 0.00184 0.00086 0.00269 -3.13415 D3 -3.13707 -0.00003 0.00077 0.00086 0.00164 -3.13543 D4 0.00218 0.00008 0.00171 0.00195 0.00365 0.00583 D5 -0.02216 0.00009 -0.00154 0.00668 0.00517 -0.01700 D6 3.12203 0.00012 -0.00264 0.00704 0.00440 3.12643 D7 3.12200 0.00009 -0.00141 0.00561 0.00421 3.12621 D8 -0.01699 0.00012 -0.00252 0.00596 0.00344 -0.01355 D9 0.03029 -0.00014 0.00149 -0.01253 -0.01110 0.01920 D10 -3.10854 -0.00009 0.00168 -0.01652 -0.01486 -3.12340 D11 -3.10895 -0.00025 0.00054 -0.01362 -0.01311 -3.12206 D12 0.03540 -0.00020 0.00073 -0.01761 -0.01687 0.01853 D13 -0.05186 0.00024 -0.00319 0.01862 0.01548 -0.03638 D14 3.07102 0.00000 -0.00114 0.02073 0.01970 3.09072 D15 3.08682 0.00019 -0.00338 0.02285 0.01944 3.10626 D16 -0.07349 -0.00005 -0.00134 0.02496 0.02366 -0.04982 D17 0.64565 -0.00066 -0.02447 -0.03296 -0.05715 0.58849 D18 2.62488 -0.00022 -0.03023 -0.02157 -0.05152 2.57337 D19 -1.50565 -0.00053 -0.02786 -0.02890 -0.05702 -1.56266 D20 -2.49309 -0.00061 -0.02428 -0.03709 -0.06104 -2.55413 D21 -0.51385 -0.00017 -0.03004 -0.02571 -0.05540 -0.56925 D22 1.63880 -0.00048 -0.02766 -0.03304 -0.06090 1.57790 D23 0.03726 -0.00017 0.00256 -0.01235 -0.00981 0.02745 D24 -3.11045 -0.00028 0.00197 -0.01377 -0.01180 -3.12225 D25 -3.08680 0.00002 0.00069 -0.01440 -0.01378 -3.10058 D26 0.04868 -0.00008 0.00009 -0.01582 -0.01578 0.03291 D27 -1.96626 0.00000 0.01997 -0.00870 0.01124 -1.95502 D28 0.17228 -0.00038 0.01334 -0.01508 -0.00179 0.17049 D29 2.28125 0.00037 0.01916 -0.00319 0.01593 2.29718 D30 1.15694 -0.00022 0.02196 -0.00661 0.01538 1.17232 D31 -2.98770 -0.00061 0.01533 -0.01300 0.00234 -2.98535 D32 -0.87874 0.00014 0.02115 -0.00110 0.02007 -0.85867 D33 -0.00011 0.00000 -0.00021 -0.00039 -0.00061 -0.00071 D34 3.13887 -0.00003 0.00091 -0.00075 0.00017 3.13904 D35 -3.13558 0.00010 0.00039 0.00103 0.00139 -3.13419 D36 0.00340 0.00008 0.00150 0.00068 0.00216 0.00557 D37 1.03193 -0.00100 0.04992 0.01427 0.06368 1.09561 D38 3.11337 0.00044 0.04705 0.02761 0.07438 -3.09543 D39 -1.16205 0.00072 0.04544 0.02966 0.07523 -1.08682 D40 -1.73520 -0.00116 0.01090 -0.00633 0.00467 -1.73052 D41 0.22986 0.00051 0.00416 0.00666 0.01083 0.24069 D42 0.40566 -0.00047 0.00231 -0.00555 -0.00318 0.40248 D43 2.37072 0.00120 -0.00443 0.00745 0.00297 2.37369 D44 2.39872 -0.00135 0.00423 -0.01410 -0.00980 2.38893 D45 -1.91940 0.00032 -0.00251 -0.00110 -0.00365 -1.92305 D46 -0.84608 0.00013 -0.03503 -0.00541 -0.03963 -0.88571 D47 1.09536 -0.00204 -0.04044 -0.01705 -0.05726 1.03810 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.128121 0.001800 NO RMS Displacement 0.024184 0.001200 NO Predicted change in Energy=-3.365345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.393190 -1.509114 0.044508 2 6 0 -3.009323 -1.464324 0.182078 3 6 0 -2.318741 -0.240553 0.106506 4 6 0 -3.033489 0.950975 -0.086685 5 6 0 -4.434776 0.891465 -0.246266 6 6 0 -5.107703 -0.324572 -0.181079 7 1 0 -0.381288 -1.192530 -0.197429 8 1 0 -4.921421 -2.458286 0.109746 9 1 0 -2.453190 -2.386082 0.350494 10 6 0 -0.824680 -0.268981 0.239815 11 6 0 -2.400589 2.298307 -0.117273 12 1 0 -4.995546 1.809206 -0.414793 13 1 0 -6.189037 -0.359196 -0.303137 14 1 0 -2.730472 2.864852 0.782035 15 16 0 -0.562077 2.342430 -0.163838 16 8 0 -0.150627 2.592530 1.224699 17 8 0 -0.212373 0.758720 -0.545139 18 1 0 -0.487688 -0.173251 1.289059 19 1 0 -2.752087 2.874630 -0.996205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391410 0.000000 3 C 2.432372 1.407207 0.000000 4 C 2.813901 2.430326 1.402827 0.000000 5 C 2.418482 2.786600 2.425596 1.411599 0.000000 6 C 1.401627 2.415392 2.805008 2.436861 1.391339 7 H 4.031639 2.669169 2.179991 3.411897 4.558089 8 H 1.088214 2.156226 3.419400 3.902042 3.403586 9 H 2.150884 1.089626 2.163539 3.415233 3.876224 10 C 3.782901 2.490952 1.500266 2.544352 3.823048 11 C 4.300359 3.823292 2.550016 1.488893 2.476643 12 H 3.403680 3.875221 3.411531 2.166537 1.088629 13 H 2.160609 3.401077 3.893722 3.423577 2.155184 14 H 4.737104 4.379437 3.204590 2.123539 2.802911 15 S 5.436472 4.538728 3.135404 2.837248 4.136411 16 O 6.017946 5.071220 3.738640 3.567257 4.838522 17 O 4.792702 3.646052 2.420738 2.864583 4.235048 18 H 4.311193 3.041532 2.180761 3.104458 4.366961 19 H 4.795155 4.503448 3.332885 2.146360 2.706805 6 7 8 9 10 6 C 0.000000 7 H 4.805477 0.000000 8 H 2.161485 4.723272 0.000000 9 H 3.402768 2.453072 2.480995 0.000000 10 C 4.304013 1.113877 4.646855 2.673277 0.000000 11 C 3.769884 4.033601 5.388071 4.707979 3.033474 12 H 2.149467 5.508996 4.300247 4.964844 4.705687 13 H 1.088752 5.868182 2.486664 4.300238 5.392519 14 H 4.092827 4.789609 5.795517 5.275928 3.707688 15 S 5.270286 3.539739 6.490424 5.118562 2.655440 16 O 5.921004 4.049980 7.036642 5.554512 3.100418 17 O 5.026959 1.989173 5.740482 3.963987 1.430818 18 H 4.850643 1.805518 5.125442 3.104951 1.106183 19 H 4.055644 4.774989 5.862519 5.438568 3.889078 11 12 13 14 15 11 C 0.000000 12 H 2.657355 0.000000 13 H 4.631329 2.477672 0.000000 14 H 1.112902 2.770802 4.851160 0.000000 15 S 1.839631 4.472466 6.243466 2.422713 0.000000 16 O 2.636245 5.174434 6.892704 2.631674 1.469652 17 O 2.709555 4.898903 6.085131 3.540905 1.666080 18 H 3.427180 5.210953 5.922419 3.810147 2.906045 19 H 1.108251 2.550740 4.769759 1.778398 2.402544 16 17 18 19 16 O 0.000000 17 O 2.549314 0.000000 18 H 2.786988 2.075729 0.000000 19 H 3.432140 3.336268 4.431649 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 3.140551 0.530168 0.137576 2 6 0 1.990639 1.313256 0.159857 3 6 0 0.717141 0.723203 0.058510 4 6 0 0.602436 -0.671228 -0.043123 5 6 0 1.776220 -1.454160 -0.086253 6 6 0 3.031468 -0.860758 0.003472 7 1 0 -0.269396 2.604484 -0.431270 8 1 0 4.121980 0.992610 0.222160 9 1 0 2.075791 2.395188 0.257102 10 6 0 -0.478336 1.629615 0.065415 11 6 0 -0.699629 -1.391698 -0.091619 12 1 0 1.697179 -2.535568 -0.183324 13 1 0 3.930537 -1.473976 -0.028436 14 1 0 -0.814230 -1.979252 0.846570 15 16 0 -2.206233 -0.355026 -0.290864 16 8 0 -2.758242 -0.218828 1.064353 17 8 0 -1.536039 1.102346 -0.741117 18 1 0 -0.861602 1.823141 1.084873 19 1 0 -0.709215 -2.124735 -0.922753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3285474 0.6988073 0.5787534 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 341.6923071894 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001007 0.000031 0.000043 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777776711368E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.001095694 0.000030516 -0.000009700 2 6 0.000945572 0.000385885 -0.000200917 3 6 -0.001630349 -0.001025996 0.001431056 4 6 -0.000030474 0.000357270 -0.001343360 5 6 0.000691296 0.000393767 0.000192186 6 6 -0.000142230 -0.000683178 -0.000018771 7 1 -0.000227732 0.000937627 0.000722606 8 1 0.000087455 -0.000143677 -0.000102080 9 1 0.000021320 -0.000168658 -0.000140849 10 6 0.002084613 -0.001889046 -0.002779613 11 6 0.003031095 0.000204200 0.000628414 12 1 -0.000086689 0.000069655 0.000081718 13 1 -0.000163719 0.000157063 0.000077687 14 1 0.000359557 0.000742544 -0.000357424 15 16 -0.003191357 0.004075229 0.003420516 16 8 -0.001207794 0.000320191 -0.002084972 17 8 0.001051787 -0.004243064 -0.001838949 18 1 -0.000467863 0.000600029 0.001676383 19 1 -0.000028794 -0.000120355 0.000646070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243064 RMS 0.001386262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004730399 RMS 0.000753268 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -4.13D-04 DEPred=-3.37D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5031D+00 6.4761D-01 Trust test= 1.23D+00 RLast= 2.16D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00939 0.01159 0.01388 0.01967 Eigenvalues --- 0.02000 0.02123 0.02159 0.02194 0.02287 Eigenvalues --- 0.03583 0.04396 0.06073 0.07042 0.07418 Eigenvalues --- 0.08709 0.10487 0.12274 0.12478 0.12512 Eigenvalues --- 0.14581 0.15999 0.16003 0.16036 0.16070 Eigenvalues --- 0.19767 0.21574 0.22001 0.22610 0.23933 Eigenvalues --- 0.24451 0.27573 0.32463 0.33408 0.33678 Eigenvalues --- 0.33696 0.33722 0.33790 0.36265 0.37783 Eigenvalues --- 0.38311 0.39750 0.42214 0.43351 0.46092 Eigenvalues --- 0.46675 0.48939 0.51210 0.53323 1.04094 Eigenvalues --- 2.61208 RFO step: Lambda=-1.56471139D-04 EMin= 4.13056058D-03 Quartic linear search produced a step of 0.43839. Iteration 1 RMS(Cart)= 0.01814276 RMS(Int)= 0.00017378 Iteration 2 RMS(Cart)= 0.00017827 RMS(Int)= 0.00007322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.00091 0.00021 0.00235 0.00258 2.63196 R2 2.64869 -0.00005 -0.00111 0.00040 -0.00066 2.64803 R3 2.05643 0.00008 -0.00007 0.00035 0.00028 2.05671 R4 2.65924 -0.00015 -0.00167 0.00003 -0.00167 2.65757 R5 2.05909 0.00013 -0.00014 0.00062 0.00048 2.05957 R6 2.65096 0.00089 0.00100 0.00178 0.00271 2.65367 R7 2.83509 0.00131 0.00145 0.00379 0.00517 2.84026 R8 2.66754 -0.00022 -0.00130 -0.00011 -0.00142 2.66611 R9 2.81360 0.00075 -0.00276 0.00369 0.00098 2.81458 R10 2.62925 0.00067 0.00008 0.00184 0.00195 2.63120 R11 2.05721 0.00009 -0.00019 0.00053 0.00034 2.05755 R12 2.05744 0.00015 0.00002 0.00059 0.00061 2.05805 R13 2.10492 -0.00115 0.00005 -0.00445 -0.00441 2.10052 R14 2.70385 0.00030 0.00124 -0.00098 0.00021 2.70407 R15 2.09038 0.00150 -0.00113 0.00523 0.00410 2.09448 R16 2.10308 -0.00002 0.00137 -0.00035 0.00102 2.10410 R17 3.47640 -0.00334 0.00015 -0.00461 -0.00438 3.47202 R18 2.09429 -0.00057 -0.00521 -0.00027 -0.00547 2.08882 R19 2.77724 -0.00225 0.00176 -0.00322 -0.00146 2.77578 R20 3.14843 0.00473 0.00283 0.00469 0.00752 3.15595 A1 2.08946 -0.00017 -0.00018 -0.00067 -0.00087 2.08859 A2 2.10010 -0.00005 -0.00025 -0.00075 -0.00099 2.09911 A3 2.09363 0.00021 0.00043 0.00142 0.00186 2.09549 A4 2.10688 0.00000 -0.00012 0.00027 0.00006 2.10694 A5 2.08941 -0.00008 0.00019 -0.00092 -0.00069 2.08872 A6 2.08690 0.00008 -0.00007 0.00065 0.00063 2.08753 A7 2.08980 0.00020 0.00068 0.00085 0.00152 2.09132 A8 2.05722 0.00041 0.00393 -0.00040 0.00375 2.06097 A9 2.13617 -0.00062 -0.00462 -0.00044 -0.00527 2.13089 A10 2.07778 -0.00033 -0.00070 -0.00103 -0.00179 2.07599 A11 2.15900 0.00076 0.00089 0.00214 0.00294 2.16194 A12 2.04632 -0.00043 -0.00017 -0.00112 -0.00114 2.04518 A13 2.10792 0.00028 0.00028 0.00113 0.00134 2.10927 A14 2.08669 -0.00010 0.00030 -0.00028 0.00005 2.08674 A15 2.08854 -0.00017 -0.00059 -0.00084 -0.00139 2.08715 A16 2.09396 0.00002 0.00027 -0.00005 0.00020 2.09417 A17 2.09147 0.00014 0.00040 0.00116 0.00156 2.09303 A18 2.09775 -0.00016 -0.00067 -0.00110 -0.00176 2.09598 A19 1.95762 0.00072 0.00531 0.00287 0.00829 1.96591 A20 1.94316 -0.00016 -0.00645 0.00597 -0.00087 1.94229 A21 1.96712 -0.00117 -0.00221 -0.01093 -0.01309 1.95403 A22 1.78220 -0.00004 0.00256 0.00256 0.00525 1.78745 A23 1.89951 0.00027 -0.00186 0.00346 0.00159 1.90110 A24 1.90481 0.00052 0.00317 -0.00265 0.00053 1.90534 A25 1.89449 0.00077 0.00016 0.00803 0.00821 1.90270 A26 2.03426 0.00040 -0.00047 0.00102 0.00046 2.03471 A27 1.93057 -0.00039 0.00225 -0.00270 -0.00045 1.93011 A28 1.88019 -0.00067 -0.00416 -0.00223 -0.00639 1.87380 A29 1.85680 -0.00029 -0.00283 -0.00431 -0.00713 1.84968 A30 1.85920 0.00008 0.00468 -0.00052 0.00420 1.86340 A31 1.83378 -0.00096 -0.00753 -0.00303 -0.01058 1.82320 A32 1.76477 0.00026 -0.00332 0.00526 0.00181 1.76658 A33 1.89571 0.00076 0.00595 0.00644 0.01239 1.90811 A34 2.05711 -0.00036 -0.01042 0.00658 -0.00417 2.05294 D1 0.00778 -0.00002 0.00030 -0.00070 -0.00041 0.00737 D2 -3.13415 0.00004 0.00118 -0.00014 0.00104 -3.13311 D3 -3.13543 -0.00004 0.00072 -0.00121 -0.00049 -3.13592 D4 0.00583 0.00002 0.00160 -0.00064 0.00096 0.00679 D5 -0.01700 0.00008 0.00227 0.00715 0.00942 -0.00757 D6 3.12643 0.00009 0.00193 0.00562 0.00755 3.13398 D7 3.12621 0.00010 0.00185 0.00766 0.00950 3.13571 D8 -0.01355 0.00011 0.00151 0.00612 0.00763 -0.00593 D9 0.01920 -0.00010 -0.00487 -0.01110 -0.01598 0.00321 D10 -3.12340 0.00001 -0.00651 -0.00571 -0.01221 -3.13561 D11 -3.12206 -0.00017 -0.00575 -0.01167 -0.01743 -3.13950 D12 0.01853 -0.00006 -0.00740 -0.00628 -0.01366 0.00487 D13 -0.03638 0.00017 0.00679 0.01625 0.02303 -0.01334 D14 3.09072 0.00000 0.00863 0.01525 0.02391 3.11463 D15 3.10626 0.00006 0.00852 0.01060 0.01910 3.12536 D16 -0.04982 -0.00012 0.01037 0.00960 0.01997 -0.02985 D17 0.58849 -0.00040 -0.02505 -0.01025 -0.03527 0.55322 D18 2.57337 -0.00011 -0.02258 -0.00166 -0.02423 2.54914 D19 -1.56266 -0.00042 -0.02500 -0.00871 -0.03371 -1.59637 D20 -2.55413 -0.00028 -0.02676 -0.00470 -0.03140 -2.58553 D21 -0.56925 0.00000 -0.02429 0.00389 -0.02036 -0.58961 D22 1.57790 -0.00030 -0.02670 -0.00316 -0.02984 1.54806 D23 0.02745 -0.00011 -0.00430 -0.00994 -0.01423 0.01322 D24 -3.12225 -0.00015 -0.00517 -0.00874 -0.01390 -3.13615 D25 -3.10058 0.00004 -0.00604 -0.00903 -0.01508 -3.11566 D26 0.03291 0.00000 -0.00692 -0.00783 -0.01474 0.01816 D27 -1.95502 -0.00002 0.00493 -0.01269 -0.00778 -1.96280 D28 0.17049 0.00000 -0.00079 -0.00853 -0.00937 0.16112 D29 2.29718 0.00009 0.00698 -0.01069 -0.00374 2.29344 D30 1.17232 -0.00019 0.00674 -0.01367 -0.00693 1.16539 D31 -2.98535 -0.00017 0.00103 -0.00952 -0.00852 -2.99387 D32 -0.85867 -0.00008 0.00880 -0.01167 -0.00288 -0.86155 D33 -0.00071 -0.00002 -0.00027 -0.00180 -0.00206 -0.00277 D34 3.13904 -0.00002 0.00008 -0.00026 -0.00018 3.13886 D35 -3.13419 0.00002 0.00061 -0.00302 -0.00240 -3.13659 D36 0.00557 0.00001 0.00095 -0.00147 -0.00052 0.00505 D37 1.09561 -0.00074 0.02792 -0.02004 0.00780 1.10342 D38 -3.09543 0.00000 0.03261 -0.01239 0.02017 -3.07527 D39 -1.08682 0.00050 0.03298 -0.00830 0.02474 -1.06208 D40 -1.73052 -0.00075 0.00205 -0.01276 -0.01070 -1.74122 D41 0.24069 -0.00014 0.00475 -0.00478 -0.00005 0.24064 D42 0.40248 0.00002 -0.00139 -0.00326 -0.00466 0.39782 D43 2.37369 0.00063 0.00130 0.00472 0.00599 2.37969 D44 2.38893 -0.00058 -0.00430 -0.00950 -0.01380 2.37513 D45 -1.92305 0.00003 -0.00160 -0.00152 -0.00315 -1.92620 D46 -0.88571 0.00028 -0.01738 0.01852 0.00128 -0.88443 D47 1.03810 -0.00042 -0.02510 0.01958 -0.00550 1.03260 Item Value Threshold Converged? Maximum Force 0.004730 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.074257 0.001800 NO RMS Displacement 0.018142 0.001200 NO Predicted change in Energy=-1.249437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.395460 -1.512358 0.031362 2 6 0 -3.009723 -1.470308 0.164744 3 6 0 -2.319266 -0.246515 0.106927 4 6 0 -3.031308 0.948777 -0.083386 5 6 0 -4.433422 0.892436 -0.229647 6 6 0 -5.109116 -0.323603 -0.171448 7 1 0 -0.369361 -1.199544 -0.158134 8 1 0 -4.922944 -2.462977 0.082539 9 1 0 -2.453750 -2.395667 0.314541 10 6 0 -0.823292 -0.270656 0.250090 11 6 0 -2.396454 2.295454 -0.125400 12 1 0 -4.994940 1.812622 -0.382814 13 1 0 -6.192038 -0.352448 -0.283398 14 1 0 -2.717909 2.876143 0.768590 15 16 0 -0.560302 2.337543 -0.175309 16 8 0 -0.161866 2.613111 1.211385 17 8 0 -0.208825 0.747476 -0.545777 18 1 0 -0.505907 -0.149023 1.305039 19 1 0 -2.752411 2.865761 -1.002811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392776 0.000000 3 C 2.432828 1.406323 0.000000 4 C 2.816250 2.431873 1.404260 0.000000 5 C 2.419215 2.786579 2.424901 1.410847 0.000000 6 C 1.401276 2.415659 2.804763 2.438030 1.392373 7 H 4.042677 2.673776 2.186470 3.421525 4.571442 8 H 1.088363 2.156980 3.419421 3.904597 3.405274 9 H 2.151897 1.089878 2.163341 3.417196 3.876450 10 C 3.788146 2.495382 1.503002 2.544318 3.823083 11 C 4.303491 3.826388 2.553731 1.489410 2.475593 12 H 3.403882 3.875376 3.411616 2.166041 1.088809 13 H 2.161517 3.402582 3.893833 3.423946 2.155309 14 H 4.755694 4.397889 3.216786 2.130452 2.806164 15 S 5.438096 4.540378 3.138625 2.836017 4.134288 16 O 6.027873 5.087244 3.748554 3.560918 4.825296 17 O 4.792479 3.642587 2.422396 2.867183 4.238887 18 H 4.313879 3.052075 2.175603 3.083917 4.343417 19 H 4.789264 4.497877 3.332476 2.144284 2.705104 6 7 8 9 10 6 C 0.000000 7 H 4.820034 0.000000 8 H 2.162426 4.731734 0.000000 9 H 3.403028 2.449247 2.480983 0.000000 10 C 4.306830 1.111546 4.652042 2.679220 0.000000 11 C 3.770957 4.040444 5.391572 4.712054 3.033274 12 H 2.149691 5.524455 4.301451 4.965244 4.705662 13 H 1.089075 5.885306 2.489747 4.301984 5.395806 14 H 4.103647 4.794343 5.817134 5.297917 3.709550 15 S 5.270049 3.542279 6.491850 5.121365 2.655716 16 O 5.917076 4.056473 7.050448 5.580763 3.110897 17 O 5.029929 1.991714 5.738006 3.957169 1.430932 18 H 4.837357 1.806409 5.134112 3.134101 1.108353 19 H 4.051823 4.787391 5.855309 5.432057 3.889521 11 12 13 14 15 11 C 0.000000 12 H 2.655469 0.000000 13 H 4.630637 2.475976 0.000000 14 H 1.113442 2.764359 4.857989 0.000000 15 S 1.837312 4.470415 6.242129 2.415844 0.000000 16 O 2.623220 5.151781 6.884176 2.607414 1.468880 17 O 2.712687 4.905913 6.089130 3.543203 1.670059 18 H 3.405260 5.181536 5.907334 3.785811 2.894374 19 H 1.105354 2.553905 4.765024 1.771768 2.401899 16 17 18 19 16 O 0.000000 17 O 2.563282 0.000000 18 H 2.785053 2.077857 0.000000 19 H 3.417224 3.341533 4.411563 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 3.145193 0.523360 0.126151 2 6 0 1.997063 1.311424 0.150165 3 6 0 0.721536 0.725324 0.064949 4 6 0 0.599605 -0.669556 -0.041770 5 6 0 1.770020 -1.456532 -0.077638 6 6 0 3.029057 -0.867999 0.006960 7 1 0 -0.273662 2.621835 -0.374915 8 1 0 4.128548 0.984230 0.197889 9 1 0 2.087520 2.394234 0.234862 10 6 0 -0.476855 1.632143 0.088504 11 6 0 -0.704440 -1.386442 -0.104104 12 1 0 1.687255 -2.538640 -0.165369 13 1 0 3.924318 -1.487594 -0.019405 14 1 0 -0.833654 -1.985966 0.825211 15 16 0 -2.206163 -0.345881 -0.298462 16 8 0 -2.760466 -0.244763 1.058053 17 8 0 -1.532186 1.119704 -0.730794 18 1 0 -0.858112 1.788472 1.117412 19 1 0 -0.709462 -2.112349 -0.937675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3256640 0.6987769 0.5781113 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 341.6148349671 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003441 0.000072 0.000755 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779199919704E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.000467660 0.000382461 0.000025784 2 6 0.000502814 0.000451912 -0.000055359 3 6 -0.000066012 -0.000257363 -0.000035625 4 6 -0.000117241 -0.000073040 -0.000472525 5 6 0.000270864 0.000100640 0.000042931 6 6 0.000137073 -0.000560351 -0.000060228 7 1 -0.000335221 0.000580521 0.000213408 8 1 0.000086469 0.000048472 -0.000062090 9 1 -0.000065158 0.000012667 0.000029669 10 6 0.000208587 -0.000718838 -0.000999295 11 6 0.002669686 -0.000610436 0.001538842 12 1 -0.000057844 0.000000621 -0.000033479 13 1 0.000038226 0.000040084 0.000091837 14 1 -0.000100003 0.000040175 -0.000135953 15 16 -0.002642566 0.003242865 0.001921583 16 8 -0.000102642 -0.000356794 -0.001547785 17 8 0.000522742 -0.003011285 -0.000482803 18 1 -0.000095946 0.000246489 0.000815919 19 1 -0.000386169 0.000441198 -0.000794831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242865 RMS 0.000922992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819372 RMS 0.000436038 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.42D-04 DEPred=-1.25D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.5031D+00 3.2789D-01 Trust test= 1.14D+00 RLast= 1.09D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00385 0.00914 0.01165 0.01405 0.01959 Eigenvalues --- 0.02000 0.02123 0.02163 0.02196 0.02286 Eigenvalues --- 0.03523 0.04439 0.06322 0.07080 0.07291 Eigenvalues --- 0.08738 0.10180 0.12363 0.12445 0.12556 Eigenvalues --- 0.15224 0.15998 0.16002 0.16042 0.16146 Eigenvalues --- 0.20035 0.21541 0.22002 0.22610 0.23968 Eigenvalues --- 0.24470 0.27701 0.32083 0.33524 0.33674 Eigenvalues --- 0.33699 0.33722 0.33904 0.36172 0.37870 Eigenvalues --- 0.38650 0.39855 0.42198 0.43250 0.46463 Eigenvalues --- 0.47102 0.49041 0.50942 0.53558 0.95015 Eigenvalues --- 2.60881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.40482928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20265 -0.20265 Iteration 1 RMS(Cart)= 0.00850037 RMS(Int)= 0.00005415 Iteration 2 RMS(Cart)= 0.00006160 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63196 0.00013 0.00052 0.00024 0.00077 2.63273 R2 2.64803 -0.00052 -0.00013 -0.00135 -0.00148 2.64655 R3 2.05671 -0.00009 0.00006 -0.00028 -0.00023 2.05648 R4 2.65757 -0.00054 -0.00034 -0.00155 -0.00189 2.65567 R5 2.05957 -0.00004 0.00010 -0.00015 -0.00006 2.05952 R6 2.65367 -0.00007 0.00055 -0.00052 0.00001 2.65368 R7 2.84026 -0.00036 0.00105 -0.00077 0.00027 2.84053 R8 2.66611 -0.00014 -0.00029 -0.00061 -0.00090 2.66521 R9 2.81458 0.00007 0.00020 -0.00088 -0.00068 2.81390 R10 2.63120 0.00009 0.00040 0.00015 0.00055 2.63176 R11 2.05755 0.00004 0.00007 0.00007 0.00013 2.05769 R12 2.05805 -0.00005 0.00012 -0.00016 -0.00003 2.05802 R13 2.10052 -0.00070 -0.00089 -0.00211 -0.00300 2.09752 R14 2.70407 -0.00025 0.00004 -0.00030 -0.00026 2.70380 R15 2.09448 0.00078 0.00083 0.00199 0.00282 2.09730 R16 2.10410 -0.00006 0.00021 -0.00040 -0.00019 2.10391 R17 3.47202 -0.00207 -0.00089 -0.00233 -0.00320 3.46881 R18 2.08882 0.00098 -0.00111 0.00228 0.00117 2.08999 R19 2.77578 -0.00156 -0.00030 -0.00019 -0.00049 2.77529 R20 3.15595 0.00282 0.00152 0.00243 0.00396 3.15991 A1 2.08859 0.00001 -0.00018 0.00011 -0.00007 2.08852 A2 2.09911 -0.00005 -0.00020 -0.00035 -0.00054 2.09856 A3 2.09549 0.00004 0.00038 0.00024 0.00061 2.09610 A4 2.10694 0.00004 0.00001 -0.00015 -0.00015 2.10678 A5 2.08872 -0.00007 -0.00014 -0.00023 -0.00036 2.08836 A6 2.08753 0.00003 0.00013 0.00038 0.00051 2.08805 A7 2.09132 0.00005 0.00031 0.00029 0.00059 2.09191 A8 2.06097 -0.00010 0.00076 0.00144 0.00224 2.06321 A9 2.13089 0.00005 -0.00107 -0.00172 -0.00283 2.12806 A10 2.07599 -0.00008 -0.00036 -0.00003 -0.00040 2.07559 A11 2.16194 0.00020 0.00060 -0.00068 -0.00011 2.16183 A12 2.04518 -0.00012 -0.00023 0.00071 0.00052 2.04570 A13 2.10927 0.00001 0.00027 -0.00020 0.00006 2.10932 A14 2.08674 0.00005 0.00001 0.00046 0.00048 2.08723 A15 2.08715 -0.00006 -0.00028 -0.00027 -0.00054 2.08661 A16 2.09417 -0.00004 0.00004 -0.00003 0.00001 2.09417 A17 2.09303 0.00005 0.00032 0.00024 0.00055 2.09359 A18 2.09598 -0.00001 -0.00036 -0.00020 -0.00056 2.09542 A19 1.96591 0.00009 0.00168 0.00093 0.00262 1.96853 A20 1.94229 -0.00034 -0.00018 -0.00405 -0.00430 1.93799 A21 1.95403 -0.00023 -0.00265 -0.00146 -0.00411 1.94992 A22 1.78745 0.00001 0.00106 0.00131 0.00240 1.78985 A23 1.90110 0.00016 0.00032 0.00203 0.00235 1.90345 A24 1.90534 0.00035 0.00011 0.00160 0.00170 1.90704 A25 1.90270 -0.00001 0.00166 0.00142 0.00309 1.90578 A26 2.03471 0.00035 0.00009 0.00018 0.00025 2.03496 A27 1.93011 -0.00028 -0.00009 -0.00257 -0.00265 1.92746 A28 1.87380 0.00005 -0.00130 0.00256 0.00126 1.87506 A29 1.84968 -0.00001 -0.00144 -0.00070 -0.00214 1.84754 A30 1.86340 -0.00012 0.00085 -0.00089 -0.00003 1.86337 A31 1.82320 0.00047 -0.00214 0.00207 -0.00008 1.82312 A32 1.76658 -0.00024 0.00037 -0.00092 -0.00057 1.76601 A33 1.90811 -0.00021 0.00251 -0.00306 -0.00055 1.90756 A34 2.05294 -0.00014 -0.00084 -0.00447 -0.00536 2.04758 D1 0.00737 -0.00001 -0.00008 0.00048 0.00040 0.00776 D2 -3.13311 -0.00001 0.00021 -0.00039 -0.00018 -3.13330 D3 -3.13592 -0.00003 -0.00010 -0.00070 -0.00080 -3.13672 D4 0.00679 -0.00003 0.00019 -0.00158 -0.00138 0.00541 D5 -0.00757 -0.00002 0.00191 -0.00091 0.00100 -0.00657 D6 3.13398 0.00004 0.00153 0.00144 0.00298 3.13695 D7 3.13571 0.00000 0.00193 0.00027 0.00219 3.13790 D8 -0.00593 0.00006 0.00155 0.00262 0.00417 -0.00176 D9 0.00321 0.00004 -0.00324 0.00050 -0.00274 0.00047 D10 -3.13561 -0.00001 -0.00248 -0.00221 -0.00469 -3.14030 D11 -3.13950 0.00004 -0.00353 0.00138 -0.00216 3.14153 D12 0.00487 -0.00001 -0.00277 -0.00134 -0.00411 0.00076 D13 -0.01334 -0.00004 0.00467 -0.00104 0.00363 -0.00972 D14 3.11463 -0.00014 0.00484 -0.00066 0.00419 3.11882 D15 3.12536 0.00001 0.00387 0.00179 0.00566 3.13102 D16 -0.02985 -0.00009 0.00405 0.00218 0.00622 -0.02363 D17 0.55322 -0.00003 -0.00715 -0.01034 -0.01749 0.53574 D18 2.54914 -0.00018 -0.00491 -0.01071 -0.01562 2.53352 D19 -1.59637 -0.00013 -0.00683 -0.01262 -0.01944 -1.61581 D20 -2.58553 -0.00008 -0.00636 -0.01313 -0.01949 -2.60502 D21 -0.58961 -0.00023 -0.00413 -0.01350 -0.01762 -0.60723 D22 1.54806 -0.00018 -0.00605 -0.01540 -0.02144 1.52662 D23 0.01322 0.00001 -0.00288 0.00062 -0.00227 0.01096 D24 -3.13615 -0.00001 -0.00282 0.00033 -0.00248 -3.13862 D25 -3.11566 0.00010 -0.00306 0.00027 -0.00279 -3.11844 D26 0.01816 0.00008 -0.00299 -0.00001 -0.00300 0.01516 D27 -1.96280 -0.00006 -0.00158 0.00340 0.00181 -1.96099 D28 0.16112 0.00024 -0.00190 0.00806 0.00615 0.16727 D29 2.29344 0.00011 -0.00076 0.00487 0.00410 2.29754 D30 1.16539 -0.00016 -0.00140 0.00377 0.00236 1.16775 D31 -2.99387 0.00014 -0.00173 0.00843 0.00670 -2.98717 D32 -0.86155 0.00001 -0.00058 0.00524 0.00465 -0.85690 D33 -0.00277 0.00002 -0.00042 0.00036 -0.00005 -0.00283 D34 3.13886 -0.00004 -0.00004 -0.00200 -0.00203 3.13683 D35 -3.13659 0.00004 -0.00049 0.00064 0.00015 -3.13644 D36 0.00505 -0.00002 -0.00011 -0.00172 -0.00182 0.00322 D37 1.10342 -0.00007 0.00158 0.01315 0.01472 1.11814 D38 -3.07527 -0.00012 0.00409 0.01303 0.01711 -3.05816 D39 -1.06208 0.00021 0.00501 0.01664 0.02166 -1.04042 D40 -1.74122 -0.00013 -0.00217 -0.00341 -0.00558 -1.74680 D41 0.24064 -0.00030 -0.00001 -0.00640 -0.00641 0.23423 D42 0.39782 0.00013 -0.00094 0.00060 -0.00034 0.39748 D43 2.37969 -0.00004 0.00121 -0.00238 -0.00117 2.37851 D44 2.37513 0.00008 -0.00280 0.00057 -0.00222 2.37290 D45 -1.92620 -0.00008 -0.00064 -0.00241 -0.00306 -1.92925 D46 -0.88443 0.00004 0.00026 -0.00347 -0.00319 -0.88762 D47 1.03260 0.00038 -0.00111 -0.00261 -0.00372 1.02888 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.042481 0.001800 NO RMS Displacement 0.008510 0.001200 NO Predicted change in Energy=-2.505243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.395674 -1.513107 0.025537 2 6 0 -3.009520 -1.471558 0.158972 3 6 0 -2.319844 -0.248222 0.106779 4 6 0 -3.031157 0.947889 -0.081151 5 6 0 -4.432935 0.892257 -0.226282 6 6 0 -5.108918 -0.324140 -0.172001 7 1 0 -0.366038 -1.200998 -0.135654 8 1 0 -4.922430 -2.464250 0.071684 9 1 0 -2.453859 -2.397686 0.304909 10 6 0 -0.824212 -0.268739 0.255465 11 6 0 -2.395271 2.293707 -0.122275 12 1 0 -4.995000 1.812870 -0.375330 13 1 0 -6.192135 -0.351588 -0.281235 14 1 0 -2.711643 2.875511 0.772678 15 16 0 -0.561161 2.334424 -0.184501 16 8 0 -0.153439 2.612020 1.198812 17 8 0 -0.213685 0.741000 -0.553762 18 1 0 -0.514485 -0.128234 1.311914 19 1 0 -2.756889 2.865070 -0.997462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393181 0.000000 3 C 2.432201 1.405321 0.000000 4 C 2.815988 2.431430 1.404267 0.000000 5 C 2.418797 2.786064 2.424206 1.410369 0.000000 6 C 1.400494 2.415281 2.804000 2.437909 1.392666 7 H 4.044918 2.673575 2.187216 3.423966 4.574886 8 H 1.088244 2.156915 3.418401 3.904224 3.405074 9 H 2.152016 1.089849 2.162732 3.416897 3.875904 10 C 3.789018 2.496328 1.503145 2.542459 3.821371 11 C 4.302940 3.825392 2.553343 1.489050 2.475269 12 H 3.403235 3.874929 3.411303 2.165967 1.088880 13 H 2.161136 3.402521 3.893055 3.423515 2.155216 14 H 4.759638 4.400270 3.217863 2.132333 2.809639 15 S 5.436093 4.538495 3.138132 2.834439 4.131855 16 O 6.032397 5.090587 3.750578 3.562148 4.827274 17 O 4.785982 3.635945 2.418839 2.864317 4.234643 18 H 4.316974 3.059248 2.173953 3.071206 4.331478 19 H 4.785455 4.495276 3.332108 2.142530 2.701082 6 7 8 9 10 6 C 0.000000 7 H 4.823393 0.000000 8 H 2.161998 4.732811 0.000000 9 H 3.402407 2.446457 2.480457 0.000000 10 C 4.306333 1.109958 4.652895 2.681531 0.000000 11 C 3.770872 4.041155 5.390947 4.711166 3.029363 12 H 2.149681 5.528846 4.301028 4.964766 4.703878 13 H 1.089057 5.889491 2.489989 4.301719 5.395323 14 H 4.108177 4.790080 5.821686 5.300177 3.703541 15 S 5.267847 3.541140 6.489497 5.120028 2.653153 16 O 5.920890 4.045381 7.055652 5.584635 3.104612 17 O 5.024299 1.992331 5.730366 3.950576 1.430792 18 H 4.832101 1.807849 5.140537 3.150499 1.109846 19 H 4.047776 4.794976 5.851008 5.429972 3.889193 11 12 13 14 15 11 C 0.000000 12 H 2.655905 0.000000 13 H 4.630231 2.475251 0.000000 14 H 1.113342 2.767824 4.861968 0.000000 15 S 1.835617 4.468486 6.239543 2.415272 0.000000 16 O 2.621527 5.153375 6.887624 2.606804 1.468623 17 O 2.712268 4.903236 6.083576 3.543357 1.672152 18 H 3.385269 5.166206 5.901163 3.760420 2.882034 19 H 1.105973 2.550160 4.760335 1.770749 2.400773 16 17 18 19 16 O 0.000000 17 O 2.564344 0.000000 18 H 2.766250 2.080095 0.000000 19 H 3.415495 3.343117 4.395618 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 3.145228 0.523137 0.120665 2 6 0 1.996877 1.311541 0.146398 3 6 0 0.722034 0.725443 0.067719 4 6 0 0.599163 -0.669474 -0.037513 5 6 0 1.768998 -1.456427 -0.073997 6 6 0 3.028608 -0.867762 0.005849 7 1 0 -0.278519 2.625536 -0.347561 8 1 0 4.128511 0.984739 0.186647 9 1 0 2.088040 2.394506 0.227919 10 6 0 -0.478703 1.629165 0.098731 11 6 0 -0.705130 -1.385296 -0.098241 12 1 0 1.686404 -2.538897 -0.158241 13 1 0 3.923279 -1.488234 -0.019094 14 1 0 -0.838054 -1.983357 0.831373 15 16 0 -2.204245 -0.345863 -0.302503 16 8 0 -2.765714 -0.242239 1.050593 17 8 0 -1.525937 1.120635 -0.733052 18 1 0 -0.863995 1.765046 1.130644 19 1 0 -0.706981 -2.114655 -0.929630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3295380 0.6990704 0.5783482 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 341.6817612254 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000262 0.000089 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779563176642E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000195391 -0.000004660 -0.000065456 2 6 0.000237071 -0.000032062 0.000024600 3 6 0.000322346 -0.000184637 0.000046182 4 6 -0.000442716 -0.000011751 -0.000315787 5 6 0.000041906 0.000218931 -0.000036214 6 6 -0.000126853 -0.000192157 0.000052154 7 1 -0.000101818 0.000139271 0.000042709 8 1 0.000028825 -0.000007452 -0.000006404 9 1 -0.000040993 -0.000015510 0.000038082 10 6 -0.000199235 -0.000203075 -0.000224201 11 6 0.002167003 -0.000219093 0.001074267 12 1 -0.000027989 -0.000016961 -0.000053210 13 1 0.000014313 0.000014735 0.000003798 14 1 -0.000137801 -0.000144901 -0.000006572 15 16 -0.002040086 0.002917132 0.001316155 16 8 0.000036818 -0.000391052 -0.001255421 17 8 0.000697761 -0.002369650 -0.000108321 18 1 0.000052427 0.000015865 0.000183004 19 1 -0.000285589 0.000487026 -0.000709364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917132 RMS 0.000723769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365797 RMS 0.000341036 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 11 12 13 14 DE= -3.63D-05 DEPred=-2.51D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.5031D+00 1.8244D-01 Trust test= 1.45D+00 RLast= 6.08D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00370 0.00943 0.01195 0.01397 0.01941 Eigenvalues --- 0.02001 0.02124 0.02162 0.02200 0.02285 Eigenvalues --- 0.03047 0.04093 0.06311 0.07052 0.07168 Eigenvalues --- 0.08739 0.10727 0.12297 0.12428 0.12924 Eigenvalues --- 0.15489 0.15986 0.16000 0.16040 0.16164 Eigenvalues --- 0.20317 0.21745 0.22003 0.22608 0.24132 Eigenvalues --- 0.24472 0.27672 0.31835 0.33507 0.33663 Eigenvalues --- 0.33692 0.33720 0.33878 0.35815 0.37695 Eigenvalues --- 0.38019 0.39313 0.42385 0.43089 0.46201 Eigenvalues --- 0.47465 0.48790 0.50016 0.54960 0.73518 Eigenvalues --- 2.59363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.84062722D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76105 -0.73896 -0.02209 Iteration 1 RMS(Cart)= 0.00888726 RMS(Int)= 0.00004674 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00001571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00018 0.00064 0.00063 0.00127 2.63400 R2 2.64655 0.00002 -0.00114 0.00024 -0.00089 2.64566 R3 2.05648 -0.00001 -0.00017 0.00005 -0.00011 2.05637 R4 2.65567 0.00003 -0.00148 0.00022 -0.00126 2.65441 R5 2.05952 0.00000 -0.00003 0.00005 0.00002 2.05953 R6 2.65368 0.00037 0.00007 0.00101 0.00107 2.65475 R7 2.84053 -0.00017 0.00032 0.00035 0.00066 2.84119 R8 2.66521 0.00009 -0.00072 -0.00019 -0.00091 2.66430 R9 2.81390 0.00044 -0.00050 0.00144 0.00095 2.81484 R10 2.63176 0.00022 0.00047 0.00064 0.00111 2.63287 R11 2.05769 0.00001 0.00011 -0.00001 0.00010 2.05779 R12 2.05802 -0.00001 -0.00001 0.00001 -0.00001 2.05801 R13 2.09752 -0.00017 -0.00238 -0.00027 -0.00265 2.09486 R14 2.70380 -0.00001 -0.00020 0.00061 0.00041 2.70421 R15 2.09730 0.00019 0.00224 0.00045 0.00269 2.09999 R16 2.10391 -0.00004 -0.00012 0.00033 0.00020 2.10412 R17 3.46881 -0.00138 -0.00253 -0.00278 -0.00530 3.46351 R18 2.08999 0.00091 0.00077 0.00244 0.00321 2.09320 R19 2.77529 -0.00125 -0.00040 -0.00162 -0.00202 2.77327 R20 3.15991 0.00237 0.00318 0.00330 0.00649 3.16639 A1 2.08852 0.00003 -0.00007 0.00010 0.00003 2.08854 A2 2.09856 -0.00005 -0.00044 -0.00038 -0.00082 2.09774 A3 2.09610 0.00001 0.00051 0.00028 0.00079 2.09689 A4 2.10678 -0.00001 -0.00012 -0.00016 -0.00029 2.10649 A5 2.08836 -0.00004 -0.00029 -0.00030 -0.00058 2.08777 A6 2.08805 0.00005 0.00040 0.00046 0.00087 2.08892 A7 2.09191 0.00000 0.00048 -0.00008 0.00041 2.09232 A8 2.06321 -0.00003 0.00179 0.00033 0.00216 2.06537 A9 2.12806 0.00003 -0.00227 -0.00025 -0.00258 2.12549 A10 2.07559 -0.00003 -0.00035 0.00023 -0.00011 2.07547 A11 2.16183 0.00004 -0.00002 -0.00068 -0.00074 2.16109 A12 2.04570 0.00000 0.00037 0.00045 0.00085 2.04655 A13 2.10932 -0.00002 0.00007 -0.00019 -0.00013 2.10919 A14 2.08723 0.00004 0.00037 0.00035 0.00072 2.08795 A15 2.08661 -0.00003 -0.00044 -0.00015 -0.00059 2.08602 A16 2.09417 0.00002 0.00001 0.00012 0.00013 2.09431 A17 2.09359 0.00000 0.00045 0.00020 0.00066 2.09424 A18 2.09542 -0.00003 -0.00047 -0.00032 -0.00079 2.09463 A19 1.96853 0.00003 0.00218 -0.00057 0.00164 1.97017 A20 1.93799 -0.00023 -0.00329 0.00050 -0.00287 1.93512 A21 1.94992 0.00004 -0.00341 0.00030 -0.00311 1.94681 A22 1.78985 0.00002 0.00194 0.00024 0.00221 1.79206 A23 1.90345 0.00000 0.00183 -0.00021 0.00161 1.90507 A24 1.90704 0.00015 0.00130 -0.00028 0.00101 1.90805 A25 1.90578 -0.00020 0.00253 -0.00061 0.00192 1.90770 A26 2.03496 0.00036 0.00020 0.00166 0.00182 2.03678 A27 1.92746 -0.00013 -0.00203 -0.00156 -0.00358 1.92388 A28 1.87506 0.00011 0.00082 0.00233 0.00314 1.87820 A29 1.84754 0.00005 -0.00179 -0.00104 -0.00283 1.84471 A30 1.86337 -0.00020 0.00007 -0.00094 -0.00086 1.86251 A31 1.82312 0.00055 -0.00029 0.00295 0.00265 1.82577 A32 1.76601 -0.00025 -0.00039 0.00026 -0.00016 1.76585 A33 1.90756 -0.00036 -0.00014 -0.00192 -0.00206 1.90550 A34 2.04758 0.00001 -0.00417 0.00162 -0.00261 2.04497 D1 0.00776 -0.00002 0.00029 -0.00094 -0.00065 0.00712 D2 -3.13330 -0.00001 -0.00012 -0.00042 -0.00054 -3.13383 D3 -3.13672 -0.00002 -0.00062 -0.00038 -0.00100 -3.13772 D4 0.00541 -0.00001 -0.00103 0.00014 -0.00089 0.00452 D5 -0.00657 0.00000 0.00097 0.00200 0.00297 -0.00361 D6 3.13695 0.00000 0.00243 0.00046 0.00289 3.13984 D7 3.13790 0.00000 0.00188 0.00144 0.00332 3.14122 D8 -0.00176 0.00000 0.00334 -0.00010 0.00325 0.00149 D9 0.00047 0.00004 -0.00244 -0.00099 -0.00343 -0.00295 D10 -3.14030 0.00003 -0.00384 0.00227 -0.00157 3.14131 D11 3.14153 0.00003 -0.00203 -0.00151 -0.00354 3.13800 D12 0.00076 0.00002 -0.00343 0.00174 -0.00168 -0.00092 D13 -0.00972 -0.00003 0.00327 0.00182 0.00510 -0.00462 D14 3.11882 -0.00009 0.00372 0.00154 0.00526 3.12408 D15 3.13102 -0.00002 0.00473 -0.00155 0.00318 3.13421 D16 -0.02363 -0.00008 0.00518 -0.00184 0.00335 -0.02028 D17 0.53574 0.00000 -0.01409 -0.00337 -0.01745 0.51829 D18 2.53352 -0.00011 -0.01242 -0.00310 -0.01551 2.51801 D19 -1.61581 -0.00006 -0.01554 -0.00289 -0.01843 -1.63424 D20 -2.60502 -0.00001 -0.01552 -0.00004 -0.01556 -2.62058 D21 -0.60723 -0.00012 -0.01386 0.00022 -0.01362 -0.62086 D22 1.52662 -0.00006 -0.01698 0.00043 -0.01654 1.51007 D23 0.01096 0.00001 -0.00204 -0.00077 -0.00281 0.00814 D24 -3.13862 0.00002 -0.00219 -0.00007 -0.00226 -3.14089 D25 -3.11844 0.00006 -0.00246 -0.00050 -0.00296 -3.12140 D26 0.01516 0.00007 -0.00261 0.00021 -0.00241 0.01276 D27 -1.96099 -0.00004 0.00121 0.00162 0.00282 -1.95817 D28 0.16727 0.00020 0.00447 0.00542 0.00989 0.17717 D29 2.29754 0.00009 0.00304 0.00412 0.00716 2.30470 D30 1.16775 -0.00010 0.00164 0.00133 0.00298 1.17073 D31 -2.98717 0.00015 0.00491 0.00513 0.01005 -2.97712 D32 -0.85690 0.00004 0.00348 0.00384 0.00731 -0.84959 D33 -0.00283 0.00000 -0.00009 -0.00114 -0.00123 -0.00406 D34 3.13683 0.00000 -0.00155 0.00039 -0.00115 3.13568 D35 -3.13644 0.00000 0.00006 -0.00185 -0.00179 -3.13822 D36 0.00322 0.00000 -0.00140 -0.00031 -0.00171 0.00151 D37 1.11814 -0.00004 0.01137 -0.00258 0.00878 1.12692 D38 -3.05816 -0.00011 0.01347 -0.00287 0.01059 -3.04757 D39 -1.04042 -0.00004 0.01703 -0.00310 0.01394 -1.02648 D40 -1.74680 0.00001 -0.00448 -0.00566 -0.01015 -1.75695 D41 0.23423 -0.00029 -0.00488 -0.00668 -0.01156 0.22266 D42 0.39748 0.00009 -0.00036 -0.00345 -0.00381 0.39368 D43 2.37851 -0.00021 -0.00076 -0.00447 -0.00523 2.37329 D44 2.37290 0.00010 -0.00200 -0.00401 -0.00600 2.36690 D45 -1.92925 -0.00020 -0.00239 -0.00503 -0.00742 -1.93668 D46 -0.88762 0.00005 -0.00240 0.00551 0.00314 -0.88448 D47 1.02888 0.00043 -0.00295 0.00826 0.00532 1.03420 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.039771 0.001800 NO RMS Displacement 0.008888 0.001200 NO Predicted change in Energy=-2.426866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396449 -1.514505 0.018669 2 6 0 -3.009827 -1.473598 0.154446 3 6 0 -2.320779 -0.250388 0.109494 4 6 0 -3.031558 0.946835 -0.077591 5 6 0 -4.432867 0.892114 -0.222905 6 6 0 -5.109292 -0.324895 -0.173018 7 1 0 -0.364281 -1.202988 -0.114608 8 1 0 -4.922355 -2.466341 0.058365 9 1 0 -2.454891 -2.400797 0.296357 10 6 0 -0.825147 -0.267782 0.262069 11 6 0 -2.393552 2.292240 -0.117535 12 1 0 -4.995330 1.812995 -0.369172 13 1 0 -6.192631 -0.350848 -0.281368 14 1 0 -2.705683 2.874376 0.778826 15 16 0 -0.562876 2.333496 -0.195746 16 8 0 -0.139914 2.617869 1.180459 17 8 0 -0.217198 0.734602 -0.558546 18 1 0 -0.520971 -0.111599 1.319425 19 1 0 -2.762696 2.865439 -0.990527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393854 0.000000 3 C 2.432005 1.404653 0.000000 4 C 2.816094 2.431627 1.404831 0.000000 5 C 2.418988 2.786401 2.424194 1.409885 0.000000 6 C 1.400022 2.415472 2.803778 2.437906 1.393253 7 H 4.046378 2.672926 2.187590 3.425999 4.577616 8 H 1.088184 2.156973 3.417786 3.904276 3.405574 9 H 2.152271 1.089858 2.162675 3.417458 3.876246 10 C 3.790483 2.497679 1.503495 2.541439 3.820498 11 C 4.303656 3.825612 2.553781 1.489551 2.475936 12 H 3.403136 3.875319 3.411729 2.166023 1.088936 13 H 2.161109 3.403049 3.892828 3.423141 2.155260 14 H 4.764326 4.403094 3.218743 2.134259 2.813537 15 S 5.435933 4.539182 3.140040 2.833933 4.129787 16 O 6.045193 5.101883 3.758994 3.568845 4.834988 17 O 4.780983 3.630879 2.416926 2.863037 4.231941 18 H 4.321972 3.067022 2.173133 3.061859 4.323095 19 H 4.782419 4.494361 3.333723 2.141677 2.696798 6 7 8 9 10 6 C 0.000000 7 H 4.825929 0.000000 8 H 2.162007 4.733077 0.000000 9 H 3.402283 2.444236 2.479781 0.000000 10 C 4.306561 1.108554 4.654274 2.684585 0.000000 11 C 3.771966 4.041604 5.391649 4.711652 3.026171 12 H 2.149893 5.532411 4.301260 4.965159 4.703034 13 H 1.089053 5.892674 2.490849 4.301948 5.395564 14 H 4.113233 4.785946 5.827175 5.303124 3.698190 15 S 5.266637 3.542985 6.489073 5.122052 2.654248 16 O 5.931820 4.040605 7.069656 5.597121 3.104830 17 O 5.020334 1.993230 5.724082 3.945739 1.431008 18 H 4.829656 1.808904 5.148521 3.166567 1.111269 19 H 4.043892 4.803303 5.847408 5.429922 3.891037 11 12 13 14 15 11 C 0.000000 12 H 2.657489 0.000000 13 H 4.630957 2.474562 0.000000 14 H 1.113450 2.772528 4.866713 0.000000 15 S 1.832810 4.466279 6.237562 2.415359 0.000000 16 O 2.621013 5.159869 6.898233 2.609651 1.467552 17 O 2.712424 4.901973 6.079542 3.543974 1.675584 18 H 3.368955 5.155125 5.898094 3.739152 2.876802 19 H 1.107673 2.545265 4.755193 1.770294 2.398718 16 17 18 19 16 O 0.000000 17 O 2.564529 0.000000 18 H 2.759440 2.082092 0.000000 19 H 3.413717 3.347632 4.384514 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 3.147124 0.521623 0.113292 2 6 0 1.998989 1.311395 0.142867 3 6 0 0.724057 0.725980 0.072957 4 6 0 0.599405 -0.669405 -0.031504 5 6 0 1.767992 -1.457261 -0.069771 6 6 0 3.028854 -0.869124 0.004226 7 1 0 -0.279470 2.629117 -0.322712 8 1 0 4.130700 0.983495 0.171601 9 1 0 2.092072 2.394495 0.220456 10 6 0 -0.478335 1.627874 0.109557 11 6 0 -0.706752 -1.383078 -0.089705 12 1 0 1.684917 -2.539960 -0.151267 13 1 0 3.922434 -1.491148 -0.021006 14 1 0 -0.842417 -1.978918 0.841069 15 16 0 -2.202506 -0.346526 -0.307589 16 8 0 -2.778175 -0.239871 1.038122 17 8 0 -1.519826 1.123556 -0.732311 18 1 0 -0.867107 1.747889 1.143662 19 1 0 -0.705041 -2.118069 -0.918392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3336309 0.6985756 0.5777774 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 341.6592678142 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000390 0.000290 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779883652891E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.000138851 -0.000054430 -0.000018116 2 6 -0.000125108 -0.000146682 0.000049755 3 6 0.000486406 0.000082327 -0.000197785 4 6 -0.000243562 0.000043082 -0.000024931 5 6 -0.000097341 0.000079192 -0.000069587 6 6 -0.000064432 0.000072768 0.000028036 7 1 0.000143983 -0.000211344 -0.000133057 8 1 -0.000024987 -0.000001591 0.000032442 9 1 -0.000014710 0.000023582 0.000056265 10 6 -0.000568068 0.000679308 0.000478705 11 6 0.000835727 -0.000028230 0.000417613 12 1 0.000012611 -0.000044384 -0.000037972 13 1 0.000019751 -0.000024641 -0.000034610 14 1 -0.000052364 -0.000376667 0.000037615 15 16 -0.001168038 0.001674978 0.000172988 16 8 0.000157302 -0.000237196 -0.000394631 17 8 0.000487366 -0.001634802 0.000348767 18 1 0.000115433 -0.000172643 -0.000461713 19 1 -0.000038821 0.000277373 -0.000249783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674978 RMS 0.000427769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300120 RMS 0.000196162 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 11 12 13 14 15 DE= -3.20D-05 DEPred=-2.43D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 2.5031D+00 1.6677D-01 Trust test= 1.32D+00 RLast= 5.56D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00349 0.01015 0.01181 0.01435 0.01873 Eigenvalues --- 0.02001 0.02110 0.02125 0.02195 0.02269 Eigenvalues --- 0.02320 0.04157 0.06196 0.07085 0.07308 Eigenvalues --- 0.08750 0.11048 0.12156 0.12415 0.13175 Eigenvalues --- 0.14664 0.15940 0.16000 0.16011 0.16064 Eigenvalues --- 0.19641 0.21626 0.22003 0.22598 0.24075 Eigenvalues --- 0.24485 0.27943 0.32023 0.33547 0.33671 Eigenvalues --- 0.33689 0.33733 0.34011 0.35927 0.37304 Eigenvalues --- 0.38307 0.39272 0.42348 0.43111 0.45970 Eigenvalues --- 0.47372 0.48885 0.50539 0.54873 0.64748 Eigenvalues --- 2.59045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-7.97014630D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91759 -1.13643 0.00624 0.21260 Iteration 1 RMS(Cart)= 0.00662131 RMS(Int)= 0.00003073 Iteration 2 RMS(Cart)= 0.00003289 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 -0.00006 0.00045 0.00002 0.00046 2.63447 R2 2.64566 0.00009 -0.00035 -0.00005 -0.00041 2.64525 R3 2.05637 0.00001 -0.00011 0.00009 -0.00002 2.05635 R4 2.65441 0.00014 -0.00039 -0.00008 -0.00047 2.65394 R5 2.05953 -0.00002 -0.00007 -0.00004 -0.00011 2.05942 R6 2.65475 0.00013 0.00040 -0.00006 0.00035 2.65510 R7 2.84119 -0.00025 -0.00055 0.00004 -0.00049 2.84070 R8 2.66430 0.00009 -0.00034 -0.00019 -0.00052 2.66378 R9 2.81484 0.00008 0.00081 -0.00031 0.00049 2.81534 R10 2.63287 0.00002 0.00048 0.00004 0.00052 2.63339 R11 2.05779 -0.00004 -0.00001 -0.00015 -0.00015 2.05764 R12 2.05801 -0.00002 -0.00013 0.00004 -0.00009 2.05793 R13 2.09486 0.00028 -0.00084 0.00069 -0.00015 2.09472 R14 2.70421 -0.00033 0.00039 -0.00073 -0.00035 2.70387 R15 2.09999 -0.00043 0.00098 -0.00104 -0.00006 2.09994 R16 2.10412 -0.00015 0.00001 -0.00027 -0.00025 2.10386 R17 3.46351 -0.00057 -0.00323 -0.00111 -0.00436 3.45915 R18 2.09320 0.00035 0.00386 -0.00057 0.00329 2.09649 R19 2.77327 -0.00037 -0.00144 -0.00042 -0.00186 2.77141 R20 3.16639 0.00130 0.00349 0.00212 0.00561 3.17200 A1 2.08854 0.00004 0.00022 -0.00005 0.00018 2.08872 A2 2.09774 0.00000 -0.00042 0.00008 -0.00034 2.09740 A3 2.09689 -0.00004 0.00020 -0.00004 0.00016 2.09705 A4 2.10649 0.00000 -0.00024 0.00005 -0.00017 2.10632 A5 2.08777 0.00000 -0.00031 0.00009 -0.00022 2.08755 A6 2.08892 0.00000 0.00055 -0.00015 0.00040 2.08931 A7 2.09232 -0.00005 -0.00008 -0.00006 -0.00013 2.09219 A8 2.06537 -0.00005 0.00070 0.00048 0.00115 2.06652 A9 2.12549 0.00010 -0.00062 -0.00041 -0.00102 2.12447 A10 2.07547 0.00003 0.00036 0.00008 0.00046 2.07593 A11 2.16109 -0.00008 -0.00128 -0.00044 -0.00173 2.15937 A12 2.04655 0.00005 0.00091 0.00036 0.00126 2.04781 A13 2.10919 -0.00004 -0.00042 -0.00001 -0.00042 2.10877 A14 2.08795 0.00004 0.00055 0.00010 0.00064 2.08859 A15 2.08602 0.00001 -0.00012 -0.00009 -0.00022 2.08580 A16 2.09431 0.00002 0.00008 -0.00001 0.00007 2.09438 A17 2.09424 -0.00003 0.00015 0.00000 0.00015 2.09439 A18 2.09463 0.00001 -0.00022 0.00001 -0.00022 2.09442 A19 1.97017 0.00000 -0.00083 0.00057 -0.00027 1.96990 A20 1.93512 -0.00006 -0.00150 0.00041 -0.00104 1.93408 A21 1.94681 0.00023 0.00083 0.00073 0.00155 1.94837 A22 1.79206 -0.00009 0.00039 -0.00076 -0.00038 1.79168 A23 1.90507 -0.00011 0.00063 -0.00105 -0.00043 1.90464 A24 1.90805 -0.00001 0.00044 -0.00004 0.00042 1.90847 A25 1.90770 -0.00029 -0.00066 -0.00033 -0.00101 1.90670 A26 2.03678 0.00021 0.00151 0.00052 0.00201 2.03878 A27 1.92388 0.00005 -0.00260 0.00044 -0.00216 1.92172 A28 1.87820 0.00014 0.00397 -0.00029 0.00369 1.88189 A29 1.84471 0.00009 -0.00061 -0.00014 -0.00075 1.84395 A30 1.86251 -0.00020 -0.00167 -0.00027 -0.00194 1.86056 A31 1.82577 0.00036 0.00469 -0.00069 0.00401 1.82978 A32 1.76585 -0.00017 -0.00041 0.00056 0.00012 1.76598 A33 1.90550 -0.00035 -0.00440 -0.00093 -0.00532 1.90018 A34 2.04497 -0.00005 -0.00034 -0.00084 -0.00117 2.04380 D1 0.00712 -0.00001 -0.00059 0.00063 0.00003 0.00715 D2 -3.13383 -0.00001 -0.00067 0.00025 -0.00043 -3.13426 D3 -3.13772 0.00000 -0.00064 0.00018 -0.00046 -3.13817 D4 0.00452 -0.00001 -0.00072 -0.00020 -0.00092 0.00360 D5 -0.00361 -0.00003 0.00050 -0.00177 -0.00127 -0.00488 D6 3.13984 -0.00002 0.00040 -0.00079 -0.00039 3.13946 D7 3.14122 -0.00004 0.00054 -0.00133 -0.00078 3.14044 D8 0.00149 -0.00003 0.00044 -0.00034 0.00010 0.00159 D9 -0.00295 0.00006 0.00085 0.00144 0.00230 -0.00066 D10 3.14131 0.00002 0.00218 -0.00036 0.00181 -3.14007 D11 3.13800 0.00007 0.00093 0.00182 0.00276 3.14075 D12 -0.00092 0.00002 0.00226 0.00002 0.00227 0.00134 D13 -0.00462 -0.00007 -0.00101 -0.00233 -0.00334 -0.00796 D14 3.12408 -0.00011 -0.00117 -0.00264 -0.00380 3.12028 D15 3.13421 -0.00003 -0.00238 -0.00046 -0.00283 3.13138 D16 -0.02028 -0.00006 -0.00254 -0.00077 -0.00329 -0.02357 D17 0.51829 0.00006 -0.00468 -0.00009 -0.00477 0.51352 D18 2.51801 -0.00009 -0.00567 -0.00043 -0.00607 2.51194 D19 -1.63424 0.00002 -0.00549 0.00031 -0.00518 -1.63943 D20 -2.62058 0.00001 -0.00333 -0.00193 -0.00527 -2.62584 D21 -0.62086 -0.00014 -0.00432 -0.00226 -0.00657 -0.62742 D22 1.51007 -0.00003 -0.00414 -0.00153 -0.00568 1.50439 D23 0.00814 0.00004 0.00094 0.00119 0.00212 0.01026 D24 -3.14089 0.00003 0.00142 0.00067 0.00209 -3.13880 D25 -3.12140 0.00007 0.00110 0.00149 0.00258 -3.11882 D26 0.01276 0.00007 0.00158 0.00097 0.00255 0.01530 D27 -1.95817 0.00004 0.00385 0.00422 0.00809 -1.95008 D28 0.17717 0.00014 0.00972 0.00394 0.01369 0.19086 D29 2.30470 0.00007 0.00646 0.00433 0.01080 2.31550 D30 1.17073 0.00001 0.00369 0.00391 0.00763 1.17836 D31 -2.97712 0.00011 0.00957 0.00363 0.01322 -2.96390 D32 -0.84959 0.00003 0.00631 0.00402 0.01033 -0.83926 D33 -0.00406 0.00002 -0.00068 0.00086 0.00018 -0.00387 D34 3.13568 0.00001 -0.00058 -0.00012 -0.00070 3.13498 D35 -3.13822 0.00002 -0.00116 0.00138 0.00021 -3.13801 D36 0.00151 0.00001 -0.00106 0.00039 -0.00067 0.00084 D37 1.12692 0.00001 0.00318 0.00030 0.00347 1.13038 D38 -3.04757 -0.00007 0.00168 0.00073 0.00242 -3.04515 D39 -1.02648 -0.00024 0.00279 -0.00086 0.00192 -1.02456 D40 -1.75695 0.00012 -0.00581 -0.00320 -0.00902 -1.76597 D41 0.22266 -0.00020 -0.00920 -0.00423 -0.01342 0.20924 D42 0.39368 0.00000 -0.00243 -0.00350 -0.00592 0.38776 D43 2.37329 -0.00033 -0.00581 -0.00453 -0.01033 2.36296 D44 2.36690 0.00008 -0.00209 -0.00392 -0.00601 2.36089 D45 -1.93668 -0.00025 -0.00547 -0.00495 -0.01041 -1.94709 D46 -0.88448 0.00006 0.00330 0.00275 0.00605 -0.87844 D47 1.03420 0.00028 0.00686 0.00191 0.00877 1.04297 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.027904 0.001800 NO RMS Displacement 0.006620 0.001200 NO Predicted change in Energy=-1.196252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396982 -1.514956 0.016768 2 6 0 -3.010436 -1.473949 0.155775 3 6 0 -2.321586 -0.250896 0.111270 4 6 0 -3.032646 0.946371 -0.075863 5 6 0 -4.433199 0.891673 -0.225727 6 6 0 -5.109446 -0.325827 -0.177713 7 1 0 -0.364814 -1.203165 -0.107068 8 1 0 -4.922633 -2.466952 0.055743 9 1 0 -2.456141 -2.401063 0.300261 10 6 0 -0.826291 -0.266422 0.264781 11 6 0 -2.393050 2.291462 -0.110367 12 1 0 -4.995704 1.812109 -0.374015 13 1 0 -6.192446 -0.351928 -0.288925 14 1 0 -2.701823 2.867852 0.790690 15 16 0 -0.565452 2.334593 -0.203994 16 8 0 -0.125837 2.620113 1.165693 17 8 0 -0.219902 0.731500 -0.562082 18 1 0 -0.521195 -0.104510 1.320978 19 1 0 -2.768711 2.870220 -0.979110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394100 0.000000 3 C 2.431882 1.404405 0.000000 4 C 2.815693 2.431481 1.405017 0.000000 5 C 2.419086 2.786748 2.424446 1.409609 0.000000 6 C 1.399805 2.415624 2.803799 2.437613 1.393528 7 H 4.046101 2.672401 2.187109 3.426195 4.577574 8 H 1.088174 2.156979 3.417518 3.903863 3.405749 9 H 2.152305 1.089797 2.162646 3.417476 3.876535 10 C 3.790802 2.498098 1.503235 2.540652 3.819891 11 C 4.303571 3.824960 2.553001 1.489813 2.476877 12 H 3.403020 3.875583 3.412096 2.166101 1.088855 13 H 2.160966 3.403215 3.892803 3.422763 2.155339 14 H 4.762513 4.398818 3.214465 2.133647 2.817100 15 S 5.435843 4.540085 3.141361 2.833836 4.128190 16 O 6.054874 5.109030 3.765078 3.576648 4.845298 17 O 4.778037 3.628555 2.415695 2.862536 4.229735 18 H 4.325743 3.070730 2.173990 3.059887 4.323014 19 H 4.782553 4.496466 3.336198 2.141661 2.693094 6 7 8 9 10 6 C 0.000000 7 H 4.825582 0.000000 8 H 2.161901 4.732587 0.000000 9 H 3.402218 2.444284 2.479458 0.000000 10 C 4.306361 1.108477 4.654680 2.685956 0.000000 11 C 3.772736 4.040566 5.391556 4.710879 3.022952 12 H 2.149940 5.532476 4.301208 4.965364 4.702378 13 H 1.089008 5.892280 2.490893 4.301867 5.395324 14 H 4.115099 4.779201 5.825142 5.297390 3.690241 15 S 5.265587 3.544768 6.489015 5.124003 2.655761 16 O 5.943034 4.036643 7.079510 5.602811 3.103927 17 O 5.017302 1.992729 5.720794 3.944281 1.430825 18 H 4.831884 1.808540 5.153117 3.171756 1.111239 19 H 4.041782 4.809537 5.847710 5.433315 3.893429 11 12 13 14 15 11 C 0.000000 12 H 2.659530 0.000000 13 H 4.631932 2.474365 0.000000 14 H 1.113316 2.780832 4.870010 0.000000 15 S 1.830503 4.464194 6.235997 2.416163 0.000000 16 O 2.622327 5.170994 6.910331 2.614900 1.466569 17 O 2.712950 4.900140 6.076159 3.543152 1.678552 18 H 3.360546 5.154383 5.900516 3.724417 2.876929 19 H 1.109413 2.538748 4.751900 1.771066 2.396257 16 17 18 19 16 O 0.000000 17 O 2.561428 0.000000 18 H 2.757534 2.082212 0.000000 19 H 3.412845 3.353276 4.380725 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 3.148096 0.521500 0.110371 2 6 0 1.999892 1.311482 0.143059 3 6 0 0.725086 0.726097 0.075625 4 6 0 0.600444 -0.669635 -0.026702 5 6 0 1.768534 -1.457501 -0.069469 6 6 0 3.029739 -0.868969 0.000628 7 1 0 -0.279358 2.628995 -0.316191 8 1 0 4.131679 0.983617 0.166367 9 1 0 2.093464 2.394411 0.221593 10 6 0 -0.478084 1.626486 0.113001 11 6 0 -0.707172 -1.381755 -0.077376 12 1 0 1.685701 -2.540110 -0.151323 13 1 0 3.923202 -1.490963 -0.027387 14 1 0 -0.841572 -1.969306 0.858675 15 16 0 -2.200940 -0.349742 -0.310502 16 8 0 -2.789163 -0.232648 1.027821 17 8 0 -1.516188 1.123286 -0.733397 18 1 0 -0.869974 1.743887 1.146195 19 1 0 -0.704501 -2.125996 -0.900112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3377346 0.6980289 0.5772831 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 341.6442321182 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000685 0.000314 0.000096 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780126114061E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.000247797 -0.000115974 -0.000041284 2 6 -0.000254532 -0.000180122 0.000021659 3 6 0.000266697 0.000138728 0.000033601 4 6 0.000052137 0.000084903 -0.000062844 5 6 -0.000139040 -0.000028270 -0.000045423 6 6 -0.000035346 0.000213951 0.000069417 7 1 0.000183274 -0.000299383 -0.000121545 8 1 -0.000040872 -0.000006156 0.000045094 9 1 0.000021859 0.000006101 0.000013913 10 6 -0.000321352 0.000748715 0.000407263 11 6 -0.000281956 0.000251382 -0.000291911 12 1 0.000020246 -0.000013680 -0.000013815 13 1 0.000000430 -0.000028031 -0.000062554 14 1 0.000069925 -0.000330925 0.000100219 15 16 -0.000380971 0.000375644 -0.000634151 16 8 0.000144893 0.000126329 0.000405173 17 8 0.000253591 -0.000816196 0.000326254 18 1 0.000039844 -0.000161076 -0.000465971 19 1 0.000153377 0.000034061 0.000316904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816196 RMS 0.000257514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507964 RMS 0.000120152 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 11 12 13 14 15 16 DE= -2.42D-05 DEPred=-1.20D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 2.5031D+00 1.2821D-01 Trust test= 2.03D+00 RLast= 4.27D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00316 0.00896 0.01157 0.01375 0.01425 Eigenvalues --- 0.01973 0.02003 0.02125 0.02185 0.02202 Eigenvalues --- 0.02287 0.04477 0.06163 0.07104 0.07425 Eigenvalues --- 0.08758 0.10451 0.11995 0.12427 0.12501 Eigenvalues --- 0.14993 0.15990 0.16001 0.16051 0.16074 Eigenvalues --- 0.20210 0.21574 0.22003 0.22612 0.23896 Eigenvalues --- 0.24475 0.27887 0.32391 0.33596 0.33677 Eigenvalues --- 0.33701 0.33726 0.34222 0.36302 0.37827 Eigenvalues --- 0.38987 0.40910 0.42342 0.43124 0.46847 Eigenvalues --- 0.47270 0.49160 0.53871 0.55195 0.60493 Eigenvalues --- 2.62082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.31585454D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12569 -1.55286 0.36400 0.19001 -0.12684 Iteration 1 RMS(Cart)= 0.00756785 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 -0.00012 0.00026 -0.00013 0.00013 2.63460 R2 2.64525 0.00016 -0.00007 0.00002 -0.00005 2.64520 R3 2.05635 0.00003 0.00008 -0.00003 0.00004 2.05639 R4 2.65394 0.00019 -0.00008 0.00000 -0.00008 2.65386 R5 2.05942 0.00001 -0.00007 0.00004 -0.00004 2.05938 R6 2.65510 0.00008 0.00028 0.00005 0.00032 2.65542 R7 2.84070 -0.00008 -0.00020 -0.00052 -0.00071 2.83999 R8 2.66378 0.00008 -0.00032 0.00005 -0.00028 2.66350 R9 2.81534 -0.00008 0.00032 -0.00022 0.00009 2.81543 R10 2.63339 -0.00007 0.00033 -0.00005 0.00027 2.63366 R11 2.05764 -0.00002 -0.00018 0.00005 -0.00013 2.05751 R12 2.05793 0.00001 -0.00001 -0.00002 -0.00003 2.05789 R13 2.09472 0.00037 0.00060 0.00055 0.00115 2.09586 R14 2.70387 -0.00031 -0.00052 0.00001 -0.00050 2.70337 R15 2.09994 -0.00046 -0.00087 -0.00036 -0.00123 2.09871 R16 2.10386 -0.00011 -0.00023 0.00032 0.00008 2.10395 R17 3.45915 0.00001 -0.00299 -0.00002 -0.00302 3.45613 R18 2.09649 -0.00028 0.00156 -0.00051 0.00105 2.09754 R19 2.77141 0.00045 -0.00138 0.00031 -0.00107 2.77035 R20 3.17200 0.00051 0.00425 0.00146 0.00571 3.17771 A1 2.08872 0.00002 0.00009 0.00009 0.00017 2.08889 A2 2.09740 0.00002 -0.00012 0.00005 -0.00008 2.09733 A3 2.09705 -0.00004 0.00004 -0.00013 -0.00009 2.09696 A4 2.10632 -0.00001 -0.00006 -0.00009 -0.00016 2.10616 A5 2.08755 0.00003 -0.00007 0.00013 0.00007 2.08762 A6 2.08931 -0.00002 0.00012 -0.00004 0.00009 2.08941 A7 2.09219 -0.00004 -0.00017 0.00003 -0.00015 2.09204 A8 2.06652 -0.00002 0.00070 0.00030 0.00103 2.06755 A9 2.12447 0.00006 -0.00054 -0.00034 -0.00089 2.12358 A10 2.07593 0.00002 0.00037 0.00006 0.00042 2.07636 A11 2.15937 -0.00002 -0.00125 -0.00023 -0.00151 2.15786 A12 2.04781 0.00000 0.00088 0.00016 0.00107 2.04888 A13 2.10877 -0.00002 -0.00025 -0.00014 -0.00040 2.10837 A14 2.08859 0.00000 0.00039 0.00005 0.00045 2.08903 A15 2.08580 0.00002 -0.00014 0.00009 -0.00004 2.08576 A16 2.09438 0.00002 0.00005 0.00007 0.00011 2.09448 A17 2.09439 -0.00003 0.00005 -0.00010 -0.00005 2.09434 A18 2.09442 0.00001 -0.00010 0.00004 -0.00006 2.09436 A19 1.96990 0.00002 -0.00012 -0.00031 -0.00042 1.96947 A20 1.93408 0.00005 0.00021 -0.00106 -0.00087 1.93322 A21 1.94837 0.00012 0.00167 0.00063 0.00230 1.95066 A22 1.79168 -0.00008 -0.00085 0.00021 -0.00064 1.79104 A23 1.90464 -0.00009 -0.00112 -0.00039 -0.00151 1.90313 A24 1.90847 -0.00003 0.00000 0.00092 0.00091 1.90937 A25 1.90670 -0.00015 -0.00111 -0.00063 -0.00171 1.90498 A26 2.03878 -0.00001 0.00153 -0.00051 0.00098 2.03976 A27 1.92172 0.00015 -0.00079 0.00071 -0.00007 1.92166 A28 1.88189 0.00005 0.00192 -0.00034 0.00160 1.88349 A29 1.84395 0.00005 -0.00041 0.00018 -0.00023 1.84372 A30 1.86056 -0.00008 -0.00129 0.00066 -0.00062 1.85995 A31 1.82978 -0.00002 0.00205 -0.00024 0.00182 1.83160 A32 1.76598 0.00000 0.00047 -0.00006 0.00039 1.76637 A33 1.90018 -0.00010 -0.00350 -0.00083 -0.00433 1.89585 A34 2.04380 -0.00008 -0.00039 -0.00164 -0.00204 2.04176 D1 0.00715 -0.00001 0.00024 -0.00010 0.00013 0.00728 D2 -3.13426 0.00000 -0.00011 0.00053 0.00042 -3.13384 D3 -3.13817 0.00001 -0.00010 0.00043 0.00033 -3.13784 D4 0.00360 0.00001 -0.00045 0.00107 0.00062 0.00422 D5 -0.00488 -0.00001 -0.00157 0.00077 -0.00079 -0.00567 D6 3.13946 -0.00002 -0.00090 -0.00095 -0.00185 3.13761 D7 3.14044 -0.00002 -0.00123 0.00024 -0.00099 3.13945 D8 0.00159 -0.00004 -0.00057 -0.00148 -0.00205 -0.00045 D9 -0.00066 0.00003 0.00219 -0.00084 0.00135 0.00069 D10 -3.14007 0.00001 0.00145 0.00263 0.00409 -3.13597 D11 3.14075 0.00002 0.00254 -0.00148 0.00106 -3.14137 D12 0.00134 0.00001 0.00180 0.00200 0.00380 0.00515 D13 -0.00796 -0.00003 -0.00324 0.00110 -0.00214 -0.01010 D14 3.12028 -0.00006 -0.00376 0.00005 -0.00371 3.11657 D15 3.13138 -0.00001 -0.00247 -0.00249 -0.00497 3.12641 D16 -0.02357 -0.00005 -0.00300 -0.00355 -0.00654 -0.03011 D17 0.51352 0.00000 -0.00128 -0.00505 -0.00634 0.50718 D18 2.51194 -0.00006 -0.00229 -0.00566 -0.00795 2.50400 D19 -1.63943 0.00001 -0.00101 -0.00479 -0.00579 -1.64522 D20 -2.62584 -0.00001 -0.00204 -0.00151 -0.00355 -2.62939 D21 -0.62742 -0.00008 -0.00304 -0.00212 -0.00515 -0.63258 D22 1.50439 0.00000 -0.00176 -0.00125 -0.00300 1.50139 D23 0.01026 0.00001 0.00193 -0.00044 0.00150 0.01176 D24 -3.13880 0.00001 0.00171 0.00003 0.00175 -3.13705 D25 -3.11882 0.00004 0.00243 0.00055 0.00298 -3.11584 D26 0.01530 0.00005 0.00221 0.00102 0.00324 0.01854 D27 -1.95008 0.00012 0.00680 0.00780 0.01460 -1.93547 D28 0.19086 0.00005 0.00961 0.00646 0.01605 0.20691 D29 2.31550 0.00006 0.00836 0.00755 0.01590 2.33140 D30 1.17836 0.00008 0.00628 0.00677 0.01305 1.19141 D31 -2.96390 0.00002 0.00909 0.00542 0.01451 -2.94939 D32 -0.83926 0.00002 0.00785 0.00651 0.01435 -0.82491 D33 -0.00387 0.00001 0.00047 -0.00050 -0.00003 -0.00390 D34 3.13498 0.00003 -0.00019 0.00122 0.00103 3.13601 D35 -3.13801 0.00001 0.00069 -0.00097 -0.00028 -3.13829 D36 0.00084 0.00002 0.00003 0.00075 0.00078 0.00162 D37 1.13038 -0.00004 0.00021 0.00357 0.00378 1.13416 D38 -3.04515 -0.00005 -0.00032 0.00281 0.00249 -3.04266 D39 -1.02456 -0.00020 -0.00203 0.00285 0.00083 -1.02373 D40 -1.76597 0.00003 -0.00682 -0.00285 -0.00967 -1.77564 D41 0.20924 -0.00009 -0.00977 -0.00386 -0.01364 0.19560 D42 0.38776 -0.00014 -0.00561 -0.00433 -0.00995 0.37781 D43 2.36296 -0.00025 -0.00856 -0.00534 -0.01391 2.34905 D44 2.36089 -0.00009 -0.00581 -0.00397 -0.00977 2.35112 D45 -1.94709 -0.00021 -0.00875 -0.00497 -0.01373 -1.96082 D46 -0.87844 0.00007 0.00583 -0.00062 0.00522 -0.87322 D47 1.04297 0.00002 0.00714 -0.00118 0.00595 1.04892 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.029027 0.001800 NO RMS Displacement 0.007567 0.001200 NO Predicted change in Energy=-8.135274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.397302 -1.515325 0.015330 2 6 0 -3.011134 -1.473995 0.158648 3 6 0 -2.322497 -0.250845 0.114820 4 6 0 -3.033732 0.946193 -0.074383 5 6 0 -4.433545 0.891240 -0.229578 6 6 0 -5.109453 -0.326668 -0.182967 7 1 0 -0.365910 -1.203991 -0.099697 8 1 0 -4.922940 -2.467361 0.054107 9 1 0 -2.457112 -2.400844 0.305708 10 6 0 -0.827478 -0.264737 0.267485 11 6 0 -2.393121 2.290980 -0.103527 12 1 0 -4.995901 1.811154 -0.381125 13 1 0 -6.191885 -0.353436 -0.299249 14 1 0 -2.695220 2.859158 0.805033 15 16 0 -0.568064 2.334972 -0.213630 16 8 0 -0.113887 2.622202 1.150333 17 8 0 -0.223178 0.727567 -0.567178 18 1 0 -0.519579 -0.097579 1.321366 19 1 0 -2.776358 2.877542 -0.964403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394170 0.000000 3 C 2.431794 1.404363 0.000000 4 C 2.815394 2.431486 1.405188 0.000000 5 C 2.419267 2.787169 2.424766 1.409461 0.000000 6 C 1.399781 2.415782 2.803845 2.437331 1.393673 7 H 4.045032 2.671489 2.186947 3.426544 4.577392 8 H 1.088197 2.157014 3.417445 3.903584 3.405905 9 H 2.152393 1.089778 2.162650 3.417545 3.876936 10 C 3.790936 2.498500 1.502858 2.539839 3.819302 11 C 4.303351 3.824358 2.552163 1.489860 2.477597 12 H 3.403081 3.875934 3.412461 2.166185 1.088785 13 H 2.160897 3.403308 3.892832 3.422504 2.155420 14 H 4.759918 4.392474 3.207403 2.132463 2.822214 15 S 5.435096 4.540419 3.142032 2.833304 4.126325 16 O 6.062590 5.114323 3.768905 3.582517 4.853846 17 O 4.774222 3.625796 2.414447 2.861792 4.227050 18 H 4.330412 3.074781 2.174800 3.059172 4.324617 19 H 4.783787 4.500249 3.340287 2.142075 2.689169 6 7 8 9 10 6 C 0.000000 7 H 4.824710 0.000000 8 H 2.161841 4.731415 0.000000 9 H 3.402340 2.443346 2.479523 0.000000 10 C 4.306048 1.109084 4.655094 2.687029 0.000000 11 C 3.773175 4.040349 5.391349 4.710072 3.020029 12 H 2.149987 5.532370 4.301214 4.965694 4.701677 13 H 1.088990 5.891117 2.490735 4.301904 5.394990 14 H 4.117542 4.770052 5.822236 5.289012 3.679149 15 S 5.263979 3.546562 6.488376 5.125053 2.656549 16 O 5.952243 4.033093 7.087479 5.606700 3.102103 17 O 5.013453 1.992442 5.716759 3.941998 1.430562 18 H 4.835539 1.807535 5.158624 3.176575 1.110589 19 H 4.039918 4.818391 5.849202 5.438424 3.897383 11 12 13 14 15 11 C 0.000000 12 H 2.661158 0.000000 13 H 4.632694 2.474375 0.000000 14 H 1.113360 2.792565 4.875127 0.000000 15 S 1.828904 4.461859 6.233958 2.416037 0.000000 16 O 2.622361 5.180466 6.920821 2.615083 1.466005 17 O 2.714384 4.897720 6.071723 3.540852 1.681574 18 H 3.353459 5.155501 5.904821 3.707061 2.876780 19 H 1.109970 2.530567 4.748418 1.771390 2.394704 16 17 18 19 16 O 0.000000 17 O 2.559575 0.000000 18 H 2.755185 2.082142 0.000000 19 H 3.409700 3.361385 4.378257 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 3.148585 0.521573 0.107290 2 6 0 2.000390 1.311505 0.144267 3 6 0 0.725547 0.725943 0.080011 4 6 0 0.601056 -0.670011 -0.021810 5 6 0 1.768841 -1.457757 -0.069934 6 6 0 3.030203 -0.868766 -0.003747 7 1 0 -0.278718 2.629090 -0.310145 8 1 0 4.132289 0.983737 0.161152 9 1 0 2.094078 2.394359 0.223409 10 6 0 -0.478214 1.624949 0.116434 11 6 0 -0.707559 -1.380918 -0.064487 12 1 0 1.686173 -2.540210 -0.153091 13 1 0 3.923760 -1.490344 -0.036828 14 1 0 -0.841805 -1.955791 0.879478 15 16 0 -2.199210 -0.352487 -0.313881 16 8 0 -2.798359 -0.226244 1.018130 17 8 0 -1.511967 1.123147 -0.735656 18 1 0 -0.874151 1.741428 1.147489 19 1 0 -0.704758 -2.136801 -0.877302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3409513 0.6977233 0.5769917 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 341.6400494720 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000667 0.000293 0.000089 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780276082461E-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 0.000228308 -0.000100005 0.000023948 2 6 -0.000256171 -0.000130325 0.000002490 3 6 -0.000041475 0.000148430 -0.000008340 4 6 0.000213552 0.000007297 -0.000056483 5 6 -0.000143731 -0.000126477 -0.000021864 6 6 0.000018889 0.000238066 -0.000020364 7 1 0.000079223 -0.000156664 -0.000048621 8 1 -0.000032968 -0.000003722 0.000026411 9 1 0.000027083 0.000001724 0.000005169 10 6 0.000044695 0.000361890 0.000103960 11 6 -0.000922734 0.000358716 -0.000454083 12 1 0.000021525 0.000008938 0.000009645 13 1 -0.000010924 -0.000018269 -0.000019441 14 1 0.000105362 -0.000240134 0.000125224 15 16 0.000284327 -0.000798702 -0.001226926 16 8 0.000180840 0.000384275 0.000879848 17 8 -0.000002891 0.000153901 0.000389571 18 1 0.000009213 -0.000047780 -0.000206668 19 1 0.000197876 -0.000041160 0.000496525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226926 RMS 0.000309239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949920 RMS 0.000141722 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 11 12 13 14 15 16 17 DE= -1.50D-05 DEPred=-8.14D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 2.5031D+00 1.5554D-01 Trust test= 1.84D+00 RLast= 5.18D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00266 0.00606 0.01109 0.01237 0.01432 Eigenvalues --- 0.01964 0.02003 0.02125 0.02180 0.02206 Eigenvalues --- 0.02288 0.04387 0.06326 0.07150 0.07250 Eigenvalues --- 0.08799 0.10269 0.12067 0.12406 0.12499 Eigenvalues --- 0.15554 0.15999 0.16003 0.16048 0.16329 Eigenvalues --- 0.20542 0.21782 0.22004 0.22623 0.24029 Eigenvalues --- 0.24483 0.27670 0.32188 0.33593 0.33674 Eigenvalues --- 0.33700 0.33723 0.34201 0.36256 0.37919 Eigenvalues --- 0.39018 0.40580 0.42295 0.43359 0.46960 Eigenvalues --- 0.47511 0.49190 0.51518 0.54919 0.75222 Eigenvalues --- 2.64767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.98067071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90637 -1.01278 -0.05858 0.21042 -0.04543 Iteration 1 RMS(Cart)= 0.00736017 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 -0.00014 -0.00010 -0.00009 -0.00019 2.63441 R2 2.64520 0.00013 0.00008 0.00012 0.00020 2.64540 R3 2.05639 0.00002 0.00005 0.00001 0.00006 2.05645 R4 2.65386 0.00015 0.00010 0.00012 0.00022 2.65408 R5 2.05938 0.00001 -0.00003 0.00002 -0.00001 2.05938 R6 2.65542 -0.00003 0.00008 -0.00008 -0.00001 2.65541 R7 2.83999 0.00012 -0.00069 0.00046 -0.00023 2.83976 R8 2.66350 0.00006 -0.00009 0.00004 -0.00005 2.66345 R9 2.81543 -0.00009 -0.00016 0.00006 -0.00010 2.81532 R10 2.63366 -0.00013 0.00004 -0.00013 -0.00009 2.63357 R11 2.05751 0.00000 -0.00011 0.00001 -0.00011 2.05740 R12 2.05789 0.00001 -0.00002 0.00002 -0.00001 2.05789 R13 2.09586 0.00018 0.00136 -0.00003 0.00133 2.09719 R14 2.70337 -0.00020 -0.00049 -0.00022 -0.00071 2.70266 R15 2.09871 -0.00020 -0.00142 0.00021 -0.00121 2.09750 R16 2.10395 -0.00005 0.00006 0.00013 0.00019 2.10414 R17 3.45613 0.00048 -0.00155 0.00013 -0.00142 3.45470 R18 2.09754 -0.00048 0.00013 -0.00051 -0.00038 2.09716 R19 2.77035 0.00095 -0.00046 0.00010 -0.00036 2.76999 R20 3.17771 -0.00034 0.00369 0.00109 0.00479 3.18250 A1 2.08889 0.00000 0.00013 -0.00003 0.00010 2.08899 A2 2.09733 0.00002 0.00008 0.00003 0.00011 2.09744 A3 2.09696 -0.00002 -0.00020 -0.00001 -0.00021 2.09675 A4 2.10616 0.00000 -0.00009 -0.00001 -0.00011 2.10605 A5 2.08762 0.00003 0.00017 0.00004 0.00021 2.08783 A6 2.08941 -0.00002 -0.00008 -0.00003 -0.00010 2.08931 A7 2.09204 -0.00002 -0.00016 0.00002 -0.00014 2.09190 A8 2.06755 0.00001 0.00056 0.00013 0.00070 2.06825 A9 2.12358 0.00002 -0.00040 -0.00014 -0.00056 2.12302 A10 2.07636 0.00000 0.00033 -0.00004 0.00030 2.07666 A11 2.15786 0.00001 -0.00107 0.00006 -0.00104 2.15682 A12 2.04888 -0.00002 0.00072 -0.00004 0.00070 2.04958 A13 2.10837 0.00001 -0.00030 0.00004 -0.00027 2.10810 A14 2.08903 -0.00003 0.00024 -0.00009 0.00016 2.08919 A15 2.08576 0.00002 0.00006 0.00005 0.00011 2.08587 A16 2.09448 0.00001 0.00007 0.00001 0.00008 2.09456 A17 2.09434 -0.00002 -0.00015 -0.00001 -0.00015 2.09419 A18 2.09436 0.00001 0.00008 -0.00001 0.00007 2.09443 A19 1.96947 0.00001 -0.00051 0.00002 -0.00049 1.96899 A20 1.93322 0.00008 -0.00040 0.00008 -0.00032 1.93290 A21 1.95066 0.00001 0.00224 -0.00031 0.00194 1.95260 A22 1.79104 -0.00003 -0.00080 0.00035 -0.00045 1.79060 A23 1.90313 -0.00003 -0.00148 0.00009 -0.00138 1.90175 A24 1.90937 -0.00005 0.00069 -0.00019 0.00049 1.90987 A25 1.90498 -0.00002 -0.00162 0.00009 -0.00152 1.90347 A26 2.03976 -0.00015 0.00039 -0.00017 0.00018 2.03994 A27 1.92166 0.00016 0.00064 0.00037 0.00102 1.92267 A28 1.88349 0.00001 0.00059 -0.00046 0.00015 1.88364 A29 1.84372 0.00001 0.00024 -0.00014 0.00010 1.84382 A30 1.85995 0.00000 -0.00021 0.00029 0.00009 1.86004 A31 1.83160 -0.00021 0.00078 -0.00084 -0.00006 1.83154 A32 1.76637 0.00011 0.00034 0.00080 0.00112 1.76749 A33 1.89585 0.00006 -0.00305 0.00007 -0.00298 1.89287 A34 2.04176 0.00000 -0.00154 0.00040 -0.00114 2.04062 D1 0.00728 0.00000 0.00024 0.00031 0.00055 0.00783 D2 -3.13384 -0.00001 0.00051 -0.00005 0.00046 -3.13338 D3 -3.13784 0.00001 0.00048 0.00025 0.00072 -3.13712 D4 0.00422 0.00000 0.00074 -0.00011 0.00063 0.00485 D5 -0.00567 -0.00001 -0.00103 -0.00099 -0.00202 -0.00769 D6 3.13761 -0.00001 -0.00198 0.00040 -0.00157 3.13604 D7 3.13945 -0.00002 -0.00126 -0.00092 -0.00219 3.13726 D8 -0.00045 -0.00002 -0.00221 0.00047 -0.00174 -0.00220 D9 0.00069 0.00001 0.00142 0.00074 0.00216 0.00285 D10 -3.13597 -0.00002 0.00356 -0.00066 0.00291 -3.13307 D11 -3.14137 0.00002 0.00115 0.00110 0.00225 -3.13912 D12 0.00515 -0.00001 0.00330 -0.00030 0.00300 0.00815 D13 -0.01010 -0.00001 -0.00226 -0.00110 -0.00336 -0.01345 D14 3.11657 -0.00003 -0.00364 -0.00208 -0.00571 3.11085 D15 3.12641 0.00002 -0.00447 0.00034 -0.00413 3.12228 D16 -0.03011 0.00000 -0.00585 -0.00064 -0.00649 -0.03660 D17 0.50718 -0.00001 -0.00315 -0.00050 -0.00365 0.50353 D18 2.50400 0.00001 -0.00471 0.00000 -0.00470 2.49929 D19 -1.64522 0.00001 -0.00254 -0.00040 -0.00294 -1.64816 D20 -2.62939 -0.00003 -0.00097 -0.00191 -0.00289 -2.63228 D21 -0.63258 -0.00002 -0.00253 -0.00142 -0.00394 -0.63652 D22 1.50139 -0.00002 -0.00036 -0.00182 -0.00218 1.49922 D23 0.01176 0.00000 0.00149 0.00043 0.00192 0.01368 D24 -3.13705 -0.00001 0.00162 -0.00022 0.00140 -3.13565 D25 -3.11584 0.00002 0.00279 0.00135 0.00414 -3.11169 D26 0.01854 0.00002 0.00292 0.00071 0.00363 0.02217 D27 -1.93547 0.00012 0.01199 0.00472 0.01671 -1.91876 D28 0.20691 0.00001 0.01174 0.00406 0.01579 0.22271 D29 2.33140 0.00003 0.01227 0.00463 0.01689 2.34828 D30 1.19141 0.00010 0.01063 0.00375 0.01439 1.20580 D31 -2.94939 -0.00001 0.01039 0.00309 0.01347 -2.93592 D32 -0.82491 0.00001 0.01091 0.00366 0.01456 -0.81034 D33 -0.00390 0.00001 0.00016 0.00062 0.00077 -0.00312 D34 3.13601 0.00001 0.00111 -0.00077 0.00033 3.13634 D35 -3.13829 0.00002 0.00002 0.00126 0.00129 -3.13700 D36 0.00162 0.00001 0.00097 -0.00013 0.00084 0.00246 D37 1.13416 -0.00006 0.00227 -0.00090 0.00137 1.13553 D38 -3.04266 -0.00003 0.00103 -0.00063 0.00039 -3.04227 D39 -1.02373 -0.00009 -0.00077 -0.00043 -0.00120 -1.02493 D40 -1.77564 -0.00009 -0.00639 -0.00508 -0.01146 -1.78710 D41 0.19560 -0.00006 -0.00931 -0.00498 -0.01430 0.18130 D42 0.37781 -0.00021 -0.00777 -0.00546 -0.01323 0.36458 D43 2.34905 -0.00018 -0.01070 -0.00536 -0.01607 2.33299 D44 2.35112 -0.00020 -0.00732 -0.00568 -0.01300 2.33812 D45 -1.96082 -0.00016 -0.01025 -0.00559 -0.01584 -1.97666 D46 -0.87322 0.00009 0.00342 0.00366 0.00709 -0.86612 D47 1.04892 -0.00008 0.00341 0.00310 0.00651 1.05543 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.029716 0.001800 NO RMS Displacement 0.007360 0.001200 NO Predicted change in Energy=-6.354684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.397680 -1.515589 0.014751 2 6 0 -3.011975 -1.474025 0.161476 3 6 0 -2.323228 -0.250838 0.116691 4 6 0 -3.034483 0.945889 -0.074341 5 6 0 -4.433701 0.890642 -0.234484 6 6 0 -5.109355 -0.327382 -0.188632 7 1 0 -0.366713 -1.205172 -0.094152 8 1 0 -4.923667 -2.467410 0.054937 9 1 0 -2.458202 -2.400453 0.312058 10 6 0 -0.828308 -0.263631 0.269240 11 6 0 -2.393572 2.290590 -0.097394 12 1 0 -4.995736 1.810228 -0.388789 13 1 0 -6.191319 -0.354769 -0.309033 14 1 0 -2.687705 2.849362 0.819699 15 16 0 -0.570279 2.335166 -0.222890 16 8 0 -0.104953 2.626354 1.136261 17 8 0 -0.224849 0.724019 -0.570891 18 1 0 -0.518473 -0.092649 1.321264 19 1 0 -2.784098 2.885895 -0.948678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394071 0.000000 3 C 2.431736 1.404481 0.000000 4 C 2.815159 2.431481 1.405180 0.000000 5 C 2.419373 2.787426 2.424954 1.409437 0.000000 6 C 1.399887 2.415858 2.803853 2.437084 1.393626 7 H 4.044368 2.671150 2.187043 3.427018 4.577393 8 H 1.088229 2.157019 3.417498 3.903376 3.405929 9 H 2.152429 1.089774 2.162690 3.417515 3.877192 10 C 3.791119 2.499014 1.502738 2.539329 3.819024 11 C 4.303025 3.823842 2.551399 1.489805 2.478059 12 H 3.403172 3.876135 3.412595 2.166212 1.088729 13 H 2.160898 3.403284 3.892836 3.422340 2.155418 14 H 4.756548 4.385212 3.199735 2.131378 2.827789 15 S 5.434500 4.540876 3.142541 2.832748 4.124660 16 O 6.069677 5.119971 3.773394 3.587710 4.861039 17 O 4.771933 3.624339 2.413775 2.861788 4.225562 18 H 4.333587 3.077476 2.175582 3.058852 4.326225 19 H 4.785907 4.504806 3.344624 2.142611 2.685572 6 7 8 9 10 6 C 0.000000 7 H 4.824117 0.000000 8 H 2.161834 4.730889 0.000000 9 H 3.402489 2.442955 2.479741 0.000000 10 C 4.305935 1.109785 4.655592 2.687824 0.000000 11 C 3.773272 4.040856 5.391025 4.709322 3.018031 12 H 2.149965 5.532387 4.301195 4.965894 4.701208 13 H 1.088987 5.890280 2.490515 4.301946 5.394868 14 H 4.119809 4.760396 5.818286 5.279292 3.667572 15 S 5.262467 3.548521 6.487983 5.126062 2.657539 16 O 5.960197 4.032744 7.094766 5.611228 3.102738 17 O 5.010985 1.992281 5.714523 3.940785 1.430187 18 H 4.838500 1.806693 5.162249 3.179151 1.109949 19 H 4.038519 4.828125 5.851741 5.444367 3.902301 11 12 13 14 15 11 C 0.000000 12 H 2.662127 0.000000 13 H 4.633099 2.474468 0.000000 14 H 1.113463 2.804862 4.880144 0.000000 15 S 1.828150 4.459569 6.232116 2.415551 0.000000 16 O 2.621530 5.187639 6.929634 2.611618 1.465814 17 O 2.716929 4.896364 6.068865 3.537864 1.684108 18 H 3.347896 5.156656 5.908278 3.689520 2.877739 19 H 1.109768 2.522276 4.745546 1.771379 2.393965 16 17 18 19 16 O 0.000000 17 O 2.558832 0.000000 18 H 2.756484 2.081685 0.000000 19 H 3.404725 3.371378 4.376918 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 3.149149 0.521217 0.105531 2 6 0 2.001248 1.311232 0.145942 3 6 0 0.726142 0.725825 0.082957 4 6 0 0.601520 -0.670142 -0.018428 5 6 0 1.769000 -1.457973 -0.071560 6 6 0 3.030459 -0.868970 -0.008375 7 1 0 -0.277521 2.629763 -0.305419 8 1 0 4.133102 0.982965 0.159092 9 1 0 2.095048 2.393942 0.226874 10 6 0 -0.477947 1.624200 0.119193 11 6 0 -0.707764 -1.380161 -0.052601 12 1 0 1.686067 -2.540269 -0.155758 13 1 0 3.924020 -1.490303 -0.045603 14 1 0 -0.842401 -1.940711 0.900004 15 16 0 -2.197671 -0.354343 -0.317190 16 8 0 -2.806497 -0.222909 1.009711 17 8 0 -1.509029 1.124211 -0.736561 18 1 0 -0.876508 1.740267 1.148593 19 1 0 -0.705706 -2.147959 -0.853892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3431398 0.6974055 0.5766616 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 341.6237749556 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000399 0.000239 0.000102 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780395136221E-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 0.000136448 -0.000068803 0.000015387 2 6 -0.000138245 -0.000049807 -0.000026566 3 6 -0.000175529 0.000086816 0.000080084 4 6 0.000276757 -0.000031391 -0.000092091 5 6 -0.000122888 -0.000138584 -0.000000731 6 6 0.000022473 0.000175414 0.000005075 7 1 -0.000051392 0.000041923 0.000025415 8 1 -0.000017017 -0.000000145 -0.000000656 9 1 0.000025553 -0.000001216 -0.000016459 10 6 0.000244013 -0.000066752 -0.000161103 11 6 -0.001114341 0.000287670 -0.000377521 12 1 0.000013481 0.000026841 0.000001776 13 1 -0.000013643 -0.000012657 -0.000011265 14 1 0.000079846 -0.000156635 0.000136189 15 16 0.000759086 -0.001756631 -0.001497622 16 8 0.000213506 0.000531148 0.001033447 17 8 -0.000261076 0.001082320 0.000391423 18 1 -0.000026802 0.000044466 0.000057608 19 1 0.000149771 0.000006022 0.000437611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756631 RMS 0.000434675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131538 RMS 0.000193711 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 11 12 13 14 15 16 17 18 DE= -1.19D-05 DEPred=-6.35D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.5031D+00 1.6462D-01 Trust test= 1.87D+00 RLast= 5.49D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00163 0.00494 0.01083 0.01253 0.01441 Eigenvalues --- 0.01966 0.02006 0.02127 0.02175 0.02207 Eigenvalues --- 0.02289 0.04133 0.06354 0.06995 0.07170 Eigenvalues --- 0.08810 0.10543 0.12075 0.12347 0.12630 Eigenvalues --- 0.15641 0.16000 0.16000 0.16035 0.16336 Eigenvalues --- 0.20059 0.21856 0.22005 0.22612 0.24274 Eigenvalues --- 0.24517 0.27585 0.31673 0.33581 0.33664 Eigenvalues --- 0.33692 0.33724 0.34128 0.35771 0.37498 Eigenvalues --- 0.38004 0.39772 0.42341 0.43441 0.46324 Eigenvalues --- 0.47756 0.48493 0.49288 0.55103 0.94162 Eigenvalues --- 2.61400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.62249693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92910 -0.41766 -0.98589 0.47697 -0.00251 Iteration 1 RMS(Cart)= 0.01133606 RMS(Int)= 0.00008129 Iteration 2 RMS(Cart)= 0.00009529 RMS(Int)= 0.00001659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 -0.00008 -0.00032 -0.00010 -0.00042 2.63399 R2 2.64540 0.00008 0.00035 0.00011 0.00047 2.64588 R3 2.05645 0.00001 0.00009 0.00000 0.00009 2.05654 R4 2.65408 0.00006 0.00038 0.00001 0.00039 2.65447 R5 2.05938 0.00001 0.00003 -0.00002 0.00001 2.05939 R6 2.65541 -0.00009 -0.00001 -0.00023 -0.00026 2.65515 R7 2.83976 0.00014 -0.00034 0.00012 -0.00021 2.83955 R8 2.66345 0.00006 0.00006 0.00013 0.00019 2.66364 R9 2.81532 -0.00009 -0.00028 -0.00003 -0.00033 2.81499 R10 2.63357 -0.00010 -0.00019 -0.00013 -0.00032 2.63325 R11 2.05740 0.00002 -0.00009 0.00001 -0.00008 2.05732 R12 2.05789 0.00002 0.00002 0.00001 0.00003 2.05791 R13 2.09719 -0.00007 0.00188 -0.00034 0.00154 2.09873 R14 2.70266 -0.00005 -0.00075 -0.00022 -0.00095 2.70171 R15 2.09750 0.00005 -0.00172 0.00026 -0.00146 2.09604 R16 2.10414 0.00001 0.00034 0.00009 0.00043 2.10457 R17 3.45470 0.00074 -0.00081 0.00022 -0.00061 3.45410 R18 2.09716 -0.00039 -0.00137 -0.00016 -0.00153 2.09562 R19 2.76999 0.00113 0.00000 0.00025 0.00025 2.77024 R20 3.18250 -0.00113 0.00473 0.00041 0.00515 3.18765 A1 2.08899 -0.00001 0.00009 0.00001 0.00011 2.08910 A2 2.09744 0.00002 0.00022 0.00007 0.00029 2.09773 A3 2.09675 -0.00001 -0.00032 -0.00008 -0.00040 2.09635 A4 2.10605 0.00000 -0.00010 -0.00006 -0.00017 2.10588 A5 2.08783 0.00002 0.00033 0.00012 0.00046 2.08828 A6 2.08931 -0.00002 -0.00023 -0.00005 -0.00028 2.08902 A7 2.09190 0.00001 -0.00015 0.00009 -0.00006 2.09184 A8 2.06825 0.00002 0.00064 0.00036 0.00103 2.06928 A9 2.12302 -0.00002 -0.00050 -0.00046 -0.00099 2.12203 A10 2.07666 -0.00001 0.00028 0.00000 0.00029 2.07694 A11 2.15682 0.00000 -0.00092 -0.00024 -0.00123 2.15560 A12 2.04958 0.00000 0.00061 0.00025 0.00090 2.05048 A13 2.10810 0.00001 -0.00025 -0.00005 -0.00031 2.10779 A14 2.08919 -0.00003 0.00007 -0.00007 0.00001 2.08920 A15 2.08587 0.00002 0.00018 0.00012 0.00030 2.08617 A16 2.09456 0.00000 0.00010 0.00000 0.00010 2.09466 A17 2.09419 -0.00001 -0.00023 -0.00008 -0.00032 2.09387 A18 2.09443 0.00001 0.00014 0.00008 0.00022 2.09465 A19 1.96899 -0.00003 -0.00053 -0.00015 -0.00068 1.96831 A20 1.93290 0.00008 -0.00025 -0.00069 -0.00096 1.93194 A21 1.95260 -0.00006 0.00223 0.00013 0.00236 1.95496 A22 1.79060 0.00002 -0.00056 0.00021 -0.00034 1.79025 A23 1.90175 0.00004 -0.00185 0.00033 -0.00152 1.90023 A24 1.90987 -0.00004 0.00073 0.00019 0.00091 1.91078 A25 1.90347 0.00006 -0.00180 -0.00027 -0.00204 1.90142 A26 2.03994 -0.00023 -0.00028 -0.00032 -0.00069 2.03926 A27 1.92267 0.00014 0.00192 0.00053 0.00247 1.92515 A28 1.88364 0.00003 -0.00079 0.00011 -0.00066 1.88297 A29 1.84382 -0.00003 0.00033 -0.00004 0.00028 1.84411 A30 1.86004 0.00004 0.00069 0.00002 0.00074 1.86077 A31 1.83154 -0.00026 -0.00102 -0.00054 -0.00156 1.82998 A32 1.76749 0.00015 0.00118 0.00061 0.00172 1.76920 A33 1.89287 0.00016 -0.00247 -0.00036 -0.00282 1.89005 A34 2.04062 0.00011 -0.00156 0.00005 -0.00152 2.03909 D1 0.00783 0.00000 0.00056 0.00028 0.00084 0.00868 D2 -3.13338 -0.00001 0.00085 0.00036 0.00121 -3.13217 D3 -3.13712 0.00000 0.00106 -0.00016 0.00089 -3.13623 D4 0.00485 0.00000 0.00134 -0.00008 0.00126 0.00611 D5 -0.00769 0.00001 -0.00167 -0.00031 -0.00198 -0.00967 D6 3.13604 0.00000 -0.00222 -0.00047 -0.00268 3.13335 D7 3.13726 0.00001 -0.00216 0.00013 -0.00203 3.13523 D8 -0.00220 -0.00001 -0.00271 -0.00002 -0.00273 -0.00493 D9 0.00285 -0.00002 0.00160 0.00017 0.00177 0.00462 D10 -3.13307 -0.00002 0.00393 0.00097 0.00491 -3.12816 D11 -3.13912 -0.00002 0.00131 0.00009 0.00140 -3.13772 D12 0.00815 -0.00002 0.00365 0.00089 0.00454 0.01269 D13 -0.01345 0.00003 -0.00262 -0.00058 -0.00320 -0.01665 D14 3.11085 0.00004 -0.00539 -0.00042 -0.00581 3.10505 D15 3.12228 0.00004 -0.00503 -0.00140 -0.00643 3.11585 D16 -0.03660 0.00004 -0.00780 -0.00124 -0.00904 -0.04564 D17 0.50353 -0.00002 -0.00441 -0.00385 -0.00827 0.49526 D18 2.49929 0.00004 -0.00559 -0.00411 -0.00971 2.48959 D19 -1.64816 0.00001 -0.00328 -0.00428 -0.00756 -1.65572 D20 -2.63228 -0.00002 -0.00204 -0.00304 -0.00508 -2.63735 D21 -0.63652 0.00003 -0.00321 -0.00330 -0.00651 -0.64303 D22 1.49922 0.00000 -0.00090 -0.00346 -0.00436 1.49485 D23 0.01368 -0.00002 0.00153 0.00055 0.00208 0.01576 D24 -3.13565 -0.00001 0.00120 0.00074 0.00194 -3.13370 D25 -3.11169 -0.00002 0.00414 0.00041 0.00455 -3.10714 D26 0.02217 -0.00001 0.00381 0.00060 0.00442 0.02659 D27 -1.91876 0.00009 0.01916 0.00727 0.02644 -1.89232 D28 0.22271 0.00001 0.01642 0.00696 0.02337 0.24607 D29 2.34828 0.00001 0.01872 0.00718 0.02589 2.37417 D30 1.20580 0.00009 0.01643 0.00742 0.02386 1.22966 D31 -2.93592 0.00001 0.01368 0.00711 0.02079 -2.91513 D32 -0.81034 0.00001 0.01599 0.00733 0.02331 -0.78703 D33 -0.00312 0.00000 0.00062 -0.00010 0.00051 -0.00261 D34 3.13634 0.00001 0.00116 0.00005 0.00121 3.13755 D35 -3.13700 -0.00001 0.00095 -0.00030 0.00065 -3.13635 D36 0.00246 0.00000 0.00149 -0.00014 0.00135 0.00381 D37 1.13553 -0.00001 0.00158 0.00128 0.00286 1.13839 D38 -3.04227 0.00000 0.00052 0.00089 0.00140 -3.04086 D39 -1.02493 0.00004 -0.00157 0.00145 -0.00012 -1.02505 D40 -1.78710 -0.00019 -0.01134 -0.00698 -0.01832 -1.80542 D41 0.18130 -0.00005 -0.01392 -0.00732 -0.02125 0.16006 D42 0.36458 -0.00026 -0.01458 -0.00748 -0.02207 0.34251 D43 2.33299 -0.00011 -0.01715 -0.00783 -0.02500 2.30799 D44 2.33812 -0.00026 -0.01424 -0.00747 -0.02170 2.31642 D45 -1.97666 -0.00011 -0.01682 -0.00781 -0.02463 -2.00129 D46 -0.86612 0.00008 0.00640 0.00366 0.01008 -0.85605 D47 1.05543 -0.00009 0.00495 0.00320 0.00815 1.06358 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.045795 0.001800 NO RMS Displacement 0.011337 0.001200 NO Predicted change in Energy=-8.801411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398144 -1.516166 0.013073 2 6 0 -3.013268 -1.474206 0.165290 3 6 0 -2.324549 -0.250754 0.120886 4 6 0 -3.035561 0.945467 -0.073189 5 6 0 -4.433999 0.889738 -0.240688 6 6 0 -5.109230 -0.328392 -0.196534 7 1 0 -0.368306 -1.207131 -0.083706 8 1 0 -4.924604 -2.467758 0.053756 9 1 0 -2.459569 -2.400076 0.319576 10 6 0 -0.829675 -0.261930 0.272900 11 6 0 -2.394363 2.289946 -0.088704 12 1 0 -4.995358 1.808967 -0.399218 13 1 0 -6.190405 -0.356833 -0.323706 14 1 0 -2.674422 2.834819 0.841345 15 16 0 -0.573209 2.334077 -0.238401 16 8 0 -0.092255 2.633922 1.113551 17 8 0 -0.228155 0.717961 -0.576795 18 1 0 -0.517176 -0.083625 1.322103 19 1 0 -2.796048 2.898199 -0.924444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393848 0.000000 3 C 2.431601 1.404686 0.000000 4 C 2.814908 2.431499 1.405043 0.000000 5 C 2.419515 2.787746 2.425126 1.409536 0.000000 6 C 1.400138 2.415960 2.803788 2.436808 1.393458 7 H 4.042828 2.670047 2.187099 3.427541 4.577265 8 H 1.088275 2.157032 3.417586 3.903165 3.405902 9 H 2.152513 1.089781 2.162706 3.417410 3.877518 10 C 3.791383 2.499855 1.502625 2.538409 3.818543 11 C 4.302555 3.823140 2.550286 1.489631 2.478669 12 H 3.403403 3.876412 3.412649 2.166271 1.088686 13 H 2.160943 3.403210 3.892783 3.422249 2.155410 14 H 4.752717 4.374879 3.187826 2.129894 2.837296 15 S 5.433023 4.540912 3.142870 2.831733 4.122114 16 O 6.080704 5.129156 3.780196 3.594758 4.871026 17 O 4.767397 3.621207 2.412475 2.861277 4.222748 18 H 4.339084 3.082598 2.176569 3.057472 4.327963 19 H 4.788764 4.511389 3.351258 2.143633 2.680359 6 7 8 9 10 6 C 0.000000 7 H 4.822994 0.000000 8 H 2.161856 4.729474 0.000000 9 H 3.402786 2.441134 2.480249 0.000000 10 C 4.305738 1.110600 4.656409 2.688941 0.000000 11 C 3.773304 4.041593 5.390562 4.708211 3.015142 12 H 2.149965 5.532268 4.301228 4.966179 4.700348 13 H 1.089000 5.888755 2.490128 4.302069 5.394662 14 H 4.124486 4.744602 5.813857 5.265220 3.649121 15 S 5.259846 3.550503 6.486726 5.126588 2.658281 16 O 5.971739 4.032780 7.106469 5.619227 3.104262 17 O 5.006430 1.992174 5.709906 3.937619 1.429683 18 H 4.842843 1.805748 5.168967 3.184949 1.109178 19 H 4.036279 4.842984 5.855008 5.452754 3.909817 11 12 13 14 15 11 C 0.000000 12 H 2.663256 0.000000 13 H 4.633638 2.474779 0.000000 14 H 1.113693 2.824555 4.889389 0.000000 15 S 1.827829 4.456119 6.229058 2.414890 0.000000 16 O 2.619817 5.197061 6.942461 2.604236 1.465946 17 O 2.720630 4.893674 6.063634 3.532200 1.686833 18 H 3.338869 5.157418 5.913448 3.660896 2.878124 19 H 1.108956 2.509831 4.741074 1.771107 2.393721 16 17 18 19 16 O 0.000000 17 O 2.558641 0.000000 18 H 2.758463 2.081319 0.000000 19 H 3.396139 3.386498 4.373958 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 3.149910 0.520607 0.101662 2 6 0 2.002565 1.310709 0.148036 3 6 0 0.726984 0.725436 0.088978 4 6 0 0.601907 -0.670359 -0.012314 5 6 0 1.768980 -1.458401 -0.073303 6 6 0 3.030560 -0.869518 -0.015366 7 1 0 -0.275534 2.630852 -0.295401 8 1 0 4.134349 0.981676 0.153012 9 1 0 2.096474 2.393320 0.230234 10 6 0 -0.477604 1.622961 0.125021 11 6 0 -0.708125 -1.379086 -0.035143 12 1 0 1.685351 -2.540455 -0.159348 13 1 0 3.924109 -1.490422 -0.059743 14 1 0 -0.844943 -1.917196 0.930274 15 16 0 -2.195090 -0.355885 -0.323162 16 8 0 -2.818858 -0.219750 0.996451 17 8 0 -1.503851 1.125995 -0.737439 18 1 0 -0.880611 1.736799 1.152105 19 1 0 -0.707132 -2.164462 -0.818065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3465151 0.6970139 0.5762420 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 341.6068003095 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 0.000380 0.000183 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780550077873E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000037747 0.000001610 0.000024617 2 6 0.000044261 0.000055621 -0.000038427 3 6 -0.000274337 -0.000051715 0.000059898 4 6 0.000184518 -0.000034327 -0.000196315 5 6 -0.000044208 -0.000102832 0.000026101 6 6 0.000033954 0.000023832 -0.000031987 7 1 -0.000186933 0.000276734 0.000118555 8 1 0.000010476 0.000005567 -0.000030098 9 1 0.000007843 -0.000005007 -0.000020594 10 6 0.000395104 -0.000673198 -0.000390358 11 6 -0.001063766 0.000078037 -0.000001016 12 1 -0.000000136 0.000034756 0.000008078 13 1 -0.000012981 0.000002745 0.000036039 14 1 0.000019845 -0.000044372 0.000124221 15 16 0.001242359 -0.002691696 -0.001584367 16 8 0.000223882 0.000618159 0.000931213 17 8 -0.000511365 0.002206065 0.000400137 18 1 -0.000049809 0.000157194 0.000359694 19 1 0.000019039 0.000142828 0.000204609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691696 RMS 0.000597255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003309 RMS 0.000266468 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 11 12 13 14 15 16 17 18 19 DE= -1.55D-05 DEPred=-8.80D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 2.5031D+00 2.5627D-01 Trust test= 1.76D+00 RLast= 8.54D-02 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00096 0.00473 0.01091 0.01229 0.01455 Eigenvalues --- 0.01970 0.02006 0.02128 0.02169 0.02205 Eigenvalues --- 0.02290 0.03882 0.06254 0.06848 0.07208 Eigenvalues --- 0.08788 0.10731 0.12057 0.12228 0.12723 Eigenvalues --- 0.14882 0.15889 0.16001 0.16010 0.16075 Eigenvalues --- 0.19467 0.21771 0.22005 0.22598 0.24204 Eigenvalues --- 0.24496 0.27629 0.30852 0.33543 0.33637 Eigenvalues --- 0.33686 0.33727 0.33971 0.34740 0.36832 Eigenvalues --- 0.37984 0.39613 0.42312 0.43357 0.45789 Eigenvalues --- 0.47772 0.48034 0.49179 0.55199 1.13011 Eigenvalues --- 2.55635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.94273170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12388 1.05775 -0.83701 -0.92824 0.58363 Iteration 1 RMS(Cart)= 0.01480171 RMS(Int)= 0.00014577 Iteration 2 RMS(Cart)= 0.00016598 RMS(Int)= 0.00004293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00002 -0.00050 -0.00013 -0.00062 2.63337 R2 2.64588 -0.00001 0.00052 0.00018 0.00072 2.64659 R3 2.05654 -0.00001 0.00011 0.00000 0.00011 2.05665 R4 2.65447 -0.00006 0.00056 0.00003 0.00058 2.65505 R5 2.05939 0.00001 0.00005 -0.00002 0.00003 2.05941 R6 2.65515 -0.00009 -0.00014 -0.00024 -0.00042 2.65473 R7 2.83955 0.00017 -0.00025 0.00012 -0.00010 2.83945 R8 2.66364 0.00003 0.00018 0.00017 0.00033 2.66397 R9 2.81499 -0.00004 -0.00042 -0.00009 -0.00055 2.81444 R10 2.63325 -0.00004 -0.00035 -0.00017 -0.00051 2.63274 R11 2.05732 0.00003 -0.00009 0.00001 -0.00009 2.05723 R12 2.05791 0.00001 0.00003 0.00001 0.00004 2.05796 R13 2.09873 -0.00035 0.00224 -0.00039 0.00185 2.10058 R14 2.70171 0.00023 -0.00093 -0.00020 -0.00108 2.70063 R15 2.09604 0.00035 -0.00200 0.00023 -0.00177 2.09427 R16 2.10457 0.00008 0.00046 0.00018 0.00064 2.10521 R17 3.45410 0.00096 -0.00026 0.00031 0.00003 3.45412 R18 2.09562 -0.00008 -0.00220 -0.00022 -0.00241 2.09321 R19 2.77024 0.00106 0.00032 0.00034 0.00066 2.77090 R20 3.18765 -0.00200 0.00499 0.00053 0.00554 3.19320 A1 2.08910 -0.00001 0.00008 0.00004 0.00013 2.08924 A2 2.09773 0.00000 0.00034 0.00009 0.00043 2.09816 A3 2.09635 0.00001 -0.00042 -0.00013 -0.00056 2.09579 A4 2.10588 0.00000 -0.00010 -0.00012 -0.00025 2.10563 A5 2.08828 0.00000 0.00046 0.00019 0.00065 2.08894 A6 2.08902 0.00000 -0.00035 -0.00006 -0.00041 2.08861 A7 2.09184 0.00003 -0.00015 0.00012 -0.00003 2.09181 A8 2.06928 0.00005 0.00064 0.00065 0.00137 2.07065 A9 2.12203 -0.00007 -0.00050 -0.00078 -0.00138 2.12066 A10 2.07694 -0.00001 0.00027 0.00002 0.00032 2.07727 A11 2.15560 -0.00004 -0.00089 -0.00051 -0.00157 2.15403 A12 2.05048 0.00005 0.00058 0.00049 0.00118 2.05166 A13 2.10779 0.00001 -0.00025 -0.00011 -0.00038 2.10741 A14 2.08920 -0.00002 -0.00003 -0.00008 -0.00009 2.08910 A15 2.08617 0.00001 0.00028 0.00018 0.00047 2.08665 A16 2.09466 -0.00001 0.00010 0.00003 0.00014 2.09480 A17 2.09387 0.00000 -0.00032 -0.00014 -0.00046 2.09341 A18 2.09465 0.00001 0.00022 0.00011 0.00033 2.09498 A19 1.96831 -0.00005 -0.00064 -0.00017 -0.00080 1.96751 A20 1.93194 0.00004 -0.00019 -0.00110 -0.00134 1.93060 A21 1.95496 -0.00012 0.00247 0.00035 0.00281 1.95778 A22 1.79025 0.00008 -0.00057 0.00031 -0.00024 1.79001 A23 1.90023 0.00009 -0.00209 0.00032 -0.00177 1.89845 A24 1.91078 -0.00003 0.00076 0.00031 0.00108 1.91186 A25 1.90142 0.00014 -0.00205 -0.00048 -0.00246 1.89896 A26 2.03926 -0.00025 -0.00071 -0.00048 -0.00141 2.03784 A27 1.92515 0.00007 0.00274 0.00085 0.00365 1.92880 A28 1.88297 0.00006 -0.00151 0.00022 -0.00125 1.88173 A29 1.84411 -0.00007 0.00052 -0.00013 0.00037 1.84448 A30 1.86077 0.00006 0.00112 0.00004 0.00124 1.86201 A31 1.82998 -0.00023 -0.00198 -0.00083 -0.00280 1.82719 A32 1.76920 0.00015 0.00160 0.00086 0.00226 1.77146 A33 1.89005 0.00022 -0.00226 -0.00046 -0.00268 1.88737 A34 2.03909 0.00028 -0.00156 0.00019 -0.00141 2.03768 D1 0.00868 0.00000 0.00078 0.00027 0.00106 0.00974 D2 -3.13217 -0.00002 0.00109 0.00032 0.00141 -3.13075 D3 -3.13623 0.00000 0.00135 -0.00007 0.00128 -3.13495 D4 0.00611 -0.00001 0.00165 -0.00002 0.00163 0.00775 D5 -0.00967 0.00003 -0.00216 -0.00028 -0.00245 -0.01212 D6 3.13335 0.00002 -0.00260 -0.00043 -0.00304 3.13032 D7 3.13523 0.00003 -0.00272 0.00006 -0.00267 3.13256 D8 -0.00493 0.00002 -0.00316 -0.00009 -0.00326 -0.00819 D9 0.00462 -0.00005 0.00189 0.00015 0.00205 0.00667 D10 -3.12816 -0.00005 0.00440 0.00124 0.00565 -3.12250 D11 -3.13772 -0.00003 0.00159 0.00011 0.00169 -3.13603 D12 0.01269 -0.00004 0.00409 0.00119 0.00530 0.01799 D13 -0.01665 0.00007 -0.00316 -0.00056 -0.00372 -0.02037 D14 3.10505 0.00009 -0.00653 -0.00094 -0.00746 3.09758 D15 3.11585 0.00008 -0.00574 -0.00167 -0.00742 3.10843 D16 -0.04564 0.00010 -0.00911 -0.00205 -0.01116 -0.05680 D17 0.49526 0.00000 -0.00474 -0.00589 -0.01063 0.48464 D18 2.48959 0.00010 -0.00596 -0.00630 -0.01225 2.47733 D19 -1.65572 0.00001 -0.00338 -0.00645 -0.00983 -1.66555 D20 -2.63735 -0.00001 -0.00219 -0.00479 -0.00697 -2.64432 D21 -0.64303 0.00009 -0.00340 -0.00520 -0.00859 -0.65162 D22 1.49485 0.00001 -0.00083 -0.00535 -0.00617 1.48868 D23 0.01576 -0.00004 0.00180 0.00055 0.00235 0.01811 D24 -3.13370 -0.00002 0.00128 0.00070 0.00198 -3.13172 D25 -3.10714 -0.00006 0.00498 0.00092 0.00591 -3.10123 D26 0.02659 -0.00004 0.00447 0.00107 0.00554 0.03213 D27 -1.89232 0.00003 0.02333 0.01177 0.03511 -1.85722 D28 0.24607 0.00004 0.01910 0.01133 0.03041 0.27648 D29 2.37417 -0.00001 0.02234 0.01173 0.03404 2.40821 D30 1.22966 0.00005 0.02000 0.01139 0.03140 1.26106 D31 -2.91513 0.00006 0.01577 0.01095 0.02670 -2.88843 D32 -0.78703 0.00001 0.01901 0.01135 0.03034 -0.75669 D33 -0.00261 -0.00001 0.00086 -0.00013 0.00073 -0.00188 D34 3.13755 0.00000 0.00130 0.00002 0.00132 3.13887 D35 -3.13635 -0.00003 0.00138 -0.00028 0.00110 -3.13525 D36 0.00381 -0.00002 0.00182 -0.00013 0.00170 0.00551 D37 1.13839 0.00006 0.00125 0.00195 0.00318 1.14157 D38 -3.04086 0.00006 0.00008 0.00140 0.00146 -3.03940 D39 -1.02505 0.00020 -0.00227 0.00204 -0.00023 -1.02528 D40 -1.80542 -0.00032 -0.01388 -0.01150 -0.02537 -1.83079 D41 0.16006 -0.00010 -0.01639 -0.01196 -0.02836 0.13170 D42 0.34251 -0.00027 -0.01834 -0.01230 -0.03065 0.31186 D43 2.30799 -0.00005 -0.02085 -0.01275 -0.03365 2.27434 D44 2.31642 -0.00029 -0.01791 -0.01232 -0.03021 2.28621 D45 -2.00129 -0.00007 -0.02042 -0.01278 -0.03320 -2.03449 D46 -0.85605 0.00009 0.00790 0.00607 0.01402 -0.84203 D47 1.06358 -0.00002 0.00564 0.00536 0.01099 1.07457 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.061074 0.001800 NO RMS Displacement 0.014806 0.001200 NO Predicted change in Energy=-1.210507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398796 -1.516963 0.010600 2 6 0 -3.015039 -1.474593 0.169707 3 6 0 -2.326300 -0.250778 0.125925 4 6 0 -3.036860 0.944818 -0.072024 5 6 0 -4.434336 0.888553 -0.248605 6 6 0 -5.109055 -0.329627 -0.206679 7 1 0 -0.370145 -1.209590 -0.069506 8 1 0 -4.925992 -2.468188 0.051914 9 1 0 -2.461439 -2.399753 0.328632 10 6 0 -0.831464 -0.259810 0.277931 11 6 0 -2.395343 2.288898 -0.077696 12 1 0 -4.994725 1.807460 -0.412048 13 1 0 -6.189225 -0.359371 -0.342033 14 1 0 -2.656094 2.815209 0.868914 15 16 0 -0.577032 2.332201 -0.259026 16 8 0 -0.076843 2.645405 1.083264 17 8 0 -0.232203 0.710166 -0.583691 18 1 0 -0.516256 -0.071818 1.323638 19 1 0 -2.811150 2.914007 -0.892125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393518 0.000000 3 C 2.431412 1.404991 0.000000 4 C 2.814616 2.431555 1.404823 0.000000 5 C 2.419703 2.788163 2.425317 1.409711 0.000000 6 C 1.400516 2.416095 2.803670 2.436459 1.393185 7 H 4.041153 2.668878 2.187249 3.428243 4.577328 8 H 1.088334 2.157046 3.417716 3.902920 3.405840 9 H 2.152629 1.089794 2.162741 3.417278 3.877949 10 C 3.791801 2.501081 1.502572 2.537197 3.817940 11 C 4.301883 3.822185 2.548761 1.489338 2.479450 12 H 3.403756 3.876786 3.412660 2.166334 1.088641 13 H 2.161020 3.403095 3.892680 3.422165 2.155383 14 H 4.747782 4.361208 3.171919 2.128077 2.850087 15 S 5.430897 4.540856 3.143232 2.830293 4.118620 16 O 6.095506 5.142175 3.790044 3.603941 4.883457 17 O 4.761699 3.617313 2.410853 2.860588 4.219245 18 H 4.345874 3.089215 2.177798 3.055301 4.329620 19 H 4.792601 4.519830 3.359668 2.145045 2.674194 6 7 8 9 10 6 C 0.000000 7 H 4.821868 0.000000 8 H 2.161903 4.728060 0.000000 9 H 3.403212 2.438957 2.480983 0.000000 10 C 4.305520 1.111579 4.657593 2.690491 0.000000 11 C 3.773267 4.042389 5.389884 4.706689 3.011329 12 H 2.149974 5.532329 4.301297 4.966567 4.699193 13 H 1.089024 5.887175 2.489591 4.302248 5.394429 14 H 4.130848 4.722838 5.808116 5.246487 3.624124 15 S 5.256168 3.552886 6.484896 5.127155 2.659244 16 O 5.986478 4.034339 7.122272 5.631109 3.107779 17 O 5.000698 1.992204 5.704172 3.933627 1.429112 18 H 4.847900 1.804639 5.177416 3.192656 1.108242 19 H 4.033778 4.862021 5.859333 5.463387 3.919350 11 12 13 14 15 11 C 0.000000 12 H 2.664650 0.000000 13 H 4.634301 2.475255 0.000000 14 H 1.114030 2.850547 4.901771 0.000000 15 S 1.827843 4.451380 6.224802 2.414134 0.000000 16 O 2.617321 5.208039 6.958546 2.593707 1.466297 17 O 2.725362 4.890310 6.057096 3.523707 1.689767 18 H 3.326813 5.157613 5.919435 3.622238 2.878859 19 H 1.107679 2.494578 4.735926 1.770611 2.393867 16 17 18 19 16 O 0.000000 17 O 2.558911 0.000000 18 H 2.763000 2.080887 0.000000 19 H 3.383895 3.406319 4.369359 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 3.150999 0.519437 0.096437 2 6 0 2.004620 1.309874 0.150472 3 6 0 0.728292 0.724993 0.096610 4 6 0 0.602295 -0.670498 -0.004684 5 6 0 1.768659 -1.459076 -0.075563 6 6 0 3.030439 -0.870636 -0.024428 7 1 0 -0.272860 2.632601 -0.281256 8 1 0 4.136186 0.979355 0.144938 9 1 0 2.098847 2.392346 0.234297 10 6 0 -0.476900 1.621592 0.133276 11 6 0 -0.708644 -1.377252 -0.012778 12 1 0 1.683783 -2.540828 -0.163587 13 1 0 3.923803 -1.491157 -0.077607 14 1 0 -0.848746 -1.885261 0.968732 15 16 0 -2.191588 -0.357212 -0.331223 16 8 0 -2.835108 -0.217456 0.978883 17 8 0 -1.497334 1.128811 -0.737495 18 1 0 -0.885143 1.731862 1.157668 19 1 0 -0.709463 -2.184973 -0.770761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3507816 0.6964930 0.5756882 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 341.5818007212 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000364 0.000488 0.000270 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780692119984E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000284320 0.000109739 0.000026519 2 6 0.000312044 0.000207569 -0.000053544 3 6 -0.000336282 -0.000255959 0.000049351 4 6 -0.000004847 -0.000019564 -0.000318591 5 6 0.000078411 -0.000031386 0.000055115 6 6 0.000042564 -0.000207374 -0.000057767 7 1 -0.000348644 0.000575297 0.000221660 8 1 0.000048462 0.000011953 -0.000070937 9 1 -0.000018710 -0.000007511 -0.000026927 10 6 0.000507046 -0.001415887 -0.000651882 11 6 -0.000814061 -0.000253659 0.000556924 12 1 -0.000019168 0.000038525 0.000005020 13 1 -0.000009661 0.000022748 0.000086397 14 1 -0.000066200 0.000092221 0.000097197 15 16 0.001743511 -0.003657665 -0.001524706 16 8 0.000214493 0.000662592 0.000645615 17 8 -0.000786248 0.003472526 0.000395553 18 1 -0.000074062 0.000294748 0.000715603 19 1 -0.000184331 0.000361088 -0.000150597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657665 RMS 0.000817723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002978469 RMS 0.000371615 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 11 12 13 14 15 16 17 18 19 20 DE= -1.42D-05 DEPred=-1.21D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.5031D+00 3.4042D-01 Trust test= 1.17D+00 RLast= 1.13D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.00461 0.01145 0.01250 0.01452 Eigenvalues --- 0.01975 0.02006 0.02128 0.02173 0.02207 Eigenvalues --- 0.02290 0.03813 0.06162 0.06773 0.07251 Eigenvalues --- 0.08745 0.10822 0.11966 0.12107 0.12728 Eigenvalues --- 0.13900 0.15845 0.16001 0.16010 0.16061 Eigenvalues --- 0.19455 0.21727 0.22005 0.22586 0.24063 Eigenvalues --- 0.24478 0.27716 0.30179 0.33490 0.33624 Eigenvalues --- 0.33684 0.33727 0.33881 0.34483 0.36665 Eigenvalues --- 0.37977 0.39610 0.42315 0.43289 0.45599 Eigenvalues --- 0.47526 0.48168 0.49213 0.55273 1.11501 Eigenvalues --- 2.53509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.47123316D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24023 2.88483 -1.88001 -1.24247 0.99742 Iteration 1 RMS(Cart)= 0.01493914 RMS(Int)= 0.00016129 Iteration 2 RMS(Cart)= 0.00017334 RMS(Int)= 0.00006746 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00016 -0.00060 -0.00018 -0.00076 2.63261 R2 2.64659 -0.00015 0.00056 0.00032 0.00091 2.64750 R3 2.05665 -0.00004 0.00007 0.00002 0.00009 2.05674 R4 2.65505 -0.00024 0.00052 0.00021 0.00071 2.65576 R5 2.05941 -0.00001 0.00004 0.00000 0.00004 2.05945 R6 2.65473 -0.00006 -0.00056 0.00001 -0.00059 2.65414 R7 2.83945 0.00015 0.00028 -0.00019 0.00013 2.83958 R8 2.66397 -0.00002 0.00041 0.00021 0.00060 2.66457 R9 2.81444 0.00004 -0.00040 -0.00021 -0.00066 2.81378 R10 2.63274 0.00007 -0.00058 -0.00014 -0.00071 2.63203 R11 2.05723 0.00004 0.00000 -0.00001 -0.00001 2.05722 R12 2.05796 0.00000 0.00005 0.00001 0.00006 2.05802 R13 2.10058 -0.00071 0.00105 0.00013 0.00118 2.10176 R14 2.70063 0.00055 -0.00088 0.00013 -0.00068 2.69995 R15 2.09427 0.00070 -0.00082 -0.00039 -0.00121 2.09306 R16 2.10521 0.00014 0.00040 0.00035 0.00075 2.10596 R17 3.45412 0.00115 0.00135 0.00062 0.00193 3.45605 R18 2.09321 0.00038 -0.00257 -0.00031 -0.00288 2.09033 R19 2.77090 0.00081 0.00100 0.00042 0.00142 2.77232 R20 3.19320 -0.00298 0.00220 0.00004 0.00227 3.19547 A1 2.08924 -0.00001 -0.00001 0.00012 0.00012 2.08935 A2 2.09816 -0.00002 0.00039 0.00015 0.00053 2.09869 A3 2.09579 0.00003 -0.00038 -0.00026 -0.00065 2.09514 A4 2.10563 0.00000 -0.00004 -0.00021 -0.00028 2.10535 A5 2.08894 -0.00002 0.00045 0.00029 0.00076 2.08969 A6 2.08861 0.00002 -0.00041 -0.00008 -0.00047 2.08814 A7 2.09181 0.00006 0.00001 0.00010 0.00011 2.09193 A8 2.07065 0.00007 0.00029 0.00086 0.00128 2.07192 A9 2.12066 -0.00013 -0.00032 -0.00098 -0.00143 2.11922 A10 2.07727 -0.00002 0.00002 0.00012 0.00018 2.07744 A11 2.15403 -0.00011 -0.00017 -0.00096 -0.00136 2.15267 A12 2.05166 0.00013 0.00013 0.00080 0.00110 2.05276 A13 2.10741 0.00000 -0.00004 -0.00023 -0.00031 2.10709 A14 2.08910 -0.00001 -0.00032 -0.00004 -0.00034 2.08876 A15 2.08665 0.00000 0.00035 0.00028 0.00065 2.08730 A16 2.09480 -0.00002 0.00002 0.00012 0.00014 2.09494 A17 2.09341 0.00003 -0.00030 -0.00028 -0.00059 2.09282 A18 2.09498 0.00000 0.00029 0.00016 0.00045 2.09542 A19 1.96751 -0.00008 -0.00053 -0.00032 -0.00081 1.96670 A20 1.93060 -0.00001 -0.00023 -0.00134 -0.00166 1.92894 A21 1.95778 -0.00018 0.00106 0.00115 0.00222 1.95999 A22 1.79001 0.00016 -0.00001 0.00017 0.00018 1.79019 A23 1.89845 0.00015 -0.00072 -0.00025 -0.00097 1.89748 A24 1.91186 -0.00001 0.00034 0.00052 0.00089 1.91275 A25 1.89896 0.00022 -0.00113 -0.00100 -0.00207 1.89689 A26 2.03784 -0.00024 -0.00132 -0.00067 -0.00234 2.03550 A27 1.92880 -0.00003 0.00280 0.00143 0.00433 1.93313 A28 1.88173 0.00011 -0.00201 0.00026 -0.00172 1.88001 A29 1.84448 -0.00011 0.00058 -0.00011 0.00045 1.84493 A30 1.86201 0.00006 0.00126 0.00014 0.00153 1.86354 A31 1.82719 -0.00014 -0.00301 -0.00102 -0.00402 1.82317 A32 1.77146 0.00014 0.00181 0.00088 0.00236 1.77383 A33 1.88737 0.00027 -0.00035 -0.00038 -0.00066 1.88671 A34 2.03768 0.00050 -0.00041 0.00063 0.00015 2.03784 D1 0.00974 0.00000 0.00100 -0.00016 0.00084 0.01057 D2 -3.13075 -0.00003 0.00119 -0.00010 0.00110 -3.12966 D3 -3.13495 0.00000 0.00078 0.00048 0.00125 -3.13370 D4 0.00775 -0.00003 0.00097 0.00054 0.00151 0.00926 D5 -0.01212 0.00005 -0.00206 0.00045 -0.00161 -0.01373 D6 3.13032 0.00005 -0.00193 -0.00024 -0.00217 3.12815 D7 3.13256 0.00005 -0.00184 -0.00019 -0.00203 3.13053 D8 -0.00819 0.00005 -0.00171 -0.00087 -0.00259 -0.01077 D9 0.00667 -0.00008 0.00138 -0.00029 0.00110 0.00776 D10 -3.12250 -0.00008 0.00277 0.00176 0.00455 -3.11795 D11 -3.13603 -0.00005 0.00119 -0.00035 0.00084 -3.13519 D12 0.01799 -0.00005 0.00257 0.00170 0.00429 0.02228 D13 -0.02037 0.00011 -0.00266 0.00045 -0.00223 -0.02260 D14 3.09758 0.00016 -0.00438 -0.00175 -0.00613 3.09145 D15 3.10843 0.00011 -0.00409 -0.00166 -0.00576 3.10267 D16 -0.05680 0.00017 -0.00580 -0.00385 -0.00966 -0.06646 D17 0.48464 0.00002 -0.00407 -0.00691 -0.01098 0.47365 D18 2.47733 0.00016 -0.00455 -0.00773 -0.01229 2.46505 D19 -1.66555 0.00001 -0.00353 -0.00722 -0.01078 -1.67633 D20 -2.64432 0.00002 -0.00266 -0.00483 -0.00748 -2.65181 D21 -0.65162 0.00016 -0.00314 -0.00565 -0.00879 -0.66041 D22 1.48868 0.00001 -0.00212 -0.00514 -0.00728 1.48140 D23 0.01811 -0.00006 0.00161 -0.00016 0.00146 0.01957 D24 -3.13172 -0.00003 0.00122 -0.00013 0.00110 -3.13062 D25 -3.10123 -0.00011 0.00323 0.00193 0.00517 -3.09606 D26 0.03213 -0.00008 0.00284 0.00197 0.00481 0.03694 D27 -1.85722 -0.00006 0.01904 0.01668 0.03573 -1.82149 D28 0.27648 0.00009 0.01442 0.01572 0.03010 0.30658 D29 2.40821 -0.00004 0.01743 0.01659 0.03398 2.44219 D30 1.26106 -0.00001 0.01735 0.01450 0.03186 1.29293 D31 -2.88843 0.00014 0.01272 0.01355 0.02623 -2.86219 D32 -0.75669 0.00001 0.01574 0.01442 0.03012 -0.72658 D33 -0.00188 -0.00002 0.00075 -0.00029 0.00046 -0.00142 D34 3.13887 -0.00002 0.00062 0.00040 0.00102 3.13989 D35 -3.13525 -0.00005 0.00114 -0.00032 0.00083 -3.13442 D36 0.00551 -0.00004 0.00102 0.00036 0.00138 0.00689 D37 1.14157 0.00015 0.00022 0.00207 0.00224 1.14381 D38 -3.03940 0.00013 -0.00051 0.00115 0.00060 -3.03880 D39 -1.02528 0.00039 -0.00120 0.00116 -0.00005 -1.02533 D40 -1.83079 -0.00048 -0.01281 -0.01566 -0.02844 -1.85923 D41 0.13170 -0.00018 -0.01351 -0.01609 -0.02962 0.10208 D42 0.31186 -0.00027 -0.01694 -0.01726 -0.03420 0.27765 D43 2.27434 0.00003 -0.01763 -0.01769 -0.03537 2.23897 D44 2.28621 -0.00031 -0.01660 -0.01720 -0.03376 2.25245 D45 -2.03449 -0.00001 -0.01730 -0.01762 -0.03493 -2.06942 D46 -0.84203 0.00010 0.00729 0.00823 0.01563 -0.82639 D47 1.07457 0.00010 0.00462 0.00734 0.01197 1.08654 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.061885 0.001800 NO RMS Displacement 0.014950 0.001200 NO Predicted change in Energy=-1.370830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399471 -1.517991 0.007181 2 6 0 -3.016909 -1.475350 0.172937 3 6 0 -2.328177 -0.251039 0.130806 4 6 0 -3.038016 0.943996 -0.070857 5 6 0 -4.434739 0.887328 -0.255628 6 6 0 -5.108972 -0.330774 -0.216241 7 1 0 -0.372051 -1.211983 -0.053847 8 1 0 -4.927490 -2.468825 0.048267 9 1 0 -2.463307 -2.399882 0.335604 10 6 0 -0.833376 -0.258014 0.283963 11 6 0 -2.396251 2.287576 -0.067269 12 1 0 -4.994005 1.806197 -0.423031 13 1 0 -6.188217 -0.361743 -0.358766 14 1 0 -2.636184 2.795244 0.895359 15 16 0 -0.580380 2.329109 -0.280872 16 8 0 -0.062334 2.660374 1.051089 17 8 0 -0.236005 0.702490 -0.588909 18 1 0 -0.516809 -0.059778 1.326686 19 1 0 -2.825603 2.929288 -0.859377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393116 0.000000 3 C 2.431195 1.405369 0.000000 4 C 2.814433 2.431690 1.404510 0.000000 5 C 2.419891 2.788576 2.425451 1.410031 0.000000 6 C 1.400997 2.416245 2.803501 2.436192 1.392808 7 H 4.039490 2.667596 2.187222 3.428689 4.577473 8 H 1.088382 2.157048 3.417866 3.902775 3.405718 9 H 2.152749 1.089815 2.162806 3.417166 3.878383 10 C 3.792254 2.502409 1.502643 2.535974 3.817431 11 C 4.301253 3.821325 2.547241 1.488987 2.480244 12 H 3.404230 3.877194 3.412564 2.166404 1.088633 13 H 2.161120 3.402943 3.892536 3.422223 2.155342 14 H 4.743632 4.347967 3.155828 2.126538 2.863515 15 S 5.428500 4.540542 3.143476 2.828890 4.115271 16 O 6.112221 5.157991 3.802275 3.613779 4.895828 17 O 4.756081 3.613422 2.409230 2.859715 4.215994 18 H 4.352303 3.096042 2.178936 3.052404 4.330231 19 H 4.796486 4.528035 3.367844 2.146687 2.668976 6 7 8 9 10 6 C 0.000000 7 H 4.820925 0.000000 8 H 2.161980 4.726743 0.000000 9 H 3.403716 2.436417 2.481837 0.000000 10 C 4.305370 1.112202 4.658863 2.692014 0.000000 11 C 3.773169 4.042830 5.389236 4.705217 3.007651 12 H 2.150029 5.532465 4.301437 4.966998 4.698046 13 H 1.089056 5.885887 2.488956 4.302455 5.394273 14 H 4.137913 4.699485 5.803281 5.228054 3.598097 15 S 5.252361 3.554472 6.482736 5.127262 2.660122 16 O 6.001803 4.038806 7.140313 5.646484 3.114478 17 O 4.995229 1.992487 5.698531 3.929416 1.428750 18 H 4.852011 1.803996 5.185746 3.201122 1.107602 19 H 4.031799 4.880463 5.863563 5.473509 3.928751 11 12 13 14 15 11 C 0.000000 12 H 2.665824 0.000000 13 H 4.634961 2.475931 0.000000 14 H 1.114427 2.876749 4.914909 0.000000 15 S 1.828863 4.446767 6.220497 2.413946 0.000000 16 O 2.614741 5.217665 6.974763 2.582082 1.467048 17 O 2.729701 4.887151 6.050982 3.513336 1.690967 18 H 3.314435 5.156418 5.924254 3.581751 2.880115 19 H 1.106152 2.480665 4.731667 1.770013 2.394976 16 17 18 19 16 O 0.000000 17 O 2.559896 0.000000 18 H 2.771592 2.080723 0.000000 19 H 3.370141 3.426047 4.363933 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 3.152378 0.517749 0.090275 2 6 0 2.007309 1.308806 0.152064 3 6 0 0.730035 0.724542 0.104429 4 6 0 0.602573 -0.670485 0.002931 5 6 0 1.768080 -1.460008 -0.077263 6 6 0 3.030111 -0.872427 -0.033226 7 1 0 -0.269683 2.634578 -0.264717 8 1 0 4.138488 0.976176 0.135083 9 1 0 2.102086 2.391174 0.236877 10 6 0 -0.475584 1.620596 0.143251 11 6 0 -0.709205 -1.374960 0.008962 12 1 0 1.681397 -2.541503 -0.166581 13 1 0 3.923104 -1.492796 -0.094458 14 1 0 -0.853605 -1.852103 1.005671 15 16 0 -2.187871 -0.356931 -0.340185 16 8 0 -2.852657 -0.218433 0.960241 17 8 0 -1.491027 1.132268 -0.735235 18 1 0 -0.888208 1.725904 1.165716 19 1 0 -0.712344 -2.204093 -0.723228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3552754 0.6958675 0.5750409 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 341.5479519519 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000501 0.000331 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780939266795E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000558247 0.000249704 0.000029686 2 6 0.000601649 0.000379636 -0.000058124 3 6 -0.000298975 -0.000494120 0.000022306 4 6 -0.000333784 0.000060388 -0.000427557 5 6 0.000270195 0.000094120 0.000070846 6 6 0.000052815 -0.000495758 -0.000079507 7 1 -0.000418140 0.000788163 0.000286645 8 1 0.000087446 0.000013729 -0.000108131 9 1 -0.000052216 -0.000007042 -0.000029181 10 6 0.000438931 -0.001954687 -0.000757022 11 6 -0.000230462 -0.000689586 0.001201332 12 1 -0.000038744 0.000022187 -0.000002666 13 1 -0.000002902 0.000046722 0.000126142 14 1 -0.000144668 0.000206433 0.000029662 15 16 0.001934516 -0.003975062 -0.001059041 16 8 0.000110070 0.000558139 0.000035233 17 8 -0.000906803 0.004201162 0.000342225 18 1 -0.000095116 0.000387784 0.000920015 19 1 -0.000415565 0.000608087 -0.000542862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201162 RMS 0.000944275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489511 RMS 0.000438144 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= -2.47D-05 DEPred=-1.37D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.5031D+00 3.5209D-01 Trust test= 1.80D+00 RLast= 1.17D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00030 0.00459 0.01158 0.01246 0.01445 Eigenvalues --- 0.01975 0.02007 0.02129 0.02193 0.02209 Eigenvalues --- 0.02291 0.04029 0.06100 0.06673 0.07336 Eigenvalues --- 0.08616 0.10703 0.11709 0.12082 0.12586 Eigenvalues --- 0.13353 0.15828 0.16001 0.16014 0.16056 Eigenvalues --- 0.19986 0.21637 0.22004 0.22568 0.23804 Eigenvalues --- 0.24466 0.27664 0.29059 0.33333 0.33640 Eigenvalues --- 0.33684 0.33726 0.33794 0.34551 0.36564 Eigenvalues --- 0.38014 0.39433 0.42330 0.43115 0.45282 Eigenvalues --- 0.47263 0.48244 0.49231 0.55327 1.22761 Eigenvalues --- 2.60467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.23572580D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77211 -1.01407 0.00000 -1.43088 0.67284 Iteration 1 RMS(Cart)= 0.06135986 RMS(Int)= 0.00247750 Iteration 2 RMS(Cart)= 0.00289776 RMS(Int)= 0.00057122 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00057121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00032 -0.00201 -0.00037 -0.00223 2.63038 R2 2.64750 -0.00032 0.00238 0.00053 0.00316 2.65066 R3 2.05674 -0.00006 0.00027 0.00005 0.00032 2.05706 R4 2.65576 -0.00043 0.00185 0.00016 0.00191 2.65768 R5 2.05945 -0.00002 0.00010 0.00001 0.00011 2.05956 R6 2.65414 0.00001 -0.00155 -0.00017 -0.00209 2.65205 R7 2.83958 0.00006 0.00015 0.00041 0.00092 2.84050 R8 2.66457 -0.00013 0.00149 0.00014 0.00149 2.66606 R9 2.81378 0.00011 -0.00177 -0.00080 -0.00303 2.81074 R10 2.63203 0.00020 -0.00184 -0.00041 -0.00215 2.62988 R11 2.05722 0.00004 -0.00008 -0.00004 -0.00012 2.05710 R12 2.05802 -0.00001 0.00016 0.00007 0.00023 2.05825 R13 2.10176 -0.00094 0.00377 -0.00007 0.00370 2.10545 R14 2.69995 0.00081 -0.00228 -0.00026 -0.00206 2.69789 R15 2.09306 0.00091 -0.00377 -0.00033 -0.00411 2.08896 R16 2.10596 0.00015 0.00201 0.00063 0.00264 2.10860 R17 3.45605 0.00106 0.00393 0.00146 0.00499 3.46104 R18 2.09033 0.00090 -0.00785 -0.00180 -0.00965 2.08068 R19 2.77232 0.00020 0.00345 0.00093 0.00438 2.77670 R20 3.19547 -0.00349 0.00890 0.00128 0.01041 3.20587 A1 2.08935 -0.00001 0.00032 0.00013 0.00054 2.08989 A2 2.09869 -0.00005 0.00141 0.00028 0.00165 2.10034 A3 2.09514 0.00006 -0.00173 -0.00041 -0.00219 2.09295 A4 2.10535 0.00000 -0.00075 -0.00046 -0.00147 2.10389 A5 2.08969 -0.00005 0.00204 0.00061 0.00279 2.09248 A6 2.08814 0.00005 -0.00130 -0.00016 -0.00132 2.08682 A7 2.09193 0.00007 0.00023 0.00033 0.00062 2.09255 A8 2.07192 0.00010 0.00361 0.00236 0.00704 2.07896 A9 2.11922 -0.00017 -0.00395 -0.00271 -0.00791 2.11131 A10 2.07744 -0.00002 0.00058 0.00011 0.00110 2.07854 A11 2.15267 -0.00019 -0.00384 -0.00213 -0.00797 2.14470 A12 2.05276 0.00021 0.00305 0.00195 0.00650 2.05927 A13 2.10709 -0.00001 -0.00090 -0.00038 -0.00166 2.10543 A14 2.08876 0.00003 -0.00078 -0.00016 -0.00075 2.08801 A15 2.08730 -0.00002 0.00167 0.00053 0.00240 2.08970 A16 2.09494 -0.00003 0.00038 0.00024 0.00065 2.09559 A17 2.09282 0.00005 -0.00153 -0.00044 -0.00198 2.09084 A18 2.09542 -0.00002 0.00115 0.00019 0.00133 2.09675 A19 1.96670 -0.00006 -0.00223 0.00042 -0.00149 1.96521 A20 1.92894 -0.00007 -0.00447 -0.00266 -0.00779 1.92115 A21 1.95999 -0.00021 0.00655 0.00083 0.00736 1.96736 A22 1.79019 0.00018 0.00018 0.00092 0.00133 1.79152 A23 1.89748 0.00018 -0.00329 -0.00012 -0.00346 1.89402 A24 1.91275 0.00002 0.00276 0.00064 0.00359 1.91633 A25 1.89689 0.00028 -0.00607 -0.00050 -0.00595 1.89093 A26 2.03550 -0.00016 -0.00587 -0.00211 -0.01089 2.02460 A27 1.93313 -0.00016 0.01163 0.00332 0.01583 1.94896 A28 1.88001 0.00015 -0.00459 -0.00060 -0.00468 1.87533 A29 1.84493 -0.00014 0.00122 -0.00089 0.00009 1.84502 A30 1.86354 0.00003 0.00414 0.00078 0.00600 1.86954 A31 1.82317 0.00001 -0.01039 -0.00445 -0.01463 1.80854 A32 1.77383 0.00008 0.00645 0.00307 0.00675 1.78058 A33 1.88671 0.00026 -0.00333 0.00044 -0.00227 1.88445 A34 2.03784 0.00065 -0.00119 0.00198 -0.00002 2.03781 D1 0.01057 0.00000 0.00255 0.00087 0.00345 0.01402 D2 -3.12966 -0.00003 0.00362 0.00081 0.00450 -3.12516 D3 -3.13370 -0.00001 0.00338 0.00065 0.00402 -3.12968 D4 0.00926 -0.00005 0.00445 0.00059 0.00507 0.01433 D5 -0.01373 0.00006 -0.00486 -0.00121 -0.00609 -0.01982 D6 3.12815 0.00006 -0.00712 -0.00027 -0.00740 3.12075 D7 3.13053 0.00007 -0.00569 -0.00098 -0.00666 3.12387 D8 -0.01077 0.00008 -0.00795 -0.00005 -0.00798 -0.01875 D9 0.00776 -0.00010 0.00339 0.00025 0.00364 0.01141 D10 -3.11795 -0.00010 0.01412 0.00218 0.01646 -3.10149 D11 -3.13519 -0.00006 0.00232 0.00031 0.00260 -3.13259 D12 0.02228 -0.00006 0.01305 0.00224 0.01542 0.03770 D13 -0.02260 0.00013 -0.00693 -0.00103 -0.00802 -0.03062 D14 3.09145 0.00022 -0.01708 -0.00403 -0.02100 3.07046 D15 3.10267 0.00014 -0.01793 -0.00297 -0.02094 3.08174 D16 -0.06646 0.00022 -0.02807 -0.00597 -0.03392 -0.10038 D17 0.47365 0.00005 -0.03134 -0.01798 -0.04930 0.42435 D18 2.46505 0.00019 -0.03526 -0.01826 -0.05338 2.41167 D19 -1.67633 0.00001 -0.03030 -0.01877 -0.04923 -1.72555 D20 -2.65181 0.00004 -0.02045 -0.01605 -0.03642 -2.68822 D21 -0.66041 0.00018 -0.02437 -0.01632 -0.04050 -0.70090 D22 1.48140 0.00001 -0.01942 -0.01684 -0.03635 1.44505 D23 0.01957 -0.00007 0.00466 0.00069 0.00540 0.02497 D24 -3.13062 -0.00003 0.00398 0.00005 0.00404 -3.12658 D25 -3.09606 -0.00014 0.01431 0.00359 0.01797 -3.07809 D26 0.03694 -0.00011 0.01363 0.00294 0.01661 0.05355 D27 -1.82149 -0.00015 0.09872 0.04061 0.13942 -1.68207 D28 0.30658 0.00016 0.08347 0.03792 0.12105 0.42763 D29 2.44219 -0.00005 0.09428 0.04013 0.13398 2.57617 D30 1.29293 -0.00007 0.08868 0.03763 0.12650 1.41943 D31 -2.86219 0.00024 0.07343 0.03493 0.10812 -2.75407 D32 -0.72658 0.00003 0.08424 0.03714 0.12106 -0.60552 D33 -0.00142 -0.00003 0.00124 0.00042 0.00165 0.00023 D34 3.13989 -0.00003 0.00350 -0.00052 0.00297 -3.14033 D35 -3.13442 -0.00006 0.00193 0.00107 0.00303 -3.13139 D36 0.00689 -0.00007 0.00419 0.00013 0.00434 0.01123 D37 1.14381 0.00022 0.00762 0.00251 0.00965 1.15346 D38 -3.03880 0.00021 0.00297 0.00225 0.00496 -3.03384 D39 -1.02533 0.00052 0.00046 0.00283 0.00318 -1.02215 D40 -1.85923 -0.00059 -0.07581 -0.04252 -0.11804 -1.97727 D41 0.10208 -0.00028 -0.08047 -0.04238 -0.12289 -0.02081 D42 0.27765 -0.00021 -0.09167 -0.04513 -0.13689 0.14077 D43 2.23897 0.00010 -0.09633 -0.04499 -0.14174 2.09723 D44 2.25245 -0.00029 -0.09042 -0.04606 -0.13611 2.11634 D45 -2.06942 0.00002 -0.09508 -0.04592 -0.14097 -2.21039 D46 -0.82639 0.00013 0.04119 0.02481 0.06673 -0.75966 D47 1.08654 0.00027 0.03133 0.02133 0.05264 1.13918 Item Value Threshold Converged? Maximum Force 0.003490 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.264983 0.001800 NO RMS Displacement 0.061554 0.001200 NO Predicted change in Energy=-5.058346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402605 -1.522143 -0.009404 2 6 0 -3.024731 -1.479099 0.183211 3 6 0 -2.336512 -0.253040 0.150954 4 6 0 -3.043226 0.940346 -0.063370 5 6 0 -4.435992 0.883156 -0.280935 6 6 0 -5.108404 -0.334999 -0.254373 7 1 0 -0.377165 -1.217861 0.017130 8 1 0 -4.933547 -2.471723 0.027246 9 1 0 -2.471731 -2.401763 0.358441 10 6 0 -0.841927 -0.248828 0.310933 11 6 0 -2.397537 2.279650 -0.022696 12 1 0 -4.990666 1.802131 -0.462080 13 1 0 -6.183636 -0.369891 -0.424570 14 1 0 -2.550132 2.712297 0.994455 15 16 0 -0.599721 2.315160 -0.370543 16 8 0 -0.007308 2.722682 0.910866 17 8 0 -0.253321 0.671515 -0.608157 18 1 0 -0.523460 -0.004684 1.340955 19 1 0 -2.876675 2.983318 -0.720970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391937 0.000000 3 C 2.430037 1.406381 0.000000 4 C 2.813304 2.432048 1.403406 0.000000 5 C 2.420808 2.790580 2.425961 1.410816 0.000000 6 C 1.402667 2.417051 2.802569 2.434738 1.391670 7 H 4.037011 2.665602 2.188111 3.431067 4.580087 8 H 1.088552 2.157129 3.417960 3.901761 3.405547 9 H 2.153442 1.089873 2.162949 3.416756 3.880440 10 C 3.795046 2.508886 1.503128 2.529813 3.814315 11 C 4.298151 3.816276 2.539369 1.487381 2.484387 12 H 3.406102 3.879145 3.412341 2.166602 1.088573 13 H 2.161509 3.402708 3.891690 3.421895 2.155231 14 H 4.729681 4.295482 3.090364 2.121779 2.920419 15 S 5.414541 4.536929 3.143891 2.820494 4.095808 16 O 6.179327 5.223915 3.854553 3.652760 4.941406 17 O 4.731511 3.596125 2.402235 2.855281 4.200786 18 H 4.378804 3.125801 2.182875 3.035529 4.327436 19 H 4.809778 4.555505 3.395001 2.152652 2.652504 6 7 8 9 10 6 C 0.000000 7 H 4.820558 0.000000 8 H 2.162284 4.725769 0.000000 9 H 3.405745 2.430087 2.484980 0.000000 10 C 4.304628 1.114159 4.665093 2.700675 0.000000 11 C 3.773442 4.039316 5.386036 4.697488 2.987379 12 H 2.150425 5.534834 4.302154 4.969004 4.692122 13 H 1.089178 5.884663 2.486877 4.303469 5.393466 14 H 4.170173 4.595987 5.787074 5.154054 3.486177 15 S 5.231163 3.561189 6.469509 5.126910 2.664041 16 O 6.060394 4.057517 7.213215 5.713011 3.144262 17 O 4.970921 1.994007 5.673464 3.911610 1.427661 18 H 4.865788 1.801587 5.221206 3.241463 1.105429 19 H 4.026109 4.943910 5.877756 5.507104 3.956234 11 12 13 14 15 11 C 0.000000 12 H 2.673088 0.000000 13 H 4.638547 2.478359 0.000000 14 H 1.115825 2.984310 4.971506 0.000000 15 S 1.831503 4.421762 6.196171 2.413512 0.000000 16 O 2.604038 5.250357 7.035228 2.544219 1.469366 17 O 2.743451 4.872583 6.023858 3.465328 1.696474 18 H 3.254212 5.145041 5.940375 3.407264 2.883872 19 H 1.101048 2.435402 4.718883 1.767135 2.398698 16 17 18 19 16 O 0.000000 17 O 2.564223 0.000000 18 H 2.808899 2.080687 0.000000 19 H 3.311207 3.498449 4.326351 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 3.157430 0.508572 0.061723 2 6 0 2.019002 1.303976 0.155550 3 6 0 0.738089 0.723616 0.136737 4 6 0 0.602859 -0.669650 0.036380 5 6 0 1.762359 -1.464610 -0.081945 6 6 0 3.026027 -0.881743 -0.069546 7 1 0 -0.259632 2.643588 -0.188981 8 1 0 4.147495 0.960277 0.087763 9 1 0 2.117980 2.385885 0.242149 10 6 0 -0.470158 1.616336 0.187560 11 6 0 -0.713202 -1.359827 0.099156 12 1 0 1.667084 -2.545048 -0.174503 13 1 0 3.915735 -1.503083 -0.162640 14 1 0 -0.876016 -1.710921 1.145717 15 16 0 -2.169627 -0.356231 -0.376263 16 8 0 -2.923679 -0.224835 0.878001 17 8 0 -1.464609 1.147323 -0.723104 18 1 0 -0.899924 1.695778 1.202924 19 1 0 -0.726825 -2.266708 -0.525094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3735667 0.6938508 0.5729955 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 341.4541494756 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000078 0.002011 0.001536 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781475283028E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 -0.001469232 0.000774958 -0.000069048 2 6 0.001572432 0.000929283 -0.000060040 3 6 0.000100221 -0.001483551 -0.000020080 4 6 -0.001708914 0.000499962 -0.000810467 5 6 0.000856790 0.000496637 0.000163003 6 6 0.000104404 -0.001526403 -0.000080897 7 1 -0.000703559 0.001509596 0.000424748 8 1 0.000218548 0.000030034 -0.000209867 9 1 -0.000169168 0.000003608 -0.000033692 10 6 0.000114222 -0.003840551 -0.000990266 11 6 0.001580544 -0.002279566 0.003092011 12 1 -0.000098632 -0.000029279 -0.000037798 13 1 0.000025609 0.000116885 0.000244655 14 1 -0.000427758 0.000627834 -0.000138592 15 16 0.003060610 -0.005204506 0.000352988 16 8 -0.000228956 0.000104555 -0.001857199 17 8 -0.001356433 0.006968132 0.000190126 18 1 -0.000141034 0.000719075 0.001547685 19 1 -0.001329695 0.001583297 -0.001707269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968132 RMS 0.001637816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005478128 RMS 0.000793298 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 20 21 22 DE= -5.36D-05 DEPred=-5.06D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.5031D+00 1.4231D+00 Trust test= 1.06D+00 RLast= 4.74D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00035 0.00459 0.01162 0.01267 0.01447 Eigenvalues --- 0.01975 0.02007 0.02130 0.02195 0.02211 Eigenvalues --- 0.02291 0.04217 0.06173 0.06646 0.07361 Eigenvalues --- 0.08582 0.10626 0.11682 0.12089 0.12561 Eigenvalues --- 0.13291 0.15817 0.16001 0.16015 0.16055 Eigenvalues --- 0.19928 0.21754 0.22004 0.22560 0.23720 Eigenvalues --- 0.24447 0.27563 0.28697 0.33335 0.33650 Eigenvalues --- 0.33685 0.33725 0.33807 0.34637 0.36565 Eigenvalues --- 0.38067 0.39429 0.42312 0.43090 0.45136 Eigenvalues --- 0.47237 0.48161 0.49199 0.55290 1.38542 Eigenvalues --- 2.67502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.24833756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53738 -1.39283 -1.01481 2.74336 -0.87310 Iteration 1 RMS(Cart)= 0.02060564 RMS(Int)= 0.00036684 Iteration 2 RMS(Cart)= 0.00034069 RMS(Int)= 0.00022958 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63038 0.00081 0.00025 -0.00060 -0.00042 2.62996 R2 2.65066 -0.00094 0.00000 0.00025 0.00015 2.65080 R3 2.05706 -0.00014 -0.00004 0.00001 -0.00003 2.05704 R4 2.65768 -0.00111 -0.00033 0.00028 0.00000 2.65767 R5 2.05956 -0.00009 -0.00001 -0.00006 -0.00007 2.05949 R6 2.65205 0.00050 -0.00006 0.00041 0.00053 2.65259 R7 2.84050 -0.00035 0.00038 -0.00031 -0.00007 2.84043 R8 2.66606 -0.00045 -0.00018 0.00017 0.00006 2.66611 R9 2.81074 0.00045 -0.00032 -0.00113 -0.00122 2.80952 R10 2.62988 0.00068 0.00014 -0.00051 -0.00041 2.62946 R11 2.05710 0.00003 0.00004 -0.00008 -0.00004 2.05706 R12 2.05825 -0.00007 0.00001 0.00000 0.00002 2.05826 R13 2.10545 -0.00172 -0.00114 0.00056 -0.00057 2.10488 R14 2.69789 0.00168 0.00067 -0.00074 -0.00029 2.69760 R15 2.08896 0.00156 0.00086 -0.00083 0.00004 2.08900 R16 2.10860 0.00018 -0.00003 0.00029 0.00026 2.10886 R17 3.46104 0.00126 0.00045 0.00226 0.00287 3.46391 R18 2.08068 0.00267 0.00046 -0.00160 -0.00114 2.07954 R19 2.77670 -0.00168 0.00012 0.00045 0.00057 2.77727 R20 3.20587 -0.00548 -0.00222 0.00029 -0.00208 3.20380 A1 2.08989 0.00005 0.00004 0.00030 0.00032 2.09021 A2 2.10034 -0.00016 -0.00012 0.00028 0.00018 2.10052 A3 2.09295 0.00012 0.00008 -0.00059 -0.00049 2.09246 A4 2.10389 0.00000 -0.00024 -0.00030 -0.00042 2.10346 A5 2.09248 -0.00015 0.00003 0.00054 0.00051 2.09299 A6 2.08682 0.00015 0.00021 -0.00024 -0.00009 2.08673 A7 2.09255 0.00009 0.00024 -0.00008 0.00013 2.09268 A8 2.07896 0.00016 0.00103 0.00091 0.00150 2.08046 A9 2.11131 -0.00026 -0.00132 -0.00089 -0.00169 2.10962 A10 2.07854 -0.00005 0.00009 0.00021 0.00012 2.07866 A11 2.14470 -0.00053 -0.00126 -0.00248 -0.00286 2.14184 A12 2.05927 0.00059 0.00114 0.00225 0.00275 2.06202 A13 2.10543 -0.00006 -0.00018 -0.00041 -0.00043 2.10500 A14 2.08801 0.00013 0.00007 -0.00021 -0.00022 2.08780 A15 2.08970 -0.00007 0.00011 0.00063 0.00066 2.09035 A16 2.09559 -0.00003 0.00006 0.00025 0.00030 2.09589 A17 2.09084 0.00011 0.00003 -0.00055 -0.00052 2.09032 A18 2.09675 -0.00007 -0.00009 0.00030 0.00022 2.09697 A19 1.96521 -0.00006 0.00079 -0.00067 0.00002 1.96524 A20 1.92115 -0.00027 -0.00110 0.00045 -0.00043 1.92072 A21 1.96736 -0.00026 -0.00114 0.00109 -0.00005 1.96730 A22 1.79152 0.00031 0.00072 -0.00036 0.00027 1.79179 A23 1.89402 0.00028 0.00096 -0.00032 0.00066 1.89468 A24 1.91633 0.00006 -0.00006 -0.00034 -0.00046 1.91588 A25 1.89093 0.00055 0.00139 0.00027 0.00145 1.89239 A26 2.02460 -0.00001 -0.00180 -0.00300 -0.00358 2.02102 A27 1.94896 -0.00058 0.00013 0.00312 0.00288 1.95183 A28 1.87533 0.00031 0.00071 -0.00057 -0.00003 1.87530 A29 1.84502 -0.00026 -0.00078 -0.00067 -0.00137 1.84365 A30 1.86954 -0.00001 0.00025 0.00088 0.00069 1.87023 A31 1.80854 0.00063 -0.00055 -0.00298 -0.00360 1.80494 A32 1.78058 -0.00011 -0.00112 0.00304 0.00291 1.78349 A33 1.88445 0.00017 0.00190 0.00147 0.00314 1.88758 A34 2.03781 0.00130 0.00116 0.00599 0.00737 2.04518 D1 0.01402 0.00000 -0.00010 0.00040 0.00029 0.01431 D2 -3.12516 -0.00006 -0.00011 0.00030 0.00017 -3.12499 D3 -3.12968 -0.00003 -0.00052 0.00084 0.00032 -3.12936 D4 0.01433 -0.00010 -0.00053 0.00074 0.00020 0.01453 D5 -0.01982 0.00011 0.00095 -0.00071 0.00025 -0.01957 D6 3.12075 0.00011 0.00122 -0.00133 -0.00011 3.12064 D7 3.12387 0.00014 0.00137 -0.00115 0.00021 3.12408 D8 -0.01875 0.00014 0.00163 -0.00177 -0.00014 -0.01889 D9 0.01141 -0.00017 -0.00127 0.00050 -0.00077 0.01064 D10 -3.10149 -0.00015 -0.00134 0.00300 0.00160 -3.09989 D11 -3.13259 -0.00010 -0.00126 0.00060 -0.00065 -3.13324 D12 0.03770 -0.00008 -0.00133 0.00310 0.00171 0.03941 D13 -0.03062 0.00022 0.00176 -0.00109 0.00069 -0.02993 D14 3.07046 0.00044 0.00285 -0.00151 0.00127 3.07173 D15 3.08174 0.00021 0.00193 -0.00360 -0.00166 3.08008 D16 -0.10038 0.00043 0.00302 -0.00402 -0.00107 -0.10145 D17 0.42435 0.00015 -0.00444 -0.01025 -0.01470 0.40966 D18 2.41167 0.00033 -0.00374 -0.01081 -0.01461 2.39706 D19 -1.72555 0.00002 -0.00544 -0.01016 -0.01555 -1.74111 D20 -2.68822 0.00016 -0.00457 -0.00774 -0.01234 -2.70057 D21 -0.70090 0.00033 -0.00387 -0.00830 -0.01226 -0.71316 D22 1.44505 0.00003 -0.00557 -0.00765 -0.01320 1.43186 D23 0.02497 -0.00011 -0.00093 0.00079 -0.00016 0.02481 D24 -3.12658 -0.00002 -0.00078 0.00133 0.00055 -3.12604 D25 -3.07809 -0.00030 -0.00184 0.00129 -0.00059 -3.07868 D26 0.05355 -0.00021 -0.00170 0.00183 0.00011 0.05366 D27 -1.68207 -0.00047 0.00179 0.03316 0.03492 -1.64715 D28 0.42763 0.00035 0.00284 0.03059 0.03356 0.46119 D29 2.57617 -0.00016 0.00187 0.03204 0.03408 2.61025 D30 1.41943 -0.00027 0.00282 0.03270 0.03545 1.45487 D31 -2.75407 0.00055 0.00387 0.03013 0.03409 -2.71998 D32 -0.60552 0.00005 0.00290 0.03159 0.03460 -0.57092 D33 0.00023 -0.00005 -0.00043 0.00010 -0.00032 -0.00009 D34 -3.14033 -0.00005 -0.00069 0.00073 0.00004 -3.14029 D35 -3.13139 -0.00014 -0.00058 -0.00043 -0.00102 -3.13241 D36 0.01123 -0.00014 -0.00084 0.00019 -0.00066 0.01057 D37 1.15346 0.00047 -0.00018 -0.00956 -0.00960 1.14386 D38 -3.03384 0.00044 0.00064 -0.01033 -0.00962 -3.04346 D39 -1.02215 0.00095 0.00207 -0.01102 -0.00892 -1.03107 D40 -1.97727 -0.00099 -0.00765 -0.04160 -0.04937 -2.02664 D41 -0.02081 -0.00063 -0.00621 -0.03993 -0.04615 -0.06697 D42 0.14077 -0.00005 -0.00624 -0.04368 -0.04989 0.09088 D43 2.09723 0.00031 -0.00481 -0.04201 -0.04668 2.05055 D44 2.11634 -0.00020 -0.00671 -0.04429 -0.05115 2.06519 D45 -2.21039 0.00015 -0.00528 -0.04262 -0.04794 -2.25832 D46 -0.75966 0.00023 0.00506 0.03113 0.03590 -0.72377 D47 1.13918 0.00093 0.00460 0.02960 0.03420 1.17338 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.107548 0.001800 NO RMS Displacement 0.020641 0.001200 NO Predicted change in Energy=-7.732631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403777 -1.523950 -0.018908 2 6 0 -3.027238 -1.481585 0.181640 3 6 0 -2.339418 -0.255112 0.157686 4 6 0 -3.045326 0.938973 -0.057246 5 6 0 -4.436845 0.882274 -0.282961 6 6 0 -5.108596 -0.336136 -0.263895 7 1 0 -0.379391 -1.220343 0.042110 8 1 0 -4.935077 -2.473534 0.011503 9 1 0 -2.474758 -2.404539 0.356756 10 6 0 -0.845551 -0.248744 0.323824 11 6 0 -2.396606 2.275835 -0.008856 12 1 0 -4.990286 1.801773 -0.465071 13 1 0 -6.182824 -0.371348 -0.440309 14 1 0 -2.521106 2.691304 1.019374 15 16 0 -0.606485 2.308492 -0.401764 16 8 0 0.010062 2.759002 0.853954 17 8 0 -0.254016 0.662336 -0.602353 18 1 0 -0.531471 0.007036 1.352390 19 1 0 -2.889585 2.994492 -0.680780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391716 0.000000 3 C 2.429550 1.406380 0.000000 4 C 2.812978 2.432385 1.403689 0.000000 5 C 2.420895 2.791178 2.426318 1.410846 0.000000 6 C 1.402744 2.417149 2.802257 2.434274 1.391451 7 H 4.036283 2.664359 2.187861 3.432161 4.581441 8 H 1.088538 2.157026 3.417632 3.901421 3.405347 9 H 2.153525 1.089836 2.162864 3.417019 3.881000 10 C 3.795338 2.509954 1.503091 2.528814 3.813762 11 C 4.297348 3.814733 2.537066 1.486734 2.485904 12 H 3.406389 3.879720 3.412580 2.166474 1.088549 13 H 2.161268 3.402524 3.891385 3.421633 2.155172 14 H 4.731896 4.286136 3.075205 2.122399 2.939170 15 S 5.408661 4.534874 3.144536 2.818194 4.088993 16 O 6.211887 5.259256 3.884550 3.671265 4.958797 17 O 4.726602 3.591908 2.401723 2.857461 4.200767 18 H 4.383962 3.132969 2.182821 3.029034 4.323466 19 H 4.811151 4.560481 3.400829 2.153650 2.648346 6 7 8 9 10 6 C 0.000000 7 H 4.820876 0.000000 8 H 2.162041 4.725008 0.000000 9 H 3.405965 2.427321 2.485383 0.000000 10 C 4.304255 1.113855 4.665990 2.702379 0.000000 11 C 3.773901 4.036709 5.385235 4.695283 2.981602 12 H 2.150610 5.536313 4.302141 4.969540 4.691034 13 H 1.089186 5.885011 2.485999 4.303363 5.393090 14 H 4.184169 4.565410 5.789525 5.138951 3.454729 15 S 5.223224 3.563884 6.463379 5.126251 2.668911 16 O 6.085238 4.079945 7.248693 5.751842 3.171694 17 O 4.967741 1.993873 5.667701 3.906060 1.427510 18 H 4.866232 1.801783 5.229048 3.253205 1.105449 19 H 4.023790 4.958677 5.878997 5.513447 3.963065 11 12 13 14 15 11 C 0.000000 12 H 2.675825 0.000000 13 H 4.639954 2.478954 0.000000 14 H 1.115961 3.015243 4.991862 0.000000 15 S 1.833024 4.413443 6.186968 2.414943 0.000000 16 O 2.601912 5.259239 7.058756 2.537471 1.469666 17 O 2.747055 4.873337 6.020425 3.447666 1.695376 18 H 3.237155 5.138606 5.940937 3.357803 2.894717 19 H 1.100445 2.425295 4.715095 1.765849 2.400206 16 17 18 19 16 O 0.000000 17 O 2.566432 0.000000 18 H 2.848686 2.080245 0.000000 19 H 3.289197 3.520131 4.315018 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 3.160604 0.502385 0.047504 2 6 0 2.025713 1.301115 0.152036 3 6 0 0.743246 0.723912 0.147598 4 6 0 0.603292 -0.669364 0.049933 5 6 0 1.759349 -1.467668 -0.079399 6 6 0 3.024230 -0.887832 -0.080519 7 1 0 -0.251910 2.647903 -0.160062 8 1 0 4.152265 0.951042 0.062669 9 1 0 2.128172 2.382872 0.235990 10 6 0 -0.463542 1.617976 0.207544 11 6 0 -0.715310 -1.351870 0.126452 12 1 0 1.659888 -2.547834 -0.170442 13 1 0 3.911637 -1.511153 -0.182043 14 1 0 -0.887528 -1.669122 1.182417 15 16 0 -2.162212 -0.351960 -0.389912 16 8 0 -2.955531 -0.238644 0.842047 17 8 0 -1.459232 1.158042 -0.706155 18 1 0 -0.892613 1.688421 1.223886 19 1 0 -0.731914 -2.277879 -0.467863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3800753 0.6925652 0.5714956 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 341.3492540120 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001047 0.000706 0.000801 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782445447213E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.001654951 0.000735070 -0.000067019 2 6 0.001781461 0.001031697 0.000012478 3 6 0.000013298 -0.001360242 -0.000157165 4 6 -0.001743762 0.000277722 -0.000922715 5 6 0.001085142 0.000672986 0.000154030 6 6 -0.000011566 -0.001657908 -0.000096157 7 1 -0.000596214 0.001421013 0.000390567 8 1 0.000224157 -0.000007407 -0.000210157 9 1 -0.000174133 -0.000024454 -0.000038906 10 6 -0.000020523 -0.003512083 -0.000554064 11 6 0.002038731 -0.002547012 0.003263983 12 1 -0.000130893 -0.000031263 -0.000016015 13 1 0.000001587 0.000141943 0.000243199 14 1 -0.000451872 0.000605449 -0.000157670 15 16 0.003069224 -0.004857688 0.000921111 16 8 -0.000428673 -0.000170071 -0.002241511 17 8 -0.001425517 0.006873128 -0.000198562 18 1 -0.000152372 0.000679556 0.001445147 19 1 -0.001423125 0.001729564 -0.001770575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873128 RMS 0.001644793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488738 RMS 0.000805900 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 22 23 DE= -9.70D-05 DEPred=-7.73D-06 R= 1.25D+01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.5031D+00 4.7726D-01 Trust test= 1.25D+01 RLast= 1.59D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00620 0.00777 0.01443 0.01506 Eigenvalues --- 0.01988 0.02012 0.02137 0.02178 0.02210 Eigenvalues --- 0.02291 0.04098 0.06348 0.06930 0.07089 Eigenvalues --- 0.07809 0.10117 0.11871 0.11999 0.12615 Eigenvalues --- 0.13707 0.15860 0.15994 0.16006 0.16049 Eigenvalues --- 0.17313 0.20713 0.22002 0.22560 0.22986 Eigenvalues --- 0.24442 0.25472 0.27775 0.32882 0.33562 Eigenvalues --- 0.33685 0.33725 0.33777 0.33991 0.35734 Eigenvalues --- 0.37377 0.38684 0.39663 0.42454 0.43260 Eigenvalues --- 0.45916 0.48138 0.48922 0.53408 0.55387 Eigenvalues --- 2.54366 Eigenvalue 1 is 7.09D-05 Eigenvector: D44 D42 D45 D43 D40 1 0.30887 0.30401 0.30105 0.29619 0.29356 D41 D27 D30 D29 D32 1 0.28574 -0.24051 -0.23586 -0.23490 -0.23025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.76714060D-04. DidBck=F Rises=F En-DIIS coefs: 0.95514 0.00000 0.00000 0.00000 0.04486 Iteration 1 RMS(Cart)= 0.12225757 RMS(Int)= 0.37787383 Iteration 2 RMS(Cart)= 0.13173791 RMS(Int)= 0.29611016 Iteration 3 RMS(Cart)= 0.12980342 RMS(Int)= 0.21948594 Iteration 4 RMS(Cart)= 0.11198869 RMS(Int)= 0.15009954 Iteration 5 RMS(Cart)= 0.10339271 RMS(Int)= 0.09208271 Iteration 6 RMS(Cart)= 0.08119215 RMS(Int)= 0.06059427 Iteration 7 RMS(Cart)= 0.02447428 RMS(Int)= 0.05720439 Iteration 8 RMS(Cart)= 0.00322601 RMS(Int)= 0.05727512 Iteration 9 RMS(Cart)= 0.00067748 RMS(Int)= 0.05731109 Iteration 10 RMS(Cart)= 0.00021691 RMS(Int)= 0.05732368 Iteration 11 RMS(Cart)= 0.00007128 RMS(Int)= 0.05732801 Iteration 12 RMS(Cart)= 0.00002401 RMS(Int)= 0.05732948 Iteration 13 RMS(Cart)= 0.00000808 RMS(Int)= 0.05732997 Iteration 14 RMS(Cart)= 0.00000272 RMS(Int)= 0.05733014 Iteration 15 RMS(Cart)= 0.00000092 RMS(Int)= 0.05733019 Iteration 1 RMS(Cart)= 0.12256424 RMS(Int)= 0.33174088 Iteration 2 RMS(Cart)= 0.13151159 RMS(Int)= 0.25077099 Iteration 3 RMS(Cart)= 0.12210809 RMS(Int)= 0.17589963 Iteration 4 RMS(Cart)= 0.10883810 RMS(Int)= 0.10845593 Iteration 5 RMS(Cart)= 0.09787885 RMS(Int)= 0.05871284 Iteration 6 RMS(Cart)= 0.04320382 RMS(Int)= 0.04566825 Iteration 7 RMS(Cart)= 0.00351886 RMS(Int)= 0.04562008 Iteration 8 RMS(Cart)= 0.00044351 RMS(Int)= 0.04563071 Iteration 9 RMS(Cart)= 0.00013223 RMS(Int)= 0.04563458 Iteration 10 RMS(Cart)= 0.00004269 RMS(Int)= 0.04563593 Iteration 11 RMS(Cart)= 0.00001448 RMS(Int)= 0.04563639 Iteration 12 RMS(Cart)= 0.00000490 RMS(Int)= 0.04563655 Iteration 13 RMS(Cart)= 0.00000166 RMS(Int)= 0.04563660 Iteration 14 RMS(Cart)= 0.00000056 RMS(Int)= 0.04563662 ITry= 2 IFail=0 DXMaxC= 3.15D+00 DCOld= 3.45D+00 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12296816 RMS(Int)= 0.28565487 Iteration 2 RMS(Cart)= 0.13130081 RMS(Int)= 0.20575041 Iteration 3 RMS(Cart)= 0.11424420 RMS(Int)= 0.13261112 Iteration 4 RMS(Cart)= 0.10669502 RMS(Int)= 0.06878834 Iteration 5 RMS(Cart)= 0.06801112 RMS(Int)= 0.03689587 Iteration 6 RMS(Cart)= 0.01014627 RMS(Int)= 0.03550954 Iteration 7 RMS(Cart)= 0.00032574 RMS(Int)= 0.03550863 Iteration 8 RMS(Cart)= 0.00001153 RMS(Int)= 0.03550863 Iteration 9 RMS(Cart)= 0.00000059 RMS(Int)= 0.03550863 ITry= 3 IFail=0 DXMaxC= 2.82D+00 DCOld= 3.15D+00 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62996 0.00101 0.00018 -0.00285 0.00611 2.63607 R2 2.65080 -0.00090 -0.00022 0.00457 0.01740 2.66821 R3 2.05704 -0.00011 -0.00002 0.00045 0.00034 2.05738 R4 2.65767 -0.00113 -0.00014 -0.00598 -0.01085 2.64682 R5 2.05949 -0.00007 0.00000 -0.00137 -0.00110 2.05839 R6 2.65259 0.00024 0.00011 0.01186 -0.00988 2.64271 R7 2.84043 -0.00037 -0.00004 -0.00056 0.01999 2.86042 R8 2.66611 -0.00052 -0.00011 -0.00518 -0.01257 2.65354 R9 2.80952 0.00044 0.00025 -0.02655 -0.04259 2.76693 R10 2.62946 0.00086 0.00017 -0.00330 0.00347 2.63293 R11 2.05706 0.00004 0.00001 -0.00115 -0.00091 2.05615 R12 2.05826 -0.00005 -0.00002 0.00132 0.00104 2.05931 R13 2.10488 -0.00159 -0.00028 -0.01511 -0.01236 2.09252 R14 2.69760 0.00173 0.00018 0.00008 0.03572 2.73332 R15 2.08900 0.00146 0.00032 -0.00342 -0.00242 2.08658 R16 2.10886 0.00013 -0.00019 0.00875 0.00681 2.11567 R17 3.46391 0.00101 -0.00044 0.06114 0.01517 3.47909 R18 2.07954 0.00285 0.00072 -0.02131 -0.01633 2.06321 R19 2.77727 -0.00215 -0.00032 0.01383 0.01075 2.78802 R20 3.20380 -0.00549 -0.00072 -0.04115 -0.02273 3.18107 A1 2.09021 -0.00002 -0.00005 0.00857 0.01143 2.10163 A2 2.10052 -0.00015 -0.00013 0.00217 -0.00069 2.09982 A3 2.09246 0.00017 0.00017 -0.01075 -0.01075 2.08171 A4 2.10346 0.00002 0.00011 -0.01553 -0.02737 2.07609 A5 2.09299 -0.00018 -0.00021 0.01383 0.01836 2.11136 A6 2.08673 0.00016 0.00010 0.00170 0.00900 2.09573 A7 2.09268 0.00012 -0.00004 0.00702 0.01181 2.10449 A8 2.08046 0.00018 -0.00050 0.07008 0.11838 2.19883 A9 2.10962 -0.00030 0.00056 -0.07873 -0.13315 1.97647 A10 2.07866 0.00003 -0.00008 0.00796 0.02770 2.10637 A11 2.14184 -0.00061 0.00062 -0.10448 -0.18314 1.95870 A12 2.06202 0.00058 -0.00052 0.09613 0.15575 2.21777 A13 2.10500 -0.00005 0.00013 -0.01607 -0.03271 2.07229 A14 2.08780 0.00016 0.00006 -0.00053 0.00961 2.09740 A15 2.09035 -0.00011 -0.00019 0.01667 0.02313 2.11349 A16 2.09589 -0.00010 -0.00006 0.00855 0.00915 2.10504 A17 2.09032 0.00017 0.00016 -0.01140 -0.01017 2.08015 A18 2.09697 -0.00007 -0.00010 0.00284 0.00099 2.09796 A19 1.96524 -0.00007 0.00014 0.01287 0.03270 1.99794 A20 1.92072 -0.00027 0.00050 -0.05669 -0.05607 1.86465 A21 1.96730 -0.00019 -0.00055 0.01490 -0.00569 1.96162 A22 1.79179 0.00024 -0.00007 0.01263 0.02706 1.81886 A23 1.89468 0.00025 0.00025 0.01360 0.01009 1.90477 A24 1.91588 0.00010 -0.00023 0.00271 -0.00726 1.90862 A25 1.89239 0.00049 0.00041 0.03671 0.04305 1.93544 A26 2.02102 0.00010 0.00082 -0.11360 -0.21925 1.80177 A27 1.95183 -0.00059 -0.00120 0.08576 0.12231 2.07414 A28 1.87530 0.00034 0.00034 0.01658 0.01906 1.89436 A29 1.84365 -0.00024 0.00002 -0.04181 -0.04875 1.79490 A30 1.87023 -0.00010 -0.00042 0.01865 0.09072 1.96095 A31 1.80494 0.00070 0.00112 -0.08993 -0.02517 1.77977 A32 1.78349 -0.00017 -0.00064 0.05361 -0.14245 1.64104 A33 1.88758 0.00011 0.00011 0.06290 0.09524 1.98283 A34 2.04518 0.00116 -0.00027 0.14999 0.01562 2.06080 D1 0.01431 0.00000 -0.00025 0.00786 0.01077 0.02508 D2 -3.12499 -0.00006 -0.00032 0.00553 0.01114 -3.11385 D3 -3.12936 -0.00004 -0.00031 0.00785 0.00630 -3.12306 D4 0.01453 -0.00010 -0.00038 0.00552 0.00667 0.02120 D5 -0.01957 0.00010 0.00044 0.00864 0.00557 -0.01400 D6 3.12064 0.00012 0.00057 0.00301 -0.00096 3.11968 D7 3.12408 0.00014 0.00050 0.00864 0.00998 3.13406 D8 -0.01889 0.00015 0.00063 0.00301 0.00345 -0.01544 D9 0.01064 -0.00015 -0.00027 -0.02441 -0.02061 -0.00997 D10 -3.09989 -0.00017 -0.00127 0.03636 0.04298 -3.05692 D11 -3.13324 -0.00009 -0.00020 -0.02207 -0.02096 3.12898 D12 0.03941 -0.00010 -0.00120 0.03870 0.04262 0.08203 D13 -0.02993 0.00021 0.00060 0.02371 0.01334 -0.01659 D14 3.07173 0.00037 0.00149 0.01419 0.02694 3.09867 D15 3.08008 0.00023 0.00160 -0.03537 -0.03839 3.04169 D16 -0.10145 0.00040 0.00250 -0.04489 -0.02480 -0.12625 D17 0.40966 0.00016 0.00384 -0.50502 -0.40155 0.00810 D18 2.39706 0.00025 0.00415 -0.51693 -0.38518 2.01188 D19 -1.74111 0.00004 0.00383 -0.54457 -0.43672 -2.17783 D20 -2.70057 0.00014 0.00284 -0.44525 -0.34426 -3.04483 D21 -0.71316 0.00022 0.00315 -0.45716 -0.32788 -1.04105 D22 1.43186 0.00002 0.00283 -0.48480 -0.37943 1.05243 D23 0.02481 -0.00011 -0.00041 -0.00751 0.00275 0.02757 D24 -3.12604 -0.00005 -0.00034 0.00165 0.00796 -3.11808 D25 -3.07868 -0.00024 -0.00128 0.00609 -0.00479 -3.08347 D26 0.05366 -0.00018 -0.00121 0.01525 0.00041 0.05407 D27 -1.64715 -0.00045 -0.01100 1.07434 0.84276 -0.80439 D28 0.46119 0.00044 -0.00965 1.04706 0.76013 1.22131 D29 2.61025 -0.00011 -0.01059 1.05426 0.79511 -2.87783 D30 1.45487 -0.00029 -0.01010 1.06305 0.85394 2.30882 D31 -2.71998 0.00059 -0.00875 1.03576 0.77131 -1.94867 D32 -0.57092 0.00004 -0.00970 1.04297 0.80629 0.23538 D33 -0.00009 -0.00004 -0.00011 -0.00896 -0.01229 -0.01238 D34 -3.14029 -0.00006 -0.00024 -0.00329 -0.00569 3.13720 D35 -3.13241 -0.00011 -0.00018 -0.01804 -0.01747 3.13330 D36 0.01057 -0.00012 -0.00030 -0.01237 -0.01087 -0.00030 D37 1.14386 0.00061 -0.00025 -0.12857 -0.14859 0.99527 D38 -3.04346 0.00053 0.00012 -0.13332 -0.12313 3.11659 D39 -1.03107 0.00097 0.00027 -0.11030 -0.10088 -1.13196 D40 -2.02664 -0.00094 0.00992 -1.41503 -1.08309 -3.10973 D41 -0.06697 -0.00065 0.01018 -1.35831 -1.03266 -1.09963 D42 0.09088 0.00001 0.01129 -1.43022 -1.14588 -1.05500 D43 2.05055 0.00030 0.01155 -1.37350 -1.09545 0.95510 D44 2.06519 -0.00015 0.01127 -1.46162 -1.14730 0.91789 D45 -2.25832 0.00014 0.01153 -1.40490 -1.09687 2.92799 D46 -0.72377 0.00018 -0.00593 0.96060 0.74940 0.02563 D47 1.17338 0.00092 -0.00493 0.90496 0.68371 1.85709 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 2.824545 0.001800 NO RMS Displacement 0.510098 0.001200 NO Predicted change in Energy=-1.158866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401492 -1.531064 -0.239911 2 6 0 -3.065475 -1.521450 0.161152 3 6 0 -2.415826 -0.291549 0.325742 4 6 0 -3.091232 0.908199 0.080537 5 6 0 -4.426445 0.902991 -0.354131 6 6 0 -5.077033 -0.319827 -0.504794 7 1 0 -0.374562 -1.036210 0.755593 8 1 0 -4.932981 -2.473874 -0.357943 9 1 0 -2.528113 -2.451306 0.343053 10 6 0 -0.950857 -0.096291 0.652737 11 6 0 -2.259932 2.079698 0.364095 12 1 0 -4.937085 1.840720 -0.563426 13 1 0 -6.114484 -0.351617 -0.836780 14 1 0 -1.735923 1.968905 1.347236 15 16 0 -1.000737 2.037864 -0.978348 16 8 0 -0.154732 3.198452 -0.640730 17 8 0 -0.351933 0.564700 -0.485896 18 1 0 -0.800070 0.521360 1.555490 19 1 0 -2.739384 3.056523 0.453419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394950 0.000000 3 C 2.408159 1.400639 0.000000 4 C 2.787378 2.431123 1.398462 0.000000 5 C 2.436862 2.827662 2.435517 1.404193 0.000000 6 C 1.411954 2.435929 2.787941 2.407087 1.393287 7 H 4.177568 2.798183 2.214961 3.408333 4.627067 8 H 1.088716 2.159665 3.400888 3.875916 3.414647 9 H 2.167081 1.089256 2.162743 3.416474 3.916764 10 C 3.842171 2.596987 1.513667 2.432616 3.753940 11 C 4.241310 3.695721 2.376675 1.464198 2.567931 12 H 3.429352 3.915626 3.419640 2.165977 1.088068 13 H 2.163722 3.414797 3.877517 3.401273 2.157885 14 H 4.676973 3.918811 2.572036 2.136934 3.357042 15 S 4.984744 4.269697 3.021472 2.601451 3.662385 16 O 6.368983 5.602938 4.269276 3.793220 4.857861 17 O 4.566363 3.483390 2.377304 2.818262 4.090655 18 H 4.517316 3.353998 2.187182 2.752191 4.116174 19 H 4.928414 4.598868 3.366092 2.208650 2.852370 6 7 8 9 10 6 C 0.000000 7 H 4.920876 0.000000 8 H 2.163847 4.907752 0.000000 9 H 3.429146 2.609687 2.505054 0.000000 10 C 4.291291 1.107314 4.746756 2.851269 0.000000 11 C 3.801151 3.662892 5.329310 4.538982 2.555762 12 H 2.165869 5.552762 4.319486 5.004632 4.595768 13 H 1.089738 5.995918 2.475724 4.320042 5.380232 14 H 4.453238 3.351726 5.732984 4.601545 2.315965 15 S 4.732775 3.584491 6.016912 4.922562 2.686549 16 O 6.051927 4.464349 7.422056 6.206491 3.627975 17 O 4.807216 2.026011 5.498664 3.810408 1.446411 18 H 4.821284 1.801920 5.451019 3.645939 1.104170 19 H 4.216933 4.736471 6.004621 5.512984 3.630261 11 12 13 14 15 11 C 0.000000 12 H 2.843335 0.000000 13 H 4.712851 2.503464 0.000000 14 H 1.119566 3.730215 5.415399 0.000000 15 S 1.841053 3.963062 5.646244 2.439999 0.000000 16 O 2.587113 4.971953 6.939746 2.822049 1.475356 17 O 2.580342 4.760027 5.845490 2.692135 1.683350 18 H 2.445207 4.831709 5.893050 1.736254 2.959795 19 H 1.091806 2.709621 4.967025 1.728801 2.471946 16 17 18 19 16 O 0.000000 17 O 2.645658 0.000000 18 H 3.522310 2.090445 0.000000 19 H 2.810290 3.576509 3.376766 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 3.087225 0.305311 -0.342344 2 6 0 2.086797 1.236266 -0.062425 3 6 0 0.818689 0.776148 0.314380 4 6 0 0.554972 -0.594715 0.397333 5 6 0 1.549353 -1.535899 0.085664 6 6 0 2.814767 -1.078515 -0.275967 7 1 0 -0.241178 2.719327 0.396802 8 1 0 4.085667 0.638563 -0.620480 9 1 0 2.279886 2.305757 -0.135796 10 6 0 -0.404599 1.635257 0.552468 11 6 0 -0.806145 -0.869756 0.861646 12 1 0 1.328601 -2.600334 0.131911 13 1 0 3.605488 -1.788013 -0.518667 14 1 0 -1.061103 -0.236044 1.748682 15 16 0 -1.851179 -0.337723 -0.557622 16 8 0 -3.212420 -0.583317 -0.044416 17 8 0 -1.373814 1.273470 -0.458392 18 1 0 -0.842619 1.475296 1.553338 19 1 0 -1.052362 -1.876805 1.204090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3235180 0.7265310 0.6052509 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 343.3850878655 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.020938 0.009370 0.016540 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.631698453651E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-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 -0.003735783 0.005788448 -0.001175384 2 6 0.002595502 0.001935074 0.001240898 3 6 0.008278725 -0.013638885 0.000042695 4 6 -0.016571658 0.000646839 0.005394783 5 6 0.002518608 0.001274821 0.001569766 6 6 0.002869888 -0.006988796 0.000150121 7 1 -0.000404167 0.001394566 -0.002562510 8 1 0.000501945 0.000102752 -0.000038090 9 1 -0.000798391 0.000134236 -0.000119280 10 6 0.002104649 -0.015628031 -0.008374729 11 6 -0.004281144 0.018614740 -0.003613172 12 1 -0.000199217 -0.000591602 0.000475725 13 1 0.000289025 0.000310380 0.000335016 14 1 -0.001878673 0.005912386 0.001321652 15 16 0.007805647 0.020457559 0.006190509 16 8 -0.002437360 -0.011633574 -0.005151713 17 8 0.006447914 -0.009382405 0.004468936 18 1 0.001881709 -0.000845744 0.003593530 19 1 -0.004987221 0.002137238 -0.003748753 ------------------------------------------------------------------- Cartesian Forces: Max 0.020457559 RMS 0.006394027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022320629 RMS 0.005061109 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 DE= 1.51D-02 DEPred=-1.16D-02 R=-1.30D+00 Trust test=-1.30D+00 RLast= 3.65D+00 DXMaxT set to 7.44D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63480. Iteration 1 RMS(Cart)= 0.15262301 RMS(Int)= 0.14624322 Iteration 2 RMS(Cart)= 0.11389960 RMS(Int)= 0.07102292 Iteration 3 RMS(Cart)= 0.07956445 RMS(Int)= 0.01376557 Iteration 4 RMS(Cart)= 0.01147523 RMS(Int)= 0.00814343 Iteration 5 RMS(Cart)= 0.00017252 RMS(Int)= 0.00814108 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00814108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63607 0.00036 -0.00388 0.00000 -0.00575 2.63032 R2 2.66821 -0.00613 -0.01105 0.00000 -0.01431 2.65389 R3 2.05738 -0.00033 -0.00021 0.00000 -0.00021 2.05716 R4 2.64682 -0.00312 0.00689 0.00000 0.00827 2.65509 R5 2.05839 -0.00053 0.00070 0.00000 0.00070 2.05909 R6 2.64271 0.02232 0.00627 0.00000 0.01060 2.65331 R7 2.86042 0.00253 -0.01269 0.00000 -0.01629 2.84413 R8 2.65354 -0.00291 0.00798 0.00000 0.00984 2.66338 R9 2.76693 0.01388 0.02704 0.00000 0.03112 2.79805 R10 2.63293 0.00114 -0.00220 0.00000 -0.00360 2.62933 R11 2.05615 -0.00051 0.00058 0.00000 0.00058 2.05673 R12 2.05931 -0.00039 -0.00066 0.00000 -0.00066 2.05864 R13 2.09252 -0.00163 0.00785 0.00000 0.00785 2.10037 R14 2.73332 0.00020 -0.02267 0.00000 -0.02953 2.70379 R15 2.08658 0.00272 0.00153 0.00000 0.00153 2.08811 R16 2.11567 -0.00030 -0.00432 0.00000 -0.00432 2.11135 R17 3.47909 0.00706 -0.00963 0.00000 -0.00371 3.47537 R18 2.06321 0.00380 0.01036 0.00000 0.01036 2.07358 R19 2.78802 -0.01173 -0.00683 0.00000 -0.00683 2.78119 R20 3.18107 0.01704 0.01443 0.00000 0.01253 3.19360 A1 2.10163 0.00228 -0.00725 0.00000 -0.00833 2.09330 A2 2.09982 -0.00150 0.00044 0.00000 0.00098 2.10080 A3 2.08171 -0.00078 0.00682 0.00000 0.00737 2.08907 A4 2.07609 0.00111 0.01737 0.00000 0.02098 2.09707 A5 2.11136 -0.00119 -0.01166 0.00000 -0.01346 2.09790 A6 2.09573 0.00008 -0.00572 0.00000 -0.00752 2.08822 A7 2.10449 -0.00321 -0.00750 0.00000 -0.00916 2.09533 A8 2.19883 -0.00451 -0.07515 0.00000 -0.09009 2.10875 A9 1.97647 0.00753 0.08453 0.00000 0.10151 2.07798 A10 2.10637 -0.00320 -0.01759 0.00000 -0.02236 2.08401 A11 1.95870 0.00596 0.11626 0.00000 0.13943 2.09813 A12 2.21777 -0.00266 -0.09887 0.00000 -0.11736 2.10041 A13 2.07229 0.00085 0.02076 0.00000 0.02536 2.09765 A14 2.09740 -0.00007 -0.00610 0.00000 -0.00839 2.08901 A15 2.11349 -0.00078 -0.01469 0.00000 -0.01698 2.09651 A16 2.10504 0.00213 -0.00581 0.00000 -0.00642 2.09863 A17 2.08015 -0.00077 0.00646 0.00000 0.00676 2.08692 A18 2.09796 -0.00136 -0.00063 0.00000 -0.00032 2.09764 A19 1.99794 0.00255 -0.02076 0.00000 -0.02685 1.97109 A20 1.86465 -0.00256 0.03560 0.00000 0.04177 1.90642 A21 1.96162 -0.00027 0.00361 0.00000 0.00696 1.96858 A22 1.81886 0.00171 -0.01718 0.00000 -0.02100 1.79786 A23 1.90477 -0.00076 -0.00641 0.00000 -0.00596 1.89881 A24 1.90862 -0.00069 0.00461 0.00000 0.00446 1.91308 A25 1.93544 -0.00124 -0.02733 0.00000 -0.03535 1.90010 A26 1.80177 -0.00494 0.13918 0.00000 0.17546 1.97722 A27 2.07414 0.00319 -0.07764 0.00000 -0.08926 1.98489 A28 1.89436 -0.00336 -0.01210 0.00000 -0.01772 1.87664 A29 1.79490 -0.00110 0.03095 0.00000 0.03584 1.83073 A30 1.96095 0.00701 -0.05759 0.00000 -0.07521 1.88574 A31 1.77977 0.00444 0.01598 0.00000 0.00601 1.78578 A32 1.64104 0.01067 0.09043 0.00000 0.13387 1.77491 A33 1.98283 0.00192 -0.06046 0.00000 -0.06691 1.91591 A34 2.06080 0.00346 -0.00991 0.00000 0.01187 2.07267 D1 0.02508 0.00080 -0.00684 0.00000 -0.00760 0.01747 D2 -3.11385 0.00112 -0.00707 0.00000 -0.00824 -3.12209 D3 -3.12306 -0.00003 -0.00400 0.00000 -0.00405 -3.12710 D4 0.02120 0.00030 -0.00424 0.00000 -0.00468 0.01652 D5 -0.01400 -0.00038 -0.00353 0.00000 -0.00323 -0.01724 D6 3.11968 -0.00066 0.00061 0.00000 0.00123 3.12091 D7 3.13406 0.00043 -0.00633 0.00000 -0.00674 3.12732 D8 -0.01544 0.00016 -0.00219 0.00000 -0.00228 -0.01772 D9 -0.00997 -0.00001 0.01308 0.00000 0.01322 0.00325 D10 -3.05692 0.00230 -0.02728 0.00000 -0.02984 -3.08676 D11 3.12898 -0.00033 0.01331 0.00000 0.01385 -3.14036 D12 0.08203 0.00198 -0.02706 0.00000 -0.02921 0.05282 D13 -0.01659 -0.00113 -0.00847 0.00000 -0.00748 -0.02406 D14 3.09867 0.00257 -0.01710 0.00000 -0.01912 3.07955 D15 3.04169 -0.00371 0.02437 0.00000 0.02517 3.06685 D16 -0.12625 -0.00001 0.01574 0.00000 0.01353 -0.11272 D17 0.00810 0.00144 0.25491 0.00000 0.25490 0.26300 D18 2.01188 0.00329 0.24451 0.00000 0.24052 2.25240 D19 -2.17783 0.00061 0.27723 0.00000 0.27898 -1.89885 D20 -3.04483 0.00406 0.21854 0.00000 0.21731 -2.82751 D21 -1.04105 0.00590 0.20814 0.00000 0.20293 -0.83812 D22 1.05243 0.00323 0.24086 0.00000 0.24139 1.29382 D23 0.02757 0.00154 -0.00175 0.00000 -0.00322 0.02435 D24 -3.11808 0.00129 -0.00505 0.00000 -0.00614 -3.12422 D25 -3.08347 -0.00289 0.00304 0.00000 0.00425 -3.07922 D26 0.05407 -0.00314 -0.00026 0.00000 0.00133 0.05540 D27 -0.80439 -0.00598 -0.53499 0.00000 -0.53542 -1.33981 D28 1.22131 -0.01311 -0.48253 0.00000 -0.47421 0.74710 D29 -2.87783 -0.00580 -0.50474 0.00000 -0.49606 2.90930 D30 2.30882 -0.00199 -0.54209 0.00000 -0.54537 1.76345 D31 -1.94867 -0.00911 -0.48963 0.00000 -0.48416 -2.43283 D32 0.23538 -0.00181 -0.51184 0.00000 -0.50601 -0.27063 D33 -0.01238 -0.00087 0.00780 0.00000 0.00859 -0.00380 D34 3.13720 -0.00059 0.00361 0.00000 0.00407 3.14126 D35 3.13330 -0.00062 0.01109 0.00000 0.01150 -3.13838 D36 -0.00030 -0.00035 0.00690 0.00000 0.00698 0.00667 D37 0.99527 -0.00522 0.09433 0.00000 0.10530 1.10057 D38 3.11659 -0.00265 0.07816 0.00000 0.08320 -3.08339 D39 -1.13196 -0.00296 0.06404 0.00000 0.06756 -1.06440 D40 -3.10973 0.00688 0.68755 0.00000 0.68468 -2.42505 D41 -1.09963 0.01251 0.65554 0.00000 0.65560 -0.44403 D42 -1.05500 0.00149 0.72741 0.00000 0.73024 -0.32477 D43 0.95510 0.00713 0.69540 0.00000 0.70116 1.65626 D44 0.91789 0.00196 0.72831 0.00000 0.72480 1.64269 D45 2.92799 0.00759 0.69630 0.00000 0.69572 -2.65947 D46 0.02563 -0.00145 -0.47572 0.00000 -0.47634 -0.45071 D47 1.85709 0.00886 -0.43402 0.00000 -0.42609 1.43099 Item Value Threshold Converged? Maximum Force 0.022321 0.000450 NO RMS Force 0.005061 0.000300 NO Maximum Displacement 1.845216 0.001800 NO RMS Displacement 0.338728 0.001200 NO Predicted change in Energy=-1.653453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408261 -1.539278 -0.095685 2 6 0 -3.045330 -1.500090 0.184123 3 6 0 -2.368118 -0.269699 0.223927 4 6 0 -3.065924 0.925069 -0.014828 5 6 0 -4.440433 0.874054 -0.322295 6 6 0 -5.104094 -0.348283 -0.359561 7 1 0 -0.385360 -1.199300 0.317662 8 1 0 -4.939187 -2.489454 -0.114130 9 1 0 -2.497502 -2.423145 0.371562 10 6 0 -0.882002 -0.214554 0.455425 11 6 0 -2.373727 2.228621 0.103396 12 1 0 -4.982285 1.796114 -0.524182 13 1 0 -6.166580 -0.387678 -0.596916 14 1 0 -2.258931 2.479873 1.185987 15 16 0 -0.694547 2.230821 -0.646668 16 8 0 0.087133 2.998889 0.335716 17 8 0 -0.277125 0.595667 -0.556906 18 1 0 -0.618589 0.180508 1.453184 19 1 0 -2.937435 3.068089 -0.322718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391908 0.000000 3 C 2.424080 1.405014 0.000000 4 C 2.807385 2.433393 1.404069 0.000000 5 C 2.424162 2.799881 2.429202 1.409401 0.000000 6 C 1.404380 2.420900 2.798606 2.427838 1.391382 7 H 4.058346 2.680252 2.191865 3.436410 4.599126 8 H 1.088603 2.157426 3.413501 3.895887 3.406652 9 H 2.156511 1.089624 2.162375 3.418031 3.889466 10 C 3.806983 2.531047 1.505049 2.507866 3.801624 11 C 4.286727 3.789572 2.501233 1.480663 2.507456 12 H 3.411445 3.888246 3.414839 2.165779 1.088373 13 H 2.160811 3.404362 3.887932 3.417044 2.155683 14 H 4.734542 4.178788 2.915070 2.123821 3.100407 15 S 5.320611 4.487326 3.132312 2.779864 3.997211 16 O 6.402315 5.484170 4.089551 3.790170 5.044478 17 O 4.673008 3.550252 2.393911 2.860027 4.179195 18 H 4.440526 3.213098 2.185089 2.949387 4.270811 19 H 4.841767 4.597476 3.429835 2.168834 2.659472 6 7 8 9 10 6 C 0.000000 7 H 4.842448 0.000000 8 H 2.161490 4.752713 0.000000 9 H 3.410853 2.441689 2.490406 0.000000 10 C 4.302109 1.111466 4.686183 2.737654 0.000000 11 C 3.782812 3.968647 5.374861 4.661134 2.884142 12 H 2.154154 5.550939 4.305356 4.977817 4.670624 13 H 1.089388 5.909119 2.481338 4.306183 5.391118 14 H 4.299086 4.219072 5.793815 4.975922 3.112811 15 S 5.116475 3.576487 6.370366 5.093805 2.688793 16 O 6.215771 4.224733 7.455747 6.006670 3.358536 17 O 4.922359 1.999623 5.607927 3.860745 1.430786 18 H 4.866767 1.802131 5.315330 3.388101 1.104982 19 H 4.045660 5.013360 5.910736 5.552407 3.950449 11 12 13 14 15 11 C 0.000000 12 H 2.717625 0.000000 13 H 4.660600 2.485316 0.000000 14 H 1.117278 3.287683 5.164428 0.000000 15 S 1.839089 4.311458 6.066478 2.422385 0.000000 16 O 2.589038 5.280633 7.172696 2.548795 1.471744 17 O 2.738299 4.855994 5.971118 3.242756 1.689978 18 H 3.016158 5.055888 5.941881 2.837111 2.935802 19 H 1.097290 2.416592 4.737603 1.755721 2.415886 16 17 18 19 16 O 0.000000 17 O 2.589388 0.000000 18 H 3.112885 2.080725 0.000000 19 H 3.096181 3.639362 4.107189 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 3.167368 0.450593 -0.083817 2 6 0 2.066566 1.280714 0.107341 3 6 0 0.780150 0.729584 0.231653 4 6 0 0.601959 -0.661640 0.167228 5 6 0 1.718823 -1.492923 -0.051850 6 6 0 2.989618 -0.939590 -0.173696 7 1 0 -0.223424 2.673387 0.094755 8 1 0 4.167251 0.872916 -0.167092 9 1 0 2.197360 2.361202 0.159493 10 6 0 -0.428579 1.615842 0.368372 11 6 0 -0.740018 -1.251425 0.376073 12 1 0 1.583729 -2.570800 -0.118840 13 1 0 3.852926 -1.582158 -0.342725 14 1 0 -0.971472 -1.244800 1.469094 15 16 0 -2.081008 -0.328419 -0.479528 16 8 0 -3.157277 -0.335995 0.524274 17 8 0 -1.413848 1.220306 -0.590765 18 1 0 -0.866495 1.589046 1.382520 19 1 0 -0.810067 -2.305507 0.079343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4178163 0.6894994 0.5684564 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 341.1244286053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002972 0.004615 0.006081 Ang= -0.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.027776 -0.005747 -0.010152 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786263944698E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 -0.002472636 0.001444879 -0.000312324 2 6 0.002589967 0.001516384 0.000479135 3 6 0.001848731 -0.002506276 -0.000570667 4 6 -0.003559878 0.000284147 -0.001372036 5 6 0.002064800 0.001370269 0.000365925 6 6 0.000149383 -0.002870943 -0.000105962 7 1 -0.000268254 0.001143918 -0.000097681 8 1 0.000320653 -0.000074411 -0.000169939 9 1 -0.000292102 -0.000059637 -0.000067538 10 6 -0.001078477 -0.002839325 0.000157387 11 6 0.003144605 -0.002050789 0.004455048 12 1 -0.000199616 -0.000152860 0.000072236 13 1 0.000009379 0.000258723 0.000234447 14 1 -0.000827442 0.001212757 -0.000596931 15 16 0.004063583 0.000470031 0.002823495 16 8 -0.001903639 -0.003440636 -0.004107595 17 8 -0.001292930 0.004192711 -0.000284595 18 1 -0.000195117 0.000208317 0.001014803 19 1 -0.002101012 0.001892741 -0.001917209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455048 RMS 0.001842086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005548461 RMS 0.000973810 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 Update second derivatives using D2CorX and points 23 25 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00641 0.00770 0.01451 0.01554 Eigenvalues --- 0.01987 0.02013 0.02138 0.02177 0.02210 Eigenvalues --- 0.02292 0.04130 0.06337 0.06830 0.07398 Eigenvalues --- 0.07874 0.09812 0.11772 0.11834 0.12594 Eigenvalues --- 0.13470 0.15866 0.15994 0.16009 0.16049 Eigenvalues --- 0.17172 0.19838 0.22002 0.22562 0.22913 Eigenvalues --- 0.24367 0.25121 0.27638 0.32662 0.33634 Eigenvalues --- 0.33687 0.33723 0.33771 0.34384 0.35782 Eigenvalues --- 0.37301 0.38671 0.39577 0.42476 0.43349 Eigenvalues --- 0.45764 0.47932 0.48918 0.52826 0.55285 Eigenvalues --- 2.53795 RFO step: Lambda=-6.06056960D-04 EMin= 6.56064493D-04 Quartic linear search produced a step of -0.18922. Iteration 1 RMS(Cart)= 0.03535383 RMS(Int)= 0.00120338 Iteration 2 RMS(Cart)= 0.00097686 RMS(Int)= 0.00074038 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00074038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 0.00139 -0.00007 0.00517 0.00494 2.63527 R2 2.65389 -0.00162 -0.00058 -0.00568 -0.00654 2.64735 R3 2.05716 -0.00009 -0.00002 -0.00026 -0.00029 2.05688 R4 2.65509 -0.00171 0.00049 -0.00561 -0.00501 2.65008 R5 2.05909 -0.00011 0.00008 -0.00036 -0.00028 2.05881 R6 2.65331 0.00173 -0.00014 0.00791 0.00802 2.66132 R7 2.84413 -0.00161 -0.00070 -0.00409 -0.00521 2.83892 R8 2.66338 -0.00128 0.00052 -0.00563 -0.00496 2.65843 R9 2.79805 0.00160 0.00217 0.00467 0.00721 2.80525 R10 2.62933 0.00137 0.00002 0.00488 0.00479 2.63412 R11 2.05673 -0.00004 0.00006 -0.00010 -0.00004 2.05669 R12 2.05864 -0.00007 -0.00007 -0.00003 -0.00010 2.05854 R13 2.10037 -0.00112 0.00085 -0.01019 -0.00934 2.09103 R14 2.70379 0.00093 -0.00117 0.00352 0.00172 2.70552 R15 2.08811 0.00094 0.00017 0.00721 0.00738 2.09549 R16 2.11135 -0.00039 -0.00047 -0.00576 -0.00623 2.10512 R17 3.47537 0.00140 -0.00217 0.00245 0.00092 3.47629 R18 2.07358 0.00327 0.00113 0.01618 0.01731 2.09089 R19 2.78119 -0.00555 -0.00074 -0.00539 -0.00614 2.77506 R20 3.19360 -0.00317 0.00193 -0.02811 -0.02626 3.16734 A1 2.09330 0.00009 -0.00059 0.00036 -0.00035 2.09295 A2 2.10080 -0.00032 -0.00005 -0.00337 -0.00336 2.09744 A3 2.08907 0.00023 0.00064 0.00300 0.00370 2.09278 A4 2.09707 0.00005 0.00121 -0.00036 0.00111 2.09818 A5 2.09790 -0.00032 -0.00093 -0.00340 -0.00446 2.09344 A6 2.08822 0.00027 -0.00028 0.00376 0.00335 2.09156 A7 2.09533 -0.00005 -0.00050 0.00041 -0.00021 2.09512 A8 2.10875 -0.00017 -0.00535 0.00118 -0.00536 2.10339 A9 2.07798 0.00022 0.00599 -0.00101 0.00619 2.08416 A10 2.08401 -0.00007 -0.00101 -0.00079 -0.00225 2.08176 A11 2.09813 -0.00028 0.00827 -0.00377 0.00642 2.10455 A12 2.10041 0.00036 -0.00726 0.00507 -0.00377 2.09664 A13 2.09765 -0.00002 0.00139 0.00034 0.00210 2.09975 A14 2.08901 0.00025 -0.00023 0.00169 0.00127 2.09029 A15 2.09651 -0.00023 -0.00116 -0.00202 -0.00337 2.09313 A16 2.09863 0.00000 -0.00052 0.00046 -0.00013 2.09850 A17 2.08692 0.00024 0.00064 0.00241 0.00308 2.09000 A18 2.09764 -0.00024 -0.00013 -0.00286 -0.00295 2.09468 A19 1.97109 0.00021 -0.00111 0.00742 0.00584 1.97693 A20 1.90642 -0.00104 0.00271 -0.00248 0.00069 1.90711 A21 1.96858 0.00009 -0.00024 -0.00973 -0.00972 1.95886 A22 1.79786 0.00016 -0.00115 -0.00203 -0.00348 1.79438 A23 1.89881 0.00003 -0.00078 0.00954 0.00881 1.90762 A24 1.91308 0.00058 0.00053 -0.00221 -0.00172 1.91136 A25 1.90010 0.00101 -0.00146 0.02267 0.02007 1.92017 A26 1.97722 -0.00111 0.00829 -0.00200 0.00929 1.98652 A27 1.98489 -0.00060 -0.00625 -0.01738 -0.02464 1.96025 A28 1.87664 0.00083 -0.00025 0.01696 0.01576 1.89240 A29 1.83073 -0.00039 0.00244 -0.00843 -0.00539 1.82534 A30 1.88574 0.00039 -0.00293 -0.01028 -0.01484 1.87090 A31 1.78578 0.00143 0.00363 0.01362 0.01636 1.80214 A32 1.77491 -0.00019 0.00162 -0.00242 0.00338 1.77829 A33 1.91591 -0.00072 -0.00536 0.00961 0.00348 1.91940 A34 2.07267 0.00180 -0.00520 0.02509 0.02202 2.09469 D1 0.01747 0.00001 -0.00060 -0.00500 -0.00565 0.01182 D2 -3.12209 -0.00003 -0.00055 -0.00639 -0.00703 -3.12912 D3 -3.12710 -0.00005 -0.00043 -0.00704 -0.00746 -3.13456 D4 0.01652 -0.00010 -0.00038 -0.00843 -0.00883 0.00769 D5 -0.01724 0.00004 -0.00044 0.01138 0.01097 -0.00627 D6 3.12091 0.00010 -0.00005 0.01567 0.01568 3.13659 D7 3.12732 0.00011 -0.00061 0.01342 0.01278 3.14010 D8 -0.01772 0.00017 -0.00022 0.01771 0.01750 -0.00022 D9 0.00325 -0.00009 0.00140 -0.00936 -0.00798 -0.00472 D10 -3.08676 -0.00014 -0.00249 -0.02241 -0.02507 -3.11183 D11 -3.14036 -0.00005 0.00135 -0.00798 -0.00661 3.13622 D12 0.05282 -0.00010 -0.00254 -0.02103 -0.02371 0.02911 D13 -0.02406 0.00012 -0.00111 0.01724 0.01622 -0.00785 D14 3.07955 0.00035 -0.00148 0.03267 0.03105 3.11060 D15 3.06685 0.00015 0.00250 0.03011 0.03279 3.09964 D16 -0.11272 0.00039 0.00213 0.04555 0.04762 -0.06510 D17 0.26300 0.00044 0.02775 -0.00788 0.01988 0.28288 D18 2.25240 0.00012 0.02737 -0.00767 0.01938 2.27178 D19 -1.89885 0.00017 0.02985 -0.01885 0.01116 -1.88769 D20 -2.82751 0.00040 0.02402 -0.02084 0.00307 -2.82444 D21 -0.83812 0.00008 0.02364 -0.02063 0.00257 -0.83555 D22 1.29382 0.00013 0.02612 -0.03181 -0.00564 1.28817 D23 0.02435 -0.00006 0.00009 -0.01090 -0.01094 0.01340 D24 -3.12422 -0.00005 -0.00034 -0.00995 -0.01039 -3.13461 D25 -3.07922 -0.00029 0.00010 -0.02616 -0.02593 -3.10515 D26 0.05540 -0.00027 -0.00033 -0.02522 -0.02538 0.03002 D27 -1.33981 -0.00065 -0.05815 -0.04044 -0.09879 -1.43860 D28 0.74710 0.00039 -0.05410 -0.00470 -0.05799 0.68911 D29 2.90930 -0.00048 -0.05659 -0.03449 -0.09022 2.81907 D30 1.76345 -0.00042 -0.05839 -0.02499 -0.08380 1.67965 D31 -2.43283 0.00062 -0.05433 0.01075 -0.04300 -2.47583 D32 -0.27063 -0.00025 -0.05682 -0.01903 -0.07523 -0.34587 D33 -0.00380 -0.00002 0.00070 -0.00340 -0.00262 -0.00642 D34 3.14126 -0.00008 0.00031 -0.00772 -0.00736 3.13390 D35 -3.13838 -0.00004 0.00113 -0.00436 -0.00319 -3.14157 D36 0.00667 -0.00010 0.00074 -0.00869 -0.00793 -0.00126 D37 1.10057 0.00053 0.00819 -0.03200 -0.02294 1.07763 D38 -3.08339 0.00037 0.00756 -0.02567 -0.01772 -3.10111 D39 -1.06440 0.00073 0.00631 -0.01672 -0.01014 -1.07454 D40 -2.42505 -0.00044 0.07539 -0.05988 0.01511 -2.40994 D41 -0.44403 -0.00081 0.07135 -0.04599 0.02538 -0.41865 D42 -0.32477 0.00071 0.07865 -0.02114 0.05782 -0.26695 D43 1.65626 0.00034 0.07461 -0.00726 0.06809 1.72435 D44 1.64269 0.00086 0.07995 -0.02757 0.05196 1.69465 D45 -2.65947 0.00049 0.07591 -0.01368 0.06223 -2.59724 D46 -0.45071 0.00023 -0.05167 0.05892 0.00713 -0.44358 D47 1.43099 0.00151 -0.04875 0.07621 0.02810 1.45910 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.179646 0.001800 NO RMS Displacement 0.035341 0.001200 NO Predicted change in Energy=-3.689208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406907 -1.540865 -0.106586 2 6 0 -3.038812 -1.503468 0.161023 3 6 0 -2.363494 -0.275597 0.214818 4 6 0 -3.065009 0.925191 -0.007266 5 6 0 -4.441873 0.875086 -0.291448 6 6 0 -5.106712 -0.349237 -0.336519 7 1 0 -0.383007 -1.204712 0.310363 8 1 0 -4.931656 -2.493825 -0.141702 9 1 0 -2.491857 -2.430715 0.328380 10 6 0 -0.882851 -0.229664 0.464750 11 6 0 -2.370463 2.233884 0.085474 12 1 0 -4.990464 1.797790 -0.470838 13 1 0 -6.174435 -0.382007 -0.549930 14 1 0 -2.305821 2.556704 1.149695 15 16 0 -0.673192 2.226086 -0.623920 16 8 0 0.102825 3.003049 0.351070 17 8 0 -0.263072 0.604266 -0.520234 18 1 0 -0.639896 0.150382 1.477749 19 1 0 -2.931600 3.043879 -0.417783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394524 0.000000 3 C 2.424818 1.402361 0.000000 4 C 2.809268 2.434624 1.408310 0.000000 5 C 2.423265 2.798362 2.428999 1.406778 0.000000 6 C 1.400918 2.419918 2.799043 2.429223 1.393918 7 H 4.059386 2.676725 2.189683 3.439551 4.600232 8 H 1.088452 2.157616 3.412198 3.897706 3.407619 9 H 2.156026 1.089475 2.161923 3.421004 3.887811 10 C 3.803241 2.522498 1.502291 2.513624 3.802492 11 C 4.293334 3.797393 2.512822 1.484477 2.505822 12 H 3.408788 3.886708 3.416143 2.164187 1.088355 13 H 2.159551 3.405181 3.888372 3.416399 2.156123 14 H 4.773141 4.242610 2.983161 2.139336 3.076922 15 S 5.328994 4.485740 3.133531 2.791662 4.017300 16 O 6.418277 5.496790 4.104974 3.805400 5.059184 17 O 4.684448 3.551251 2.392954 2.866528 4.193813 18 H 4.422760 3.197465 2.178817 2.947333 4.255618 19 H 4.826308 4.585289 3.426638 2.162211 2.645855 6 7 8 9 10 6 C 0.000000 7 H 4.843933 0.000000 8 H 2.160522 4.749356 0.000000 9 H 3.407654 2.439397 2.485473 0.000000 10 C 4.300852 1.106525 4.678357 2.729858 0.000000 11 C 3.786509 3.978002 5.381686 4.672497 2.902742 12 H 2.154363 5.554634 4.304619 4.976148 4.675295 13 H 1.089335 5.912494 2.484134 4.304650 5.390143 14 H 4.300967 4.306965 5.836999 5.058015 3.202786 15 S 5.135269 3.567558 6.375312 5.089226 2.694414 16 O 6.232967 4.235911 7.470237 6.021519 3.381555 17 O 4.940017 1.994161 5.615792 3.859888 1.431697 18 H 4.847023 1.806948 5.294682 3.378294 1.108886 19 H 4.031247 5.007599 5.894286 5.542681 3.961353 11 12 13 14 15 11 C 0.000000 12 H 2.713681 0.000000 13 H 4.660131 2.481846 0.000000 14 H 1.113983 3.226358 5.146933 0.000000 15 S 1.839574 4.341165 6.088621 2.433207 0.000000 16 O 2.603711 5.298092 7.188491 2.576548 1.468496 17 O 2.731966 4.875980 5.993149 3.282301 1.676082 18 H 3.045370 5.043649 5.918281 2.945049 2.954094 19 H 1.106450 2.407171 4.719125 1.756680 2.410744 16 17 18 19 16 O 0.000000 17 O 2.578219 0.000000 18 H 3.155749 2.083252 0.000000 19 H 3.130581 3.617078 4.149370 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 3.170945 0.453404 -0.092005 2 6 0 2.064615 1.282867 0.088885 3 6 0 0.782336 0.730493 0.220259 4 6 0 0.606978 -0.665728 0.164119 5 6 0 1.727849 -1.492441 -0.033919 6 6 0 2.999730 -0.935495 -0.156958 7 1 0 -0.223884 2.671245 0.094894 8 1 0 4.166690 0.882508 -0.187338 9 1 0 2.195826 2.363712 0.127790 10 6 0 -0.418682 1.619209 0.377158 11 6 0 -0.739365 -1.265537 0.340929 12 1 0 1.600592 -2.572117 -0.085117 13 1 0 3.865298 -1.580560 -0.303012 14 1 0 -0.977473 -1.355119 1.425474 15 16 0 -2.088248 -0.316709 -0.474100 16 8 0 -3.168012 -0.344325 0.520801 17 8 0 -1.426601 1.220942 -0.558384 18 1 0 -0.833592 1.586342 1.404971 19 1 0 -0.791019 -2.302246 -0.042215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240971 0.6870278 0.5654395 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 340.9203795951 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002634 -0.000299 -0.000357 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789091299640E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.000908454 0.000365602 -0.000126399 2 6 0.000780973 0.000707068 0.000280605 3 6 -0.000581474 0.000035747 -0.000208864 4 6 0.000852159 -0.000257338 -0.000438542 5 6 0.001094346 0.000838462 0.000042045 6 6 -0.000169515 -0.001021837 0.000081927 7 1 0.000629594 -0.000847490 0.000059526 8 1 0.000105989 -0.000077824 0.000030025 9 1 -0.000072518 -0.000069483 -0.000038744 10 6 -0.000809144 0.001708116 0.001345012 11 6 -0.000866788 0.000023942 0.001046099 12 1 -0.000238640 -0.000087329 0.000025875 13 1 0.000014182 0.000164979 -0.000070243 14 1 -0.000210167 -0.000358488 -0.000291762 15 16 0.001742563 0.002231401 0.001475621 16 8 -0.001866941 -0.002109880 -0.001935572 17 8 0.000416193 -0.000553161 -0.000740396 18 1 0.000065213 -0.000537089 -0.000532509 19 1 0.000022430 -0.000155400 -0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231401 RMS 0.000824506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003387984 RMS 0.000437381 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 25 26 DE= -2.83D-04 DEPred=-3.69D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.2515D+00 7.7565D-01 Trust test= 7.66D-01 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00070 0.00642 0.00893 0.01450 0.01620 Eigenvalues --- 0.01989 0.02013 0.02138 0.02176 0.02211 Eigenvalues --- 0.02292 0.04023 0.06376 0.06810 0.07347 Eigenvalues --- 0.07875 0.10100 0.11712 0.11829 0.12589 Eigenvalues --- 0.13472 0.15857 0.15998 0.16003 0.16056 Eigenvalues --- 0.17322 0.19742 0.22003 0.22576 0.22983 Eigenvalues --- 0.24373 0.25368 0.27703 0.32511 0.33630 Eigenvalues --- 0.33685 0.33712 0.33773 0.34247 0.35698 Eigenvalues --- 0.37419 0.38568 0.39644 0.42501 0.42976 Eigenvalues --- 0.45883 0.47913 0.48881 0.52773 0.55296 Eigenvalues --- 2.49786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-2.41550289D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85502 0.14498 Iteration 1 RMS(Cart)= 0.01055382 RMS(Int)= 0.00009336 Iteration 2 RMS(Cart)= 0.00009914 RMS(Int)= 0.00001617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 0.00057 -0.00072 0.00097 0.00025 2.63552 R2 2.64735 -0.00052 0.00095 -0.00175 -0.00080 2.64655 R3 2.05688 0.00002 0.00004 -0.00010 -0.00006 2.05682 R4 2.65008 -0.00049 0.00073 -0.00140 -0.00068 2.64940 R5 2.05881 0.00002 0.00004 -0.00006 -0.00001 2.05880 R6 2.66132 -0.00064 -0.00116 -0.00005 -0.00119 2.66013 R7 2.83892 0.00007 0.00076 -0.00044 0.00031 2.83923 R8 2.65843 -0.00047 0.00072 -0.00086 -0.00014 2.65828 R9 2.80525 -0.00098 -0.00104 -0.00059 -0.00162 2.80364 R10 2.63412 0.00054 -0.00069 0.00104 0.00035 2.63447 R11 2.05669 0.00004 0.00001 0.00006 0.00007 2.05676 R12 2.05854 -0.00001 0.00001 -0.00014 -0.00013 2.05842 R13 2.09103 0.00102 0.00135 0.00191 0.00327 2.09430 R14 2.70552 0.00041 -0.00025 0.00085 0.00059 2.70611 R15 2.09549 -0.00066 -0.00107 -0.00084 -0.00191 2.09358 R16 2.10512 -0.00039 0.00090 -0.00086 0.00004 2.10516 R17 3.47629 0.00030 -0.00013 -0.00184 -0.00198 3.47432 R18 2.09089 -0.00012 -0.00251 0.00150 -0.00101 2.08987 R19 2.77506 -0.00339 0.00089 -0.00139 -0.00050 2.77456 R20 3.16734 0.00033 0.00381 0.00282 0.00660 3.17394 A1 2.09295 -0.00016 0.00005 -0.00024 -0.00019 2.09276 A2 2.09744 -0.00006 0.00049 -0.00079 -0.00031 2.09714 A3 2.09278 0.00022 -0.00054 0.00103 0.00049 2.09327 A4 2.09818 0.00014 -0.00016 0.00069 0.00053 2.09871 A5 2.09344 -0.00018 0.00065 -0.00109 -0.00044 2.09300 A6 2.09156 0.00003 -0.00049 0.00040 -0.00009 2.09147 A7 2.09512 -0.00004 0.00003 -0.00042 -0.00039 2.09473 A8 2.10339 0.00000 0.00078 -0.00082 -0.00004 2.10335 A9 2.08416 0.00004 -0.00090 0.00122 0.00033 2.08450 A10 2.08176 0.00020 0.00033 -0.00001 0.00031 2.08207 A11 2.10455 0.00031 -0.00093 0.00296 0.00205 2.10660 A12 2.09664 -0.00051 0.00055 -0.00302 -0.00249 2.09415 A13 2.09975 0.00004 -0.00031 0.00035 0.00005 2.09980 A14 2.09029 0.00023 -0.00018 0.00140 0.00121 2.09149 A15 2.09313 -0.00027 0.00049 -0.00176 -0.00127 2.09186 A16 2.09850 -0.00019 0.00002 -0.00038 -0.00036 2.09814 A17 2.09000 0.00027 -0.00045 0.00124 0.00079 2.09079 A18 2.09468 -0.00008 0.00043 -0.00086 -0.00043 2.09426 A19 1.97693 0.00013 -0.00085 -0.00028 -0.00112 1.97581 A20 1.90711 -0.00017 -0.00010 -0.00190 -0.00202 1.90509 A21 1.95886 0.00022 0.00141 0.00206 0.00346 1.96233 A22 1.79438 -0.00016 0.00050 -0.00020 0.00030 1.79468 A23 1.90762 -0.00030 -0.00128 -0.00246 -0.00374 1.90388 A24 1.91136 0.00025 0.00025 0.00272 0.00298 1.91434 A25 1.92017 -0.00025 -0.00291 -0.00138 -0.00424 1.91592 A26 1.98652 -0.00027 -0.00135 0.00075 -0.00056 1.98596 A27 1.96025 0.00011 0.00357 -0.00303 0.00055 1.96080 A28 1.89240 0.00044 -0.00228 0.00400 0.00177 1.89417 A29 1.82534 0.00005 0.00078 0.00125 0.00200 1.82734 A30 1.87090 -0.00004 0.00215 -0.00131 0.00085 1.87176 A31 1.80214 -0.00025 -0.00237 0.00150 -0.00085 1.80129 A32 1.77829 0.00017 -0.00049 0.00158 0.00102 1.77931 A33 1.91940 -0.00029 -0.00051 -0.00681 -0.00729 1.91210 A34 2.09469 -0.00057 -0.00319 -0.00438 -0.00763 2.08706 D1 0.01182 -0.00002 0.00082 0.00021 0.00103 0.01284 D2 -3.12912 0.00003 0.00102 0.00155 0.00256 -3.12656 D3 -3.13456 -0.00003 0.00108 -0.00117 -0.00009 -3.13465 D4 0.00769 0.00001 0.00128 0.00017 0.00145 0.00914 D5 -0.00627 -0.00005 -0.00159 -0.00175 -0.00334 -0.00960 D6 3.13659 -0.00001 -0.00227 -0.00118 -0.00346 3.13313 D7 3.14010 -0.00003 -0.00185 -0.00037 -0.00222 3.13788 D8 -0.00022 0.00001 -0.00254 0.00019 -0.00235 -0.00257 D9 -0.00472 0.00007 0.00116 0.00197 0.00313 -0.00159 D10 -3.11183 0.00000 0.00364 0.00256 0.00619 -3.10564 D11 3.13622 0.00003 0.00096 0.00064 0.00160 3.13781 D12 0.02911 -0.00004 0.00344 0.00122 0.00465 0.03376 D13 -0.00785 -0.00007 -0.00235 -0.00259 -0.00495 -0.01279 D14 3.11060 -0.00030 -0.00450 -0.00643 -0.01094 3.09965 D15 3.09964 0.00000 -0.00475 -0.00322 -0.00798 3.09167 D16 -0.06510 -0.00023 -0.00690 -0.00705 -0.01398 -0.07908 D17 0.28288 -0.00005 -0.00288 0.00700 0.00412 0.28700 D18 2.27178 -0.00028 -0.00281 0.00540 0.00259 2.27436 D19 -1.88769 0.00007 -0.00162 0.00889 0.00726 -1.88043 D20 -2.82444 -0.00012 -0.00045 0.00762 0.00717 -2.81727 D21 -0.83555 -0.00035 -0.00037 0.00602 0.00564 -0.82990 D22 1.28817 0.00000 0.00082 0.00951 0.01032 1.29849 D23 0.01340 0.00001 0.00159 0.00107 0.00265 0.01606 D24 -3.13461 -0.00006 0.00151 -0.00027 0.00124 -3.13338 D25 -3.10515 0.00023 0.00376 0.00480 0.00855 -3.09660 D26 0.03002 0.00015 0.00368 0.00346 0.00713 0.03715 D27 -1.43860 0.00017 0.01432 -0.01204 0.00231 -1.43629 D28 0.68911 0.00037 0.00841 -0.00734 0.00105 0.69016 D29 2.81907 0.00020 0.01308 -0.01088 0.00219 2.82126 D30 1.67965 -0.00005 0.01215 -0.01587 -0.00370 1.67595 D31 -2.47583 0.00015 0.00623 -0.01117 -0.00495 -2.48078 D32 -0.34587 -0.00002 0.01091 -0.01470 -0.00381 -0.34968 D33 -0.00642 0.00005 0.00038 0.00111 0.00148 -0.00493 D34 3.13390 0.00002 0.00107 0.00054 0.00161 3.13551 D35 -3.14157 0.00012 0.00046 0.00244 0.00289 -3.13868 D36 -0.00126 0.00009 0.00115 0.00187 0.00302 0.00176 D37 1.07763 0.00011 0.00333 0.01064 0.01393 1.09156 D38 -3.10111 0.00009 0.00257 0.00930 0.01186 -3.08925 D39 -1.07454 -0.00022 0.00147 0.00754 0.00900 -1.06554 D40 -2.40994 0.00028 -0.00219 0.02662 0.02444 -2.38550 D41 -0.41865 -0.00007 -0.00368 0.02031 0.01663 -0.40201 D42 -0.26695 0.00009 -0.00838 0.02830 0.01991 -0.24704 D43 1.72435 -0.00025 -0.00987 0.02200 0.01210 1.73644 D44 1.69465 0.00034 -0.00753 0.03099 0.02347 1.71813 D45 -2.59724 0.00000 -0.00902 0.02469 0.01566 -2.58157 D46 -0.44358 -0.00007 -0.00103 -0.02186 -0.02291 -0.46649 D47 1.45910 -0.00038 -0.00407 -0.02184 -0.02592 1.43317 Item Value Threshold Converged? Maximum Force 0.003388 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.056639 0.001800 NO RMS Displacement 0.010554 0.001200 NO Predicted change in Energy=-2.983051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406984 -1.539040 -0.098549 2 6 0 -3.038705 -1.500576 0.168657 3 6 0 -2.362216 -0.273418 0.214031 4 6 0 -3.063335 0.926053 -0.012394 5 6 0 -4.439737 0.875295 -0.298319 6 6 0 -5.105460 -0.348952 -0.337734 7 1 0 -0.381591 -1.205055 0.297688 8 1 0 -4.931967 -2.492058 -0.127033 9 1 0 -2.492390 -2.427304 0.340865 10 6 0 -0.880016 -0.227895 0.455665 11 6 0 -2.373895 2.236196 0.084202 12 1 0 -4.988855 1.796800 -0.482414 13 1 0 -6.172528 -0.381786 -0.554054 14 1 0 -2.317176 2.554538 1.150244 15 16 0 -0.673839 2.232928 -0.615788 16 8 0 0.100791 2.982583 0.381043 17 8 0 -0.267795 0.605165 -0.535220 18 1 0 -0.627860 0.148073 1.466831 19 1 0 -2.934739 3.044680 -0.420628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394656 0.000000 3 C 2.424992 1.402004 0.000000 4 C 2.808825 2.433498 1.407681 0.000000 5 C 2.422807 2.797449 2.428608 1.406703 0.000000 6 C 1.400495 2.419534 2.799204 2.429354 1.394102 7 H 4.058613 2.676609 2.190393 3.439407 4.599090 8 H 1.088421 2.157524 3.412083 3.897230 3.407446 9 H 2.155868 1.089468 2.161541 3.419908 3.886885 10 C 3.803388 2.522307 1.502457 2.513475 3.802254 11 C 4.291767 3.796389 2.512997 1.483622 2.503214 12 H 3.407896 3.885829 3.416149 2.164890 1.088391 13 H 2.159599 3.405121 3.888467 3.416272 2.155972 14 H 4.762789 4.234155 2.979237 2.135520 3.069765 15 S 5.332134 4.488541 3.133845 2.789569 4.015712 16 O 6.402743 5.477249 4.086053 3.794180 5.051593 17 O 4.682007 3.550709 2.391628 2.862055 4.187385 18 H 4.424765 3.196165 2.180631 2.953794 4.263216 19 H 4.825115 4.584476 3.426419 2.161428 2.643144 6 7 8 9 10 6 C 0.000000 7 H 4.842687 0.000000 8 H 2.160415 4.747914 0.000000 9 H 3.407077 2.439515 2.484885 0.000000 10 C 4.300990 1.108253 4.678063 2.729529 0.000000 11 C 3.784504 3.982092 5.380031 4.672060 2.905409 12 H 2.153783 5.553970 4.303932 4.975257 4.675676 13 H 1.089268 5.910853 2.484871 4.304467 5.390167 14 H 4.291720 4.313685 5.825520 5.050202 3.207772 15 S 5.136408 3.569254 6.379343 5.093140 2.691871 16 O 6.222605 4.216153 7.453756 5.999423 3.357784 17 O 4.934810 1.995891 5.613725 3.861634 1.432011 18 H 4.853081 1.805131 5.294906 3.372957 1.107877 19 H 4.029348 5.009470 5.893265 5.542396 3.962262 11 12 13 14 15 11 C 0.000000 12 H 2.711483 0.000000 13 H 4.657339 2.480413 0.000000 14 H 1.114004 3.221430 5.137155 0.000000 15 S 1.838528 4.339051 6.089016 2.433693 0.000000 16 O 2.601783 5.296804 7.179687 2.573220 1.468232 17 O 2.734887 4.869414 5.986677 3.292538 1.679576 18 H 3.052959 5.053329 5.925206 2.957210 2.947208 19 H 1.105914 2.404250 4.716116 1.757630 2.410123 16 17 18 19 16 O 0.000000 17 O 2.574394 0.000000 18 H 3.121588 2.084895 0.000000 19 H 3.140218 3.616207 4.156263 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 3.169486 0.456718 -0.081216 2 6 0 2.061138 1.284107 0.097835 3 6 0 0.778743 0.730518 0.218735 4 6 0 0.605528 -0.665131 0.157693 5 6 0 1.727658 -1.489941 -0.040616 6 6 0 2.999776 -0.931443 -0.156021 7 1 0 -0.228189 2.670796 0.080064 8 1 0 4.165145 0.887666 -0.168426 9 1 0 2.191276 2.364873 0.141979 10 6 0 -0.424577 1.618116 0.365587 11 6 0 -0.737180 -1.270283 0.336744 12 1 0 1.602832 -2.569684 -0.096893 13 1 0 3.865798 -1.575391 -0.303816 14 1 0 -0.967760 -1.361317 1.422815 15 16 0 -2.090841 -0.323684 -0.470560 16 8 0 -3.154195 -0.329404 0.541839 17 8 0 -1.424163 1.214236 -0.576943 18 1 0 -0.845813 1.593195 1.389955 19 1 0 -0.786401 -2.305819 -0.048336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4227741 0.6881288 0.5665781 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 341.0266112215 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001046 -0.000120 -0.000386 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789449693311E-01 A.U. after 15 cycles NFock= 14 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 -0.000727964 0.000120973 -0.000143745 2 6 0.000707611 0.000313025 0.000142082 3 6 -0.000089835 -0.000200193 -0.000122967 4 6 -0.000136376 -0.000199081 -0.000339853 5 6 0.000727021 0.000608645 0.000064862 6 6 -0.000236722 -0.000716380 0.000015289 7 1 0.000275188 -0.000182028 0.000027433 8 1 0.000078889 -0.000089884 0.000034264 9 1 -0.000067059 -0.000094831 0.000005705 10 6 -0.000393577 0.000587180 0.000605154 11 6 -0.000456808 0.000046648 0.000938854 12 1 -0.000123440 -0.000054213 0.000003924 13 1 -0.000024103 0.000122359 -0.000022780 14 1 -0.000031202 -0.000053227 -0.000227126 15 16 0.002156257 0.001025715 0.001534580 16 8 -0.001463080 -0.001497521 -0.001823991 17 8 -0.000134362 0.000318583 -0.000328127 18 1 0.000013279 -0.000137268 -0.000283752 19 1 -0.000073715 0.000081496 -0.000079806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156257 RMS 0.000609746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774888 RMS 0.000312256 Search for a local minimum. Step number 27 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 25 26 27 DE= -3.58D-05 DEPred=-2.98D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.3045D+00 2.1410D-01 Trust test= 1.20D+00 RLast= 7.14D-02 DXMaxT set to 7.76D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00084 0.00627 0.00853 0.01448 0.01485 Eigenvalues --- 0.01981 0.02009 0.02135 0.02178 0.02205 Eigenvalues --- 0.02291 0.03901 0.06376 0.06577 0.07093 Eigenvalues --- 0.07966 0.09928 0.11642 0.11882 0.12515 Eigenvalues --- 0.13483 0.15218 0.16000 0.16008 0.16065 Eigenvalues --- 0.17480 0.19459 0.22002 0.22547 0.23217 Eigenvalues --- 0.24310 0.25949 0.28143 0.32374 0.33641 Eigenvalues --- 0.33677 0.33696 0.33751 0.34380 0.35659 Eigenvalues --- 0.37009 0.38274 0.39266 0.41531 0.42725 Eigenvalues --- 0.45887 0.47702 0.48820 0.50037 0.55858 Eigenvalues --- 2.27458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.04161910D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24502 -0.24820 0.00319 Iteration 1 RMS(Cart)= 0.01331590 RMS(Int)= 0.00010233 Iteration 2 RMS(Cart)= 0.00013253 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 0.00057 0.00005 0.00186 0.00192 2.63744 R2 2.64655 -0.00015 -0.00017 -0.00099 -0.00115 2.64540 R3 2.05682 0.00004 -0.00001 0.00005 0.00004 2.05685 R4 2.64940 -0.00015 -0.00015 -0.00157 -0.00172 2.64768 R5 2.05880 0.00005 0.00000 0.00005 0.00005 2.05884 R6 2.66013 -0.00008 -0.00032 0.00098 0.00064 2.66077 R7 2.83923 -0.00002 0.00009 -0.00032 -0.00021 2.83902 R8 2.65828 -0.00027 -0.00002 -0.00181 -0.00184 2.65644 R9 2.80364 0.00003 -0.00042 0.00037 -0.00007 2.80357 R10 2.63447 0.00058 0.00007 0.00188 0.00196 2.63643 R11 2.05676 0.00002 0.00002 -0.00003 -0.00002 2.05674 R12 2.05842 0.00002 -0.00003 0.00003 0.00000 2.05841 R13 2.09430 0.00028 0.00083 0.00019 0.00102 2.09531 R14 2.70611 0.00013 0.00014 0.00145 0.00161 2.70772 R15 2.09358 -0.00030 -0.00049 -0.00081 -0.00130 2.09228 R16 2.10516 -0.00023 0.00003 -0.00099 -0.00096 2.10420 R17 3.47432 0.00060 -0.00049 0.00009 -0.00041 3.47390 R18 2.08987 0.00013 -0.00030 0.00112 0.00082 2.09069 R19 2.77456 -0.00277 -0.00010 -0.00150 -0.00160 2.77296 R20 3.17394 -0.00048 0.00170 -0.00153 0.00019 3.17413 A1 2.09276 -0.00011 -0.00005 0.00008 0.00003 2.09280 A2 2.09714 -0.00007 -0.00006 -0.00120 -0.00126 2.09588 A3 2.09327 0.00017 0.00011 0.00112 0.00123 2.09449 A4 2.09871 0.00004 0.00013 -0.00055 -0.00044 2.09827 A5 2.09300 -0.00013 -0.00009 -0.00078 -0.00087 2.09213 A6 2.09147 0.00009 -0.00003 0.00133 0.00131 2.09278 A7 2.09473 0.00004 -0.00009 0.00039 0.00030 2.09503 A8 2.10335 0.00004 0.00001 0.00392 0.00399 2.10734 A9 2.08450 -0.00007 0.00006 -0.00432 -0.00433 2.08016 A10 2.08207 0.00008 0.00008 0.00052 0.00062 2.08269 A11 2.10660 -0.00003 0.00048 -0.00414 -0.00376 2.10284 A12 2.09415 -0.00006 -0.00060 0.00360 0.00307 2.09723 A13 2.09980 0.00004 0.00001 -0.00058 -0.00059 2.09921 A14 2.09149 0.00011 0.00029 0.00154 0.00184 2.09333 A15 2.09186 -0.00016 -0.00030 -0.00096 -0.00125 2.09061 A16 2.09814 -0.00009 -0.00009 0.00015 0.00006 2.09820 A17 2.09079 0.00017 0.00018 0.00110 0.00128 2.09207 A18 2.09426 -0.00008 -0.00010 -0.00125 -0.00134 2.09291 A19 1.97581 0.00004 -0.00029 0.00218 0.00191 1.97772 A20 1.90509 0.00005 -0.00050 -0.00403 -0.00458 1.90051 A21 1.96233 0.00013 0.00088 0.00156 0.00244 1.96476 A22 1.79468 -0.00016 0.00008 0.00010 0.00021 1.79489 A23 1.90388 -0.00010 -0.00094 -0.00063 -0.00159 1.90229 A24 1.91434 0.00001 0.00074 0.00066 0.00141 1.91575 A25 1.91592 0.00005 -0.00110 0.00231 0.00124 1.91716 A26 1.98596 -0.00014 -0.00017 -0.00603 -0.00631 1.97966 A27 1.96080 0.00001 0.00021 0.00107 0.00132 1.96211 A28 1.89417 0.00011 0.00038 0.00347 0.00388 1.89805 A29 1.82734 -0.00001 0.00051 -0.00137 -0.00088 1.82647 A30 1.87176 0.00000 0.00026 0.00100 0.00130 1.87305 A31 1.80129 -0.00003 -0.00026 0.00034 0.00009 1.80138 A32 1.77931 -0.00001 0.00024 -0.00225 -0.00214 1.77717 A33 1.91210 -0.00009 -0.00180 -0.00027 -0.00204 1.91006 A34 2.08706 -0.00006 -0.00194 -0.00037 -0.00238 2.08468 D1 0.01284 -0.00001 0.00027 0.00006 0.00033 0.01318 D2 -3.12656 -0.00001 0.00065 -0.00006 0.00060 -3.12596 D3 -3.13465 0.00000 0.00000 -0.00008 -0.00008 -3.13472 D4 0.00914 0.00000 0.00038 -0.00020 0.00019 0.00932 D5 -0.00960 -0.00001 -0.00085 -0.00013 -0.00098 -0.01059 D6 3.13313 0.00001 -0.00090 0.00044 -0.00046 3.13268 D7 3.13788 -0.00002 -0.00059 0.00002 -0.00057 3.13731 D8 -0.00257 0.00000 -0.00063 0.00059 -0.00004 -0.00261 D9 -0.00159 0.00003 0.00079 0.00001 0.00080 -0.00079 D10 -3.10564 -0.00001 0.00160 0.00069 0.00229 -3.10335 D11 3.13781 0.00003 0.00041 0.00012 0.00053 3.13835 D12 0.03376 -0.00001 0.00122 0.00080 0.00203 0.03579 D13 -0.01279 -0.00003 -0.00126 -0.00002 -0.00128 -0.01407 D14 3.09965 -0.00011 -0.00278 -0.00086 -0.00364 3.09602 D15 3.09167 0.00001 -0.00206 -0.00051 -0.00258 3.08909 D16 -0.07908 -0.00007 -0.00358 -0.00136 -0.00493 -0.08401 D17 0.28700 0.00001 0.00095 -0.01309 -0.01214 0.27486 D18 2.27436 -0.00013 0.00057 -0.01424 -0.01365 2.26071 D19 -1.88043 0.00001 0.00174 -0.01520 -0.01347 -1.89389 D20 -2.81727 -0.00003 0.00175 -0.01251 -0.01075 -2.82802 D21 -0.82990 -0.00017 0.00137 -0.01366 -0.01227 -0.84217 D22 1.29849 -0.00003 0.00255 -0.01462 -0.01208 1.28641 D23 0.01606 0.00001 0.00069 -0.00005 0.00063 0.01669 D24 -3.13338 -0.00003 0.00034 -0.00065 -0.00031 -3.13369 D25 -3.09660 0.00009 0.00218 0.00092 0.00310 -3.09350 D26 0.03715 0.00005 0.00183 0.00032 0.00215 0.03930 D27 -1.43629 0.00007 0.00088 0.02234 0.02322 -1.41307 D28 0.69016 0.00014 0.00044 0.02436 0.02477 0.71493 D29 2.82126 0.00004 0.00082 0.02192 0.02273 2.84399 D30 1.67595 -0.00001 -0.00064 0.02144 0.02081 1.69676 D31 -2.48078 0.00006 -0.00108 0.02345 0.02236 -2.45843 D32 -0.34968 -0.00004 -0.00069 0.02102 0.02031 -0.32937 D33 -0.00493 0.00002 0.00037 0.00013 0.00050 -0.00443 D34 3.13551 0.00000 0.00042 -0.00045 -0.00003 3.13548 D35 -3.13868 0.00005 0.00072 0.00071 0.00143 -3.13725 D36 0.00176 0.00003 0.00077 0.00013 0.00090 0.00266 D37 1.09156 0.00022 0.00349 0.00370 0.00716 1.09872 D38 -3.08925 0.00020 0.00296 0.00438 0.00733 -3.08192 D39 -1.06554 0.00001 0.00224 0.00399 0.00622 -1.05932 D40 -2.38550 0.00001 0.00594 -0.02791 -0.02194 -2.40744 D41 -0.40201 -0.00010 0.00399 -0.02887 -0.02485 -0.42687 D42 -0.24704 0.00006 0.00469 -0.02647 -0.02178 -0.26883 D43 1.73644 -0.00005 0.00275 -0.02743 -0.02470 1.71174 D44 1.71813 0.00009 0.00559 -0.02590 -0.02030 1.69782 D45 -2.58157 -0.00002 0.00364 -0.02686 -0.02322 -2.60479 D46 -0.46649 0.00000 -0.00564 0.01654 0.01093 -0.45556 D47 1.43317 -0.00006 -0.00644 0.01582 0.00938 1.44255 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.066908 0.001800 NO RMS Displacement 0.013348 0.001200 NO Predicted change in Energy=-1.361423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407508 -1.539341 -0.103726 2 6 0 -3.039364 -1.501145 0.169441 3 6 0 -2.363925 -0.274582 0.218243 4 6 0 -3.064506 0.925347 -0.009519 5 6 0 -4.438637 0.875580 -0.301685 6 6 0 -5.104518 -0.349616 -0.345406 7 1 0 -0.379315 -1.200103 0.317152 8 1 0 -4.931278 -2.492967 -0.134778 9 1 0 -2.494598 -2.428560 0.343005 10 6 0 -0.882521 -0.222866 0.462794 11 6 0 -2.371847 2.233019 0.096534 12 1 0 -4.988333 1.796544 -0.486711 13 1 0 -6.170599 -0.380898 -0.566753 14 1 0 -2.299415 2.536836 1.165331 15 16 0 -0.683997 2.227219 -0.631831 16 8 0 0.105674 2.984978 0.345636 17 8 0 -0.275205 0.600624 -0.540266 18 1 0 -0.631127 0.165524 1.468686 19 1 0 -2.937278 3.050636 -0.389054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395671 0.000000 3 C 2.424770 1.401091 0.000000 4 C 2.808419 2.433213 1.408020 0.000000 5 C 2.423221 2.797990 2.428503 1.405729 0.000000 6 C 1.399885 2.419907 2.798961 2.428993 1.395140 7 H 4.064303 2.681102 2.192042 3.440131 4.601034 8 H 1.088440 2.157684 3.411328 3.896845 3.408469 9 H 2.156271 1.089492 2.161542 3.420199 3.887448 10 C 3.805205 2.524287 1.502344 2.510484 3.799602 11 C 4.291238 3.794058 2.510566 1.483586 2.504564 12 H 3.407662 3.886357 3.416730 2.165135 1.088382 13 H 2.159832 3.406107 3.888225 3.415348 2.156082 14 H 4.761279 4.224288 2.967357 2.136008 3.080288 15 S 5.322631 4.482241 3.131101 2.783696 4.004154 16 O 6.406263 5.481570 4.091440 3.797138 5.051668 17 O 4.673965 3.544248 2.388320 2.857856 4.179317 18 H 4.431715 3.203971 2.181717 2.946821 4.258582 19 H 4.828134 4.587052 3.428501 2.162657 2.644349 6 7 8 9 10 6 C 0.000000 7 H 4.846634 0.000000 8 H 2.160632 4.753536 0.000000 9 H 3.406993 2.446262 2.483915 0.000000 10 C 4.300525 1.108792 4.680052 2.734635 0.000000 11 C 3.785870 3.975574 5.379511 4.669704 2.895447 12 H 2.153943 5.556000 4.304302 4.975806 4.673037 13 H 1.089266 5.915349 2.486635 4.305063 5.389686 14 H 4.299132 4.286130 5.823736 5.036812 3.180739 15 S 5.124756 3.569305 6.369193 5.089682 2.690824 16 O 6.224401 4.213186 7.457183 6.005649 3.358649 17 O 4.925769 1.997153 5.604797 3.857697 1.432864 18 H 4.854640 1.803989 5.303769 3.386584 1.107187 19 H 4.032438 5.011057 5.896798 5.545581 3.957713 11 12 13 14 15 11 C 0.000000 12 H 2.716005 0.000000 13 H 4.658651 2.478994 0.000000 14 H 1.113497 3.241536 5.147752 0.000000 15 S 1.838311 4.328262 6.075303 2.436233 0.000000 16 O 2.601078 5.296611 7.180055 2.580153 1.467386 17 O 2.732424 4.862785 5.976601 3.279544 1.679675 18 H 3.031079 5.046687 5.926832 2.915190 2.943731 19 H 1.106348 2.406057 4.718196 1.756978 2.411272 16 17 18 19 16 O 0.000000 17 O 2.571972 0.000000 18 H 3.123050 2.086116 0.000000 19 H 3.131076 3.621058 4.134417 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 3.167877 0.454057 -0.089915 2 6 0 2.061000 1.283661 0.095769 3 6 0 0.779667 0.731699 0.224533 4 6 0 0.604404 -0.664140 0.165928 5 6 0 1.722880 -1.490533 -0.039399 6 6 0 2.995844 -0.933261 -0.163606 7 1 0 -0.232691 2.671924 0.099198 8 1 0 4.163067 0.884852 -0.183275 9 1 0 2.193821 2.364186 0.138397 10 6 0 -0.425642 1.615662 0.375785 11 6 0 -0.739334 -1.262691 0.358628 12 1 0 1.597783 -2.570335 -0.093738 13 1 0 3.859180 -1.579526 -0.316876 14 1 0 -0.970956 -1.329674 1.445708 15 16 0 -2.083214 -0.325660 -0.475248 16 8 0 -3.161153 -0.327684 0.520375 17 8 0 -1.418281 1.213497 -0.576071 18 1 0 -0.851390 1.582661 1.397309 19 1 0 -0.792091 -2.306751 -0.003533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248080 0.6890194 0.5675919 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 341.1122179421 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000320 0.000277 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789582300416E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 -0.000243721 0.000064037 -0.000092622 2 6 0.000245684 0.000032839 0.000023887 3 6 0.000080077 -0.000278738 0.000114293 4 6 -0.000314516 0.000166614 -0.000032544 5 6 0.000194195 0.000177293 0.000028417 6 6 -0.000063775 -0.000255446 0.000022552 7 1 0.000025606 0.000049198 -0.000008395 8 1 0.000028996 -0.000030868 0.000028749 9 1 -0.000031477 -0.000030731 0.000009723 10 6 -0.000003728 0.000057320 -0.000067304 11 6 -0.000951044 0.000168341 0.000377035 12 1 -0.000018083 -0.000024292 -0.000006991 13 1 -0.000005296 0.000041904 -0.000016446 14 1 0.000102355 -0.000009122 -0.000165677 15 16 0.002001446 0.000993554 0.001187656 16 8 -0.001040653 -0.000992268 -0.001354113 17 8 -0.000053053 -0.000040333 0.000034496 18 1 -0.000001353 0.000006923 -0.000111076 19 1 0.000048340 -0.000096224 0.000028359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001446 RMS 0.000458171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974446 RMS 0.000224054 Search for a local minimum. Step number 28 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 25 26 27 28 DE= -1.33D-05 DEPred=-1.36D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 8.78D-02 DXNew= 1.3045D+00 2.6346D-01 Trust test= 9.74D-01 RLast= 8.78D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00105 0.00619 0.00802 0.01446 0.01516 Eigenvalues --- 0.01983 0.02007 0.02133 0.02177 0.02206 Eigenvalues --- 0.02291 0.03945 0.06375 0.06619 0.07102 Eigenvalues --- 0.08039 0.09915 0.11450 0.11994 0.12372 Eigenvalues --- 0.13477 0.14640 0.15998 0.16003 0.16066 Eigenvalues --- 0.17194 0.19309 0.22002 0.22532 0.23203 Eigenvalues --- 0.24326 0.26125 0.28204 0.32188 0.33426 Eigenvalues --- 0.33664 0.33691 0.33742 0.33940 0.35269 Eigenvalues --- 0.36577 0.37985 0.39014 0.40893 0.42689 Eigenvalues --- 0.45784 0.47275 0.48845 0.50896 0.56371 Eigenvalues --- 2.03771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-4.27336489D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92727 0.28949 -0.16328 -0.05348 Iteration 1 RMS(Cart)= 0.00522271 RMS(Int)= 0.00001822 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 0.00020 0.00018 0.00057 0.00075 2.63818 R2 2.64540 -0.00004 -0.00044 -0.00014 -0.00058 2.64482 R3 2.05685 0.00001 -0.00003 0.00005 0.00002 2.05688 R4 2.64768 -0.00001 -0.00029 -0.00009 -0.00037 2.64730 R5 2.05884 0.00001 -0.00002 0.00008 0.00006 2.05890 R6 2.66077 0.00027 0.00012 0.00042 0.00054 2.66132 R7 2.83902 0.00005 -0.00020 -0.00005 -0.00024 2.83878 R8 2.65644 -0.00008 -0.00016 -0.00030 -0.00047 2.65598 R9 2.80357 0.00010 0.00004 0.00085 0.00090 2.80447 R10 2.63643 0.00020 0.00019 0.00060 0.00079 2.63722 R11 2.05674 -0.00001 0.00001 -0.00001 0.00000 2.05675 R12 2.05841 0.00001 -0.00003 0.00003 0.00000 2.05841 R13 2.09531 -0.00003 0.00013 0.00024 0.00038 2.09569 R14 2.70772 -0.00007 0.00010 -0.00012 -0.00002 2.70770 R15 2.09228 -0.00010 0.00008 -0.00056 -0.00048 2.09180 R16 2.10420 -0.00015 -0.00025 -0.00025 -0.00051 2.10370 R17 3.47390 0.00088 -0.00035 0.00080 0.00045 3.47435 R18 2.09069 -0.00011 0.00065 -0.00053 0.00011 2.09081 R19 2.77296 -0.00197 -0.00032 -0.00074 -0.00106 2.77190 R20 3.17413 -0.00004 0.00001 -0.00036 -0.00035 3.17377 A1 2.09280 0.00000 -0.00006 -0.00013 -0.00019 2.09260 A2 2.09588 -0.00005 -0.00015 -0.00038 -0.00054 2.09534 A3 2.09449 0.00005 0.00021 0.00052 0.00073 2.09523 A4 2.09827 -0.00001 0.00021 0.00003 0.00024 2.09850 A5 2.09213 -0.00004 -0.00027 -0.00040 -0.00067 2.09147 A6 2.09278 0.00005 0.00006 0.00037 0.00043 2.09321 A7 2.09503 -0.00001 -0.00012 0.00012 0.00000 2.09504 A8 2.10734 0.00000 -0.00059 0.00004 -0.00055 2.10679 A9 2.08016 0.00000 0.00072 -0.00017 0.00054 2.08070 A10 2.08269 -0.00001 -0.00010 -0.00019 -0.00029 2.08240 A11 2.10284 -0.00007 0.00106 0.00041 0.00146 2.10430 A12 2.09723 0.00008 -0.00096 -0.00021 -0.00118 2.09605 A13 2.09921 0.00001 0.00017 0.00020 0.00037 2.09958 A14 2.09333 0.00002 0.00020 0.00026 0.00045 2.09379 A15 2.09061 -0.00004 -0.00036 -0.00046 -0.00082 2.08979 A16 2.09820 0.00001 -0.00009 -0.00004 -0.00013 2.09808 A17 2.09207 0.00004 0.00024 0.00047 0.00071 2.09278 A18 2.09291 -0.00005 -0.00015 -0.00043 -0.00058 2.09233 A19 1.97772 -0.00001 -0.00007 0.00033 0.00027 1.97799 A20 1.90051 0.00018 -0.00007 0.00028 0.00020 1.90071 A21 1.96476 0.00000 0.00005 0.00055 0.00061 1.96537 A22 1.79489 -0.00009 -0.00014 -0.00031 -0.00044 1.79445 A23 1.90229 0.00001 -0.00022 -0.00031 -0.00053 1.90176 A24 1.91575 -0.00009 0.00045 -0.00067 -0.00021 1.91554 A25 1.91716 0.00007 0.00006 -0.00007 -0.00003 1.91714 A26 1.97966 0.00000 0.00084 0.00067 0.00149 1.98114 A27 1.96211 -0.00001 -0.00129 0.00009 -0.00121 1.96091 A28 1.89805 -0.00014 0.00094 -0.00142 -0.00049 1.89756 A29 1.82647 0.00002 0.00021 0.00035 0.00057 1.82704 A30 1.87305 0.00006 -0.00070 0.00031 -0.00040 1.87265 A31 1.80138 0.00007 0.00068 0.00019 0.00087 1.80225 A32 1.77717 -0.00009 0.00056 0.00011 0.00066 1.77783 A33 1.91006 0.00006 -0.00125 0.00052 -0.00073 1.90933 A34 2.08468 0.00006 -0.00030 -0.00083 -0.00114 2.08353 D1 0.01318 0.00000 -0.00010 0.00005 -0.00006 0.01312 D2 -3.12596 0.00001 0.00014 -0.00032 -0.00019 -3.12615 D3 -3.13472 0.00001 -0.00041 0.00065 0.00024 -3.13449 D4 0.00932 0.00001 -0.00017 0.00028 0.00011 0.00943 D5 -0.01059 -0.00001 -0.00006 -0.00008 -0.00014 -0.01073 D6 3.13268 -0.00001 0.00012 -0.00025 -0.00012 3.13255 D7 3.13731 -0.00001 0.00024 -0.00067 -0.00043 3.13688 D8 -0.00261 -0.00001 0.00043 -0.00085 -0.00042 -0.00302 D9 -0.00079 0.00001 0.00019 0.00002 0.00022 -0.00057 D10 -3.10335 0.00004 -0.00017 0.00045 0.00028 -3.10306 D11 3.13835 0.00001 -0.00005 0.00039 0.00035 3.13869 D12 0.03579 0.00003 -0.00041 0.00082 0.00041 0.03620 D13 -0.01407 -0.00002 -0.00011 -0.00007 -0.00018 -0.01425 D14 3.09602 -0.00001 -0.00045 0.00004 -0.00041 3.09561 D15 3.08909 -0.00004 0.00021 -0.00048 -0.00027 3.08882 D16 -0.08401 -0.00003 -0.00012 -0.00038 -0.00050 -0.08451 D17 0.27486 -0.00002 0.00284 0.00027 0.00311 0.27797 D18 2.26071 -0.00003 0.00259 0.00025 0.00284 2.26355 D19 -1.89389 -0.00002 0.00315 -0.00003 0.00312 -1.89077 D20 -2.82802 0.00001 0.00250 0.00068 0.00318 -2.82484 D21 -0.84217 0.00000 0.00225 0.00067 0.00292 -0.83925 D22 1.28641 0.00001 0.00281 0.00039 0.00320 1.28960 D23 0.01669 0.00002 -0.00006 0.00004 -0.00002 0.01667 D24 -3.13369 0.00001 -0.00027 0.00006 -0.00020 -3.13389 D25 -3.09350 0.00001 0.00024 -0.00008 0.00016 -3.09334 D26 0.03930 0.00000 0.00003 -0.00005 -0.00002 0.03928 D27 -1.41307 0.00002 -0.00647 -0.00154 -0.00801 -1.42108 D28 0.71493 -0.00011 -0.00467 -0.00297 -0.00764 0.70729 D29 2.84399 -0.00004 -0.00600 -0.00198 -0.00797 2.83602 D30 1.69676 0.00004 -0.00680 -0.00143 -0.00823 1.68853 D31 -2.45843 -0.00010 -0.00500 -0.00286 -0.00786 -2.46628 D32 -0.32937 -0.00003 -0.00633 -0.00187 -0.00819 -0.33756 D33 -0.00443 0.00000 0.00015 0.00003 0.00018 -0.00426 D34 3.13548 0.00000 -0.00004 0.00020 0.00016 3.13565 D35 -3.13725 0.00000 0.00035 0.00000 0.00036 -3.13690 D36 0.00266 0.00000 0.00016 0.00018 0.00034 0.00301 D37 1.09872 0.00005 0.00127 0.00283 0.00409 1.10281 D38 -3.08192 0.00007 0.00109 0.00318 0.00427 -3.07766 D39 -1.05932 0.00000 0.00096 0.00239 0.00334 -1.05597 D40 -2.40744 0.00000 0.00770 0.00442 0.01212 -2.39532 D41 -0.42687 0.00005 0.00677 0.00508 0.01185 -0.41502 D42 -0.26883 -0.00001 0.00899 0.00374 0.01274 -0.25609 D43 1.71174 0.00004 0.00806 0.00440 0.01247 1.72421 D44 1.69782 -0.00003 0.00934 0.00362 0.01296 1.71079 D45 -2.60479 0.00002 0.00841 0.00428 0.01269 -2.59210 D46 -0.45556 -0.00001 -0.00538 -0.00487 -0.01025 -0.46581 D47 1.44255 0.00005 -0.00480 -0.00444 -0.00924 1.43331 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.030274 0.001800 NO RMS Displacement 0.005221 0.001200 NO Predicted change in Energy=-3.263931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407755 -1.539269 -0.101526 2 6 0 -3.038906 -1.500690 0.170071 3 6 0 -2.363321 -0.274360 0.216961 4 6 0 -3.064175 0.925734 -0.010870 5 6 0 -4.438412 0.875519 -0.301272 6 6 0 -5.104776 -0.349947 -0.343374 7 1 0 -0.378501 -1.200514 0.310743 8 1 0 -4.931035 -2.493238 -0.130703 9 1 0 -2.494484 -2.428291 0.343914 10 6 0 -0.881672 -0.223488 0.459411 11 6 0 -2.372935 2.234851 0.093234 12 1 0 -4.988939 1.796001 -0.486232 13 1 0 -6.171101 -0.380556 -0.563634 14 1 0 -2.307176 2.543629 1.160759 15 16 0 -0.680466 2.229769 -0.624948 16 8 0 0.105951 2.977922 0.361657 17 8 0 -0.275408 0.601937 -0.542677 18 1 0 -0.628119 0.162294 1.465483 19 1 0 -2.937067 3.048923 -0.399902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396066 0.000000 3 C 2.425106 1.400893 0.000000 4 C 2.808854 2.433292 1.408307 0.000000 5 C 2.423229 2.797705 2.428331 1.405483 0.000000 6 C 1.399577 2.419846 2.799155 2.429398 1.395557 7 H 4.064432 2.680979 2.192274 3.440524 4.600799 8 H 1.088453 2.157723 3.411370 3.897293 3.408855 9 H 2.156242 1.089523 2.161652 3.420512 3.887194 10 C 3.805153 2.523613 1.502215 2.511014 3.799586 11 C 4.292133 3.795220 2.512278 1.484062 2.503920 12 H 3.407316 3.886069 3.416833 2.165190 1.088383 13 H 2.159989 3.406416 3.888419 3.415396 2.156101 14 H 4.761917 4.227696 2.972368 2.136200 3.076085 15 S 5.326566 4.484487 3.132327 2.785619 4.007608 16 O 6.402585 5.475838 4.086022 3.794727 5.050823 17 O 4.675005 3.544852 2.388373 2.857427 4.178963 18 H 4.431307 3.202422 2.181834 2.949039 4.260099 19 H 4.827365 4.586308 3.428398 2.162275 2.643379 6 7 8 9 10 6 C 0.000000 7 H 4.846546 0.000000 8 H 2.160812 4.753059 0.000000 9 H 3.406685 2.446614 2.483195 0.000000 10 C 4.300589 1.108992 4.679459 2.734165 0.000000 11 C 3.786128 3.978292 5.380414 4.671457 2.898513 12 H 2.153815 5.556114 4.304338 4.975549 4.673565 13 H 1.089266 5.915326 2.487693 4.305157 5.389745 14 H 4.296716 4.296617 5.824306 5.042055 3.190750 15 S 5.129205 3.568408 6.373257 5.091844 2.689756 16 O 6.222818 4.206734 7.453002 5.999143 3.351713 17 O 4.926318 1.996943 5.605773 3.859096 1.432851 18 H 4.855391 1.803602 5.302334 3.384135 1.106932 19 H 4.031684 5.010887 5.896094 5.545179 3.958754 11 12 13 14 15 11 C 0.000000 12 H 2.715115 0.000000 13 H 4.658101 2.478084 0.000000 14 H 1.113229 3.234715 5.143376 0.000000 15 S 1.838549 4.332475 6.079855 2.435866 0.000000 16 O 2.601746 5.298467 7.178922 2.578829 1.466824 17 O 2.733206 4.862751 5.977034 3.286327 1.679487 18 H 3.036930 5.049251 5.927618 2.929649 2.940594 19 H 1.106409 2.405711 4.716685 1.757198 2.411205 16 17 18 19 16 O 0.000000 17 O 2.570712 0.000000 18 H 3.112081 2.085761 0.000000 19 H 3.137670 3.618364 4.140474 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 3.168375 0.455903 -0.085856 2 6 0 2.059898 1.284471 0.097871 3 6 0 0.778833 0.731511 0.222803 4 6 0 0.604752 -0.664700 0.162636 5 6 0 1.724412 -1.489594 -0.040573 6 6 0 2.997669 -0.931176 -0.161269 7 1 0 -0.234610 2.671141 0.093077 8 1 0 4.163189 0.888290 -0.175943 9 1 0 2.192285 2.365021 0.141958 10 6 0 -0.426972 1.615024 0.371424 11 6 0 -0.738530 -1.266628 0.351626 12 1 0 1.601101 -2.569547 -0.096009 13 1 0 3.861428 -1.577223 -0.313072 14 1 0 -0.968990 -1.342911 1.438063 15 16 0 -2.086205 -0.326323 -0.472911 16 8 0 -3.156709 -0.323379 0.529879 17 8 0 -1.418634 1.211018 -0.580652 18 1 0 -0.853919 1.584119 1.392237 19 1 0 -0.789093 -2.307699 -0.019526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250548 0.6888775 0.5675105 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 341.1117989775 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000092 -0.000184 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789621170557E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.000006864 0.000029832 -0.000019900 2 6 0.000008358 -0.000023190 -0.000012749 3 6 0.000026753 -0.000116778 0.000077064 4 6 -0.000107014 0.000265712 0.000019669 5 6 -0.000020281 -0.000025654 0.000005822 6 6 0.000025556 -0.000013135 0.000017248 7 1 -0.000060784 0.000078169 0.000005391 8 1 0.000006923 0.000004476 0.000008784 9 1 -0.000009457 0.000004274 0.000004081 10 6 0.000144865 -0.000079540 -0.000159331 11 6 -0.000926270 -0.000110884 0.000242635 12 1 0.000012918 -0.000004320 -0.000010435 13 1 0.000006623 0.000002760 -0.000006564 14 1 0.000087592 -0.000019011 -0.000055714 15 16 0.001657439 0.000746951 0.000762656 16 8 -0.000813191 -0.000674573 -0.000988979 17 8 -0.000097934 -0.000027618 0.000034860 18 1 -0.000022684 0.000053615 0.000028053 19 1 0.000087452 -0.000091088 0.000047408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657439 RMS 0.000353567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445247 RMS 0.000168766 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -3.89D-06 DEPred=-3.26D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.3045D+00 1.2123D-01 Trust test= 1.19D+00 RLast= 4.04D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00619 0.00838 0.01450 0.01521 Eigenvalues --- 0.01983 0.02008 0.02135 0.02178 0.02205 Eigenvalues --- 0.02290 0.03984 0.06324 0.06651 0.07109 Eigenvalues --- 0.08020 0.10051 0.11342 0.11971 0.12471 Eigenvalues --- 0.13803 0.13931 0.15999 0.16004 0.16064 Eigenvalues --- 0.17294 0.20170 0.22004 0.22504 0.23074 Eigenvalues --- 0.24446 0.25837 0.28378 0.30870 0.33571 Eigenvalues --- 0.33660 0.33690 0.33751 0.34617 0.34984 Eigenvalues --- 0.36548 0.37604 0.38899 0.40415 0.42882 Eigenvalues --- 0.45790 0.46980 0.48896 0.51473 0.56082 Eigenvalues --- 1.46565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.87704361D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55787 -0.46238 -0.18616 0.08366 0.00700 Iteration 1 RMS(Cart)= 0.00063340 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 -0.00001 0.00054 0.00014 0.00069 2.63887 R2 2.64482 -0.00002 -0.00032 -0.00034 -0.00066 2.64416 R3 2.05688 -0.00001 0.00002 -0.00005 -0.00003 2.05685 R4 2.64730 0.00000 -0.00028 -0.00034 -0.00061 2.64669 R5 2.05890 -0.00001 0.00004 -0.00006 -0.00002 2.05888 R6 2.66132 0.00012 0.00042 0.00023 0.00064 2.66196 R7 2.83878 0.00006 -0.00015 -0.00004 -0.00018 2.83859 R8 2.65598 -0.00002 -0.00039 -0.00019 -0.00058 2.65540 R9 2.80447 -0.00014 0.00059 -0.00102 -0.00043 2.80404 R10 2.63722 -0.00002 0.00056 0.00011 0.00068 2.63790 R11 2.05675 -0.00001 -0.00001 -0.00001 -0.00001 2.05673 R12 2.05841 -0.00001 0.00001 -0.00004 -0.00003 2.05838 R13 2.09569 -0.00010 0.00008 -0.00005 0.00002 2.09571 R14 2.70770 -0.00004 0.00007 0.00019 0.00026 2.70796 R15 2.09180 0.00004 -0.00027 0.00010 -0.00017 2.09162 R16 2.10370 -0.00005 -0.00033 -0.00010 -0.00043 2.10327 R17 3.47435 0.00077 0.00038 0.00120 0.00159 3.47594 R18 2.09081 -0.00013 0.00011 -0.00024 -0.00012 2.09069 R19 2.77190 -0.00145 -0.00066 -0.00066 -0.00132 2.77058 R20 3.17377 -0.00002 -0.00059 -0.00019 -0.00079 3.17298 A1 2.09260 0.00002 -0.00009 0.00006 -0.00003 2.09258 A2 2.09534 -0.00002 -0.00037 -0.00018 -0.00055 2.09479 A3 2.09523 -0.00001 0.00046 0.00012 0.00057 2.09580 A4 2.09850 -0.00001 0.00003 -0.00001 0.00003 2.09853 A5 2.09147 0.00000 -0.00038 -0.00012 -0.00050 2.09096 A6 2.09321 0.00001 0.00035 0.00012 0.00047 2.09369 A7 2.09504 -0.00002 0.00007 -0.00004 0.00003 2.09507 A8 2.10679 0.00000 0.00012 0.00007 0.00019 2.10699 A9 2.08070 0.00002 -0.00019 -0.00004 -0.00023 2.08047 A10 2.08240 0.00000 -0.00012 0.00002 -0.00009 2.08230 A11 2.10430 -0.00007 0.00023 -0.00023 -0.00001 2.10429 A12 2.09605 0.00007 -0.00011 0.00022 0.00011 2.09616 A13 2.09958 -0.00001 0.00013 -0.00004 0.00008 2.09966 A14 2.09379 0.00000 0.00031 0.00017 0.00048 2.09427 A15 2.08979 0.00001 -0.00044 -0.00013 -0.00057 2.08922 A16 2.09808 0.00002 -0.00003 0.00000 -0.00003 2.09805 A17 2.09278 -0.00001 0.00042 0.00015 0.00057 2.09335 A18 2.09233 -0.00001 -0.00039 -0.00015 -0.00055 2.09178 A19 1.97799 -0.00004 0.00039 -0.00016 0.00023 1.97823 A20 1.90071 0.00013 -0.00015 0.00020 0.00005 1.90076 A21 1.96537 -0.00005 0.00033 -0.00030 0.00002 1.96539 A22 1.79445 -0.00003 -0.00023 0.00017 -0.00006 1.79439 A23 1.90176 0.00004 -0.00017 -0.00002 -0.00020 1.90157 A24 1.91554 -0.00004 -0.00024 0.00017 -0.00007 1.91547 A25 1.91714 0.00003 0.00035 0.00025 0.00060 1.91774 A26 1.98114 0.00008 0.00021 0.00040 0.00060 1.98174 A27 1.96091 -0.00002 -0.00043 -0.00007 -0.00049 1.96042 A28 1.89756 -0.00012 -0.00018 -0.00064 -0.00081 1.89675 A29 1.82704 0.00003 0.00009 0.00023 0.00032 1.82735 A30 1.87265 -0.00001 -0.00007 -0.00021 -0.00028 1.87238 A31 1.80225 -0.00001 0.00046 -0.00031 0.00014 1.80239 A32 1.77783 -0.00016 0.00005 -0.00062 -0.00058 1.77725 A33 1.90933 0.00010 0.00004 0.00090 0.00094 1.91027 A34 2.08353 0.00006 -0.00033 0.00037 0.00003 2.08357 D1 0.01312 0.00000 -0.00005 0.00010 0.00005 0.01317 D2 -3.12615 0.00001 -0.00023 0.00032 0.00009 -3.12605 D3 -3.13449 0.00000 0.00019 -0.00020 -0.00002 -3.13450 D4 0.00943 0.00000 0.00001 0.00002 0.00002 0.00946 D5 -0.01073 0.00000 0.00005 -0.00020 -0.00015 -0.01087 D6 3.13255 -0.00001 0.00009 -0.00030 -0.00021 3.13235 D7 3.13688 0.00000 -0.00018 0.00011 -0.00007 3.13680 D8 -0.00302 -0.00001 -0.00015 0.00001 -0.00013 -0.00316 D9 -0.00057 0.00001 -0.00003 0.00012 0.00009 -0.00048 D10 -3.10306 0.00002 -0.00001 0.00032 0.00032 -3.10274 D11 3.13869 0.00000 0.00015 -0.00010 0.00005 3.13874 D12 0.03620 0.00002 0.00017 0.00011 0.00027 0.03648 D13 -0.01425 -0.00001 0.00011 -0.00025 -0.00014 -0.01439 D14 3.09561 0.00000 0.00020 -0.00004 0.00016 3.09576 D15 3.08882 -0.00003 0.00010 -0.00045 -0.00035 3.08847 D16 -0.08451 -0.00002 0.00018 -0.00024 -0.00006 -0.08456 D17 0.27797 -0.00003 0.00006 -0.00023 -0.00017 0.27780 D18 2.26355 -0.00001 -0.00009 0.00001 -0.00007 2.26348 D19 -1.89077 -0.00001 -0.00028 0.00018 -0.00011 -1.89088 D20 -2.82484 -0.00002 0.00008 -0.00003 0.00005 -2.82479 D21 -0.83925 0.00000 -0.00007 0.00021 0.00015 -0.83911 D22 1.28960 0.00000 -0.00027 0.00038 0.00011 1.28971 D23 0.01667 0.00001 -0.00011 0.00016 0.00005 0.01672 D24 -3.13389 0.00001 -0.00018 0.00023 0.00005 -3.13384 D25 -3.09334 0.00000 -0.00021 -0.00004 -0.00025 -3.09359 D26 0.03928 0.00001 -0.00027 0.00003 -0.00024 0.03904 D27 -1.42108 0.00002 -0.00177 0.00093 -0.00084 -1.42193 D28 0.70729 -0.00006 -0.00159 0.00055 -0.00103 0.70626 D29 2.83602 -0.00003 -0.00184 0.00052 -0.00133 2.83469 D30 1.68853 0.00003 -0.00168 0.00113 -0.00055 1.68798 D31 -2.46628 -0.00005 -0.00150 0.00076 -0.00074 -2.46702 D32 -0.33756 -0.00002 -0.00176 0.00073 -0.00103 -0.33859 D33 -0.00426 0.00000 0.00003 0.00007 0.00010 -0.00416 D34 3.13565 0.00000 -0.00001 0.00016 0.00016 3.13580 D35 -3.13690 0.00000 0.00009 -0.00001 0.00008 -3.13681 D36 0.00301 0.00000 0.00006 0.00009 0.00015 0.00315 D37 1.10281 0.00001 0.00186 -0.00028 0.00159 1.10440 D38 -3.07766 0.00001 0.00213 -0.00028 0.00185 -3.07581 D39 -1.05597 0.00002 0.00171 -0.00015 0.00157 -1.05441 D40 -2.39532 -0.00003 0.00235 -0.00133 0.00102 -2.39430 D41 -0.41502 0.00002 0.00255 -0.00067 0.00188 -0.41313 D42 -0.25609 -0.00002 0.00282 -0.00121 0.00161 -0.25448 D43 1.72421 0.00002 0.00302 -0.00055 0.00247 1.72668 D44 1.71079 -0.00006 0.00280 -0.00135 0.00145 1.71224 D45 -2.59210 -0.00001 0.00301 -0.00070 0.00231 -2.58979 D46 -0.46581 0.00000 -0.00265 0.00048 -0.00217 -0.46797 D47 1.43331 -0.00005 -0.00210 0.00017 -0.00194 1.43137 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.002869 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.842025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408012 -1.539212 -0.101377 2 6 0 -3.038796 -1.500588 0.170226 3 6 0 -2.363359 -0.274545 0.217057 4 6 0 -3.064371 0.925869 -0.010701 5 6 0 -4.438307 0.875578 -0.301031 6 6 0 -5.104855 -0.350192 -0.343215 7 1 0 -0.378216 -1.200263 0.310286 8 1 0 -4.930752 -2.493464 -0.130402 9 1 0 -2.494804 -2.428453 0.343949 10 6 0 -0.881737 -0.223411 0.459004 11 6 0 -2.373123 2.234744 0.093158 12 1 0 -4.989336 1.795744 -0.486027 13 1 0 -6.171142 -0.380194 -0.563665 14 1 0 -2.307543 2.544475 1.160181 15 16 0 -0.679292 2.230109 -0.623968 16 8 0 0.106122 2.977241 0.363175 17 8 0 -0.275829 0.602229 -0.543320 18 1 0 -0.627917 0.162380 1.464904 19 1 0 -2.937027 3.048180 -0.401140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396429 0.000000 3 C 2.425158 1.400568 0.000000 4 C 2.808954 2.433328 1.408647 0.000000 5 C 2.423219 2.797656 2.428293 1.405176 0.000000 6 C 1.399230 2.419841 2.799183 2.429500 1.395915 7 H 4.064924 2.681137 2.192359 3.440770 4.600778 8 H 1.088437 2.157702 3.411134 3.897377 3.409114 9 H 2.156254 1.089514 2.161643 3.420770 3.887136 10 C 3.805257 2.523386 1.502118 2.511048 3.799292 11 C 4.292012 3.794966 2.512366 1.483834 2.503538 12 H 3.407026 3.886011 3.417042 2.165203 1.088375 13 H 2.160014 3.406680 3.888431 3.415200 2.156075 14 H 4.762352 4.228153 2.973125 2.136267 3.075794 15 S 5.327686 4.485098 3.133161 2.786708 4.008645 16 O 6.402466 5.475281 4.085805 3.794725 5.050742 17 O 4.675043 3.544711 2.388449 2.857341 4.178475 18 H 4.431453 3.202186 2.181694 2.949006 4.259842 19 H 4.826782 4.585641 3.428085 2.161680 2.642737 6 7 8 9 10 6 C 0.000000 7 H 4.846730 0.000000 8 H 2.160836 4.753121 0.000000 9 H 3.406425 2.447351 2.482555 0.000000 10 C 4.300506 1.109004 4.679216 2.734490 0.000000 11 C 3.786116 3.978200 5.380279 4.671522 2.898380 12 H 2.153783 5.556311 4.304324 4.975479 4.673589 13 H 1.089250 5.915597 2.488411 4.305182 5.389642 14 H 4.297005 4.297404 5.824745 5.042947 3.191515 15 S 5.130534 3.568043 6.374218 5.092656 2.689530 16 O 6.222948 4.205820 7.452673 5.998893 3.351004 17 O 4.926118 1.997024 5.605545 3.859551 1.432990 18 H 4.855409 1.803410 5.302160 3.384409 1.106840 19 H 4.031348 5.010280 5.895596 5.544748 3.958203 11 12 13 14 15 11 C 0.000000 12 H 2.715280 0.000000 13 H 4.657710 2.477377 0.000000 14 H 1.113001 3.234596 5.143222 0.000000 15 S 1.839389 4.334071 6.080932 2.435818 0.000000 16 O 2.602089 5.299129 7.178819 2.578427 1.466128 17 O 2.732920 4.862603 5.976645 3.286655 1.679071 18 H 3.036795 5.049355 5.927632 2.930593 2.939647 19 H 1.106343 2.405779 4.715894 1.757183 2.411692 16 17 18 19 16 O 0.000000 17 O 2.570662 0.000000 18 H 3.110637 2.085761 0.000000 19 H 3.138465 3.617301 4.140284 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 3.168631 0.455981 -0.085541 2 6 0 2.059726 1.284579 0.098224 3 6 0 0.779001 0.731584 0.222844 4 6 0 0.605010 -0.664974 0.162507 5 6 0 1.724588 -1.489455 -0.040706 6 6 0 2.998125 -0.930755 -0.161268 7 1 0 -0.235168 2.670915 0.092867 8 1 0 4.163151 0.889062 -0.175358 9 1 0 2.192491 2.365070 0.142416 10 6 0 -0.427058 1.614656 0.371047 11 6 0 -0.738086 -1.266918 0.350980 12 1 0 1.601991 -2.569468 -0.096397 13 1 0 3.861569 -1.577156 -0.313242 14 1 0 -0.969085 -1.344355 1.436988 15 16 0 -2.087127 -0.326006 -0.472504 16 8 0 -3.156309 -0.323110 0.530678 17 8 0 -1.418431 1.210311 -0.581395 18 1 0 -0.854322 1.583639 1.391624 19 1 0 -0.788304 -2.307422 -0.021610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255692 0.6887551 0.5674578 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 341.1137226632 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000019 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789649000985E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000193715 -0.000060831 0.000026750 2 6 -0.000192231 -0.000118081 -0.000043343 3 6 0.000004617 0.000051184 0.000034934 4 6 0.000017628 0.000070206 0.000043083 5 6 -0.000200962 -0.000167850 -0.000019053 6 6 0.000047918 0.000207459 0.000004643 7 1 -0.000081549 0.000077954 -0.000006359 8 1 -0.000023048 0.000015781 0.000002049 9 1 0.000013495 0.000016434 0.000007184 10 6 0.000224445 -0.000091838 -0.000189212 11 6 -0.000681489 0.000033396 0.000104347 12 1 0.000037059 0.000013769 -0.000007191 13 1 0.000000898 -0.000029682 -0.000000086 14 1 0.000062079 -0.000019344 0.000027398 15 16 0.001072431 0.000529332 0.000409197 16 8 -0.000516688 -0.000403652 -0.000598409 17 8 -0.000067386 -0.000154588 0.000088909 18 1 -0.000012612 0.000072093 0.000071800 19 1 0.000101679 -0.000041740 0.000043361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072431 RMS 0.000239117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885400 RMS 0.000112253 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= -2.78D-06 DEPred=-1.84D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-03 DXNew= 1.3045D+00 2.2679D-02 Trust test= 1.51D+00 RLast= 7.56D-03 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00129 0.00637 0.00836 0.01451 0.01512 Eigenvalues --- 0.01984 0.02009 0.02134 0.02177 0.02206 Eigenvalues --- 0.02292 0.04033 0.06170 0.06788 0.07110 Eigenvalues --- 0.07222 0.09891 0.11400 0.12034 0.12696 Eigenvalues --- 0.13742 0.14638 0.15998 0.16003 0.16062 Eigenvalues --- 0.17427 0.19713 0.22001 0.22464 0.22681 Eigenvalues --- 0.24080 0.24640 0.28468 0.32253 0.33594 Eigenvalues --- 0.33657 0.33689 0.33762 0.34486 0.34671 Eigenvalues --- 0.36535 0.37334 0.39017 0.40150 0.43023 Eigenvalues --- 0.45261 0.46769 0.48876 0.53004 0.56058 Eigenvalues --- 0.97433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.65696146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95114 -1.14907 0.13332 0.06921 -0.00460 Iteration 1 RMS(Cart)= 0.00055499 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63887 -0.00014 0.00038 -0.00023 0.00016 2.63902 R2 2.64416 0.00007 -0.00044 0.00024 -0.00020 2.64396 R3 2.05685 0.00000 -0.00004 0.00003 -0.00001 2.05684 R4 2.64669 0.00009 -0.00040 0.00029 -0.00011 2.64658 R5 2.05888 -0.00001 -0.00003 0.00001 -0.00002 2.05886 R6 2.66196 0.00004 0.00046 -0.00001 0.00045 2.66240 R7 2.83859 0.00009 -0.00011 0.00026 0.00015 2.83874 R8 2.65540 0.00008 -0.00034 0.00015 -0.00019 2.65520 R9 2.80404 0.00000 -0.00059 0.00049 -0.00010 2.80394 R10 2.63790 -0.00014 0.00036 -0.00022 0.00015 2.63804 R11 2.05673 -0.00001 -0.00001 -0.00002 -0.00003 2.05670 R12 2.05838 0.00000 -0.00003 0.00002 -0.00001 2.05838 R13 2.09571 -0.00010 -0.00010 0.00002 -0.00009 2.09563 R14 2.70796 -0.00009 0.00015 -0.00027 -0.00012 2.70784 R15 2.09162 0.00009 0.00000 -0.00002 -0.00002 2.09161 R16 2.10327 0.00002 -0.00025 0.00019 -0.00006 2.10321 R17 3.47594 0.00055 0.00144 0.00080 0.00224 3.47818 R18 2.09069 -0.00010 -0.00020 -0.00040 -0.00059 2.09009 R19 2.77058 -0.00089 -0.00094 -0.00038 -0.00132 2.76927 R20 3.17298 0.00009 -0.00066 0.00014 -0.00052 3.17247 A1 2.09258 0.00002 0.00001 0.00001 0.00002 2.09260 A2 2.09479 0.00002 -0.00034 0.00016 -0.00018 2.09461 A3 2.09580 -0.00004 0.00032 -0.00016 0.00016 2.09596 A4 2.09853 -0.00001 0.00001 -0.00004 -0.00003 2.09850 A5 2.09096 0.00003 -0.00029 0.00013 -0.00016 2.09081 A6 2.09369 -0.00002 0.00028 -0.00009 0.00019 2.09388 A7 2.09507 -0.00002 0.00001 0.00000 0.00001 2.09508 A8 2.10699 -0.00002 0.00003 -0.00001 0.00003 2.10701 A9 2.08047 0.00004 -0.00005 0.00001 -0.00004 2.08043 A10 2.08230 -0.00002 -0.00007 -0.00002 -0.00009 2.08222 A11 2.10429 -0.00004 -0.00005 -0.00020 -0.00024 2.10405 A12 2.09616 0.00005 0.00013 0.00020 0.00033 2.09649 A13 2.09966 -0.00001 0.00005 -0.00001 0.00003 2.09970 A14 2.09427 -0.00004 0.00026 -0.00021 0.00004 2.09431 A15 2.08922 0.00004 -0.00030 0.00022 -0.00008 2.08914 A16 2.09805 0.00003 -0.00001 0.00006 0.00005 2.09811 A17 2.09335 -0.00004 0.00033 -0.00020 0.00013 2.09348 A18 2.09178 0.00002 -0.00032 0.00014 -0.00018 2.09160 A19 1.97823 -0.00004 0.00004 -0.00018 -0.00014 1.97809 A20 1.90076 0.00008 0.00030 -0.00004 0.00026 1.90102 A21 1.96539 -0.00004 -0.00024 0.00027 0.00003 1.96542 A22 1.79439 -0.00001 0.00002 -0.00008 -0.00006 1.79433 A23 1.90157 0.00005 0.00000 0.00018 0.00018 1.90175 A24 1.91547 -0.00002 -0.00010 -0.00019 -0.00029 1.91518 A25 1.91774 0.00001 0.00048 -0.00031 0.00017 1.91791 A26 1.98174 0.00002 0.00068 -0.00040 0.00028 1.98202 A27 1.96042 0.00004 -0.00031 0.00104 0.00073 1.96114 A28 1.89675 -0.00007 -0.00092 -0.00059 -0.00151 1.89524 A29 1.82735 0.00002 0.00026 0.00034 0.00060 1.82796 A30 1.87238 -0.00002 -0.00026 -0.00007 -0.00033 1.87205 A31 1.80239 -0.00003 -0.00004 -0.00042 -0.00047 1.80192 A32 1.77725 -0.00010 -0.00054 -0.00006 -0.00060 1.77665 A33 1.91027 0.00006 0.00114 0.00036 0.00150 1.91177 A34 2.08357 0.00004 0.00038 -0.00012 0.00026 2.08383 D1 0.01317 0.00000 0.00004 0.00004 0.00008 0.01326 D2 -3.12605 0.00000 0.00010 -0.00021 -0.00011 -3.12616 D3 -3.13450 0.00000 -0.00006 0.00041 0.00035 -3.13415 D4 0.00946 0.00000 0.00000 0.00016 0.00016 0.00962 D5 -0.01087 0.00000 -0.00006 -0.00011 -0.00017 -0.01104 D6 3.13235 0.00000 -0.00016 -0.00013 -0.00028 3.13206 D7 3.13680 0.00000 0.00004 -0.00048 -0.00044 3.13637 D8 -0.00316 0.00000 -0.00005 -0.00050 -0.00055 -0.00371 D9 -0.00048 0.00001 0.00001 0.00017 0.00018 -0.00030 D10 -3.10274 0.00001 0.00013 0.00009 0.00021 -3.10253 D11 3.13874 0.00000 -0.00005 0.00042 0.00037 3.13911 D12 0.03648 0.00001 0.00007 0.00034 0.00041 0.03688 D13 -0.01439 -0.00001 -0.00004 -0.00031 -0.00035 -0.01474 D14 3.09576 -0.00001 0.00041 -0.00088 -0.00046 3.09530 D15 3.08847 -0.00002 -0.00015 -0.00023 -0.00038 3.08809 D16 -0.08456 -0.00002 0.00030 -0.00080 -0.00050 -0.08506 D17 0.27780 -0.00002 0.00003 0.00024 0.00027 0.27808 D18 2.26348 -0.00001 0.00026 0.00002 0.00028 2.26377 D19 -1.89088 -0.00001 0.00018 -0.00007 0.00011 -1.89077 D20 -2.82479 -0.00001 0.00015 0.00016 0.00030 -2.82448 D21 -0.83911 0.00000 0.00038 -0.00006 0.00032 -0.83879 D22 1.28971 0.00000 0.00030 -0.00016 0.00014 1.28986 D23 0.01672 0.00001 0.00002 0.00025 0.00027 0.01699 D24 -3.13384 0.00001 0.00012 0.00017 0.00028 -3.13356 D25 -3.09359 0.00001 -0.00043 0.00082 0.00039 -3.09319 D26 0.03904 0.00001 -0.00033 0.00074 0.00041 0.03945 D27 -1.42193 0.00002 -0.00071 0.00219 0.00148 -1.42045 D28 0.70626 -0.00005 -0.00107 0.00092 -0.00015 0.70611 D29 2.83469 -0.00003 -0.00114 0.00133 0.00018 2.83488 D30 1.68798 0.00002 -0.00025 0.00161 0.00136 1.68934 D31 -2.46702 -0.00005 -0.00061 0.00034 -0.00027 -2.46729 D32 -0.33859 -0.00003 -0.00069 0.00075 0.00006 -0.33853 D33 -0.00416 0.00000 0.00003 -0.00004 -0.00001 -0.00417 D34 3.13580 0.00000 0.00013 -0.00002 0.00010 3.13591 D35 -3.13681 0.00000 -0.00007 0.00004 -0.00003 -3.13684 D36 0.00315 0.00000 0.00003 0.00006 0.00009 0.00324 D37 1.10440 0.00000 0.00030 0.00045 0.00075 1.10515 D38 -3.07581 -0.00002 0.00050 0.00018 0.00068 -3.07513 D39 -1.05441 0.00001 0.00047 0.00027 0.00073 -1.05367 D40 -2.39430 -0.00001 0.00010 -0.00073 -0.00063 -2.39493 D41 -0.41313 0.00002 0.00113 -0.00050 0.00062 -0.41251 D42 -0.25448 -0.00003 0.00050 -0.00183 -0.00133 -0.25581 D43 1.72668 -0.00001 0.00153 -0.00160 -0.00007 1.72661 D44 1.71224 -0.00006 0.00023 -0.00175 -0.00151 1.71072 D45 -2.58979 -0.00003 0.00126 -0.00152 -0.00026 -2.59005 D46 -0.46797 0.00000 -0.00084 -0.00009 -0.00094 -0.46891 D47 1.43137 -0.00006 -0.00074 -0.00047 -0.00121 1.43016 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.002231 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-1.374261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408207 -1.539297 -0.101159 2 6 0 -3.038909 -1.500605 0.170444 3 6 0 -2.363537 -0.274582 0.216965 4 6 0 -3.064735 0.925978 -0.010912 5 6 0 -4.438523 0.875455 -0.301402 6 6 0 -5.105001 -0.350449 -0.343366 7 1 0 -0.378354 -1.200122 0.309669 8 1 0 -4.930844 -2.493618 -0.129583 9 1 0 -2.495102 -2.428495 0.344547 10 6 0 -0.881794 -0.223317 0.458632 11 6 0 -2.373359 2.234700 0.093279 12 1 0 -4.989660 1.795467 -0.486741 13 1 0 -6.171231 -0.380407 -0.564074 14 1 0 -2.306550 2.543709 1.160402 15 16 0 -0.678112 2.230352 -0.623546 16 8 0 0.105664 2.977903 0.363548 17 8 0 -0.275875 0.602421 -0.543515 18 1 0 -0.627779 0.162529 1.464452 19 1 0 -2.936387 3.048604 -0.400543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396511 0.000000 3 C 2.425157 1.400508 0.000000 4 C 2.809029 2.433488 1.408883 0.000000 5 C 2.423230 2.797717 2.428345 1.405073 0.000000 6 C 1.399123 2.419834 2.799170 2.429502 1.395993 7 H 4.064915 2.681086 2.192297 3.440888 4.600695 8 H 1.088432 2.157662 3.411052 3.897445 3.409186 9 H 2.156223 1.089503 2.161695 3.421012 3.887187 10 C 3.805359 2.523422 1.502195 2.511291 3.799378 11 C 4.292024 3.794920 2.512348 1.483783 2.503642 12 H 3.406965 3.886054 3.417138 2.165124 1.088359 13 H 2.159993 3.406729 3.888414 3.415106 2.156030 14 H 4.762293 4.227628 2.972556 2.136323 3.076565 15 S 5.328861 4.485958 3.133977 2.787953 4.010015 16 O 6.402818 5.475642 4.086208 3.795003 5.050949 17 O 4.675340 3.544970 2.388680 2.857638 4.178613 18 H 4.431590 3.202190 2.181776 2.949290 4.260080 19 H 4.827497 4.586049 3.428271 2.161904 2.643638 6 7 8 9 10 6 C 0.000000 7 H 4.846606 0.000000 8 H 2.160834 4.753024 0.000000 9 H 3.406328 2.447598 2.482313 0.000000 10 C 4.300563 1.108958 4.679216 2.734700 0.000000 11 C 3.786229 3.978048 5.380278 4.671547 2.898292 12 H 2.153792 5.556254 4.304332 4.975512 4.673733 13 H 1.089246 5.915470 2.488575 4.305135 5.389689 14 H 4.297534 4.296272 5.824572 5.042220 3.190430 15 S 5.131899 3.567757 6.375392 5.093477 2.689440 16 O 6.223238 4.206312 7.452994 5.999457 3.351406 17 O 4.926305 1.996894 5.605847 3.860061 1.432927 18 H 4.855602 1.803484 5.302116 3.384448 1.106832 19 H 4.032335 5.009950 5.896397 5.545134 3.957904 11 12 13 14 15 11 C 0.000000 12 H 2.715581 0.000000 13 H 4.657761 2.477200 0.000000 14 H 1.112970 3.236051 5.143932 0.000000 15 S 1.840576 4.335584 6.082266 2.435667 0.000000 16 O 2.602105 5.299384 7.179007 2.577262 1.465432 17 O 2.732998 4.862751 5.976755 3.285662 1.678796 18 H 3.036620 5.049718 5.927864 2.929289 2.939075 19 H 1.106029 2.407013 4.716893 1.757317 2.412276 16 17 18 19 16 O 0.000000 17 O 2.571235 0.000000 18 H 3.110668 2.085492 0.000000 19 H 3.137341 3.616984 4.139723 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 3.168961 0.455946 -0.085225 2 6 0 2.059952 1.284537 0.098570 3 6 0 0.779278 0.731487 0.222794 4 6 0 0.605331 -0.665305 0.162245 5 6 0 1.724930 -1.489530 -0.041187 6 6 0 2.998505 -0.930660 -0.161458 7 1 0 -0.235010 2.670660 0.092433 8 1 0 4.163454 0.889211 -0.174389 9 1 0 2.192894 2.364976 0.143240 10 6 0 -0.426954 1.614495 0.370753 11 6 0 -0.737783 -1.267013 0.350928 12 1 0 1.602499 -2.569523 -0.097319 13 1 0 3.861873 -1.577090 -0.313710 14 1 0 -0.969359 -1.343212 1.436870 15 16 0 -2.088082 -0.325354 -0.472291 16 8 0 -3.156252 -0.323852 0.530954 17 8 0 -1.418365 1.210190 -0.581571 18 1 0 -0.854443 1.583466 1.391227 19 1 0 -0.788977 -2.307270 -0.021286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257993 0.6885605 0.5673349 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 341.1056778440 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000019 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668508439E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000227947 -0.000090662 0.000057698 2 6 -0.000206362 -0.000088933 -0.000039310 3 6 -0.000006937 0.000166648 0.000006997 4 6 0.000173645 -0.000021121 0.000059686 5 6 -0.000211975 -0.000169968 -0.000025133 6 6 0.000036006 0.000252130 -0.000017213 7 1 -0.000072083 0.000053245 0.000002220 8 1 -0.000031364 0.000017802 -0.000013139 9 1 0.000027099 0.000021655 0.000000255 10 6 0.000144698 -0.000106562 -0.000145939 11 6 -0.000300915 -0.000025337 0.000067858 12 1 0.000034173 0.000024153 -0.000004500 13 1 -0.000004949 -0.000038599 0.000006748 14 1 -0.000002696 -0.000012206 0.000026612 15 16 0.000388092 0.000281617 0.000093836 16 8 -0.000188645 -0.000167127 -0.000224895 17 8 -0.000008740 -0.000141941 0.000054346 18 1 -0.000025639 0.000048385 0.000090976 19 1 0.000028646 -0.000003181 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388092 RMS 0.000123516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337637 RMS 0.000055906 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= -1.95D-06 DEPred=-1.37D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-03 DXNew= 1.3045D+00 1.6529D-02 Trust test= 1.42D+00 RLast= 5.51D-03 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00127 0.00627 0.00842 0.01451 0.01541 Eigenvalues --- 0.01982 0.02011 0.02141 0.02178 0.02206 Eigenvalues --- 0.02291 0.03865 0.05912 0.06404 0.07107 Eigenvalues --- 0.07280 0.09863 0.11467 0.11992 0.12744 Eigenvalues --- 0.13735 0.15111 0.15998 0.16005 0.16066 Eigenvalues --- 0.17316 0.19118 0.22001 0.22465 0.22786 Eigenvalues --- 0.23751 0.24660 0.29062 0.31898 0.33640 Eigenvalues --- 0.33658 0.33687 0.33759 0.34059 0.35551 Eigenvalues --- 0.36076 0.37455 0.38811 0.40464 0.43113 Eigenvalues --- 0.44166 0.46652 0.48734 0.49823 0.57204 Eigenvalues --- 0.77201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.70786298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45900 -0.45162 -0.25190 0.21299 0.03154 Iteration 1 RMS(Cart)= 0.00099969 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00015 -0.00017 -0.00011 -0.00027 2.63875 R2 2.64396 0.00010 0.00008 0.00020 0.00029 2.64424 R3 2.05684 0.00000 -0.00001 0.00002 0.00001 2.05685 R4 2.64658 0.00007 0.00009 0.00012 0.00021 2.64679 R5 2.05886 0.00000 -0.00002 0.00001 -0.00002 2.05885 R6 2.66240 -0.00008 0.00006 -0.00021 -0.00015 2.66225 R7 2.83874 0.00001 0.00013 -0.00007 0.00007 2.83880 R8 2.65520 0.00010 0.00008 0.00016 0.00024 2.65544 R9 2.80394 -0.00006 -0.00027 -0.00013 -0.00040 2.80355 R10 2.63804 -0.00016 -0.00018 -0.00011 -0.00029 2.63775 R11 2.05670 0.00000 -0.00001 0.00002 0.00000 2.05670 R12 2.05838 0.00000 0.00000 0.00003 0.00003 2.05840 R13 2.09563 -0.00008 -0.00016 -0.00007 -0.00023 2.09540 R14 2.70784 -0.00005 -0.00010 -0.00012 -0.00022 2.70762 R15 2.09161 0.00009 0.00015 0.00010 0.00025 2.09186 R16 2.10321 0.00002 0.00012 -0.00009 0.00004 2.10325 R17 3.47818 0.00024 0.00094 0.00020 0.00115 3.47933 R18 2.09009 -0.00002 -0.00033 0.00006 -0.00026 2.08983 R19 2.76927 -0.00034 -0.00030 -0.00023 -0.00054 2.76873 R20 3.17247 0.00011 -0.00016 0.00034 0.00017 3.17264 A1 2.09260 0.00001 0.00006 -0.00002 0.00004 2.09263 A2 2.09461 0.00003 0.00008 0.00015 0.00023 2.09484 A3 2.09596 -0.00004 -0.00014 -0.00013 -0.00027 2.09569 A4 2.09850 0.00000 -0.00006 0.00002 -0.00004 2.09846 A5 2.09081 0.00003 0.00011 0.00012 0.00023 2.09104 A6 2.09388 -0.00004 -0.00006 -0.00014 -0.00020 2.09368 A7 2.09508 -0.00001 -0.00001 0.00000 0.00000 2.09508 A8 2.10701 -0.00004 0.00002 -0.00011 -0.00009 2.10693 A9 2.08043 0.00005 -0.00001 0.00009 0.00008 2.08051 A10 2.08222 0.00000 0.00001 0.00002 0.00003 2.08225 A11 2.10405 0.00002 -0.00035 0.00008 -0.00026 2.10378 A12 2.09649 -0.00001 0.00034 -0.00009 0.00025 2.09674 A13 2.09970 -0.00001 -0.00006 0.00000 -0.00006 2.09964 A14 2.09431 -0.00004 -0.00014 -0.00014 -0.00028 2.09403 A15 2.08914 0.00005 0.00020 0.00014 0.00034 2.08948 A16 2.09811 0.00001 0.00005 -0.00003 0.00003 2.09813 A17 2.09348 -0.00004 -0.00015 -0.00012 -0.00027 2.09321 A18 2.09160 0.00004 0.00010 0.00015 0.00025 2.09185 A19 1.97809 -0.00002 -0.00019 -0.00002 -0.00021 1.97788 A20 1.90102 0.00000 0.00021 -0.00005 0.00016 1.90118 A21 1.96542 -0.00005 -0.00021 -0.00026 -0.00047 1.96495 A22 1.79433 0.00001 0.00007 0.00013 0.00020 1.79453 A23 1.90175 0.00003 0.00026 0.00011 0.00038 1.90213 A24 1.91518 0.00003 -0.00013 0.00014 0.00001 1.91519 A25 1.91791 -0.00001 0.00005 0.00000 0.00005 1.91796 A26 1.98202 -0.00002 -0.00003 -0.00018 -0.00021 1.98181 A27 1.96114 0.00002 0.00059 -0.00002 0.00056 1.96170 A28 1.89524 0.00001 -0.00070 0.00022 -0.00048 1.89476 A29 1.82796 0.00000 0.00017 0.00009 0.00025 1.82821 A30 1.87205 -0.00001 -0.00010 -0.00007 -0.00018 1.87187 A31 1.80192 0.00000 -0.00043 0.00014 -0.00029 1.80164 A32 1.77665 -0.00005 -0.00037 0.00006 -0.00030 1.77635 A33 1.91177 0.00001 0.00094 -0.00029 0.00065 1.91242 A34 2.08383 0.00001 0.00048 -0.00021 0.00028 2.08411 D1 0.01326 0.00000 0.00004 0.00007 0.00012 0.01337 D2 -3.12616 0.00000 -0.00002 0.00021 0.00018 -3.12598 D3 -3.13415 0.00000 0.00011 -0.00010 0.00001 -3.13414 D4 0.00962 0.00000 0.00004 0.00003 0.00007 0.00969 D5 -0.01104 0.00000 -0.00001 -0.00005 -0.00006 -0.01110 D6 3.13206 0.00000 -0.00009 -0.00009 -0.00017 3.13189 D7 3.13637 0.00000 -0.00008 0.00013 0.00005 3.13641 D8 -0.00371 0.00000 -0.00015 0.00009 -0.00007 -0.00378 D9 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D10 -3.10253 0.00001 -0.00004 0.00038 0.00034 -3.10219 D11 3.13911 0.00000 0.00007 -0.00013 -0.00006 3.13905 D12 0.03688 0.00000 0.00002 0.00025 0.00027 0.03715 D13 -0.01474 -0.00001 -0.00008 -0.00011 -0.00019 -0.01493 D14 3.09530 -0.00001 0.00000 0.00026 0.00027 3.09557 D15 3.08809 -0.00001 -0.00003 -0.00048 -0.00052 3.08757 D16 -0.08506 -0.00001 0.00005 -0.00011 -0.00006 -0.08512 D17 0.27808 -0.00002 -0.00025 -0.00064 -0.00090 0.27718 D18 2.26377 -0.00002 -0.00014 -0.00054 -0.00067 2.26309 D19 -1.89077 -0.00001 -0.00029 -0.00057 -0.00086 -1.89163 D20 -2.82448 -0.00002 -0.00030 -0.00027 -0.00057 -2.82505 D21 -0.83879 -0.00001 -0.00018 -0.00016 -0.00034 -0.83913 D22 1.28986 -0.00001 -0.00033 -0.00020 -0.00053 1.28933 D23 0.01699 0.00000 0.00011 0.00014 0.00024 0.01723 D24 -3.13356 0.00001 0.00019 0.00028 0.00047 -3.13309 D25 -3.09319 0.00000 0.00004 -0.00024 -0.00020 -3.09339 D26 0.03945 0.00001 0.00012 -0.00010 0.00002 0.03947 D27 -1.42045 0.00000 0.00190 -0.00008 0.00182 -1.41863 D28 0.70611 -0.00001 0.00101 0.00008 0.00109 0.70720 D29 2.83488 -0.00001 0.00131 -0.00017 0.00113 2.83601 D30 1.68934 0.00000 0.00198 0.00030 0.00227 1.69161 D31 -2.46729 0.00000 0.00109 0.00046 0.00155 -2.46574 D32 -0.33853 -0.00001 0.00138 0.00020 0.00159 -0.33694 D33 -0.00417 0.00000 -0.00006 -0.00006 -0.00012 -0.00429 D34 3.13591 0.00000 0.00001 -0.00002 -0.00001 3.13590 D35 -3.13684 0.00000 -0.00014 -0.00020 -0.00034 -3.13718 D36 0.00324 0.00000 -0.00007 -0.00016 -0.00023 0.00301 D37 1.10515 -0.00002 -0.00087 0.00010 -0.00077 1.10438 D38 -3.07513 -0.00004 -0.00095 0.00012 -0.00083 -3.07596 D39 -1.05367 0.00002 -0.00066 0.00037 -0.00029 -1.05397 D40 -2.39493 0.00001 -0.00256 0.00029 -0.00227 -2.39720 D41 -0.41251 0.00000 -0.00182 0.00004 -0.00177 -0.41428 D42 -0.25581 -0.00001 -0.00303 0.00032 -0.00270 -0.25851 D43 1.72661 -0.00002 -0.00228 0.00008 -0.00220 1.72441 D44 1.71072 0.00000 -0.00321 0.00049 -0.00272 1.70800 D45 -2.59005 -0.00001 -0.00247 0.00025 -0.00222 -2.59226 D46 -0.46891 0.00001 0.00172 -0.00010 0.00162 -0.46729 D47 1.43016 -0.00002 0.00139 -0.00001 0.00138 1.43154 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005735 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-4.213670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408091 -1.539355 -0.101472 2 6 0 -3.039008 -1.500641 0.170468 3 6 0 -2.363716 -0.274464 0.217422 4 6 0 -3.064940 0.926006 -0.010362 5 6 0 -4.438728 0.875429 -0.301458 6 6 0 -5.104985 -0.350407 -0.343772 7 1 0 -0.378871 -1.200182 0.310548 8 1 0 -4.930880 -2.493588 -0.130285 9 1 0 -2.494965 -2.428400 0.344481 10 6 0 -0.881933 -0.223254 0.459063 11 6 0 -2.373406 2.234392 0.094024 12 1 0 -4.989533 1.795575 -0.487122 13 1 0 -6.171132 -0.380732 -0.564898 14 1 0 -2.304871 2.542390 1.161352 15 16 0 -0.678308 2.229935 -0.624711 16 8 0 0.105515 2.979345 0.360513 17 8 0 -0.275798 0.602054 -0.543145 18 1 0 -0.628345 0.163130 1.464930 19 1 0 -2.936301 3.048993 -0.398484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396366 0.000000 3 C 2.425100 1.400619 0.000000 4 C 2.808978 2.433513 1.408804 0.000000 5 C 2.423244 2.797792 2.428408 1.405201 0.000000 6 C 1.399273 2.419864 2.799154 2.429440 1.395838 7 H 4.064408 2.680713 2.192085 3.440730 4.600560 8 H 1.088439 2.157679 3.411121 3.897401 3.409074 9 H 2.156230 1.089495 2.161668 3.420939 3.887253 10 C 3.805274 2.523485 1.502230 2.511310 3.799512 11 C 4.291774 3.794646 2.511907 1.483573 2.503746 12 H 3.407133 3.886131 3.417069 2.165065 1.088359 13 H 2.159974 3.406635 3.888411 3.415187 2.156053 14 H 4.762236 4.226926 2.971386 2.136192 3.077648 15 S 5.328471 4.485800 3.133975 2.788130 4.009980 16 O 6.403492 5.476715 4.087156 3.795462 5.051219 17 O 4.675099 3.544841 2.388754 2.857992 4.178892 18 H 4.431540 3.202352 2.181577 2.948807 4.259873 19 H 4.827765 4.586221 3.428201 2.162004 2.644066 6 7 8 9 10 6 C 0.000000 7 H 4.846277 0.000000 8 H 2.160813 4.752685 0.000000 9 H 3.406457 2.446942 2.482607 0.000000 10 C 4.300568 1.108836 4.679287 2.734533 0.000000 11 C 3.786077 3.977606 5.380035 4.671095 2.897891 12 H 2.153861 5.555991 4.304380 4.975580 4.673683 13 H 1.089260 5.915082 2.488227 4.305127 5.389706 14 H 4.298175 4.294204 5.824545 5.041048 3.188534 15 S 5.131526 3.567923 6.374989 5.093099 2.689640 16 O 6.223550 4.207799 7.453801 6.000538 3.352820 17 O 4.926254 1.996865 5.605644 3.859564 1.432813 18 H 4.855454 1.803734 5.302327 3.384627 1.106963 19 H 4.032630 5.009857 5.896650 5.545143 3.957704 11 12 13 14 15 11 C 0.000000 12 H 2.715586 0.000000 13 H 4.657872 2.477607 0.000000 14 H 1.112991 3.237685 5.145148 0.000000 15 S 1.841184 4.335234 6.081963 2.435848 0.000000 16 O 2.602118 5.298991 7.179331 2.577253 1.465149 17 O 2.733217 4.862811 5.976731 3.284411 1.678888 18 H 3.035580 5.049291 5.927772 2.926394 2.939520 19 H 1.105889 2.407213 4.717503 1.757395 2.412585 16 17 18 19 16 O 0.000000 17 O 2.571675 0.000000 18 H 3.112773 2.085499 0.000000 19 H 3.135852 3.617557 4.138500 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 3.168876 0.455742 -0.085961 2 6 0 2.060163 1.284373 0.098336 3 6 0 0.779426 0.731365 0.223347 4 6 0 0.605382 -0.665346 0.163069 5 6 0 1.724868 -1.489751 -0.041127 6 6 0 2.998262 -0.931003 -0.162087 7 1 0 -0.234285 2.670629 0.093424 8 1 0 4.163464 0.888675 -0.175754 9 1 0 2.192971 2.364830 0.142773 10 6 0 -0.426671 1.614594 0.371440 11 6 0 -0.737681 -1.266496 0.352255 12 1 0 1.601952 -2.569680 -0.097449 13 1 0 3.861676 -1.577259 -0.314915 14 1 0 -0.969786 -1.340691 1.438243 15 16 0 -2.087882 -0.325000 -0.472670 16 8 0 -3.157017 -0.324929 0.529133 17 8 0 -1.418246 1.210764 -0.580745 18 1 0 -0.853929 1.583045 1.392137 19 1 0 -0.789593 -2.307099 -0.018473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256712 0.6885368 0.5673113 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 341.1028463783 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000009 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675236442E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000138195 -0.000052182 0.000036158 2 6 -0.000138218 -0.000051967 -0.000024019 3 6 -0.000026280 0.000115110 -0.000023518 4 6 0.000124923 -0.000096749 0.000005194 5 6 -0.000128082 -0.000105110 -0.000014638 6 6 0.000023422 0.000150782 -0.000012851 7 1 -0.000022394 0.000019893 0.000003774 8 1 -0.000017330 0.000013670 -0.000008485 9 1 0.000016447 0.000010201 0.000001134 10 6 0.000050160 -0.000049780 -0.000023477 11 6 -0.000074372 0.000044837 0.000067700 12 1 0.000014936 0.000013268 0.000003796 13 1 0.000000352 -0.000022451 0.000008649 14 1 -0.000016776 0.000002185 0.000005899 15 16 0.000104101 0.000133172 0.000025917 16 8 -0.000058506 -0.000085314 -0.000091906 17 8 0.000021559 -0.000066196 0.000011558 18 1 -0.000005583 0.000012836 0.000040299 19 1 -0.000006556 0.000013796 -0.000011184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150782 RMS 0.000061057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136738 RMS 0.000028521 Search for a local minimum. Step number 32 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 25 26 27 28 29 30 31 32 DE= -6.73D-07 DEPred=-4.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.96D-03 DXMaxT set to 7.76D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00122 0.00630 0.00845 0.01453 0.01524 Eigenvalues --- 0.01985 0.02010 0.02142 0.02180 0.02205 Eigenvalues --- 0.02289 0.04084 0.05894 0.06417 0.07156 Eigenvalues --- 0.07612 0.10003 0.11312 0.11892 0.12377 Eigenvalues --- 0.13771 0.14232 0.15998 0.16005 0.16069 Eigenvalues --- 0.17461 0.20113 0.22005 0.22547 0.22955 Eigenvalues --- 0.23784 0.24679 0.28258 0.31112 0.32613 Eigenvalues --- 0.33608 0.33667 0.33692 0.33777 0.34841 Eigenvalues --- 0.35424 0.37360 0.38474 0.39511 0.41898 Eigenvalues --- 0.43764 0.46298 0.47671 0.48930 0.56912 Eigenvalues --- 0.67836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.44848413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59062 -0.60355 -0.16726 0.24968 -0.06949 Iteration 1 RMS(Cart)= 0.00056370 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 -0.00010 -0.00024 -0.00010 -0.00033 2.63842 R2 2.64424 0.00005 0.00025 0.00000 0.00025 2.64449 R3 2.05685 0.00000 0.00001 -0.00002 -0.00001 2.05685 R4 2.64679 0.00005 0.00021 0.00004 0.00025 2.64703 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R6 2.66225 -0.00006 -0.00017 -0.00009 -0.00027 2.66199 R7 2.83880 0.00002 0.00005 0.00006 0.00012 2.83892 R8 2.65544 0.00007 0.00022 0.00005 0.00027 2.65571 R9 2.80355 0.00003 -0.00009 0.00009 0.00000 2.80355 R10 2.63775 -0.00010 -0.00024 -0.00010 -0.00034 2.63741 R11 2.05670 0.00000 0.00000 0.00000 0.00001 2.05671 R12 2.05840 0.00000 0.00002 -0.00002 0.00000 2.05840 R13 2.09540 -0.00003 -0.00011 -0.00003 -0.00015 2.09525 R14 2.70762 0.00000 -0.00017 0.00007 -0.00010 2.70752 R15 2.09186 0.00004 0.00014 0.00003 0.00017 2.09203 R16 2.10325 0.00001 0.00007 -0.00007 0.00000 2.10325 R17 3.47933 0.00009 0.00039 0.00012 0.00051 3.47985 R18 2.08983 0.00002 -0.00012 0.00008 -0.00004 2.08978 R19 2.76873 -0.00014 -0.00014 -0.00016 -0.00030 2.76843 R20 3.17264 0.00007 0.00023 0.00005 0.00027 3.17291 A1 2.09263 0.00000 0.00001 0.00001 0.00002 2.09266 A2 2.09484 0.00002 0.00020 0.00005 0.00025 2.09510 A3 2.09569 -0.00003 -0.00021 -0.00006 -0.00027 2.09542 A4 2.09846 0.00000 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09104 0.00002 0.00018 0.00004 0.00023 2.09127 A6 2.09368 -0.00002 -0.00017 -0.00003 -0.00021 2.09347 A7 2.09508 0.00000 -0.00001 0.00001 0.00000 2.09508 A8 2.10693 -0.00002 -0.00012 0.00005 -0.00007 2.10685 A9 2.08051 0.00003 0.00013 -0.00005 0.00007 2.08058 A10 2.08225 -0.00001 0.00002 -0.00001 0.00001 2.08225 A11 2.10378 0.00003 -0.00005 0.00002 -0.00003 2.10375 A12 2.09674 -0.00002 0.00004 -0.00002 0.00002 2.09675 A13 2.09964 0.00000 -0.00002 -0.00001 -0.00003 2.09961 A14 2.09403 -0.00002 -0.00022 -0.00002 -0.00025 2.09378 A15 2.08948 0.00002 0.00025 0.00003 0.00028 2.08976 A16 2.09813 0.00000 0.00001 0.00001 0.00002 2.09815 A17 2.09321 -0.00003 -0.00022 -0.00006 -0.00028 2.09293 A18 2.09185 0.00002 0.00021 0.00005 0.00026 2.09210 A19 1.97788 0.00000 -0.00015 0.00007 -0.00008 1.97780 A20 1.90118 -0.00003 0.00010 -0.00013 -0.00004 1.90114 A21 1.96495 -0.00001 -0.00024 0.00002 -0.00023 1.96473 A22 1.79453 0.00001 0.00010 0.00002 0.00012 1.79465 A23 1.90213 0.00001 0.00022 -0.00003 0.00019 1.90232 A24 1.91519 0.00003 0.00001 0.00005 0.00006 1.91525 A25 1.91796 0.00000 -0.00008 0.00015 0.00007 1.91803 A26 1.98181 -0.00005 -0.00013 -0.00024 -0.00038 1.98144 A27 1.96170 0.00002 0.00033 -0.00008 0.00025 1.96195 A28 1.89476 0.00003 -0.00015 0.00022 0.00007 1.89483 A29 1.82821 -0.00001 0.00012 -0.00004 0.00008 1.82829 A30 1.87187 0.00001 -0.00008 0.00002 -0.00006 1.87181 A31 1.80164 0.00002 -0.00013 0.00018 0.00005 1.80169 A32 1.77635 0.00000 -0.00002 0.00000 -0.00003 1.77632 A33 1.91242 -0.00002 0.00014 -0.00012 0.00003 1.91245 A34 2.08411 0.00001 0.00007 0.00004 0.00012 2.08423 D1 0.01337 0.00000 0.00005 -0.00009 -0.00004 0.01333 D2 -3.12598 0.00000 0.00008 -0.00019 -0.00011 -3.12609 D3 -3.13414 0.00000 0.00002 0.00002 0.00004 -3.13410 D4 0.00969 0.00000 0.00004 -0.00007 -0.00003 0.00966 D5 -0.01110 0.00000 -0.00002 0.00015 0.00013 -0.01097 D6 3.13189 0.00000 -0.00007 0.00029 0.00022 3.13211 D7 3.13641 0.00000 0.00002 0.00003 0.00005 3.13646 D8 -0.00378 0.00000 -0.00004 0.00017 0.00013 -0.00364 D9 -0.00029 0.00000 0.00000 -0.00013 -0.00013 -0.00043 D10 -3.10219 0.00000 0.00016 -0.00037 -0.00021 -3.10241 D11 3.13905 0.00000 -0.00002 -0.00004 -0.00006 3.13899 D12 0.03715 0.00000 0.00013 -0.00028 -0.00014 0.03701 D13 -0.01493 0.00000 -0.00009 0.00030 0.00021 -0.01472 D14 3.09557 -0.00001 0.00011 -0.00013 -0.00002 3.09554 D15 3.08757 0.00000 -0.00025 0.00054 0.00029 3.08786 D16 -0.08512 0.00000 -0.00005 0.00011 0.00006 -0.08506 D17 0.27718 0.00000 -0.00029 -0.00009 -0.00038 0.27680 D18 2.26309 -0.00001 -0.00019 -0.00011 -0.00030 2.26280 D19 -1.89163 0.00000 -0.00027 -0.00012 -0.00039 -1.89202 D20 -2.82505 -0.00001 -0.00013 -0.00033 -0.00046 -2.82551 D21 -0.83913 -0.00002 -0.00003 -0.00035 -0.00038 -0.83951 D22 1.28933 -0.00001 -0.00011 -0.00036 -0.00048 1.28885 D23 0.01723 0.00000 0.00013 -0.00024 -0.00011 0.01712 D24 -3.13309 0.00000 0.00025 -0.00037 -0.00013 -3.13321 D25 -3.09339 0.00001 -0.00007 0.00018 0.00012 -3.09328 D26 0.03947 0.00000 0.00005 0.00005 0.00010 0.03958 D27 -1.41863 0.00000 0.00065 0.00021 0.00086 -1.41777 D28 0.70720 0.00001 0.00030 0.00043 0.00073 0.70794 D29 2.83601 0.00000 0.00035 0.00021 0.00056 2.83657 D30 1.69161 -0.00001 0.00085 -0.00023 0.00063 1.69224 D31 -2.46574 0.00000 0.00050 0.00000 0.00050 -2.46524 D32 -0.33694 -0.00001 0.00055 -0.00022 0.00033 -0.33661 D33 -0.00429 0.00000 -0.00008 0.00002 -0.00006 -0.00435 D34 3.13590 0.00000 -0.00002 -0.00012 -0.00014 3.13576 D35 -3.13718 0.00000 -0.00019 0.00015 -0.00004 -3.13722 D36 0.00301 0.00000 -0.00014 0.00001 -0.00013 0.00288 D37 1.10438 -0.00001 -0.00046 -0.00007 -0.00053 1.10384 D38 -3.07596 -0.00002 -0.00054 -0.00004 -0.00058 -3.07654 D39 -1.05397 0.00001 -0.00023 -0.00004 -0.00027 -1.05423 D40 -2.39720 0.00001 -0.00068 -0.00059 -0.00126 -2.39846 D41 -0.41428 0.00000 -0.00057 -0.00065 -0.00122 -0.41551 D42 -0.25851 0.00000 -0.00098 -0.00040 -0.00138 -0.25989 D43 1.72441 -0.00001 -0.00088 -0.00046 -0.00134 1.72307 D44 1.70800 0.00002 -0.00095 -0.00033 -0.00128 1.70672 D45 -2.59226 0.00000 -0.00084 -0.00040 -0.00124 -2.59351 D46 -0.46729 0.00001 0.00064 0.00051 0.00115 -0.46614 D47 1.43154 0.00002 0.00054 0.00067 0.00121 1.43275 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003530 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.557920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407953 -1.539407 -0.101799 2 6 0 -3.039062 -1.500708 0.170209 3 6 0 -2.363770 -0.274393 0.217432 4 6 0 -3.064934 0.925953 -0.010319 5 6 0 -4.438859 0.875373 -0.301456 6 6 0 -5.104966 -0.350335 -0.343911 7 1 0 -0.379085 -1.200227 0.311365 8 1 0 -4.930954 -2.493513 -0.130842 9 1 0 -2.494809 -2.428349 0.344189 10 6 0 -0.881988 -0.223243 0.459472 11 6 0 -2.373441 2.234336 0.094383 12 1 0 -4.989465 1.795676 -0.486958 13 1 0 -6.171136 -0.380958 -0.564890 14 1 0 -2.304302 2.541834 1.161817 15 16 0 -0.678486 2.229669 -0.625384 16 8 0 0.105681 2.979981 0.358645 17 8 0 -0.275589 0.601790 -0.542726 18 1 0 -0.628861 0.163482 1.465424 19 1 0 -2.936317 3.049264 -0.397556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396191 0.000000 3 C 2.425047 1.400749 0.000000 4 C 2.808927 2.433504 1.408663 0.000000 5 C 2.423217 2.797796 2.428415 1.405344 0.000000 6 C 1.399406 2.419842 2.799112 2.429388 1.395658 7 H 4.064176 2.680614 2.192024 3.440626 4.600591 8 H 1.088436 2.157673 3.411191 3.897346 3.408909 9 H 2.156211 1.089495 2.161659 3.420828 3.887258 10 C 3.805226 2.523601 1.502291 2.511296 3.799645 11 C 4.291721 3.794648 2.511763 1.483574 2.503881 12 H 3.407240 3.886140 3.416961 2.165046 1.088364 13 H 2.159924 3.406478 3.888369 3.415268 2.156049 14 H 4.762206 4.226737 2.970948 2.136243 3.078083 15 S 5.328133 4.485643 3.133822 2.788030 4.009919 16 O 6.403887 5.477361 4.087674 3.795782 5.051530 17 O 4.674994 3.544792 2.388731 2.858143 4.179219 18 H 4.431428 3.202527 2.181543 2.948496 4.259664 19 H 4.827949 4.586410 3.428223 2.162162 2.644366 6 7 8 9 10 6 C 0.000000 7 H 4.846200 0.000000 8 H 2.160762 4.752647 0.000000 9 H 3.406544 2.446559 2.482882 0.000000 10 C 4.300595 1.108759 4.679394 2.734406 0.000000 11 C 3.786008 3.977532 5.379978 4.670950 2.897830 12 H 2.153873 5.555930 4.304345 4.975591 4.673664 13 H 1.089260 5.914971 2.487838 4.305068 5.389738 14 H 4.298322 4.293338 5.824516 5.040588 3.187776 15 S 5.131215 3.568098 6.374677 5.092763 2.689814 16 O 6.223779 4.208488 7.454289 6.001066 3.353550 17 O 4.926352 1.996859 5.605620 3.859183 1.432759 18 H 4.855226 1.803869 5.302424 3.384748 1.107054 19 H 4.032765 5.010008 5.896787 5.545211 3.957786 11 12 13 14 15 11 C 0.000000 12 H 2.715503 0.000000 13 H 4.657992 2.477934 0.000000 14 H 1.112991 3.238103 5.145545 0.000000 15 S 1.841455 4.334979 6.081795 2.436146 0.000000 16 O 2.602281 5.298880 7.179642 2.577804 1.464991 17 O 2.733514 4.863033 5.976935 3.284039 1.679032 18 H 3.035087 5.048833 5.927512 2.925036 2.939909 19 H 1.105867 2.407258 4.717889 1.757434 2.412766 16 17 18 19 16 O 0.000000 17 O 2.571698 0.000000 18 H 3.114029 2.085566 0.000000 19 H 3.135345 3.618104 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 3.168783 0.455718 -0.086466 2 6 0 2.060284 1.284305 0.097987 3 6 0 0.779459 0.731276 0.223458 4 6 0 0.605383 -0.665294 0.163301 5 6 0 1.724925 -1.489839 -0.041004 6 6 0 2.998128 -0.931173 -0.162281 7 1 0 -0.233990 2.670662 0.094332 8 1 0 4.163466 0.888353 -0.176600 9 1 0 2.192899 2.364791 0.142307 10 6 0 -0.426548 1.614654 0.372025 11 6 0 -0.737644 -1.266366 0.352994 12 1 0 1.601711 -2.569750 -0.097083 13 1 0 3.861701 -1.577232 -0.315049 14 1 0 -0.969803 -1.339714 1.439029 15 16 0 -2.087671 -0.324914 -0.472870 16 8 0 -3.157524 -0.325387 0.527937 17 8 0 -1.418288 1.211181 -0.580057 18 1 0 -0.853530 1.582646 1.392922 19 1 0 -0.789845 -2.307168 -0.017069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255864 0.6885316 0.5672923 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 341.1000921135 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000006 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677478085E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.000046418 -0.000031258 0.000019115 2 6 -0.000039857 -0.000018575 -0.000005602 3 6 -0.000002430 0.000047486 -0.000015843 4 6 0.000067776 -0.000045086 0.000013268 5 6 -0.000039092 -0.000021747 -0.000007947 6 6 -0.000005615 0.000057926 -0.000009452 7 1 0.000003373 -0.000000245 0.000003663 8 1 -0.000005522 0.000001623 -0.000006107 9 1 0.000007781 0.000002286 -0.000001045 10 6 -0.000020727 -0.000002355 0.000018093 11 6 0.000004450 0.000022506 0.000036768 12 1 0.000002877 0.000004880 0.000001463 13 1 -0.000001656 -0.000006281 0.000001797 14 1 -0.000012772 0.000001077 -0.000013628 15 16 -0.000017617 0.000036472 -0.000005035 16 8 0.000000349 -0.000028168 -0.000015488 17 8 0.000023461 -0.000015702 -0.000003948 18 1 -0.000000557 -0.000007449 -0.000001648 19 1 -0.000010640 0.000002610 -0.000008423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067776 RMS 0.000021889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034589 RMS 0.000010473 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= -2.24D-07 DEPred=-1.56D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.37D-03 DXMaxT set to 7.76D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.00632 0.00824 0.01458 0.01573 Eigenvalues --- 0.01986 0.02011 0.02146 0.02179 0.02206 Eigenvalues --- 0.02296 0.04044 0.06099 0.06456 0.07186 Eigenvalues --- 0.07524 0.10011 0.10644 0.11691 0.12141 Eigenvalues --- 0.13221 0.13927 0.16000 0.16008 0.16066 Eigenvalues --- 0.17431 0.20077 0.22003 0.22360 0.22470 Eigenvalues --- 0.23394 0.24374 0.24743 0.30685 0.32596 Eigenvalues --- 0.33650 0.33667 0.33691 0.33766 0.34657 Eigenvalues --- 0.35682 0.37037 0.38279 0.39376 0.42862 Eigenvalues --- 0.43762 0.46067 0.47379 0.48892 0.56715 Eigenvalues --- 0.66099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.62757821D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54358 -0.54741 -0.20325 0.31570 -0.10862 Iteration 1 RMS(Cart)= 0.00027169 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 -0.00002 -0.00014 -0.00002 -0.00015 2.63826 R2 2.64449 0.00003 0.00011 0.00008 0.00019 2.64468 R3 2.05685 0.00000 -0.00001 0.00001 0.00000 2.05685 R4 2.64703 0.00002 0.00009 0.00005 0.00014 2.64717 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66199 -0.00003 -0.00017 -0.00002 -0.00019 2.66180 R7 2.83892 -0.00001 0.00001 -0.00004 -0.00002 2.83890 R8 2.65571 0.00003 0.00012 0.00004 0.00016 2.65588 R9 2.80355 0.00001 -0.00002 0.00006 0.00003 2.80358 R10 2.63741 -0.00002 -0.00014 -0.00001 -0.00015 2.63726 R11 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09525 0.00000 -0.00006 0.00002 -0.00003 2.09522 R14 2.70752 0.00001 0.00000 -0.00002 -0.00002 2.70751 R15 2.09203 0.00000 0.00008 -0.00005 0.00003 2.09206 R16 2.10325 -0.00001 -0.00003 -0.00004 -0.00008 2.10317 R17 3.47985 0.00000 -0.00002 0.00003 0.00001 3.47986 R18 2.08978 0.00001 0.00009 -0.00003 0.00006 2.08984 R19 2.76843 -0.00002 -0.00003 -0.00003 -0.00006 2.76837 R20 3.17291 0.00002 0.00017 0.00003 0.00020 3.17311 A1 2.09266 0.00000 0.00000 -0.00001 0.00000 2.09265 A2 2.09510 0.00001 0.00011 0.00001 0.00013 2.09522 A3 2.09542 -0.00001 -0.00012 0.00000 -0.00012 2.09529 A4 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A5 2.09127 0.00001 0.00010 0.00003 0.00013 2.09139 A6 2.09347 -0.00001 -0.00010 -0.00002 -0.00012 2.09336 A7 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A8 2.10685 -0.00001 -0.00002 0.00000 -0.00003 2.10683 A9 2.08058 0.00000 0.00002 -0.00001 0.00001 2.08059 A10 2.08225 0.00000 0.00001 -0.00001 0.00001 2.08226 A11 2.10375 0.00002 0.00003 0.00008 0.00012 2.10387 A12 2.09675 -0.00002 -0.00005 -0.00007 -0.00012 2.09664 A13 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09960 A14 2.09378 -0.00001 -0.00009 -0.00001 -0.00010 2.09368 A15 2.08976 0.00001 0.00010 0.00001 0.00011 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09293 -0.00001 -0.00011 -0.00001 -0.00012 2.09281 A18 2.09210 0.00001 0.00012 0.00001 0.00012 2.09223 A19 1.97780 0.00001 0.00001 0.00003 0.00004 1.97784 A20 1.90114 -0.00002 -0.00007 -0.00003 -0.00009 1.90105 A21 1.96473 0.00000 -0.00012 0.00008 -0.00004 1.96468 A22 1.79465 0.00000 0.00007 -0.00004 0.00003 1.79469 A23 1.90232 -0.00001 0.00004 -0.00005 0.00000 1.90231 A24 1.91525 0.00001 0.00009 -0.00001 0.00008 1.91532 A25 1.91803 0.00000 0.00007 0.00001 0.00008 1.91811 A26 1.98144 -0.00003 -0.00020 -0.00003 -0.00023 1.98121 A27 1.96195 0.00000 -0.00007 0.00001 -0.00006 1.96189 A28 1.89483 0.00002 0.00026 0.00000 0.00026 1.89509 A29 1.82829 0.00000 -0.00005 0.00005 0.00000 1.82829 A30 1.87181 0.00001 0.00001 -0.00003 -0.00002 1.87179 A31 1.80169 0.00001 0.00014 0.00000 0.00014 1.80183 A32 1.77632 0.00001 0.00005 0.00005 0.00010 1.77642 A33 1.91245 -0.00002 -0.00020 -0.00011 -0.00031 1.91215 A34 2.08423 0.00000 0.00001 -0.00008 -0.00007 2.08416 D1 0.01333 0.00000 -0.00003 0.00003 -0.00001 0.01332 D2 -3.12609 0.00000 -0.00003 0.00009 0.00006 -3.12603 D3 -3.13410 0.00000 -0.00005 -0.00009 -0.00014 -3.13424 D4 0.00966 0.00000 -0.00005 -0.00003 -0.00007 0.00959 D5 -0.01097 0.00000 0.00009 -0.00005 0.00004 -0.01093 D6 3.13211 0.00000 0.00016 -0.00012 0.00004 3.13215 D7 3.13646 0.00000 0.00011 0.00006 0.00017 3.13664 D8 -0.00364 0.00000 0.00017 0.00000 0.00017 -0.00347 D9 -0.00043 0.00000 -0.00010 0.00006 -0.00004 -0.00046 D10 -3.10241 0.00000 -0.00013 0.00008 -0.00005 -3.10246 D11 3.13899 0.00000 -0.00010 0.00000 -0.00011 3.13889 D12 0.03701 0.00000 -0.00013 0.00001 -0.00012 0.03689 D13 -0.01472 0.00000 0.00017 -0.00012 0.00005 -0.01467 D14 3.09554 0.00000 0.00010 0.00016 0.00026 3.09580 D15 3.08786 0.00000 0.00020 -0.00013 0.00006 3.08792 D16 -0.08506 0.00000 0.00013 0.00014 0.00027 -0.08479 D17 0.27680 0.00000 -0.00028 -0.00010 -0.00037 0.27642 D18 2.26280 -0.00001 -0.00022 -0.00014 -0.00037 2.26243 D19 -1.89202 0.00000 -0.00025 -0.00012 -0.00037 -1.89239 D20 -2.82551 0.00000 -0.00031 -0.00008 -0.00039 -2.82590 D21 -0.83951 -0.00001 -0.00025 -0.00013 -0.00038 -0.83989 D22 1.28885 0.00000 -0.00027 -0.00010 -0.00038 1.28847 D23 0.01712 0.00000 -0.00011 0.00009 -0.00002 0.01709 D24 -3.13321 0.00000 -0.00012 0.00014 0.00002 -3.13319 D25 -3.09328 0.00000 -0.00004 -0.00019 -0.00023 -3.09351 D26 0.03958 0.00000 -0.00005 -0.00014 -0.00019 0.03939 D27 -1.41777 0.00000 0.00006 -0.00024 -0.00018 -1.41795 D28 0.70794 0.00001 0.00031 -0.00025 0.00006 0.70800 D29 2.83657 0.00000 0.00012 -0.00031 -0.00019 2.83638 D30 1.69224 0.00000 -0.00001 0.00004 0.00003 1.69227 D31 -2.46524 0.00001 0.00024 0.00003 0.00027 -2.46497 D32 -0.33661 0.00000 0.00005 -0.00003 0.00002 -0.33659 D33 -0.00435 0.00000 -0.00002 -0.00001 -0.00003 -0.00437 D34 3.13576 0.00000 -0.00008 0.00006 -0.00002 3.13574 D35 -3.13722 0.00000 -0.00001 -0.00006 -0.00007 -3.13729 D36 0.00288 0.00000 -0.00007 0.00001 -0.00006 0.00282 D37 1.10384 0.00000 -0.00027 0.00018 -0.00009 1.10375 D38 -3.07654 0.00000 -0.00025 0.00018 -0.00007 -3.07661 D39 -1.05423 0.00000 -0.00013 0.00010 -0.00003 -1.05426 D40 -2.39846 0.00001 -0.00044 0.00039 -0.00005 -2.39851 D41 -0.41551 0.00000 -0.00058 0.00028 -0.00030 -0.41581 D42 -0.25989 0.00001 -0.00029 0.00038 0.00009 -0.25980 D43 1.72307 0.00000 -0.00044 0.00028 -0.00016 1.72291 D44 1.70672 0.00002 -0.00022 0.00042 0.00020 1.70692 D45 -2.59351 0.00001 -0.00036 0.00031 -0.00005 -2.59356 D46 -0.46614 0.00001 0.00058 -0.00023 0.00035 -0.46579 D47 1.43275 0.00002 0.00069 -0.00024 0.00045 1.43319 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.698051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4007 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -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) 1.1071 -DE/DX = 0.0 ! ! R16 R(11,14) 1.113 -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) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9003 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0402 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0586 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2319 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8208 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9472 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0391 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7139 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2087 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3043 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5361 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1351 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2989 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7344 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.916 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8688 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3195 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.9273 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5706 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.826 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9948 -DE/DX = 0.0 ! ! A24 A(17,10,18) 109.7356 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8949 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.528 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4117 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5657 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7535 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2468 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.229 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7758 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5755 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7639 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1118 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5708 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5536 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6286 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4566 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7062 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2087 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0244 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7549 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8511 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1205 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8436 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3616 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9211 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8738 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8594 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.6487 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.405 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.8898 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1005 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8458 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9806 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.52 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2318 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2676 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2321 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.562 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5237 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9581 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2479 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2861 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.249 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6658 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7496 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1653 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2457 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2725 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -60.4032 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4218 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8068 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8905 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7246 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 97.788 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -148.597 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.7079 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) 82.0903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407953 -1.539407 -0.101799 2 6 0 -3.039062 -1.500708 0.170209 3 6 0 -2.363770 -0.274393 0.217432 4 6 0 -3.064934 0.925953 -0.010319 5 6 0 -4.438859 0.875373 -0.301456 6 6 0 -5.104966 -0.350335 -0.343911 7 1 0 -0.379085 -1.200227 0.311365 8 1 0 -4.930954 -2.493513 -0.130842 9 1 0 -2.494809 -2.428349 0.344189 10 6 0 -0.881988 -0.223243 0.459472 11 6 0 -2.373441 2.234336 0.094383 12 1 0 -4.989465 1.795676 -0.486958 13 1 0 -6.171136 -0.380958 -0.564890 14 1 0 -2.304302 2.541834 1.161817 15 16 0 -0.678486 2.229669 -0.625384 16 8 0 0.105681 2.979981 0.358645 17 8 0 -0.275589 0.601790 -0.542726 18 1 0 -0.628861 0.163482 1.465424 19 1 0 -2.936317 3.049264 -0.397556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396191 0.000000 3 C 2.425047 1.400749 0.000000 4 C 2.808927 2.433504 1.408663 0.000000 5 C 2.423217 2.797796 2.428415 1.405344 0.000000 6 C 1.399406 2.419842 2.799112 2.429388 1.395658 7 H 4.064176 2.680614 2.192024 3.440626 4.600591 8 H 1.088436 2.157673 3.411191 3.897346 3.408909 9 H 2.156211 1.089495 2.161659 3.420828 3.887258 10 C 3.805226 2.523601 1.502291 2.511296 3.799645 11 C 4.291721 3.794648 2.511763 1.483574 2.503881 12 H 3.407240 3.886140 3.416961 2.165046 1.088364 13 H 2.159924 3.406478 3.888369 3.415268 2.156049 14 H 4.762206 4.226737 2.970948 2.136243 3.078083 15 S 5.328133 4.485643 3.133822 2.788030 4.009919 16 O 6.403887 5.477361 4.087674 3.795782 5.051530 17 O 4.674994 3.544792 2.388731 2.858143 4.179219 18 H 4.431428 3.202527 2.181543 2.948496 4.259664 19 H 4.827949 4.586410 3.428223 2.162162 2.644366 6 7 8 9 10 6 C 0.000000 7 H 4.846200 0.000000 8 H 2.160762 4.752647 0.000000 9 H 3.406544 2.446559 2.482882 0.000000 10 C 4.300595 1.108759 4.679394 2.734406 0.000000 11 C 3.786008 3.977532 5.379978 4.670950 2.897830 12 H 2.153873 5.555930 4.304345 4.975591 4.673664 13 H 1.089260 5.914971 2.487838 4.305068 5.389738 14 H 4.298322 4.293338 5.824516 5.040588 3.187776 15 S 5.131215 3.568098 6.374677 5.092763 2.689814 16 O 6.223779 4.208488 7.454289 6.001066 3.353550 17 O 4.926352 1.996859 5.605620 3.859183 1.432759 18 H 4.855226 1.803869 5.302424 3.384748 1.107054 19 H 4.032765 5.010008 5.896787 5.545211 3.957786 11 12 13 14 15 11 C 0.000000 12 H 2.715503 0.000000 13 H 4.657992 2.477934 0.000000 14 H 1.112991 3.238103 5.145545 0.000000 15 S 1.841455 4.334979 6.081795 2.436146 0.000000 16 O 2.602281 5.298880 7.179642 2.577804 1.464991 17 O 2.733514 4.863033 5.976935 3.284039 1.679032 18 H 3.035087 5.048833 5.927512 2.925036 2.939909 19 H 1.105867 2.407258 4.717889 1.757434 2.412766 16 17 18 19 16 O 0.000000 17 O 2.571698 0.000000 18 H 3.114029 2.085566 0.000000 19 H 3.135345 3.618104 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 3.168783 0.455718 -0.086466 2 6 0 2.060284 1.284305 0.097987 3 6 0 0.779459 0.731276 0.223458 4 6 0 0.605383 -0.665294 0.163301 5 6 0 1.724925 -1.489839 -0.041004 6 6 0 2.998128 -0.931173 -0.162281 7 1 0 -0.233990 2.670662 0.094332 8 1 0 4.163466 0.888353 -0.176600 9 1 0 2.192899 2.364791 0.142307 10 6 0 -0.426548 1.614654 0.372025 11 6 0 -0.737644 -1.266366 0.352994 12 1 0 1.601711 -2.569750 -0.097083 13 1 0 3.861701 -1.577232 -0.315049 14 1 0 -0.969803 -1.339714 1.439029 15 16 0 -2.087671 -0.324914 -0.472870 16 8 0 -3.157524 -0.325387 0.527937 17 8 0 -1.418288 1.211181 -0.580057 18 1 0 -0.853530 1.582646 1.392922 19 1 0 -0.789845 -2.307168 -0.017069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255864 0.6885316 0.5672923 ********************************************************************** 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 -1.11124 -1.07102 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16471 0.16927 0.17407 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111149 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 0.845413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846406 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 0.854127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790830 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703624 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558763 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 0.811364 Mulliken charges: 1 1 C -0.166741 2 C -0.125111 3 C -0.100450 4 C 0.095771 5 C -0.207604 6 C -0.111149 7 H 0.154587 8 H 0.150858 9 H 0.148901 10 C -0.020740 11 C -0.611951 12 H 0.153594 13 H 0.145873 14 H 0.209170 15 S 1.220339 16 O -0.703624 17 O -0.558763 18 H 0.138405 19 H 0.188636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015883 2 C 0.023790 3 C -0.100450 4 C 0.095771 5 C -0.054009 6 C 0.034724 10 C 0.272252 11 C -0.214146 15 S 1.220339 16 O -0.703624 17 O -0.558763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9697 Y= -0.9206 Z= -0.8332 Tot= 4.1594 N-N= 3.411000921135D+02 E-N=-6.104176875088D+02 KE=-3.436851751064D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.407953083,-1.5394073259,-0.1017989274|C,-3.039 0619577,-1.5007078405,0.1702087981|C,-2.3637702573,-0.2743926277,0.217 4317524|C,-3.0649335505,0.9259531176,-0.0103193001|C,-4.4388591791,0.8 753731208,-0.301456234|C,-5.1049658068,-0.3503349756,-0.3439109422|H,- 0.3790847603,-1.2002271575,0.3113648324|H,-4.9309543462,-2.4935132579, -0.1308415708|H,-2.4948088094,-2.4283494023,0.3441885499|C,-0.88198765 29,-0.2232427557,0.4594718308|C,-2.3734411921,2.2343363023,0.094383221 4|H,-4.9894645672,1.7956762125,-0.4869583951|H,-6.1711357914,-0.380958 1927,-0.5648896333|H,-2.3043018284,2.5418338318,1.1618168699|S,-0.6784 863871,2.22966886,-0.6253835192|O,0.1056807915,2.9799811305,0.35864536 95|O,-0.2755894737,0.6017896637,-0.5427264031|H,-0.6288611196,0.163482 1774,1.4654242982|H,-2.9363167589,3.0492641893,-0.3975562874||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=7.566e-009|RMSF=2.189e-0 05|Dipole=-1.4379773,-0.6959173,-0.3547111|PG=C01 [X(C8H8O2S1)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 15:33:47 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.407953083,-1.5394073259,-0.1017989274 C,0,-3.0390619577,-1.5007078405,0.1702087981 C,0,-2.3637702573,-0.2743926277,0.2174317524 C,0,-3.0649335505,0.9259531176,-0.0103193001 C,0,-4.4388591791,0.8753731208,-0.301456234 C,0,-5.1049658068,-0.3503349756,-0.3439109422 H,0,-0.3790847603,-1.2002271575,0.3113648324 H,0,-4.9309543462,-2.4935132579,-0.1308415708 H,0,-2.4948088094,-2.4283494023,0.3441885499 C,0,-0.8819876529,-0.2232427557,0.4594718308 C,0,-2.3734411921,2.2343363023,0.0943832214 H,0,-4.9894645672,1.7956762125,-0.4869583951 H,0,-6.1711357914,-0.3809581927,-0.5648896333 H,0,-2.3043018284,2.5418338318,1.1618168699 S,0,-0.6784863871,2.22966886,-0.6253835192 O,0,0.1056807915,2.9799811305,0.3586453695 O,0,-0.2755894737,0.6017896637,-0.5427264031 H,0,-0.6288611196,0.1634821774,1.4654242982 H,0,-2.9363167589,3.0492641893,-0.3975562874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4007 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4053 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3957 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) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.113 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) 1.679 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9003 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0402 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0586 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2319 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8208 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9472 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0391 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7139 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2087 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3043 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5361 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1351 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2989 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7344 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2152 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.916 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8688 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3195 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 108.9273 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.5706 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 102.826 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.9948 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 109.7356 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.8949 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.528 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.4117 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5657 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.7535 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 107.2468 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 103.229 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 101.7758 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5755 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 119.4173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7639 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1118 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5708 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5536 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6286 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4566 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7062 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2087 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0244 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7549 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8511 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1205 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8436 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3616 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9211 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8738 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.8594 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 129.6487 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -108.405 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.8898 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -48.1005 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 73.8458 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9806 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.52 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2318 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2676 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2321 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.562 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 162.5237 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9581 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2479 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -19.2861 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.249 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6658 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7496 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1653 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 63.2457 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) -176.2725 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) -60.4032 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -137.4218 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -23.8068 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -14.8905 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 98.7246 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) 97.788 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) -148.597 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -26.7079 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) 82.0903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407953 -1.539407 -0.101799 2 6 0 -3.039062 -1.500708 0.170209 3 6 0 -2.363770 -0.274393 0.217432 4 6 0 -3.064934 0.925953 -0.010319 5 6 0 -4.438859 0.875373 -0.301456 6 6 0 -5.104966 -0.350335 -0.343911 7 1 0 -0.379085 -1.200227 0.311365 8 1 0 -4.930954 -2.493513 -0.130842 9 1 0 -2.494809 -2.428349 0.344189 10 6 0 -0.881988 -0.223243 0.459472 11 6 0 -2.373441 2.234336 0.094383 12 1 0 -4.989465 1.795676 -0.486958 13 1 0 -6.171136 -0.380958 -0.564890 14 1 0 -2.304302 2.541834 1.161817 15 16 0 -0.678486 2.229669 -0.625384 16 8 0 0.105681 2.979981 0.358645 17 8 0 -0.275589 0.601790 -0.542726 18 1 0 -0.628861 0.163482 1.465424 19 1 0 -2.936317 3.049264 -0.397556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396191 0.000000 3 C 2.425047 1.400749 0.000000 4 C 2.808927 2.433504 1.408663 0.000000 5 C 2.423217 2.797796 2.428415 1.405344 0.000000 6 C 1.399406 2.419842 2.799112 2.429388 1.395658 7 H 4.064176 2.680614 2.192024 3.440626 4.600591 8 H 1.088436 2.157673 3.411191 3.897346 3.408909 9 H 2.156211 1.089495 2.161659 3.420828 3.887258 10 C 3.805226 2.523601 1.502291 2.511296 3.799645 11 C 4.291721 3.794648 2.511763 1.483574 2.503881 12 H 3.407240 3.886140 3.416961 2.165046 1.088364 13 H 2.159924 3.406478 3.888369 3.415268 2.156049 14 H 4.762206 4.226737 2.970948 2.136243 3.078083 15 S 5.328133 4.485643 3.133822 2.788030 4.009919 16 O 6.403887 5.477361 4.087674 3.795782 5.051530 17 O 4.674994 3.544792 2.388731 2.858143 4.179219 18 H 4.431428 3.202527 2.181543 2.948496 4.259664 19 H 4.827949 4.586410 3.428223 2.162162 2.644366 6 7 8 9 10 6 C 0.000000 7 H 4.846200 0.000000 8 H 2.160762 4.752647 0.000000 9 H 3.406544 2.446559 2.482882 0.000000 10 C 4.300595 1.108759 4.679394 2.734406 0.000000 11 C 3.786008 3.977532 5.379978 4.670950 2.897830 12 H 2.153873 5.555930 4.304345 4.975591 4.673664 13 H 1.089260 5.914971 2.487838 4.305068 5.389738 14 H 4.298322 4.293338 5.824516 5.040588 3.187776 15 S 5.131215 3.568098 6.374677 5.092763 2.689814 16 O 6.223779 4.208488 7.454289 6.001066 3.353550 17 O 4.926352 1.996859 5.605620 3.859183 1.432759 18 H 4.855226 1.803869 5.302424 3.384748 1.107054 19 H 4.032765 5.010008 5.896787 5.545211 3.957786 11 12 13 14 15 11 C 0.000000 12 H 2.715503 0.000000 13 H 4.657992 2.477934 0.000000 14 H 1.112991 3.238103 5.145545 0.000000 15 S 1.841455 4.334979 6.081795 2.436146 0.000000 16 O 2.602281 5.298880 7.179642 2.577804 1.464991 17 O 2.733514 4.863033 5.976935 3.284039 1.679032 18 H 3.035087 5.048833 5.927512 2.925036 2.939909 19 H 1.105867 2.407258 4.717889 1.757434 2.412766 16 17 18 19 16 O 0.000000 17 O 2.571698 0.000000 18 H 3.114029 2.085566 0.000000 19 H 3.135345 3.618104 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 3.168783 0.455718 -0.086466 2 6 0 2.060284 1.284305 0.097987 3 6 0 0.779459 0.731276 0.223458 4 6 0 0.605383 -0.665294 0.163301 5 6 0 1.724925 -1.489839 -0.041004 6 6 0 2.998128 -0.931173 -0.162281 7 1 0 -0.233990 2.670662 0.094332 8 1 0 4.163466 0.888353 -0.176600 9 1 0 2.192899 2.364791 0.142307 10 6 0 -0.426548 1.614654 0.372025 11 6 0 -0.737644 -1.266366 0.352994 12 1 0 1.601711 -2.569750 -0.097083 13 1 0 3.861701 -1.577232 -0.315049 14 1 0 -0.969803 -1.339714 1.439029 15 16 0 -2.087671 -0.324914 -0.472870 16 8 0 -3.157524 -0.325387 0.527937 17 8 0 -1.418288 1.211181 -0.580057 18 1 0 -0.853530 1.582646 1.392922 19 1 0 -0.789845 -2.307168 -0.017069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255864 0.6885316 0.5672923 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 341.1000921135 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\prod_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677478066E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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=5.67D-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=2.20D-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 -1.11124 -1.07102 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16471 0.16927 0.17407 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111149 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 0.845413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846406 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 0.854127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790830 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703624 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558763 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 0.811364 Mulliken charges: 1 1 C -0.166741 2 C -0.125111 3 C -0.100450 4 C 0.095771 5 C -0.207604 6 C -0.111149 7 H 0.154587 8 H 0.150858 9 H 0.148901 10 C -0.020740 11 C -0.611951 12 H 0.153594 13 H 0.145873 14 H 0.209170 15 S 1.220339 16 O -0.703624 17 O -0.558763 18 H 0.138405 19 H 0.188636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015883 2 C 0.023790 3 C -0.100450 4 C 0.095771 5 C -0.054009 6 C 0.034724 10 C 0.272252 11 C -0.214146 15 S 1.220339 16 O -0.703624 17 O -0.558763 APT charges: 1 1 C -0.263788 2 C -0.105653 3 C -0.146017 4 C 0.210429 5 C -0.271692 6 C -0.104322 7 H 0.129589 8 H 0.194150 9 H 0.173433 10 C 0.101586 11 C -0.820997 12 H 0.180928 13 H 0.181973 14 H 0.207780 15 S 1.587698 16 O -0.817178 17 O -0.760387 18 H 0.108382 19 H 0.214064 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069639 2 C 0.067780 3 C -0.146017 4 C 0.210429 5 C -0.090763 6 C 0.077651 10 C 0.339557 11 C -0.399153 15 S 1.587698 16 O -0.817178 17 O -0.760387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9697 Y= -0.9206 Z= -0.8332 Tot= 4.1594 N-N= 3.411000921135D+02 E-N=-6.104176875166D+02 KE=-3.436851751308D+01 Exact polarizability: 142.022 3.484 102.852 -8.201 -0.300 38.576 Approx polarizability: 106.389 5.828 95.490 -10.281 -0.275 30.857 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 --- -2.3041 -0.6775 -0.0835 0.2420 1.0229 1.3838 Low frequencies --- 46.1417 115.6681 147.0988 Diagonal vibrational polarizability: 36.8389229 35.3943256 54.1582731 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 -- 46.1417 115.6681 147.0988 Red. masses -- 5.4239 4.9208 3.6132 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5095 3.4665 5.3440 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 -- 236.7253 270.8368 296.5263 Red. masses -- 3.8957 4.8902 5.1612 Frc consts -- 0.1286 0.2113 0.2674 IR Inten -- 13.4464 3.1987 19.9703 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 -0.14 -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 -0.30 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 -- 341.0921 351.3811 431.1331 Red. masses -- 3.8771 4.5260 3.4652 Frc consts -- 0.2658 0.3292 0.3795 IR Inten -- 7.5952 13.0983 39.4935 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 -0.02 0.23 0.01 -0.12 -0.20 0.08 0.41 8 1 0.04 -0.17 0.02 -0.08 0.12 0.17 -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 -0.02 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 -- 445.6466 468.6279 558.3158 Red. masses -- 3.0383 3.5940 4.0350 Frc consts -- 0.3555 0.4650 0.7411 IR Inten -- 9.8479 0.2449 5.8742 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 -0.02 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 -0.09 -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 -- 578.4811 643.5027 692.1936 Red. masses -- 5.4977 7.7039 4.5229 Frc consts -- 1.0839 1.8796 1.2768 IR Inten -- 5.6299 72.1643 23.7081 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 -- 742.8624 798.3959 830.9920 Red. masses -- 4.8000 1.2223 5.2361 Frc consts -- 1.5607 0.4591 2.1304 IR Inten -- 26.7300 49.9978 8.1643 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 -- 862.7550 881.2658 902.3426 Red. masses -- 1.7947 2.9466 1.4704 Frc consts -- 0.7871 1.3483 0.7054 IR Inten -- 82.8106 5.0282 11.7293 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 -0.03 -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 0.01 -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 -- 949.1285 971.6124 984.8531 Red. masses -- 1.5612 1.7185 1.7036 Frc consts -- 0.8286 0.9559 0.9735 IR Inten -- 8.8098 6.7558 0.6999 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 0.23 -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 -0.38 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 -- 1048.2189 1067.9713 1084.7180 Red. masses -- 1.8496 6.4570 2.4098 Frc consts -- 1.1974 4.3391 1.6705 IR Inten -- 79.7369 150.6398 78.4789 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 0.13 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 -0.04 -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 0.10 -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 0.09 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 -0.20 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0957 1131.4601 1150.4335 Red. masses -- 2.5051 1.3009 1.4233 Frc consts -- 1.7992 0.9812 1.1098 IR Inten -- 7.1476 20.5885 8.3417 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 -0.04 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 0.26 0.51 0.00 14 1 0.50 -0.02 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 -0.34 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8354 1199.9800 1236.7845 Red. masses -- 1.4209 1.1319 1.2297 Frc consts -- 1.1204 0.9603 1.1082 IR Inten -- 9.1197 54.9268 25.7353 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 -0.39 -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 -- 1245.9119 1265.1612 1268.5788 Red. masses -- 1.2914 1.2160 1.1285 Frc consts -- 1.1811 1.1468 1.0700 IR Inten -- 29.9338 18.2963 26.1175 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 -0.44 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 -0.28 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 0.04 0.03 0.00 -0.02 0.00 0.00 14 1 0.31 0.27 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 0.26 0.21 -0.05 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 -- 1272.8687 1294.1415 1354.1331 Red. masses -- 1.8490 1.5699 4.1423 Frc consts -- 1.7650 1.5491 4.4753 IR Inten -- 24.5316 39.5986 5.3596 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 -0.04 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 -0.22 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 -0.45 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 -0.14 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 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1720 1532.3442 1638.7364 Red. masses -- 4.9329 5.0439 10.4096 Frc consts -- 6.4539 6.9779 16.4703 IR Inten -- 14.6583 38.9972 3.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.18 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 0.07 -0.12 -0.02 9 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.09 -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 -- 1649.9038 2652.9061 2655.3093 Red. masses -- 10.9592 1.0842 1.0856 Frc consts -- 17.5770 4.4959 4.5098 IR Inten -- 16.8101 68.0364 87.4680 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 0.22 -0.04 0.09 0.52 -0.10 8 1 0.08 0.06 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 0.72 0.07 0.03 -0.31 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 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 -0.01 0.00 -0.02 0.04 0.51 0.15 -0.02 -0.22 -0.07 46 47 48 A A A Frequencies -- 2719.9564 2734.2779 2747.4314 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.5158 89.7078 13.9533 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 -0.22 -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 -0.75 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1031 2757.7952 2766.7617 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7437 213.3017 135.8653 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 0.24 -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 -- 744.043262621.145093181.32524 X 0.99998 -0.00026 -0.00616 Y 0.00032 0.99996 0.00943 Z 0.00616 -0.00943 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) 0.11641 0.03304 0.02723 Rotational constants (GHZ): 2.42559 0.68853 0.56729 Zero-point vibrational energy 356047.9 (Joules/Mol) 85.09750 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.42 211.64 340.59 389.67 (Kelvin) 426.63 490.75 505.56 620.30 641.19 674.25 803.29 832.30 925.86 995.91 1068.81 1148.71 1195.61 1241.31 1267.94 1298.27 1365.58 1397.93 1416.98 1508.15 1536.57 1560.67 1588.55 1627.92 1655.22 1664.43 1726.50 1779.45 1792.59 1820.28 1825.20 1831.37 1861.98 1948.29 2144.02 2204.70 2357.77 2373.84 3816.94 3820.39 3913.41 3934.01 3952.94 3959.66 3967.85 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.337 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 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 1.371 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 0.644201D-46 -46.190979 -106.358659 Total V=0 0.153408D+17 16.185849 37.269295 Vib (Bot) 0.843941D-60 -60.073688 -138.324778 Vib (Bot) 1 0.448179D+01 0.651452 1.500024 Vib (Bot) 2 0.176850D+01 0.247605 0.570131 Vib (Bot) 3 0.137960D+01 0.139753 0.321792 Vib (Bot) 4 0.829534D+00 -0.081166 -0.186891 Vib (Bot) 5 0.713267D+00 -0.146748 -0.337899 Vib (Bot) 6 0.642597D+00 -0.192061 -0.442237 Vib (Bot) 7 0.544008D+00 -0.264395 -0.608792 Vib (Bot) 8 0.524598D+00 -0.280173 -0.645122 Vib (Bot) 9 0.403784D+00 -0.393851 -0.906875 Vib (Bot) 10 0.386162D+00 -0.413231 -0.951499 Vib (Bot) 11 0.360348D+00 -0.443278 -1.020685 Vib (Bot) 12 0.278834D+00 -0.554655 -1.277140 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332495 Vib (V=0) 0.200974D+03 2.303140 5.303176 Vib (V=0) 1 0.500960D+01 0.699803 1.611356 Vib (V=0) 2 0.233782D+01 0.368811 0.849220 Vib (V=0) 3 0.196741D+01 0.293895 0.676718 Vib (V=0) 4 0.146857D+01 0.166894 0.384289 Vib (V=0) 5 0.137106D+01 0.137057 0.315586 Vib (V=0) 6 0.131421D+01 0.118663 0.273233 Vib (V=0) 7 0.123888D+01 0.093029 0.214208 Vib (V=0) 8 0.122471D+01 0.088033 0.202703 Vib (V=0) 9 0.114268D+01 0.057926 0.133379 Vib (V=0) 10 0.113176D+01 0.053754 0.123774 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107249D+01 0.030394 0.069986 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891651D+06 5.950195 13.700830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046419 -0.000031257 0.000019114 2 6 -0.000039857 -0.000018576 -0.000005602 3 6 -0.000002431 0.000047487 -0.000015843 4 6 0.000067778 -0.000045086 0.000013270 5 6 -0.000039094 -0.000021749 -0.000007946 6 6 -0.000005616 0.000057927 -0.000009453 7 1 0.000003373 -0.000000245 0.000003663 8 1 -0.000005522 0.000001623 -0.000006107 9 1 0.000007781 0.000002286 -0.000001045 10 6 -0.000020727 -0.000002356 0.000018093 11 6 0.000004449 0.000022505 0.000036767 12 1 0.000002877 0.000004880 0.000001463 13 1 -0.000001656 -0.000006281 0.000001797 14 1 -0.000012772 0.000001077 -0.000013628 15 16 -0.000017614 0.000036473 -0.000005031 16 8 0.000000349 -0.000028170 -0.000015490 17 8 0.000023460 -0.000015699 -0.000003949 18 1 -0.000000557 -0.000007449 -0.000001648 19 1 -0.000010640 0.000002610 -0.000008423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067778 RMS 0.000021889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034589 RMS 0.000010473 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 0.03303 0.03747 0.04165 0.04467 Eigenvalues --- 0.06088 0.07071 0.08311 0.08371 0.08941 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11841 Eigenvalues --- 0.14165 0.14530 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19373 0.21235 0.24580 0.25087 Eigenvalues --- 0.25230 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33881 0.38442 0.40292 Eigenvalues --- 0.48155 0.49182 0.52697 0.53137 0.53606 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 55.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033711 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 -0.00002 0.00000 -0.00017 -0.00017 2.63825 R2 2.64449 0.00003 0.00000 0.00020 0.00020 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64703 0.00002 0.00000 0.00015 0.00015 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66199 -0.00003 0.00000 -0.00021 -0.00021 2.66178 R7 2.83892 -0.00001 0.00000 -0.00004 -0.00004 2.83888 R8 2.65571 0.00003 0.00000 0.00018 0.00018 2.65590 R9 2.80355 0.00001 0.00000 0.00004 0.00004 2.80359 R10 2.63741 -0.00002 0.00000 -0.00017 -0.00017 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R14 2.70752 0.00001 0.00000 0.00003 0.00003 2.70755 R15 2.09203 0.00000 0.00000 -0.00002 -0.00002 2.09201 R16 2.10325 -0.00001 0.00000 -0.00011 -0.00011 2.10314 R17 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R18 2.08978 0.00001 0.00000 0.00006 0.00006 2.08984 R19 2.76843 -0.00002 0.00000 -0.00006 -0.00006 2.76838 R20 3.17291 0.00002 0.00000 0.00022 0.00022 3.17314 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09510 0.00001 0.00000 0.00014 0.00014 2.09523 A3 2.09542 -0.00001 0.00000 -0.00013 -0.00013 2.09528 A4 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A5 2.09127 0.00001 0.00000 0.00014 0.00014 2.09141 A6 2.09347 -0.00001 0.00000 -0.00013 -0.00013 2.09334 A7 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A8 2.10685 -0.00001 0.00000 -0.00001 -0.00001 2.10684 A9 2.08058 0.00000 0.00000 -0.00001 -0.00001 2.08057 A10 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A11 2.10375 0.00002 0.00000 0.00015 0.00015 2.10391 A12 2.09675 -0.00002 0.00000 -0.00015 -0.00015 2.09660 A13 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A14 2.09378 -0.00001 0.00000 -0.00010 -0.00010 2.09368 A15 2.08976 0.00001 0.00000 0.00011 0.00011 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09293 -0.00001 0.00000 -0.00013 -0.00013 2.09280 A18 2.09210 0.00001 0.00000 0.00013 0.00013 2.09224 A19 1.97780 0.00001 0.00000 0.00008 0.00008 1.97787 A20 1.90114 -0.00002 0.00000 -0.00009 -0.00009 1.90105 A21 1.96473 0.00000 0.00000 0.00003 0.00003 1.96476 A22 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A23 1.90232 -0.00001 0.00000 -0.00008 -0.00008 1.90223 A24 1.91525 0.00001 0.00000 0.00005 0.00005 1.91530 A25 1.91803 0.00000 0.00000 0.00013 0.00013 1.91816 A26 1.98144 -0.00003 0.00000 -0.00027 -0.00027 1.98117 A27 1.96195 0.00000 0.00000 -0.00011 -0.00011 1.96184 A28 1.89483 0.00002 0.00000 0.00028 0.00028 1.89511 A29 1.82829 0.00000 0.00000 0.00000 0.00000 1.82830 A30 1.87181 0.00001 0.00000 -0.00001 -0.00001 1.87180 A31 1.80169 0.00001 0.00000 0.00019 0.00019 1.80188 A32 1.77632 0.00001 0.00000 0.00013 0.00013 1.77646 A33 1.91245 -0.00002 0.00000 -0.00041 -0.00041 1.91205 A34 2.08423 0.00000 0.00000 -0.00009 -0.00009 2.08414 D1 0.01333 0.00000 0.00000 -0.00005 -0.00005 0.01328 D2 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D3 -3.13410 0.00000 0.00000 -0.00014 -0.00014 -3.13424 D4 0.00966 0.00000 0.00000 -0.00009 -0.00009 0.00957 D5 -0.01097 0.00000 0.00000 0.00010 0.00010 -0.01087 D6 3.13211 0.00000 0.00000 0.00010 0.00010 3.13221 D7 3.13646 0.00000 0.00000 0.00018 0.00018 3.13665 D8 -0.00364 0.00000 0.00000 0.00019 0.00019 -0.00345 D9 -0.00043 0.00000 0.00000 -0.00008 -0.00008 -0.00051 D10 -3.10241 0.00000 0.00000 -0.00011 -0.00011 -3.10252 D11 3.13899 0.00000 0.00000 -0.00013 -0.00013 3.13886 D12 0.03701 0.00000 0.00000 -0.00016 -0.00016 0.03685 D13 -0.01472 0.00000 0.00000 0.00016 0.00016 -0.01456 D14 3.09554 0.00000 0.00000 0.00033 0.00033 3.09587 D15 3.08786 0.00000 0.00000 0.00019 0.00019 3.08805 D16 -0.08506 0.00000 0.00000 0.00036 0.00036 -0.08471 D17 0.27680 0.00000 0.00000 -0.00043 -0.00043 0.27637 D18 2.26280 -0.00001 0.00000 -0.00043 -0.00043 2.26237 D19 -1.89202 0.00000 0.00000 -0.00040 -0.00040 -1.89243 D20 -2.82551 0.00000 0.00000 -0.00046 -0.00046 -2.82597 D21 -0.83951 -0.00001 0.00000 -0.00046 -0.00046 -0.83997 D22 1.28885 0.00000 0.00000 -0.00043 -0.00043 1.28842 D23 0.01712 0.00000 0.00000 -0.00012 -0.00012 0.01700 D24 -3.13321 0.00000 0.00000 -0.00011 -0.00011 -3.13333 D25 -3.09328 0.00000 0.00000 -0.00029 -0.00029 -3.09356 D26 0.03958 0.00000 0.00000 -0.00028 -0.00028 0.03930 D27 -1.41777 0.00000 0.00000 -0.00023 -0.00023 -1.41800 D28 0.70794 0.00001 0.00000 0.00005 0.00005 0.70799 D29 2.83657 0.00000 0.00000 -0.00025 -0.00025 2.83632 D30 1.69224 0.00000 0.00000 -0.00006 -0.00006 1.69218 D31 -2.46524 0.00001 0.00000 0.00022 0.00022 -2.46502 D32 -0.33661 0.00000 0.00000 -0.00008 -0.00008 -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 -3.13722 0.00000 0.00000 -0.00002 -0.00002 -3.13724 D36 0.00288 0.00000 0.00000 -0.00002 -0.00002 0.00286 D37 1.10384 0.00000 0.00000 -0.00015 -0.00015 1.10369 D38 -3.07654 0.00000 0.00000 -0.00010 -0.00010 -3.07664 D39 -1.05423 0.00000 0.00000 -0.00017 -0.00017 -1.05440 D40 -2.39846 0.00001 0.00000 -0.00004 -0.00004 -2.39850 D41 -0.41551 0.00000 0.00000 -0.00037 -0.00037 -0.41587 D42 -0.25989 0.00001 0.00000 0.00016 0.00016 -0.25973 D43 1.72307 0.00000 0.00000 -0.00017 -0.00017 1.72290 D44 1.70672 0.00002 0.00000 0.00029 0.00029 1.70701 D45 -2.59351 0.00001 0.00000 -0.00004 -0.00004 -2.59354 D46 -0.46614 0.00001 0.00000 0.00047 0.00047 -0.46567 D47 1.43275 0.00002 0.00000 0.00061 0.00061 1.43336 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-5.851952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4007 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -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) 1.1071 -DE/DX = 0.0 ! ! R16 R(11,14) 1.113 -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) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9003 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0402 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0586 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2319 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8208 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9472 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0391 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7139 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2087 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3043 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5361 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1351 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2989 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7344 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.916 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8688 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3195 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.9273 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5706 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.826 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9948 -DE/DX = 0.0 ! ! A24 A(17,10,18) 109.7356 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8949 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.528 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4117 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5657 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7535 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2468 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.229 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7758 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5755 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7639 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1118 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5708 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5536 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6286 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4566 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7062 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2087 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0244 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7549 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8511 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1205 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8436 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3616 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9211 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8738 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8594 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.6487 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.405 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.8898 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1005 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8458 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9806 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.52 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2318 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2676 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2321 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.562 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5237 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9581 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2479 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2861 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.249 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6658 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7496 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1653 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2457 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2725 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -60.4032 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4218 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8068 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8905 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7246 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 97.788 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -148.597 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.7079 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 15:33:53 2016.