Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6080. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.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 -6.58148 0.8659 0.02802 C -5.20868 0.8659 0.02802 C -4.48674 2.09102 0.02802 C -5.20461 3.31488 0.02839 C -6.62603 3.28551 0.02855 C -7.29753 2.08754 0.02826 H -2.73972 1.57776 -0.83505 H -7.14221 -0.08045 0.02794 H -4.64389 -0.07842 0.02779 C -3.06502 2.12056 0.02776 C -4.48186 4.53961 0.02851 H -7.17327 4.23997 0.02863 H -8.39717 2.06117 0.02836 H -4.79561 5.08916 0.89133 O -3.109 4.53968 0.02823 S -2.39299 3.31779 0.02778 O -1.42858 3.29799 1.39101 H -4.79595 5.08952 -0.83396 H -2.73939 1.57756 0.89032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 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(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 105.8037 estimate D2E/DX2 ! ! A34 A(15,16,17) 107.5736 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 121.9519 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -115.5503 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -0.546 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -121.0856 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 -6.581481 0.865897 0.028023 2 6 0 -5.208680 0.865897 0.028023 3 6 0 -4.486742 2.091018 0.028023 4 6 0 -5.204612 3.314884 0.028393 5 6 0 -6.626028 3.285511 0.028547 6 6 0 -7.297533 2.087536 0.028257 7 1 0 -2.739715 1.577761 -0.835054 8 1 0 -7.142212 -0.080449 0.027943 9 1 0 -4.643891 -0.078425 0.027795 10 6 0 -3.065015 2.120561 0.027760 11 6 0 -4.481862 4.539610 0.028508 12 1 0 -7.173269 4.239967 0.028629 13 1 0 -8.397170 2.061169 0.028359 14 1 0 -4.795612 5.089158 0.891328 15 8 0 -3.109001 4.539678 0.028235 16 16 0 -2.392989 3.317786 0.027776 17 8 0 -1.428579 3.297988 1.391015 18 1 0 -4.795955 5.089523 -0.833955 19 1 0 -2.739392 1.577556 0.890322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 5.858773 4.697018 3.559057 4.014406 5.373077 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.145480 3.103811 6.776239 4.857651 2.433665 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.566594 5.978703 7.207484 3.846412 2.494551 18 H 1.070000 2.667850 4.783646 1.725283 1.972691 19 H 3.542978 5.243112 5.743459 4.069323 3.107085 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 3.107390 4.415802 0.000000 19 H 1.972912 2.220093 4.420011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880197 -1.012653 0.072784 2 6 0 -1.605653 -1.499242 -0.080035 3 6 0 -0.494589 -0.612718 -0.121584 4 6 0 -0.720695 0.782949 -0.002528 5 6 0 -2.050928 1.259368 0.154925 6 6 0 -3.105429 0.380302 0.191432 7 1 0 0.862827 -1.650603 -1.189599 8 1 0 -3.741297 -1.696356 0.105141 9 1 0 -1.421078 -2.579987 -0.173052 10 6 0 0.835984 -1.089082 -0.279174 11 6 0 0.390992 1.668809 -0.044066 12 1 0 -2.215579 2.343354 0.246165 13 1 0 -4.135838 0.745474 0.313109 14 1 0 0.377302 2.232527 0.865294 15 8 0 1.665590 1.182281 -0.197160 16 16 0 1.890674 -0.210881 -0.316035 17 8 0 2.905134 -0.665879 0.930058 18 1 0 0.217398 2.352841 -0.848345 19 1 0 1.022778 -1.770768 0.524139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4572021 0.7513857 0.6072376 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 348.0404593308 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) = 0.171076483874 A.U. after 23 cycles NFock= 22 Conv=0.26D-08 -V/T= 1.0049 ********************************************************************** 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 -- -1.30811 -1.16011 -1.12688 -1.05007 -0.99316 Alpha occ. eigenvalues -- -0.91908 -0.90188 -0.83506 -0.80891 -0.70949 Alpha occ. eigenvalues -- -0.69063 -0.66964 -0.65720 -0.60935 -0.60408 Alpha occ. eigenvalues -- -0.58385 -0.56183 -0.55304 -0.52025 -0.51000 Alpha occ. eigenvalues -- -0.48674 -0.47226 -0.45418 -0.44782 -0.38499 Alpha occ. eigenvalues -- -0.36668 -0.35506 -0.34070 -0.27524 Alpha virt. eigenvalues -- -0.02089 -0.01593 0.01984 0.04710 0.06600 Alpha virt. eigenvalues -- 0.07248 0.10154 0.10739 0.13102 0.13791 Alpha virt. eigenvalues -- 0.14529 0.14678 0.14891 0.15284 0.16590 Alpha virt. eigenvalues -- 0.17863 0.17931 0.18382 0.18745 0.19827 Alpha virt. eigenvalues -- 0.19860 0.20092 0.20517 0.27303 0.29377 Alpha virt. eigenvalues -- 0.29733 0.31742 0.32233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909060 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136388 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.721990 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845525 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840578 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.809256 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.107126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843352 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843542 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836077 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.458980 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.698269 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.877479 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839275 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.696537 Mulliken charges: 1 1 C -0.119104 2 C -0.184290 3 C 0.090940 4 C -0.092282 5 C -0.136388 6 C -0.140891 7 H 0.278010 8 H 0.154475 9 H 0.159422 10 C -0.809256 11 C -0.107126 12 H 0.156648 13 H 0.156458 14 H 0.163923 15 O -0.458980 16 S 1.301731 17 O -0.877479 18 H 0.160725 19 H 0.303463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035371 2 C -0.024868 3 C 0.090940 4 C -0.092282 5 C 0.020260 6 C 0.015567 10 C -0.227783 11 C 0.217523 15 O -0.458980 16 S 1.301731 17 O -0.877479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7011 Y= 0.3975 Z= -3.6434 Tot= 8.5287 N-N= 3.480404593308D+02 E-N=-6.222182608903D+02 KE=-3.480796248355D+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 -0.017616221 0.000577048 -0.000096869 2 6 0.018416080 0.001234943 -0.000514667 3 6 -0.105367191 -0.006928095 0.000188967 4 6 -0.026550898 -0.081905751 -0.000105579 5 6 0.011696622 0.014692649 -0.000397976 6 6 -0.007843546 -0.015047290 -0.000087364 7 1 0.015069912 -0.040956082 -0.038671956 8 1 0.002437337 0.003932069 0.000116594 9 1 -0.003243820 0.003785749 0.000275105 10 6 -0.158453046 -0.298934835 0.002628559 11 6 -0.044421164 0.064621062 0.007312646 12 1 0.001817689 -0.004314932 0.000130874 13 1 0.004690712 0.000183387 0.000105323 14 1 -0.005111485 0.022591593 0.024847158 15 8 -0.051401079 0.123180274 -0.006332882 16 16 0.409726399 0.241654477 0.056652406 17 8 -0.055307045 -0.000356150 -0.065839051 18 1 -0.002854517 0.022458526 -0.024126402 19 1 0.014315263 -0.050468642 0.043915114 ------------------------------------------------------------------- Cartesian Forces: Max 0.409726399 RMS 0.084364077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.429926224 RMS 0.052318239 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02374 Eigenvalues --- 0.04797 0.05365 0.06326 0.08042 0.08100 Eigenvalues --- 0.08360 0.12391 0.12799 0.12968 0.13323 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20491 Eigenvalues --- 0.22000 0.22495 0.23238 0.23936 0.24548 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38185 Eigenvalues --- 0.39757 0.39831 0.40392 0.41547 0.42256 Eigenvalues --- 0.42750 0.48484 0.49242 0.49801 1.07743 Eigenvalues --- 1.34599 RFO step: Lambda=-2.27281727D-01 EMin= 1.80443381D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.04239451 RMS(Int)= 0.00054017 Iteration 2 RMS(Cart)= 0.00055635 RMS(Int)= 0.00021952 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00817 0.00000 0.00910 0.00915 2.60337 R2 2.67590 -0.01153 0.00000 -0.00847 -0.00839 2.66752 R3 2.07869 -0.00463 0.00000 -0.00523 -0.00523 2.07346 R4 2.68721 -0.00379 0.00000 -0.00420 -0.00423 2.68298 R5 2.07933 -0.00491 0.00000 -0.00556 -0.00556 2.07377 R6 2.68127 0.02575 0.00000 0.00747 0.00697 2.68824 R7 2.68725 0.09628 0.00000 0.09910 0.09904 2.78630 R8 2.68666 -0.00345 0.00000 -0.00558 -0.00563 2.68103 R9 2.68735 0.10552 0.00000 0.08451 0.08415 2.77150 R10 2.59524 0.00986 0.00000 0.00908 0.00911 2.60435 R11 2.07909 -0.00465 0.00000 -0.00525 -0.00525 2.07384 R12 2.07861 -0.00469 0.00000 -0.00530 -0.00530 2.07331 R13 2.02201 0.05654 0.00000 0.06011 0.06011 2.08212 R14 2.59448 0.42993 0.00000 0.17550 0.17586 2.77034 R15 2.02201 0.06537 0.00000 0.06950 0.06950 2.09151 R16 2.02201 0.03314 0.00000 0.03523 0.03523 2.05724 R17 2.59433 0.07715 0.00000 0.06359 0.06365 2.65798 R18 2.02201 0.03183 0.00000 0.03384 0.03384 2.05584 R19 2.67628 0.17279 0.00000 0.08851 0.08891 2.76519 R20 3.15584 -0.08568 0.00000 -0.08741 -0.08741 3.06843 A1 2.10096 -0.00247 0.00000 -0.00263 -0.00262 2.09834 A2 2.10570 0.00114 0.00000 0.00116 0.00115 2.10685 A3 2.07652 0.00133 0.00000 0.00147 0.00147 2.07799 A4 2.10330 0.00522 0.00000 0.00364 0.00354 2.10683 A5 2.10981 -0.00348 0.00000 -0.00326 -0.00321 2.10660 A6 2.07008 -0.00173 0.00000 -0.00038 -0.00033 2.06975 A7 2.07862 0.00035 0.00000 -0.00046 -0.00040 2.07821 A8 2.12407 -0.02243 0.00000 -0.01507 -0.01465 2.10942 A9 2.08050 0.02208 0.00000 0.01553 0.01506 2.09555 A10 2.08061 -0.01325 0.00000 -0.00453 -0.00434 2.07627 A11 2.07798 0.05383 0.00000 0.02616 0.02538 2.10337 A12 2.12459 -0.04058 0.00000 -0.02163 -0.02104 2.10355 A13 2.10235 0.01020 0.00000 0.00570 0.00556 2.10791 A14 2.07073 -0.00451 0.00000 -0.00188 -0.00180 2.06893 A15 2.11010 -0.00569 0.00000 -0.00382 -0.00375 2.10635 A16 2.10053 -0.00005 0.00000 -0.00172 -0.00173 2.09880 A17 2.07699 0.00010 0.00000 0.00098 0.00099 2.07798 A18 2.10566 -0.00005 0.00000 0.00074 0.00074 2.10641 A19 1.86875 0.00485 0.00000 -0.00483 -0.00490 1.86385 A20 2.10307 -0.02941 0.00000 -0.00754 -0.00725 2.09582 A21 1.86875 -0.00075 0.00000 -0.01398 -0.01407 1.85468 A22 1.86875 0.01423 0.00000 0.01409 0.01395 1.88270 A23 1.87557 -0.01164 0.00000 -0.01927 -0.01953 1.85604 A24 1.86875 0.02302 0.00000 0.02895 0.02887 1.89762 A25 1.86853 0.00380 0.00000 0.01985 0.01985 1.88839 A26 2.10398 0.01008 0.00000 -0.02766 -0.02802 2.07595 A27 1.86853 0.00573 0.00000 0.02072 0.02072 1.88926 A28 1.86853 -0.00734 0.00000 0.00023 0.00049 1.86903 A29 1.87543 -0.00296 0.00000 -0.00645 -0.00674 1.86869 A30 1.86853 -0.01054 0.00000 -0.00568 -0.00546 1.86308 A31 2.10080 0.02739 0.00000 0.05215 0.05273 2.15353 A32 2.10005 -0.08398 0.00000 -0.05864 -0.05793 2.04212 A33 1.84662 0.01450 0.00000 0.00195 0.00146 1.84808 A34 1.87751 0.02344 0.00000 0.01292 0.01212 1.88963 D1 -0.00019 -0.00014 0.00000 -0.00024 -0.00024 -0.00043 D2 -3.14154 -0.00023 0.00000 -0.00068 -0.00068 3.14096 D3 3.14151 0.00003 0.00000 0.00020 0.00020 -3.14148 D4 0.00016 -0.00006 0.00000 -0.00024 -0.00024 -0.00008 D5 -0.00005 -0.00008 0.00000 -0.00009 -0.00009 -0.00014 D6 -3.14148 0.00017 0.00000 0.00037 0.00037 -3.14111 D7 3.14144 -0.00025 0.00000 -0.00052 -0.00052 3.14091 D8 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D9 0.00030 0.00029 0.00000 0.00045 0.00046 0.00075 D10 -3.14138 -0.00028 0.00000 -0.00099 -0.00098 3.14083 D11 -3.14153 0.00038 0.00000 0.00089 0.00089 -3.14064 D12 -0.00002 -0.00019 0.00000 -0.00056 -0.00055 -0.00057 D13 -0.00017 -0.00022 0.00000 -0.00034 -0.00035 -0.00051 D14 3.14150 -0.00080 0.00000 -0.00096 -0.00099 3.14051 D15 3.14150 0.00033 0.00000 0.00107 0.00108 -3.14060 D16 -0.00001 -0.00025 0.00000 0.00045 0.00044 0.00042 D17 1.00361 -0.00530 0.00000 -0.01474 -0.01472 0.98889 D18 -3.14158 -0.00313 0.00000 -0.00525 -0.00527 3.13633 D19 -1.00359 0.00613 0.00000 0.01652 0.01647 -0.98712 D20 -2.13806 -0.00587 0.00000 -0.01619 -0.01618 -2.15424 D21 -0.00007 -0.00370 0.00000 -0.00669 -0.00673 -0.00680 D22 2.13792 0.00556 0.00000 0.01508 0.01502 2.15293 D23 -0.00007 0.00001 0.00000 0.00002 0.00002 -0.00005 D24 -3.14138 -0.00019 0.00000 -0.00031 -0.00031 3.14149 D25 3.14145 0.00061 0.00000 0.00066 0.00068 -3.14106 D26 0.00014 0.00041 0.00000 0.00033 0.00034 0.00047 D27 -2.13815 0.00104 0.00000 0.00633 0.00658 -2.13158 D28 0.00003 0.00179 0.00000 0.00396 0.00398 0.00400 D29 2.13820 -0.00014 0.00000 -0.00577 -0.00597 2.13224 D30 1.00352 0.00044 0.00000 0.00570 0.00592 1.00943 D31 -3.14149 0.00119 0.00000 0.00332 0.00332 -3.13818 D32 -1.00331 -0.00073 0.00000 -0.00641 -0.00663 -1.00994 D33 0.00018 0.00014 0.00000 0.00019 0.00020 0.00038 D34 -3.14158 -0.00011 0.00000 -0.00027 -0.00027 3.14134 D35 3.14149 0.00035 0.00000 0.00054 0.00054 -3.14116 D36 -0.00027 0.00010 0.00000 0.00007 0.00008 -0.00019 D37 0.00015 0.00609 0.00000 0.00852 0.00830 0.00845 D38 2.12846 -0.00829 0.00000 -0.01326 -0.01305 2.11541 D39 2.13814 0.00373 0.00000 0.00890 0.00861 2.14675 D40 -2.01673 -0.01065 0.00000 -0.01288 -0.01274 -2.02948 D41 -2.13784 0.00827 0.00000 0.00745 0.00728 -2.13056 D42 -0.00953 -0.00610 0.00000 -0.01433 -0.01407 -0.02360 D43 0.00005 0.00054 0.00000 -0.00225 -0.00214 -0.00209 D44 2.13823 0.00666 0.00000 0.00483 0.00487 2.14310 D45 -2.13813 -0.00537 0.00000 -0.00523 -0.00525 -2.14338 D46 -0.00014 -0.00453 0.00000 -0.00406 -0.00396 -0.00410 D47 -2.11334 0.01585 0.00000 0.02435 0.02432 -2.08902 Item Value Threshold Converged? Maximum Force 0.429926 0.000450 NO RMS Force 0.052318 0.000300 NO Maximum Displacement 0.179071 0.001800 NO RMS Displacement 0.042293 0.001200 NO Predicted change in Energy=-1.091179D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.605279 0.855878 0.023298 2 6 0 -5.227641 0.856807 0.026355 3 6 0 -4.503344 2.077930 0.029220 4 6 0 -5.220061 3.306743 0.029834 5 6 0 -6.638439 3.274767 0.026928 6 6 0 -7.316715 2.075076 0.023503 7 1 0 -2.706207 1.504579 -0.847207 8 1 0 -7.165049 -0.087820 0.021194 9 1 0 -4.666749 -0.086415 0.026815 10 6 0 -3.028914 2.082734 0.033465 11 6 0 -4.503833 4.586571 0.034143 12 1 0 -7.184369 4.226770 0.027520 13 1 0 -8.413617 2.051996 0.021495 14 1 0 -4.819993 5.150130 0.910264 15 8 0 -3.097308 4.579480 0.032732 16 16 0 -2.298229 3.353658 0.029702 17 8 0 -1.379115 3.341916 1.368224 18 1 0 -4.815318 5.154172 -0.840126 19 1 0 -2.719565 1.497657 0.920564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377642 0.000000 3 C 2.431374 1.419773 0.000000 4 C 2.815246 2.449950 1.422556 0.000000 5 C 2.419119 2.799443 2.447663 1.418741 0.000000 6 C 1.411589 2.418350 2.813378 2.431666 1.378162 7 H 4.047389 2.745969 2.080038 3.215037 4.400014 8 H 1.097230 2.155434 3.431503 3.912302 3.403578 9 H 2.155419 1.097392 2.170506 3.437977 3.896807 10 C 3.780961 2.517409 1.474444 2.509848 3.801270 11 C 4.281852 3.799354 2.508645 1.466615 2.505478 12 H 3.420274 3.896849 3.435900 2.169092 1.097428 13 H 2.168129 3.402784 3.910367 3.431218 2.155564 14 H 4.734402 4.402283 3.211685 2.081655 2.757538 15 O 5.115776 4.289132 2.869617 2.475066 3.773847 16 S 4.978918 3.849120 2.547550 2.922209 4.340927 17 O 5.941549 4.773629 3.626486 4.067603 5.428082 18 H 4.735482 4.403196 3.211908 2.081739 2.758208 19 H 4.039275 2.738748 2.076795 3.212269 4.394801 6 7 8 9 10 6 C 0.000000 7 H 4.726562 0.000000 8 H 2.168208 4.813639 0.000000 9 H 3.419704 2.671872 2.498307 0.000000 10 C 4.287819 1.101811 4.671089 2.718043 0.000000 11 C 3.770944 3.675175 5.378863 4.675830 2.905956 12 H 2.155764 5.313135 4.314637 4.994194 4.675974 13 H 1.097147 5.799037 2.477445 4.314145 5.384804 14 H 4.059055 4.565834 5.807397 5.312756 3.658642 15 O 4.906682 3.222153 6.191150 4.922779 2.497682 16 S 5.178804 2.086746 5.960686 4.176601 1.466002 17 O 6.218380 3.169403 6.859636 4.935723 2.467581 18 H 4.060009 4.215202 5.808750 5.313888 3.658979 19 H 4.719313 1.767835 4.804678 2.664506 1.106777 11 12 13 14 15 11 C 0.000000 12 H 2.704584 0.000000 13 H 4.659467 2.498145 0.000000 14 H 1.088644 2.687398 4.827265 0.000000 15 O 1.406544 4.102256 5.886548 2.015775 0.000000 16 S 2.526813 4.963537 6.252388 3.219005 1.463276 17 O 3.618398 6.023407 7.277485 3.913950 2.503456 18 H 1.087906 2.687989 4.828420 1.750401 2.010898 19 H 3.675696 5.308490 5.791187 4.213368 3.229330 16 17 18 19 16 S 0.000000 17 O 1.623745 0.000000 18 H 3.214683 4.468620 0.000000 19 H 2.101404 2.323467 4.567528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927273 -1.008412 0.071933 2 6 0 -1.648586 -1.500401 -0.072306 3 6 0 -0.534032 -0.621889 -0.114004 4 6 0 -0.753764 0.779256 -0.003654 5 6 0 -2.081479 1.256878 0.144254 6 6 0 -3.145626 0.381911 0.181052 7 1 0 0.846665 -1.742902 -1.192690 8 1 0 -3.788627 -1.687335 0.104269 9 1 0 -1.469866 -2.579806 -0.157233 10 6 0 0.835962 -1.144956 -0.267307 11 6 0 0.374700 1.715257 -0.041472 12 1 0 -2.243043 2.339046 0.228863 13 1 0 -4.171795 0.752800 0.295719 14 1 0 0.364374 2.297552 0.878294 15 8 0 1.676879 1.205750 -0.193457 16 16 0 1.973887 -0.221907 -0.314934 17 8 0 2.942770 -0.646833 0.916834 18 1 0 0.212666 2.411192 -0.861813 19 1 0 0.990839 -1.857228 0.565543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4036350 0.7244038 0.5855979 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 344.4265606850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002624 0.000603 -0.000094 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) = 0.556894045481E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013232595 0.001100592 -0.000085441 2 6 0.018375596 0.003779314 -0.000412323 3 6 -0.048483275 0.006431640 0.000030528 4 6 -0.002021818 -0.048200032 -0.000207471 5 6 0.012412259 0.012908015 -0.000236066 6 6 -0.005797773 -0.011539280 -0.000095756 7 1 0.006289803 -0.021804302 -0.016341086 8 1 0.002191281 0.002704361 0.000093898 9 1 -0.002609645 0.002667714 0.000211251 10 6 -0.126843462 -0.199771974 0.004293764 11 6 -0.027822923 0.027818158 0.007089470 12 1 0.000944026 -0.003238282 0.000104262 13 1 0.003504184 0.000552404 0.000081446 14 1 -0.000162308 0.011393227 0.013685067 15 8 -0.064875048 0.085786263 -0.006546986 16 16 0.289829988 0.145989000 0.052060846 17 8 -0.048573144 -0.001781837 -0.058868042 18 1 0.001553493 0.011602138 -0.013325704 19 1 0.005321361 -0.026397118 0.018468342 ------------------------------------------------------------------- Cartesian Forces: Max 0.289829988 RMS 0.057938795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272914103 RMS 0.033016489 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.09D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1296D-01 Trust test= 1.06D+00 RLast= 3.04D-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)= 0.07343458 RMS(Int)= 0.01486526 Iteration 2 RMS(Cart)= 0.01912004 RMS(Int)= 0.00125465 Iteration 3 RMS(Cart)= 0.00015121 RMS(Int)= 0.00125010 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00125010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60337 0.00613 0.01830 0.00000 0.01857 2.62194 R2 2.66752 -0.00865 -0.01677 0.00000 -0.01631 2.65121 R3 2.07346 -0.00344 -0.01045 0.00000 -0.01045 2.06301 R4 2.68298 -0.00759 -0.00846 0.00000 -0.00864 2.67434 R5 2.07377 -0.00363 -0.01111 0.00000 -0.01111 2.06266 R6 2.68824 0.00397 0.01394 0.00000 0.01125 2.69949 R7 2.78630 0.03219 0.19808 0.00000 0.19765 2.98395 R8 2.68103 -0.00628 -0.01126 0.00000 -0.01153 2.66950 R9 2.77150 0.04555 0.16830 0.00000 0.16636 2.93786 R10 2.60435 0.00689 0.01822 0.00000 0.01841 2.62276 R11 2.07384 -0.00328 -0.01051 0.00000 -0.01051 2.06333 R12 2.07331 -0.00352 -0.01061 0.00000 -0.01061 2.06270 R13 2.08212 0.02634 0.12023 0.00000 0.12023 2.20235 R14 2.77034 0.27291 0.35172 0.00000 0.35356 3.12390 R15 2.09151 0.03024 0.13900 0.00000 0.13900 2.23051 R16 2.05724 0.01696 0.07046 0.00000 0.07046 2.12770 R17 2.65798 0.02891 0.12730 0.00000 0.12772 2.78570 R18 2.05584 0.01632 0.06768 0.00000 0.06768 2.12352 R19 2.76519 0.12307 0.17783 0.00000 0.17990 2.94509 R20 3.06843 -0.07601 -0.17482 0.00000 -0.17482 2.89362 A1 2.09834 -0.00279 -0.00525 0.00000 -0.00520 2.09314 A2 2.10685 0.00087 0.00231 0.00000 0.00228 2.10913 A3 2.07799 0.00192 0.00294 0.00000 0.00291 2.08091 A4 2.10683 0.00274 0.00708 0.00000 0.00646 2.11330 A5 2.10660 -0.00228 -0.00642 0.00000 -0.00611 2.10049 A6 2.06975 -0.00046 -0.00066 0.00000 -0.00036 2.06939 A7 2.07821 0.00215 -0.00081 0.00000 -0.00045 2.07777 A8 2.10942 -0.01904 -0.02931 0.00000 -0.02687 2.08255 A9 2.09555 0.01689 0.03011 0.00000 0.02731 2.12286 A10 2.07627 -0.00616 -0.00868 0.00000 -0.00763 2.06864 A11 2.10337 0.03534 0.05077 0.00000 0.04646 2.14982 A12 2.10355 -0.02918 -0.04209 0.00000 -0.03882 2.06472 A13 2.10791 0.00573 0.01112 0.00000 0.01032 2.11823 A14 2.06893 -0.00204 -0.00361 0.00000 -0.00321 2.06571 A15 2.10635 -0.00368 -0.00751 0.00000 -0.00711 2.09924 A16 2.09880 -0.00167 -0.00346 0.00000 -0.00351 2.09529 A17 2.07798 0.00133 0.00197 0.00000 0.00200 2.07997 A18 2.10641 0.00034 0.00149 0.00000 0.00151 2.10792 A19 1.86385 0.00297 -0.00980 0.00000 -0.01016 1.85369 A20 2.09582 -0.01701 -0.01449 0.00000 -0.01298 2.08284 A21 1.85468 -0.00061 -0.02814 0.00000 -0.02860 1.82609 A22 1.88270 0.00850 0.02791 0.00000 0.02718 1.90988 A23 1.85604 -0.00775 -0.03906 0.00000 -0.04055 1.81550 A24 1.89762 0.01392 0.05774 0.00000 0.05727 1.95489 A25 1.88839 0.00260 0.03971 0.00000 0.03965 1.92804 A26 2.07595 0.00715 -0.05605 0.00000 -0.05801 2.01795 A27 1.88926 0.00434 0.04144 0.00000 0.04123 1.93049 A28 1.86903 -0.00589 0.00099 0.00000 0.00256 1.87159 A29 1.86869 -0.00044 -0.01348 0.00000 -0.01518 1.85351 A30 1.86308 -0.00854 -0.01092 0.00000 -0.00953 1.85354 A31 2.15353 0.01649 0.10546 0.00000 0.10851 2.26204 A32 2.04212 -0.05889 -0.11586 0.00000 -0.11153 1.93059 A33 1.84808 0.00674 0.00291 0.00000 0.00023 1.84831 A34 1.88963 0.01666 0.02424 0.00000 0.01957 1.90920 D1 -0.00043 -0.00013 -0.00048 0.00000 -0.00048 -0.00091 D2 3.14096 -0.00019 -0.00136 0.00000 -0.00133 3.13963 D3 -3.14148 0.00001 0.00040 0.00000 0.00039 -3.14108 D4 -0.00008 -0.00005 -0.00048 0.00000 -0.00047 -0.00055 D5 -0.00014 -0.00008 -0.00018 0.00000 -0.00019 -0.00033 D6 -3.14111 0.00014 0.00073 0.00000 0.00073 -3.14039 D7 3.14091 -0.00021 -0.00105 0.00000 -0.00105 3.13987 D8 -0.00006 0.00001 -0.00013 0.00000 -0.00013 -0.00019 D9 0.00075 0.00027 0.00091 0.00000 0.00094 0.00169 D10 3.14083 -0.00025 -0.00197 0.00000 -0.00192 3.13891 D11 -3.14064 0.00033 0.00177 0.00000 0.00178 -3.13886 D12 -0.00057 -0.00019 -0.00111 0.00000 -0.00107 -0.00164 D13 -0.00051 -0.00020 -0.00069 0.00000 -0.00072 -0.00123 D14 3.14051 -0.00079 -0.00199 0.00000 -0.00215 3.13836 D15 -3.14060 0.00034 0.00217 0.00000 0.00225 -3.13835 D16 0.00042 -0.00025 0.00087 0.00000 0.00082 0.00124 D17 0.98889 -0.00393 -0.02945 0.00000 -0.02928 0.95961 D18 3.13633 -0.00217 -0.01055 0.00000 -0.01064 3.12568 D19 -0.98712 0.00383 0.03294 0.00000 0.03263 -0.95450 D20 -2.15424 -0.00446 -0.03235 0.00000 -0.03223 -2.18647 D21 -0.00680 -0.00270 -0.01346 0.00000 -0.01360 -0.02040 D22 2.15293 0.00329 0.03003 0.00000 0.02967 2.18261 D23 -0.00005 0.00000 0.00005 0.00000 0.00007 0.00003 D24 3.14149 -0.00017 -0.00063 0.00000 -0.00062 3.14087 D25 -3.14106 0.00057 0.00135 0.00000 0.00140 -3.13966 D26 0.00047 0.00040 0.00068 0.00000 0.00070 0.00118 D27 -2.13158 0.00205 0.01316 0.00000 0.01454 -2.11704 D28 0.00400 0.00157 0.00795 0.00000 0.00803 0.01203 D29 2.13224 -0.00107 -0.01194 0.00000 -0.01317 2.11907 D30 1.00943 0.00146 0.01183 0.00000 0.01313 1.02256 D31 -3.13818 0.00097 0.00663 0.00000 0.00662 -3.13156 D32 -1.00994 -0.00166 -0.01326 0.00000 -0.01458 -1.02452 D33 0.00038 0.00014 0.00039 0.00000 0.00039 0.00077 D34 3.14134 -0.00008 -0.00054 0.00000 -0.00054 3.14080 D35 -3.14116 0.00032 0.00108 0.00000 0.00110 -3.14006 D36 -0.00019 0.00009 0.00016 0.00000 0.00017 -0.00003 D37 0.00845 0.00419 0.01660 0.00000 0.01524 0.02369 D38 2.11541 -0.00653 -0.02611 0.00000 -0.02486 2.09054 D39 2.14675 0.00309 0.01722 0.00000 0.01553 2.16228 D40 -2.02948 -0.00763 -0.02549 0.00000 -0.02457 -2.05405 D41 -2.13056 0.00559 0.01456 0.00000 0.01349 -2.11707 D42 -0.02360 -0.00513 -0.02815 0.00000 -0.02661 -0.05021 D43 -0.00209 0.00061 -0.00428 0.00000 -0.00381 -0.00591 D44 2.14310 0.00425 0.00974 0.00000 0.00993 2.15303 D45 -2.14338 -0.00307 -0.01049 0.00000 -0.01071 -2.15408 D46 -0.00410 -0.00327 -0.00793 0.00000 -0.00733 -0.01143 D47 -2.08902 0.01435 0.04864 0.00000 0.04820 -2.04083 Item Value Threshold Converged? Maximum Force 0.272914 0.000450 NO RMS Force 0.033016 0.000300 NO Maximum Displacement 0.360301 0.001800 NO RMS Displacement 0.083699 0.001200 NO Predicted change in Energy=-6.294656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.651302 0.836463 0.013840 2 6 0 -5.263868 0.839981 0.023408 3 6 0 -4.536343 2.053830 0.031891 4 6 0 -5.250940 3.290758 0.032616 5 6 0 -6.663072 3.254013 0.023267 6 6 0 -7.354353 2.050553 0.013573 7 1 0 -2.642518 1.359526 -0.868288 8 1 0 -7.208620 -0.102240 0.007793 9 1 0 -4.709974 -0.100547 0.025530 10 6 0 -2.958001 2.009278 0.046329 11 6 0 -4.549830 4.678277 0.045810 12 1 0 -7.206504 4.201037 0.024541 13 1 0 -8.445733 2.033408 0.007142 14 1 0 -4.868756 5.272008 0.947747 15 8 0 -3.076022 4.647789 0.041797 16 16 0 -2.107566 3.426780 0.033317 17 8 0 -1.275757 3.428762 1.318919 18 1 0 -4.853337 5.283344 -0.851140 19 1 0 -2.687249 1.339609 0.979829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387471 0.000000 3 C 2.440360 1.415201 0.000000 4 C 2.825762 2.450829 1.428510 0.000000 5 C 2.417596 2.790219 2.442025 1.412641 0.000000 6 C 1.402960 2.415722 2.818072 2.441888 1.387904 7 H 4.137885 2.817183 2.208836 3.368257 4.533079 8 H 1.091698 2.161038 3.433698 3.917341 3.400337 9 H 2.155661 1.091511 2.161372 3.434188 3.881709 10 C 3.875179 2.585498 1.579036 2.626776 3.908637 11 C 4.379125 3.904211 2.624518 1.554650 2.548496 12 H 3.410091 3.882079 3.426414 2.157058 1.091868 13 H 2.157013 3.398353 3.909522 3.433406 2.160559 14 H 4.870699 4.544598 3.362433 2.215599 2.854214 15 O 5.225860 4.391630 2.976787 2.563569 3.848362 16 S 5.230263 4.080915 2.789973 3.146316 4.558792 17 O 6.108987 4.927998 3.765409 4.180395 5.543683 18 H 4.873974 4.547180 3.363033 2.215742 2.856207 19 H 4.110961 2.793445 2.197236 3.358081 4.515210 6 7 8 9 10 6 C 0.000000 7 H 4.843200 0.000000 8 H 2.157728 4.873762 0.000000 9 H 3.408829 2.684232 2.498709 0.000000 10 C 4.396668 1.165433 4.746341 2.742481 0.000000 11 C 3.843348 3.935419 5.470279 4.781549 3.107647 12 H 2.155589 5.449890 4.303311 4.973559 4.780592 13 H 1.091533 5.907436 2.468085 4.302324 5.487925 14 H 4.174763 4.854032 5.936414 5.453443 3.887022 15 O 5.005053 3.439311 6.296213 5.021630 2.641154 16 S 5.424313 2.317889 6.202853 4.383449 1.653095 17 O 6.368102 3.306607 7.027509 5.091437 2.542512 18 H 4.177769 4.503817 5.940509 5.456683 3.888092 19 H 4.818813 1.848766 4.844231 2.660104 1.180332 11 12 13 14 15 11 C 0.000000 12 H 2.699283 0.000000 13 H 4.709022 2.496920 0.000000 14 H 1.125931 2.732097 4.916099 0.000000 15 O 1.474129 4.154608 5.972436 2.103399 0.000000 16 S 2.744276 5.157395 6.489571 3.444592 1.558474 17 O 3.728492 6.119280 7.421343 4.055239 2.521512 18 H 1.123718 2.734154 4.919760 1.798988 2.088089 19 H 3.935518 5.433600 5.881124 4.497084 3.460507 16 17 18 19 16 S 0.000000 17 O 1.531236 0.000000 18 H 3.430503 4.576867 0.000000 19 H 2.363938 2.543983 4.857719 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 -3.018344 -1.003586 0.068675 2 6 0 -1.730293 -1.503411 -0.058504 3 6 0 -0.611396 -0.637845 -0.099217 4 6 0 -0.821358 0.772010 -0.005067 5 6 0 -2.144433 1.249850 0.124146 6 6 0 -3.226042 0.380887 0.160274 7 1 0 0.813513 -1.922010 -1.194440 8 1 0 -3.878666 -1.674899 0.100148 9 1 0 -1.560654 -2.579387 -0.128471 10 6 0 0.836437 -1.251817 -0.241261 11 6 0 0.336962 1.808503 -0.035263 12 1 0 -2.301712 2.327900 0.196582 13 1 0 -4.244410 0.760621 0.261138 14 1 0 0.335133 2.428488 0.904597 15 8 0 1.691482 1.246470 -0.185099 16 16 0 2.141897 -0.240118 -0.311693 17 8 0 3.022859 -0.608077 0.885469 18 1 0 0.200672 2.529280 -0.886526 19 1 0 0.921852 -2.022791 0.648395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3031361 0.6740904 0.5453326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7972689556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004643 0.001077 -0.000796 Ang= 0.55 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) = -0.344208077169E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9990 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 -0.004642745 0.001807986 -0.000025170 2 6 0.017306658 0.008054644 -0.000216667 3 6 0.024194785 0.020234197 0.000235121 4 6 0.026319479 0.000440472 0.000135476 5 6 0.012789221 0.009431063 -0.000023828 6 6 -0.001798651 -0.004637541 -0.000056633 7 1 -0.006314808 0.011566475 0.018482508 8 1 0.001693040 0.000255823 0.000047431 9 1 -0.001316066 0.000411213 0.000097646 10 6 -0.084118274 -0.092855385 0.003831807 11 6 -0.001719040 -0.020895302 0.005713287 12 1 -0.000817324 -0.001117172 0.000055566 13 1 0.001088365 0.001315571 0.000034925 14 1 0.008553012 -0.008149906 -0.005416763 15 8 -0.072513687 0.038473785 -0.007104574 16 16 0.103618928 0.031929919 0.032093110 17 8 -0.026305941 -0.002970055 -0.032266109 18 1 0.008896392 -0.007600058 0.005075317 19 1 -0.004913345 0.014304269 -0.020692451 ------------------------------------------------------------------- Cartesian Forces: Max 0.103618928 RMS 0.026940451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072245327 RMS 0.013519240 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02199 0.02288 0.02396 Eigenvalues --- 0.04708 0.05468 0.06484 0.07940 0.08466 Eigenvalues --- 0.08958 0.12302 0.12470 0.12981 0.13016 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.18816 Eigenvalues --- 0.22000 0.22511 0.23158 0.23962 0.24515 Eigenvalues --- 0.24911 0.33609 0.33654 0.33672 0.33685 Eigenvalues --- 0.35133 0.37230 0.37230 0.37231 0.38117 Eigenvalues --- 0.39322 0.39841 0.40683 0.42041 0.42565 Eigenvalues --- 0.45032 0.48476 0.49772 0.51923 0.66898 Eigenvalues --- 1.15828 RFO step: Lambda=-3.57624856D-02 EMin= 1.80483858D-02 Quartic linear search produced a step of 0.14194. Iteration 1 RMS(Cart)= 0.03719933 RMS(Int)= 0.00094228 Iteration 2 RMS(Cart)= 0.00118529 RMS(Int)= 0.00045595 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00045595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62194 0.00159 0.00264 0.00645 0.00910 2.63104 R2 2.65121 -0.00324 -0.00231 -0.00409 -0.00639 2.64482 R3 2.06301 -0.00108 -0.00148 -0.00377 -0.00526 2.05775 R4 2.67434 -0.01391 -0.00123 -0.03545 -0.03667 2.63768 R5 2.06266 -0.00102 -0.00158 -0.00363 -0.00520 2.05745 R6 2.69949 -0.02396 0.00160 -0.06979 -0.06862 2.63087 R7 2.98395 -0.05249 0.02805 -0.10880 -0.08080 2.90315 R8 2.66950 -0.01010 -0.00164 -0.02703 -0.02869 2.64081 R9 2.93786 -0.03484 0.02361 -0.08125 -0.05803 2.87983 R10 2.62276 0.00136 0.00261 0.00556 0.00817 2.63092 R11 2.06333 -0.00056 -0.00149 -0.00225 -0.00374 2.05959 R12 2.06270 -0.00111 -0.00151 -0.00385 -0.00535 2.05735 R13 2.20235 -0.02266 0.01707 -0.05231 -0.03525 2.16710 R14 3.12390 0.07225 0.05018 0.08399 0.13454 3.25844 R15 2.23051 -0.02561 0.01973 -0.05876 -0.03903 2.19148 R16 2.12770 -0.01106 0.01000 -0.02498 -0.01498 2.11272 R17 2.78570 -0.03797 0.01813 -0.06686 -0.04870 2.73700 R18 2.12352 -0.01055 0.00961 -0.02379 -0.01419 2.10933 R19 2.94509 0.04483 0.02553 0.05804 0.08394 3.02903 R20 2.89362 -0.04138 -0.02481 -0.11270 -0.13751 2.75610 A1 2.09314 -0.00294 -0.00074 -0.00522 -0.00603 2.08711 A2 2.10913 0.00010 0.00032 -0.00502 -0.00466 2.10448 A3 2.08091 0.00284 0.00041 0.01024 0.01069 2.09160 A4 2.11330 -0.00113 0.00092 -0.00856 -0.00772 2.10558 A5 2.10049 -0.00039 -0.00087 -0.00117 -0.00200 2.09849 A6 2.06939 0.00152 -0.00005 0.00973 0.00972 2.07911 A7 2.07777 0.00550 -0.00006 0.01655 0.01661 2.09438 A8 2.08255 -0.01446 -0.00381 -0.03785 -0.04137 2.04118 A9 2.12286 0.00896 0.00388 0.02127 0.02471 2.14757 A10 2.06864 0.00269 -0.00108 0.01376 0.01295 2.08159 A11 2.14982 0.01287 0.00659 0.01933 0.02515 2.17497 A12 2.06472 -0.01556 -0.00551 -0.03309 -0.03810 2.02662 A13 2.11823 -0.00064 0.00146 -0.00816 -0.00684 2.11139 A14 2.06571 0.00162 -0.00046 0.01145 0.01107 2.07678 A15 2.09924 -0.00099 -0.00101 -0.00329 -0.00423 2.09501 A16 2.09529 -0.00348 -0.00050 -0.00837 -0.00897 2.08632 A17 2.07997 0.00308 0.00028 0.01165 0.01199 2.09196 A18 2.10792 0.00040 0.00021 -0.00329 -0.00302 2.10490 A19 1.85369 0.00155 -0.00144 0.00140 -0.00036 1.85333 A20 2.08284 -0.00411 -0.00184 0.00156 0.00014 2.08298 A21 1.82609 0.00146 -0.00406 -0.00232 -0.00636 1.81972 A22 1.90988 0.00136 0.00386 0.00563 0.00945 1.91934 A23 1.81550 -0.00107 -0.00576 -0.00828 -0.01418 1.80132 A24 1.95489 0.00114 0.00813 0.00034 0.00822 1.96311 A25 1.92804 -0.00105 0.00563 0.01534 0.02064 1.94868 A26 2.01795 0.01001 -0.00823 0.00415 -0.00443 2.01351 A27 1.93049 -0.00026 0.00585 0.01042 0.01574 1.94622 A28 1.87159 -0.00636 0.00036 -0.02839 -0.02781 1.84378 A29 1.85351 0.00473 -0.00215 0.03936 0.03608 1.88958 A30 1.85354 -0.00766 -0.00135 -0.04001 -0.04115 1.81240 A31 2.26204 -0.00417 0.01540 0.00939 0.02541 2.28745 A32 1.93059 -0.02359 -0.01583 -0.05593 -0.07144 1.85915 A33 1.84831 -0.00097 0.00003 -0.02709 -0.02814 1.82017 A34 1.90920 0.00732 0.00278 0.00955 0.00917 1.91837 D1 -0.00091 -0.00009 -0.00007 -0.00113 -0.00113 -0.00204 D2 3.13963 -0.00010 -0.00019 -0.00238 -0.00251 3.13712 D3 -3.14108 -0.00002 0.00006 0.00024 0.00032 -3.14076 D4 -0.00055 -0.00003 -0.00007 -0.00101 -0.00105 -0.00160 D5 -0.00033 -0.00006 -0.00003 -0.00055 -0.00057 -0.00090 D6 -3.14039 0.00008 0.00010 0.00106 0.00115 -3.13924 D7 3.13987 -0.00013 -0.00015 -0.00191 -0.00202 3.13785 D8 -0.00019 0.00001 -0.00002 -0.00030 -0.00031 -0.00049 D9 0.00169 0.00021 0.00013 0.00235 0.00243 0.00412 D10 3.13891 -0.00016 -0.00027 -0.00471 -0.00486 3.13405 D11 -3.13886 0.00022 0.00025 0.00360 0.00380 -3.13506 D12 -0.00164 -0.00015 -0.00015 -0.00347 -0.00349 -0.00513 D13 -0.00123 -0.00017 -0.00010 -0.00188 -0.00198 -0.00322 D14 3.13836 -0.00061 -0.00030 -0.00438 -0.00469 3.13367 D15 -3.13835 0.00027 0.00032 0.00551 0.00594 -3.13241 D16 0.00124 -0.00018 0.00012 0.00301 0.00324 0.00448 D17 0.95961 -0.00073 -0.00416 -0.01440 -0.01847 0.94114 D18 3.12568 -0.00054 -0.00151 -0.00437 -0.00578 3.11990 D19 -0.95450 -0.00072 0.00463 -0.00482 -0.00013 -0.95462 D20 -2.18647 -0.00112 -0.00457 -0.02167 -0.02603 -2.21250 D21 -0.02040 -0.00093 -0.00193 -0.01164 -0.01334 -0.03374 D22 2.18261 -0.00110 0.00421 -0.01209 -0.00768 2.17492 D23 0.00003 0.00001 0.00001 0.00023 0.00026 0.00029 D24 3.14087 -0.00011 -0.00009 -0.00089 -0.00096 3.13991 D25 -3.13966 0.00040 0.00020 0.00254 0.00267 -3.13700 D26 0.00118 0.00029 0.00010 0.00142 0.00144 0.00262 D27 -2.11704 0.00288 0.00206 0.03464 0.03714 -2.07990 D28 0.01203 0.00096 0.00114 0.01212 0.01315 0.02518 D29 2.11907 -0.00214 -0.00187 -0.02970 -0.03215 2.08692 D30 1.02256 0.00245 0.00186 0.03220 0.03456 1.05712 D31 -3.13156 0.00054 0.00094 0.00968 0.01058 -3.12098 D32 -1.02452 -0.00257 -0.00207 -0.03215 -0.03472 -1.05924 D33 0.00077 0.00010 0.00006 0.00100 0.00101 0.00178 D34 3.14080 -0.00004 -0.00008 -0.00063 -0.00071 3.14009 D35 -3.14006 0.00022 0.00016 0.00213 0.00224 -3.13782 D36 -0.00003 0.00008 0.00002 0.00051 0.00052 0.00049 D37 0.02369 0.00114 0.00216 0.00416 0.00581 0.02950 D38 2.09054 -0.00314 -0.00353 -0.02973 -0.03223 2.05832 D39 2.16228 0.00130 0.00220 0.01234 0.01393 2.17621 D40 -2.05405 -0.00299 -0.00349 -0.02156 -0.02411 -2.07816 D41 -2.11707 0.00147 0.00192 0.00584 0.00712 -2.10995 D42 -0.05021 -0.00282 -0.00378 -0.02806 -0.03092 -0.08113 D43 -0.00591 0.00004 -0.00054 -0.02003 -0.02046 -0.02637 D44 2.15303 0.00062 0.00141 -0.01933 -0.01811 2.13491 D45 -2.15408 -0.00039 -0.00152 -0.00573 -0.00730 -2.16138 D46 -0.01143 -0.00080 -0.00104 0.01215 0.01133 -0.00009 D47 -2.04083 0.00968 0.00684 0.07174 0.07878 -1.96204 Item Value Threshold Converged? Maximum Force 0.072245 0.000450 NO RMS Force 0.013519 0.000300 NO Maximum Displacement 0.140364 0.001800 NO RMS Displacement 0.037136 0.001200 NO Predicted change in Energy=-1.986673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.624228 0.849348 0.011723 2 6 0 -5.232056 0.864751 0.020996 3 6 0 -4.534054 2.073460 0.029230 4 6 0 -5.230066 3.279180 0.033186 5 6 0 -6.627387 3.261431 0.024901 6 6 0 -7.328613 2.058753 0.013142 7 1 0 -2.703733 1.326199 -0.836294 8 1 0 -7.167734 -0.094212 0.006084 9 1 0 -4.673454 -0.069778 0.024200 10 6 0 -3.000092 1.991546 0.049476 11 6 0 -4.576762 4.655853 0.052062 12 1 0 -7.167727 4.207933 0.029650 13 1 0 -8.417281 2.051984 0.008140 14 1 0 -4.866463 5.237477 0.961851 15 8 0 -3.128523 4.655685 0.033470 16 16 0 -2.075762 3.446995 0.027895 17 8 0 -1.338946 3.424145 1.286348 18 1 0 -4.855336 5.253464 -0.848595 19 1 0 -2.761526 1.328416 0.970456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392288 0.000000 3 C 2.422309 1.395798 0.000000 4 C 2.801469 2.414461 1.392196 0.000000 5 C 2.412120 2.773272 2.406936 1.397459 0.000000 6 C 1.399578 2.412728 2.794644 2.427704 1.392225 7 H 4.039405 2.709297 2.158148 3.309454 4.458906 8 H 1.088916 2.160251 3.411101 3.890382 3.398922 9 H 2.156494 1.088756 2.147773 3.394911 3.861970 10 C 3.800053 2.500428 1.536281 2.575083 3.843238 11 C 4.322410 3.847445 2.582848 1.523939 2.479963 12 H 3.402323 3.863128 3.390016 2.148749 1.089887 13 H 2.159024 3.399316 3.883344 3.415403 2.160269 14 H 4.821634 4.487716 3.315310 2.197624 2.807755 15 O 5.168039 4.335457 2.939970 2.512220 3.766440 16 S 5.237993 4.078017 2.815990 3.158769 4.555407 17 O 6.015684 4.827828 3.689636 4.090507 5.439241 18 H 4.823417 4.489867 3.314547 2.194483 2.805594 19 H 4.008633 2.687001 2.140759 3.282932 4.424421 6 7 8 9 10 6 C 0.000000 7 H 4.758959 0.000000 8 H 2.158979 4.759672 0.000000 9 H 3.403033 2.563007 2.494466 0.000000 10 C 4.329195 1.146780 4.660634 2.655153 0.000000 11 C 3.784063 3.922245 5.410950 4.726703 3.095872 12 H 2.155257 5.383445 4.302209 4.951791 4.720375 13 H 1.088701 5.821036 2.483451 4.303298 5.417684 14 H 4.131165 4.817553 5.885257 5.392903 3.853808 15 O 4.938140 3.467335 6.235182 4.971610 2.667281 16 S 5.433220 2.374647 6.202323 4.372152 1.724292 17 O 6.273872 3.281712 6.927676 4.991940 2.518253 18 H 4.131086 4.478052 5.888573 5.397384 3.858571 19 H 4.723148 1.807675 4.729541 2.550650 1.159680 11 12 13 14 15 11 C 0.000000 12 H 2.629493 0.000000 13 H 4.640221 2.491980 0.000000 14 H 1.118002 2.687894 4.864694 0.000000 15 O 1.448358 4.063947 5.894986 2.054460 0.000000 16 S 2.777935 5.148508 6.493174 3.444722 1.602893 17 O 3.677502 6.014009 7.322532 3.979554 2.507784 18 H 1.116210 2.685442 4.865277 1.810550 2.029104 19 H 3.900047 5.347086 5.782488 4.439773 3.476111 16 17 18 19 16 S 0.000000 17 O 1.458467 0.000000 18 H 3.428935 4.502154 0.000000 19 H 2.418072 2.552568 4.806140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993489 -0.997620 0.062545 2 6 0 -1.697717 -1.491938 -0.060300 3 6 0 -0.605622 -0.623507 -0.097811 4 6 0 -0.806024 0.751202 -0.007119 5 6 0 -2.107348 1.245168 0.117158 6 6 0 -3.200498 0.383699 0.151571 7 1 0 0.743318 -1.942288 -1.146038 8 1 0 -3.844675 -1.676091 0.092482 9 1 0 -1.524151 -2.564751 -0.126170 10 6 0 0.786542 -1.260605 -0.224874 11 6 0 0.307383 1.791550 -0.026922 12 1 0 -2.258940 2.322040 0.189414 13 1 0 -4.211655 0.775042 0.249963 14 1 0 0.327924 2.391752 0.916086 15 8 0 1.647059 1.263707 -0.183096 16 16 0 2.176633 -0.243899 -0.309362 17 8 0 2.953974 -0.598036 0.872778 18 1 0 0.195416 2.494545 -0.886681 19 1 0 0.839004 -2.010937 0.657797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269385 0.6874095 0.5545732 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 339.9243582224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000768 0.001091 -0.000007 Ang= 0.15 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) = -0.588782020110E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002030994 -0.000856399 0.000008235 2 6 -0.002254058 -0.009506386 -0.000572408 3 6 0.037204249 0.006286824 0.000460865 4 6 0.011089657 0.020947614 0.000458086 5 6 -0.007870529 0.003368627 -0.000196259 6 6 -0.002065051 -0.001335528 -0.000001254 7 1 -0.001290720 0.010404612 0.012094262 8 1 0.000557404 -0.000380293 0.000001497 9 1 -0.001196241 -0.001702926 0.000016157 10 6 -0.048989382 -0.057153729 -0.001294584 11 6 0.008504831 -0.011869951 0.003958155 12 1 -0.001879265 -0.000100245 0.000017034 13 1 0.000072454 0.000664006 -0.000012374 14 1 0.003458767 -0.004648754 -0.002749099 15 8 -0.037666135 0.024223452 -0.007359810 16 16 0.034967683 0.011507782 -0.002850602 17 8 0.005763792 0.000312290 0.009597164 18 1 0.002691618 -0.003465740 0.002344974 19 1 0.000931920 0.013304744 -0.013920038 ------------------------------------------------------------------- Cartesian Forces: Max 0.057153729 RMS 0.014698065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037737261 RMS 0.006933664 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.45D-02 DEPred=-1.99D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5012D-01 Trust test= 1.23D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02020 Eigenvalues --- 0.02126 0.02156 0.02200 0.02285 0.02379 Eigenvalues --- 0.04635 0.05482 0.06506 0.07761 0.08492 Eigenvalues --- 0.09519 0.12232 0.12576 0.12938 0.13192 Eigenvalues --- 0.15869 0.16000 0.16000 0.16006 0.18097 Eigenvalues --- 0.21999 0.22434 0.23265 0.23748 0.24273 Eigenvalues --- 0.24769 0.30848 0.33649 0.33662 0.33685 Eigenvalues --- 0.33739 0.37230 0.37230 0.37343 0.38591 Eigenvalues --- 0.39516 0.39883 0.40628 0.41664 0.42401 Eigenvalues --- 0.44676 0.48337 0.48525 0.50604 0.62179 Eigenvalues --- 1.15555 RFO step: Lambda=-1.05746022D-02 EMin= 1.80514386D-02 Quartic linear search produced a step of 0.36432. Iteration 1 RMS(Cart)= 0.02055851 RMS(Int)= 0.00052111 Iteration 2 RMS(Cart)= 0.00052147 RMS(Int)= 0.00022249 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00022249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63104 0.00259 0.00332 0.00769 0.01101 2.64205 R2 2.64482 0.00207 -0.00233 0.00529 0.00296 2.64778 R3 2.05775 0.00005 -0.00192 -0.00011 -0.00203 2.05572 R4 2.63768 0.01229 -0.01336 0.04320 0.02985 2.66752 R5 2.05745 0.00085 -0.00190 0.00293 0.00103 2.05848 R6 2.63087 0.00905 -0.02500 0.03388 0.00884 2.63971 R7 2.90315 -0.02619 -0.02944 -0.05041 -0.07984 2.82331 R8 2.64081 0.01061 -0.01045 0.03578 0.02532 2.66613 R9 2.87983 -0.01498 -0.02114 -0.02906 -0.05027 2.82956 R10 2.63092 0.00253 0.00297 0.00700 0.00997 2.64090 R11 2.05959 0.00084 -0.00136 0.00277 0.00140 2.06099 R12 2.05735 -0.00008 -0.00195 -0.00062 -0.00257 2.05478 R13 2.16710 -0.01571 -0.01284 -0.03862 -0.05146 2.11564 R14 3.25844 0.03774 0.04902 0.05679 0.10586 3.36430 R15 2.19148 -0.01847 -0.01422 -0.04596 -0.06018 2.13130 R16 2.11272 -0.00555 -0.00546 -0.01047 -0.01593 2.09679 R17 2.73700 -0.01985 -0.01774 -0.03483 -0.05258 2.68442 R18 2.10933 -0.00442 -0.00517 -0.00684 -0.01201 2.09732 R19 3.02903 0.02550 0.03058 0.03972 0.07033 3.09936 R20 2.75610 0.01119 -0.05010 0.03845 -0.01165 2.74446 A1 2.08711 0.00178 -0.00220 0.00773 0.00550 2.09261 A2 2.10448 -0.00158 -0.00170 -0.00786 -0.00954 2.09494 A3 2.09160 -0.00020 0.00389 0.00012 0.00404 2.09563 A4 2.10558 0.00000 -0.00281 0.00043 -0.00241 2.10317 A5 2.09849 -0.00196 -0.00073 -0.01494 -0.01565 2.08284 A6 2.07911 0.00195 0.00354 0.01450 0.01805 2.09717 A7 2.09438 -0.00231 0.00605 -0.01185 -0.00574 2.08864 A8 2.04118 -0.00067 -0.01507 0.00545 -0.00954 2.03163 A9 2.14757 0.00298 0.00900 0.00636 0.01521 2.16278 A10 2.08159 -0.00119 0.00472 -0.00079 0.00401 2.08561 A11 2.17497 0.00340 0.00916 -0.00195 0.00698 2.18194 A12 2.02662 -0.00222 -0.01388 0.00276 -0.01098 2.01563 A13 2.11139 0.00010 -0.00249 -0.00153 -0.00407 2.10732 A14 2.07678 0.00168 0.00403 0.01324 0.01729 2.09407 A15 2.09501 -0.00178 -0.00154 -0.01170 -0.01322 2.08179 A16 2.08632 0.00161 -0.00327 0.00601 0.00270 2.08903 A17 2.09196 -0.00012 0.00437 0.00094 0.00532 2.09729 A18 2.10490 -0.00149 -0.00110 -0.00694 -0.00803 2.09687 A19 1.85333 0.00401 -0.00013 0.03218 0.03182 1.88515 A20 2.08298 -0.00303 0.00005 -0.00529 -0.00518 2.07780 A21 1.81972 0.00488 -0.00232 0.03609 0.03362 1.85334 A22 1.91934 -0.00140 0.00344 -0.02017 -0.01666 1.90268 A23 1.80132 0.00038 -0.00516 0.00884 0.00252 1.80384 A24 1.96311 -0.00389 0.00300 -0.04471 -0.04197 1.92114 A25 1.94868 -0.00145 0.00752 -0.00184 0.00571 1.95439 A26 2.01351 0.00800 -0.00162 0.01872 0.01692 2.03043 A27 1.94622 -0.00227 0.00573 -0.00809 -0.00258 1.94365 A28 1.84378 -0.00354 -0.01013 -0.01140 -0.02141 1.82238 A29 1.88958 0.00253 0.01314 0.01345 0.02601 1.91560 A30 1.81240 -0.00353 -0.01499 -0.01114 -0.02612 1.78628 A31 2.28745 -0.00426 0.00926 -0.01057 -0.00150 2.28595 A32 1.85915 -0.00709 -0.02603 -0.00747 -0.03384 1.82531 A33 1.82017 0.00323 -0.01025 0.02412 0.01355 1.83372 A34 1.91837 0.00183 0.00334 0.00806 0.01056 1.92894 D1 -0.00204 -0.00002 -0.00041 0.00016 -0.00022 -0.00225 D2 3.13712 -0.00010 -0.00091 -0.00187 -0.00276 3.13436 D3 -3.14076 0.00002 0.00012 0.00062 0.00077 -3.13999 D4 -0.00160 -0.00006 -0.00038 -0.00140 -0.00178 -0.00338 D5 -0.00090 0.00003 -0.00021 0.00135 0.00119 0.00029 D6 -3.13924 0.00001 0.00042 -0.00037 0.00004 -3.13920 D7 3.13785 -0.00001 -0.00074 0.00087 0.00018 3.13803 D8 -0.00049 -0.00003 -0.00011 -0.00085 -0.00097 -0.00146 D9 0.00412 -0.00003 0.00089 -0.00266 -0.00188 0.00225 D10 3.13405 -0.00025 -0.00177 -0.00553 -0.00730 3.12675 D11 -3.13506 0.00005 0.00139 -0.00062 0.00073 -3.13433 D12 -0.00513 -0.00016 -0.00127 -0.00349 -0.00469 -0.00982 D13 -0.00322 0.00007 -0.00072 0.00357 0.00294 -0.00028 D14 3.13367 0.00018 -0.00171 0.00913 0.00765 3.14133 D15 -3.13241 0.00033 0.00216 0.00663 0.00898 -3.12343 D16 0.00448 0.00043 0.00118 0.01219 0.01369 0.01818 D17 0.94114 0.00123 -0.00673 0.00502 -0.00125 0.93990 D18 3.11990 0.00060 -0.00211 0.00204 0.00035 3.12026 D19 -0.95462 -0.00258 -0.00005 -0.03066 -0.03092 -0.98554 D20 -2.21250 0.00097 -0.00948 0.00193 -0.00709 -2.21958 D21 -0.03374 0.00035 -0.00486 -0.00106 -0.00549 -0.03923 D22 2.17492 -0.00283 -0.00280 -0.03375 -0.03676 2.13816 D23 0.00029 -0.00005 0.00009 -0.00202 -0.00197 -0.00168 D24 3.13991 0.00000 -0.00035 0.00005 -0.00029 3.13962 D25 -3.13700 -0.00016 0.00097 -0.00711 -0.00629 3.13989 D26 0.00262 -0.00011 0.00053 -0.00504 -0.00461 -0.00199 D27 -2.07990 0.00041 0.01353 0.00923 0.02287 -2.05704 D28 0.02518 0.00049 0.00479 0.00648 0.01138 0.03656 D29 2.08692 -0.00023 -0.01171 -0.00106 -0.01303 2.07389 D30 1.05712 0.00051 0.01259 0.01462 0.02745 1.08457 D31 -3.12098 0.00059 0.00385 0.01187 0.01596 -3.10502 D32 -1.05924 -0.00012 -0.01265 0.00434 -0.00845 -1.06769 D33 0.00178 0.00000 0.00037 -0.00042 -0.00009 0.00169 D34 3.14009 0.00003 -0.00026 0.00134 0.00108 3.14118 D35 -3.13782 -0.00005 0.00081 -0.00254 -0.00180 -3.13962 D36 0.00049 -0.00002 0.00019 -0.00079 -0.00062 -0.00013 D37 0.02950 -0.00136 0.00212 -0.02286 -0.02070 0.00880 D38 2.05832 -0.00087 -0.01174 -0.00597 -0.01742 2.04089 D39 2.17621 0.00055 0.00507 -0.00038 0.00447 2.18068 D40 -2.07816 0.00104 -0.00879 0.01650 0.00775 -2.07042 D41 -2.10995 -0.00213 0.00259 -0.02823 -0.02547 -2.13542 D42 -0.08113 -0.00164 -0.01127 -0.01135 -0.02219 -0.10333 D43 -0.02637 -0.00171 -0.00745 -0.04047 -0.04813 -0.07449 D44 2.13491 -0.00102 -0.00660 -0.03922 -0.04616 2.08875 D45 -2.16138 -0.00106 -0.00266 -0.03340 -0.03595 -2.19733 D46 -0.00009 0.00215 0.00413 0.04640 0.05019 0.05010 D47 -1.96204 0.00118 0.02870 0.01840 0.04710 -1.91495 Item Value Threshold Converged? Maximum Force 0.037737 0.000450 NO RMS Force 0.006934 0.000300 NO Maximum Displacement 0.063516 0.001800 NO RMS Displacement 0.020602 0.001200 NO Predicted change in Energy=-7.714940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.626088 0.851629 0.005258 2 6 0 -5.227992 0.855072 0.011248 3 6 0 -4.514551 2.073022 0.025106 4 6 0 -5.212370 3.283060 0.035604 5 6 0 -6.623174 3.271415 0.031865 6 6 0 -7.327534 2.064506 0.015777 7 1 0 -2.707699 1.320561 -0.804948 8 1 0 -7.168163 -0.091488 -0.003924 9 1 0 -4.691931 -0.093199 0.009839 10 6 0 -3.024302 1.969814 0.050401 11 6 0 -4.579263 4.639882 0.050990 12 1 0 -7.175990 4.211504 0.041860 13 1 0 -8.414871 2.066889 0.013422 14 1 0 -4.841734 5.210247 0.965838 15 8 0 -3.159764 4.673455 0.008424 16 16 0 -2.054041 3.462424 0.035811 17 8 0 -1.335295 3.457756 1.297781 18 1 0 -4.857608 5.226125 -0.849352 19 1 0 -2.767376 1.349955 0.956918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398112 0.000000 3 C 2.439423 1.411593 0.000000 4 C 2.812717 2.428160 1.396873 0.000000 5 C 2.419934 2.790282 2.425383 1.410857 0.000000 6 C 1.401146 2.422979 2.813011 2.441144 1.397502 7 H 4.028660 2.689746 2.126006 3.291095 4.453878 8 H 1.087842 2.158812 3.424559 3.900546 3.406965 9 H 2.152599 1.089303 2.173524 3.416232 3.879538 10 C 3.771635 2.469906 1.494032 2.551954 3.827059 11 C 4.306094 3.840210 2.567806 1.497340 2.459804 12 H 3.404775 3.880886 3.414183 2.172062 1.090630 13 H 2.162562 3.409502 3.900343 3.425723 2.159028 14 H 4.806682 4.475265 3.291536 2.171810 2.793726 15 O 5.159629 4.342537 2.932231 2.479341 3.736506 16 S 5.265054 4.107659 2.825715 3.163418 4.573125 17 O 6.037798 4.856154 3.693895 4.081093 5.440490 18 H 4.795216 4.470339 3.290050 2.164372 2.777527 19 H 4.005451 2.682132 2.108013 3.250186 4.406235 6 7 8 9 10 6 C 0.000000 7 H 4.750781 0.000000 8 H 2.161966 4.746711 0.000000 9 H 3.406190 2.569002 2.476271 0.000000 10 C 4.304412 1.119549 4.628553 2.653046 0.000000 11 C 3.766535 3.905544 5.393633 4.734600 3.089848 12 H 2.152498 5.388901 4.303243 4.970115 4.718236 13 H 1.087343 5.813652 2.492624 4.304217 5.391570 14 H 4.120377 4.776971 5.870358 5.391003 3.826420 15 O 4.917009 3.479631 6.226725 5.006848 2.707357 16 S 5.455667 2.392012 6.227850 4.427369 1.780310 17 O 6.284235 3.297357 6.950822 5.053225 2.573456 18 H 4.104244 4.458420 5.859217 5.390813 3.843712 19 H 4.710772 1.763121 4.729471 2.585258 1.127834 11 12 13 14 15 11 C 0.000000 12 H 2.631840 0.000000 13 H 4.618830 2.476895 0.000000 14 H 1.109574 2.701846 4.853360 0.000000 15 O 1.420534 4.042844 5.866035 2.008435 0.000000 16 S 2.786285 5.176439 6.512157 3.419220 1.640112 17 O 3.670863 6.021561 7.328335 3.934022 2.543433 18 H 1.109853 2.683022 4.835212 1.815329 1.980884 19 H 3.863581 5.334948 5.770475 4.382340 3.478400 16 17 18 19 16 S 0.000000 17 O 1.452304 0.000000 18 H 3.428432 4.488207 0.000000 19 H 2.412429 2.570967 4.759872 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 -3.002589 -0.987815 0.061285 2 6 0 -1.707950 -1.499951 -0.066565 3 6 0 -0.594669 -0.632805 -0.102032 4 6 0 -0.789643 0.747045 -0.005841 5 6 0 -2.098894 1.256135 0.125338 6 6 0 -3.199861 0.396006 0.157888 7 1 0 0.727697 -1.955418 -1.112944 8 1 0 -3.854931 -1.663187 0.089296 9 1 0 -1.564574 -2.577661 -0.134128 10 6 0 0.747178 -1.278860 -0.221160 11 6 0 0.301058 1.772626 -0.029923 12 1 0 -2.260089 2.331993 0.202922 13 1 0 -4.204666 0.798890 0.259693 14 1 0 0.346242 2.353033 0.914663 15 8 0 1.622646 1.283006 -0.207677 16 16 0 2.197601 -0.249925 -0.305234 17 8 0 2.965414 -0.582166 0.881891 18 1 0 0.186575 2.464433 -0.890196 19 1 0 0.829882 -1.994292 0.646785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3168023 0.6850711 0.5528389 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 339.8020151035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001550 -0.000285 0.000575 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.677376045590E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005516082 0.001170284 0.000081904 2 6 -0.007721248 0.001109975 -0.000403333 3 6 0.005372159 -0.000874085 0.000257111 4 6 -0.007309935 0.001880189 0.000153061 5 6 -0.001803511 -0.005703347 -0.000364400 6 6 0.003614821 0.003642147 0.000034890 7 1 0.001740303 0.003999424 0.001918939 8 1 -0.000138366 -0.000328786 -0.000037343 9 1 0.000007992 0.000789886 -0.000056068 10 6 -0.015271286 -0.023594877 0.000021328 11 6 0.006179818 -0.003118015 0.003312714 12 1 0.000701560 -0.000388017 0.000067916 13 1 -0.000295674 0.000020889 0.000023314 14 1 -0.001477956 -0.000331040 0.001184195 15 8 -0.003291309 0.010740726 -0.006578860 16 16 0.009216435 0.005752802 -0.005655972 17 8 0.004174397 -0.000227641 0.009493881 18 1 -0.002041184 0.001115529 -0.000949539 19 1 0.002826904 0.004343959 -0.002503737 ------------------------------------------------------------------- Cartesian Forces: Max 0.023594877 RMS 0.005273263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015569152 RMS 0.002606428 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 3 4 5 DE= -8.86D-03 DEPred=-7.71D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.4270D+00 7.5502D-01 Trust test= 1.15D+00 RLast= 2.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01816 0.01826 0.02009 0.02018 Eigenvalues --- 0.02120 0.02152 0.02197 0.02279 0.02331 Eigenvalues --- 0.04529 0.05420 0.06481 0.07863 0.08420 Eigenvalues --- 0.09594 0.11341 0.12677 0.12969 0.13208 Eigenvalues --- 0.15986 0.16000 0.16000 0.16046 0.17815 Eigenvalues --- 0.22000 0.22572 0.23201 0.23673 0.24519 Eigenvalues --- 0.24954 0.28810 0.33652 0.33683 0.33687 Eigenvalues --- 0.33744 0.37230 0.37230 0.37671 0.39185 Eigenvalues --- 0.39246 0.39910 0.40459 0.41087 0.42462 Eigenvalues --- 0.44712 0.48009 0.48469 0.52207 0.62701 Eigenvalues --- 1.15491 RFO step: Lambda=-2.19238353D-03 EMin= 1.80362428D-02 Quartic linear search produced a step of 0.27641. Iteration 1 RMS(Cart)= 0.01699682 RMS(Int)= 0.00052264 Iteration 2 RMS(Cart)= 0.00041613 RMS(Int)= 0.00028097 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64205 -0.00606 0.00304 -0.01477 -0.01171 2.63034 R2 2.64778 -0.00140 0.00082 -0.00594 -0.00509 2.64269 R3 2.05572 0.00035 -0.00056 0.00069 0.00013 2.05586 R4 2.66752 -0.00047 0.00825 -0.00993 -0.00170 2.66583 R5 2.05848 -0.00068 0.00029 -0.00352 -0.00324 2.05525 R6 2.63971 0.00260 0.00244 -0.00328 -0.00081 2.63890 R7 2.82331 -0.00157 -0.02207 0.00086 -0.02116 2.80215 R8 2.66613 -0.00153 0.00700 -0.01167 -0.00469 2.66144 R9 2.82956 0.00268 -0.01389 0.00843 -0.00544 2.82412 R10 2.64090 -0.00555 0.00276 -0.01373 -0.01096 2.62993 R11 2.06099 -0.00069 0.00039 -0.00339 -0.00300 2.05799 R12 2.05478 0.00030 -0.00071 0.00054 -0.00017 2.05461 R13 2.11564 -0.00329 -0.01422 -0.00617 -0.02039 2.09525 R14 3.36430 0.01557 0.02926 0.02786 0.05710 3.42140 R15 2.13130 -0.00376 -0.01663 -0.00662 -0.02325 2.10805 R16 2.09679 0.00116 -0.00440 0.00542 0.00102 2.09781 R17 2.68442 0.00132 -0.01453 0.00606 -0.00849 2.67593 R18 2.09732 0.00187 -0.00332 0.00732 0.00400 2.10132 R19 3.09936 0.00838 0.01944 0.01616 0.03554 3.13490 R20 2.74446 0.01032 -0.00322 0.01254 0.00933 2.75378 A1 2.09261 0.00039 0.00152 -0.00151 0.00002 2.09263 A2 2.09494 -0.00024 -0.00264 0.00041 -0.00224 2.09270 A3 2.09563 -0.00015 0.00112 0.00110 0.00221 2.09784 A4 2.10317 0.00140 -0.00067 0.00648 0.00578 2.10895 A5 2.08284 -0.00029 -0.00433 0.00149 -0.00282 2.08002 A6 2.09717 -0.00111 0.00499 -0.00797 -0.00296 2.09420 A7 2.08864 -0.00220 -0.00159 -0.00667 -0.00823 2.08041 A8 2.03163 0.00115 -0.00264 0.00238 -0.00013 2.03150 A9 2.16278 0.00105 0.00420 0.00423 0.00826 2.17104 A10 2.08561 -0.00087 0.00111 0.00033 0.00146 2.08706 A11 2.18194 0.00035 0.00193 -0.00289 -0.00113 2.18081 A12 2.01563 0.00052 -0.00304 0.00256 -0.00033 2.01530 A13 2.10732 0.00095 -0.00112 0.00358 0.00241 2.10974 A14 2.09407 -0.00090 0.00478 -0.00619 -0.00139 2.09268 A15 2.08179 -0.00006 -0.00365 0.00261 -0.00102 2.08077 A16 2.08903 0.00033 0.00075 -0.00221 -0.00146 2.08756 A17 2.09729 -0.00014 0.00147 0.00127 0.00273 2.10002 A18 2.09687 -0.00019 -0.00222 0.00095 -0.00127 2.09560 A19 1.88515 0.00337 0.00880 0.02449 0.03319 1.91834 A20 2.07780 -0.00165 -0.00143 -0.00528 -0.00677 2.07103 A21 1.85334 0.00350 0.00929 0.02548 0.03428 1.88762 A22 1.90268 -0.00232 -0.00460 -0.02516 -0.02969 1.87299 A23 1.80384 0.00054 0.00070 0.01121 0.01016 1.81400 A24 1.92114 -0.00297 -0.01160 -0.02674 -0.03841 1.88273 A25 1.95439 -0.00196 0.00158 -0.01262 -0.01108 1.94331 A26 2.03043 0.00440 0.00468 0.01531 0.01967 2.05010 A27 1.94365 -0.00208 -0.00071 -0.01180 -0.01249 1.93115 A28 1.82238 -0.00013 -0.00592 0.01037 0.00485 1.82723 A29 1.91560 0.00034 0.00719 -0.00689 0.00009 1.91569 A30 1.78628 -0.00037 -0.00722 0.00764 0.00032 1.78660 A31 2.28595 -0.00505 -0.00042 -0.02066 -0.02149 2.26445 A32 1.82531 0.00082 -0.00935 0.00681 -0.00305 1.82226 A33 1.83372 -0.00045 0.00375 -0.00618 -0.00255 1.83117 A34 1.92894 -0.00004 0.00292 -0.00134 0.00192 1.93085 D1 -0.00225 -0.00002 -0.00006 -0.00053 -0.00060 -0.00286 D2 3.13436 -0.00008 -0.00076 -0.00149 -0.00234 3.13202 D3 -3.13999 0.00002 0.00021 0.00026 0.00050 -3.13949 D4 -0.00338 -0.00004 -0.00049 -0.00070 -0.00123 -0.00461 D5 0.00029 0.00007 0.00033 0.00266 0.00305 0.00334 D6 -3.13920 0.00004 0.00001 0.00192 0.00195 -3.13725 D7 3.13803 0.00004 0.00005 0.00187 0.00193 3.13996 D8 -0.00146 0.00000 -0.00027 0.00113 0.00083 -0.00063 D9 0.00225 -0.00011 -0.00052 -0.00394 -0.00454 -0.00229 D10 3.12675 -0.00024 -0.00202 -0.00767 -0.00991 3.11684 D11 -3.13433 -0.00005 0.00020 -0.00300 -0.00279 -3.13712 D12 -0.00982 -0.00018 -0.00130 -0.00673 -0.00816 -0.01798 D13 -0.00028 0.00017 0.00081 0.00619 0.00714 0.00686 D14 3.14133 0.00029 0.00212 0.00845 0.01074 -3.13111 D15 -3.12343 0.00031 0.00248 0.01025 0.01307 -3.11036 D16 0.01818 0.00044 0.00379 0.01250 0.01668 0.03485 D17 0.93990 0.00160 -0.00034 0.00684 0.00714 0.94704 D18 3.12026 0.00013 0.00010 -0.01004 -0.00954 3.11071 D19 -0.98554 -0.00206 -0.00855 -0.02800 -0.03701 -1.02256 D20 -2.21958 0.00143 -0.00196 0.00282 0.00128 -2.21831 D21 -0.03923 -0.00004 -0.00152 -0.01406 -0.01541 -0.05464 D22 2.13816 -0.00223 -0.01016 -0.03202 -0.04288 2.09528 D23 -0.00168 -0.00011 -0.00055 -0.00410 -0.00477 -0.00646 D24 3.13962 -0.00005 -0.00008 -0.00347 -0.00359 3.13603 D25 3.13989 -0.00022 -0.00174 -0.00615 -0.00804 3.13185 D26 -0.00199 -0.00017 -0.00127 -0.00552 -0.00686 -0.00885 D27 -2.05704 -0.00107 0.00632 0.00110 0.00769 -2.04935 D28 0.03656 0.00049 0.00314 0.01640 0.02006 0.05661 D29 2.07389 0.00147 -0.00360 0.02807 0.02447 2.09836 D30 1.08457 -0.00094 0.00759 0.00327 0.01116 1.09573 D31 -3.10502 0.00061 0.00441 0.01857 0.02353 -3.08149 D32 -1.06769 0.00159 -0.00234 0.03024 0.02794 -1.03975 D33 0.00169 -0.00001 -0.00002 -0.00036 -0.00038 0.00131 D34 3.14118 0.00002 0.00030 0.00038 0.00072 -3.14129 D35 -3.13962 -0.00007 -0.00050 -0.00098 -0.00155 -3.14117 D36 -0.00013 -0.00003 -0.00017 -0.00024 -0.00045 -0.00058 D37 0.00880 -0.00077 -0.00572 -0.00826 -0.01429 -0.00549 D38 2.04089 -0.00065 -0.00482 -0.00945 -0.01453 2.02636 D39 2.18068 0.00050 0.00124 -0.00119 -0.00036 2.18032 D40 -2.07042 0.00062 0.00214 -0.00238 -0.00059 -2.07101 D41 -2.13542 -0.00167 -0.00704 -0.01555 -0.02241 -2.15784 D42 -0.10333 -0.00155 -0.00613 -0.01674 -0.02265 -0.12598 D43 -0.07449 -0.00138 -0.01330 -0.04565 -0.05897 -0.13347 D44 2.08875 -0.00117 -0.01276 -0.04408 -0.05664 2.03211 D45 -2.19733 -0.00099 -0.00994 -0.04498 -0.05468 -2.25200 D46 0.05010 0.00140 0.01387 0.03942 0.05274 0.10284 D47 -1.91495 0.00151 0.01302 0.04363 0.05641 -1.85854 Item Value Threshold Converged? Maximum Force 0.015569 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.075114 0.001800 NO RMS Displacement 0.017058 0.001200 NO Predicted change in Energy=-1.573425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.629100 0.857307 -0.001818 2 6 0 -5.237190 0.855984 0.001158 3 6 0 -4.513033 2.066451 0.021841 4 6 0 -5.209454 3.276755 0.036669 5 6 0 -6.617803 3.268497 0.039149 6 6 0 -7.325081 2.070084 0.019307 7 1 0 -2.686767 1.315984 -0.784150 8 1 0 -7.172325 -0.085169 -0.015896 9 1 0 -4.707879 -0.094082 -0.006338 10 6 0 -3.035173 1.950031 0.056056 11 6 0 -4.574720 4.629690 0.046230 12 1 0 -7.166202 4.209233 0.055943 13 1 0 -8.412294 2.079079 0.021208 14 1 0 -4.829614 5.189042 0.970627 15 8 0 -3.162043 4.688815 -0.031325 16 16 0 -2.044030 3.465020 0.034861 17 8 0 -1.346865 3.475156 1.314472 18 1 0 -4.886893 5.215557 -0.845839 19 1 0 -2.753276 1.369198 0.965767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391914 0.000000 3 C 2.437279 1.410695 0.000000 4 C 2.805459 2.421190 1.396445 0.000000 5 C 2.411564 2.779884 2.423896 1.408375 0.000000 6 C 1.398450 2.415297 2.812052 2.435618 1.391701 7 H 4.045295 2.707944 2.132620 3.298835 4.465778 8 H 1.087912 2.151932 3.420925 3.893348 3.399647 9 H 2.143887 1.087590 2.169485 3.408221 3.867405 10 C 3.756821 2.459437 1.482833 2.547169 3.817575 11 C 4.295772 3.831678 2.564097 1.494461 2.455013 12 H 3.395176 3.868898 3.410570 2.167660 1.089040 13 H 2.161721 3.402595 3.899282 3.419481 2.152960 14 H 4.790378 4.458853 3.278870 2.161804 2.784558 15 O 5.167379 4.358655 2.950388 2.488057 3.736917 16 S 5.274881 4.123647 2.837629 3.171018 4.577995 17 O 6.040509 4.870264 3.698643 4.073296 5.426964 18 H 4.768857 4.454883 3.287781 2.154488 2.751418 19 H 4.027439 2.713611 2.115161 3.245737 4.404604 6 7 8 9 10 6 C 0.000000 7 H 4.767407 0.000000 8 H 2.160946 4.761688 0.000000 9 H 3.396177 2.584216 2.464481 0.000000 10 C 4.291745 1.108760 4.611209 2.642014 0.000000 11 C 3.757233 3.903145 5.383429 4.725942 3.090449 12 H 2.145354 5.398331 4.295007 4.956385 4.708439 13 H 1.087252 5.832030 2.494568 4.294890 5.378782 14 H 4.106126 4.761471 5.854812 5.374075 3.814138 15 O 4.918455 3.488355 6.234864 5.026563 2.743113 16 S 5.462196 2.387937 6.237453 4.445784 1.810526 17 O 6.276204 3.295690 6.955701 5.077441 2.600000 18 H 4.072744 4.477837 5.831784 5.378576 3.860821 19 H 4.721063 1.751989 4.754666 2.628051 1.115530 11 12 13 14 15 11 C 0.000000 12 H 2.625388 0.000000 13 H 4.607952 2.468098 0.000000 14 H 1.110115 2.693755 4.838271 0.000000 15 O 1.416039 4.033721 5.863328 2.008713 0.000000 16 S 2.785853 5.175997 6.517346 3.406961 1.658917 17 O 3.655192 5.998954 7.317229 3.896816 2.564957 18 H 1.111971 2.649746 4.797679 1.817562 1.978888 19 H 3.846299 5.326115 5.781056 4.347691 3.490149 16 17 18 19 16 S 0.000000 17 O 1.457239 0.000000 18 H 3.452807 4.497525 0.000000 19 H 2.400434 2.556295 4.756965 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 -3.006268 -0.976255 0.055038 2 6 0 -1.720389 -1.492727 -0.076095 3 6 0 -0.597698 -0.639010 -0.104294 4 6 0 -0.788171 0.740559 -0.001490 5 6 0 -2.092363 1.253944 0.136490 6 6 0 -3.194888 0.405117 0.164109 7 1 0 0.742789 -1.969054 -1.095326 8 1 0 -3.861192 -1.648695 0.077024 9 1 0 -1.586576 -2.569451 -0.150998 10 6 0 0.727225 -1.295670 -0.214610 11 6 0 0.304153 1.760092 -0.029675 12 1 0 -2.246526 2.328594 0.222323 13 1 0 -4.195959 0.815695 0.270879 14 1 0 0.354093 2.325213 0.924526 15 8 0 1.625106 1.296189 -0.241905 16 16 0 2.206812 -0.256118 -0.304927 17 8 0 2.960898 -0.571201 0.901565 18 1 0 0.160421 2.465392 -0.877243 19 1 0 0.846325 -1.986014 0.653519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3111449 0.6835907 0.5525398 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 339.7231676167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000927 0.000021 0.000819 Ang= 0.14 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) = -0.697487460698E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001480462 -0.002220302 0.000027861 2 6 -0.003010668 -0.001164916 -0.000281361 3 6 0.000977068 -0.000801155 0.000403877 4 6 -0.003081458 0.000439847 -0.000119393 5 6 -0.002041732 -0.001232223 -0.000452030 6 6 -0.001069755 0.002138578 0.000003835 7 1 0.000796376 0.000463159 -0.001599307 8 1 -0.000670454 -0.000491639 -0.000062447 9 1 0.000989149 -0.000395417 -0.000082698 10 6 -0.001175213 -0.006609780 0.000136372 11 6 0.002983270 0.000204245 0.003350846 12 1 0.000114367 0.000816565 0.000080194 13 1 -0.000738177 -0.000315676 0.000043121 14 1 -0.001127922 0.000366490 0.001290365 15 8 0.003915723 0.003292930 -0.006549427 16 16 0.001069648 0.004131264 -0.001164462 17 8 0.000588910 -0.000300456 0.003918719 18 1 -0.001293874 0.001582085 -0.000470996 19 1 0.001294280 0.000096401 0.001526933 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609780 RMS 0.002001964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005735747 RMS 0.001393603 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 4 5 6 DE= -2.01D-03 DEPred=-1.57D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7549D-01 Trust test= 1.28D+00 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01659 0.01815 0.01820 0.01926 0.02017 Eigenvalues --- 0.02029 0.02120 0.02152 0.02204 0.02289 Eigenvalues --- 0.04163 0.05252 0.06451 0.07908 0.08037 Eigenvalues --- 0.09623 0.11551 0.12710 0.13030 0.13267 Eigenvalues --- 0.16000 0.16000 0.16009 0.16110 0.17740 Eigenvalues --- 0.21997 0.22230 0.22590 0.23437 0.24568 Eigenvalues --- 0.24928 0.31373 0.33652 0.33684 0.33686 Eigenvalues --- 0.33768 0.37230 0.37231 0.37767 0.39210 Eigenvalues --- 0.39370 0.39886 0.40595 0.42427 0.44475 Eigenvalues --- 0.45241 0.48065 0.48455 0.53314 0.60165 Eigenvalues --- 1.15634 RFO step: Lambda=-9.80703913D-04 EMin= 1.65892542D-02 Quartic linear search produced a step of 0.48420. Iteration 1 RMS(Cart)= 0.02086892 RMS(Int)= 0.00075058 Iteration 2 RMS(Cart)= 0.00064028 RMS(Int)= 0.00036969 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00036969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63034 0.00047 -0.00567 0.00507 -0.00056 2.62977 R2 2.64269 0.00278 -0.00247 0.00975 0.00735 2.65004 R3 2.05586 0.00076 0.00006 0.00267 0.00274 2.05859 R4 2.66583 0.00282 -0.00082 0.00866 0.00781 2.67364 R5 2.05525 0.00083 -0.00157 0.00384 0.00228 2.05752 R6 2.63890 0.00375 -0.00039 0.00771 0.00737 2.64627 R7 2.80215 0.00330 -0.01025 0.00466 -0.00541 2.79674 R8 2.66144 0.00246 -0.00227 0.00838 0.00607 2.66751 R9 2.82412 0.00519 -0.00263 0.00974 0.00708 2.83120 R10 2.62993 0.00083 -0.00531 0.00571 0.00043 2.63036 R11 2.05799 0.00065 -0.00145 0.00319 0.00173 2.05972 R12 2.05461 0.00074 -0.00008 0.00259 0.00251 2.05712 R13 2.09525 0.00120 -0.00987 0.00225 -0.00762 2.08763 R14 3.42140 0.00574 0.02765 0.01246 0.04016 3.46156 R15 2.10805 0.00152 -0.01126 0.00319 -0.00806 2.09998 R16 2.09781 0.00152 0.00049 0.00298 0.00348 2.10129 R17 2.67593 0.00351 -0.00411 0.00370 -0.00056 2.67537 R18 2.10132 0.00157 0.00194 0.00289 0.00483 2.10615 R19 3.13490 0.00076 0.01721 0.00476 0.02180 3.15670 R20 2.75378 0.00372 0.00452 0.00022 0.00474 2.75852 A1 2.09263 -0.00007 0.00001 -0.00121 -0.00117 2.09146 A2 2.09270 0.00038 -0.00108 0.00300 0.00191 2.09461 A3 2.09784 -0.00031 0.00107 -0.00180 -0.00074 2.09711 A4 2.10895 0.00058 0.00280 0.00158 0.00431 2.11325 A5 2.08002 0.00040 -0.00137 0.00382 0.00249 2.08250 A6 2.09420 -0.00098 -0.00144 -0.00540 -0.00680 2.08741 A7 2.08041 -0.00054 -0.00398 -0.00036 -0.00434 2.07607 A8 2.03150 0.00115 -0.00006 0.00197 0.00214 2.03365 A9 2.17104 -0.00061 0.00400 -0.00168 0.00204 2.17308 A10 2.08706 -0.00063 0.00071 -0.00134 -0.00056 2.08651 A11 2.18081 -0.00027 -0.00055 -0.00104 -0.00202 2.17880 A12 2.01530 0.00090 -0.00016 0.00237 0.00256 2.01787 A13 2.10974 0.00050 0.00117 0.00138 0.00245 2.11218 A14 2.09268 -0.00078 -0.00067 -0.00374 -0.00436 2.08832 A15 2.08077 0.00027 -0.00050 0.00236 0.00191 2.08268 A16 2.08756 0.00016 -0.00071 -0.00008 -0.00077 2.08679 A17 2.10002 -0.00041 0.00132 -0.00221 -0.00089 2.09913 A18 2.09560 0.00025 -0.00062 0.00229 0.00166 2.09726 A19 1.91834 0.00112 0.01607 0.00482 0.02094 1.93928 A20 2.07103 -0.00102 -0.00328 -0.00468 -0.00812 2.06291 A21 1.88762 0.00087 0.01660 0.00424 0.02020 1.90782 A22 1.87299 -0.00070 -0.01437 -0.00734 -0.02155 1.85144 A23 1.81400 0.00043 0.00492 0.00854 0.01217 1.82617 A24 1.88273 -0.00055 -0.01860 -0.00388 -0.02244 1.86028 A25 1.94331 -0.00079 -0.00536 -0.00279 -0.00823 1.93508 A26 2.05010 0.00194 0.00953 0.00766 0.01625 2.06635 A27 1.93115 -0.00075 -0.00605 -0.00260 -0.00839 1.92277 A28 1.82723 0.00028 0.00235 0.00596 0.00909 1.83632 A29 1.91569 -0.00031 0.00004 -0.00529 -0.00545 1.91023 A30 1.78660 -0.00037 0.00016 -0.00329 -0.00327 1.78333 A31 2.26445 -0.00301 -0.01041 -0.01590 -0.02719 2.23727 A32 1.82226 0.00282 -0.00148 0.00984 0.00743 1.82968 A33 1.83117 -0.00129 -0.00123 -0.00652 -0.00789 1.82328 A34 1.93085 -0.00059 0.00093 -0.00273 -0.00119 1.92967 D1 -0.00286 -0.00001 -0.00029 -0.00047 -0.00081 -0.00367 D2 3.13202 -0.00004 -0.00113 -0.00034 -0.00166 3.13036 D3 -3.13949 0.00001 0.00024 -0.00052 -0.00023 -3.13972 D4 -0.00461 -0.00003 -0.00060 -0.00039 -0.00107 -0.00569 D5 0.00334 0.00006 0.00148 0.00260 0.00418 0.00751 D6 -3.13725 0.00004 0.00095 0.00235 0.00335 -3.13389 D7 3.13996 0.00005 0.00094 0.00266 0.00360 -3.13963 D8 -0.00063 0.00003 0.00040 0.00241 0.00278 0.00215 D9 -0.00229 -0.00009 -0.00220 -0.00346 -0.00575 -0.00805 D10 3.11684 -0.00018 -0.00480 -0.00673 -0.01197 3.10487 D11 -3.13712 -0.00006 -0.00135 -0.00362 -0.00494 3.14113 D12 -0.01798 -0.00015 -0.00395 -0.00690 -0.01116 -0.02914 D13 0.00686 0.00012 0.00346 0.00519 0.00886 0.01572 D14 -3.13111 0.00022 0.00520 0.00578 0.01118 -3.11993 D15 -3.11036 0.00020 0.00633 0.00870 0.01562 -3.09474 D16 0.03485 0.00030 0.00807 0.00929 0.01794 0.05280 D17 0.94704 0.00068 0.00346 -0.00370 0.00035 0.94739 D18 3.11071 -0.00009 -0.00462 -0.01335 -0.01747 3.09324 D19 -1.02256 -0.00085 -0.01792 -0.01847 -0.03674 -1.05930 D20 -2.21831 0.00059 0.00062 -0.00714 -0.00635 -2.22466 D21 -0.05464 -0.00019 -0.00746 -0.01679 -0.02416 -0.07880 D22 2.09528 -0.00095 -0.02076 -0.02191 -0.04344 2.05184 D23 -0.00646 -0.00007 -0.00231 -0.00313 -0.00565 -0.01211 D24 3.13603 -0.00005 -0.00174 -0.00370 -0.00552 3.13050 D25 3.13185 -0.00017 -0.00389 -0.00367 -0.00778 3.12407 D26 -0.00885 -0.00014 -0.00332 -0.00424 -0.00764 -0.01650 D27 -2.04935 -0.00056 0.00372 0.01677 0.02104 -2.02830 D28 0.05661 0.00064 0.00971 0.02839 0.03902 0.09564 D29 2.09836 0.00091 0.01185 0.02730 0.03928 2.13764 D30 1.09573 -0.00046 0.00540 0.01735 0.02329 1.11902 D31 -3.08149 0.00074 0.01139 0.02896 0.04127 -3.04022 D32 -1.03975 0.00101 0.01353 0.02787 0.04153 -0.99822 D33 0.00131 -0.00002 -0.00018 -0.00081 -0.00096 0.00034 D34 -3.14129 0.00000 0.00035 -0.00057 -0.00014 -3.14143 D35 -3.14117 -0.00005 -0.00075 -0.00025 -0.00110 3.14092 D36 -0.00058 -0.00002 -0.00022 0.00000 -0.00028 -0.00086 D37 -0.00549 -0.00058 -0.00692 -0.00758 -0.01525 -0.02074 D38 2.02636 -0.00058 -0.00704 -0.00919 -0.01677 2.00960 D39 2.18032 -0.00043 -0.00017 -0.01107 -0.01169 2.16863 D40 -2.07101 -0.00043 -0.00029 -0.01268 -0.01321 -2.08421 D41 -2.15784 -0.00052 -0.01085 -0.00650 -0.01748 -2.17531 D42 -0.12598 -0.00052 -0.01097 -0.00811 -0.01899 -0.14497 D43 -0.13347 -0.00143 -0.02855 -0.05964 -0.08796 -0.22143 D44 2.03211 -0.00094 -0.02743 -0.05338 -0.08023 1.95188 D45 -2.25200 -0.00132 -0.02647 -0.05830 -0.08422 -2.33622 D46 0.10284 0.00130 0.02554 0.04700 0.07178 0.17462 D47 -1.85854 0.00160 0.02731 0.05066 0.07760 -1.78094 Item Value Threshold Converged? Maximum Force 0.005736 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.112253 0.001800 NO RMS Displacement 0.021085 0.001200 NO Predicted change in Energy=-7.067344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.637088 0.853884 -0.011276 2 6 0 -5.245483 0.848751 -0.010093 3 6 0 -4.510652 2.057425 0.019451 4 6 0 -5.205683 3.272973 0.037955 5 6 0 -6.617235 3.267704 0.046125 6 6 0 -7.330227 2.072503 0.021628 7 1 0 -2.663462 1.304813 -0.761602 8 1 0 -7.185427 -0.087170 -0.032489 9 1 0 -4.715829 -0.102414 -0.025123 10 6 0 -3.036617 1.933633 0.066508 11 6 0 -4.562975 4.626311 0.042988 12 1 0 -7.159864 4.212658 0.071027 13 1 0 -8.418718 2.084678 0.028166 14 1 0 -4.797310 5.172682 0.982674 15 8 0 -3.155691 4.703762 -0.090726 16 16 0 -2.037506 3.468465 0.028090 17 8 0 -1.371705 3.502763 1.326703 18 1 0 -4.915271 5.222227 -0.830475 19 1 0 -2.743004 1.386982 0.988392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391616 0.000000 3 C 2.443601 1.414830 0.000000 4 C 2.811287 2.425025 1.400345 0.000000 5 C 2.414584 2.781402 2.429646 1.411586 0.000000 6 C 1.402339 2.417588 2.819616 2.440303 1.391928 7 H 4.068910 2.727561 2.142096 3.312979 4.487503 8 H 1.089361 2.154027 3.428762 3.900629 3.403558 9 H 2.146144 1.088794 2.170021 3.411330 3.870157 10 C 3.759695 2.462098 1.479972 2.549410 3.821124 11 C 4.305357 3.839088 2.569527 1.498207 2.462886 12 H 3.400210 3.871344 3.415554 2.168623 1.089956 13 H 2.165782 3.405643 3.908171 3.425746 2.155276 14 H 4.798410 4.459017 3.273347 2.160592 2.796103 15 O 5.191147 4.385755 2.975090 2.503235 3.750104 16 S 5.290911 4.141916 2.847377 3.174217 4.584162 17 O 6.044089 4.882311 3.694712 4.051304 5.404694 18 H 4.766358 4.461991 3.301827 2.153625 2.735922 19 H 4.055542 2.747556 2.124363 3.244238 4.408474 6 7 8 9 10 6 C 0.000000 7 H 4.793901 0.000000 8 H 2.165198 4.787211 0.000000 9 H 3.401106 2.595168 2.469656 0.000000 10 C 4.296090 1.104728 4.615850 2.640765 0.000000 11 C 3.765644 3.909969 5.394429 4.731685 3.095293 12 H 2.147493 5.419082 4.301150 4.960080 4.711172 13 H 1.088579 5.861304 2.498322 4.300883 5.384357 14 H 4.117085 4.749338 5.865126 5.371120 3.798794 15 O 4.935879 3.499317 6.260607 5.053481 2.777142 16 S 5.473723 2.386802 6.256780 4.464014 1.831776 17 O 6.265209 3.295548 6.966662 5.099794 2.611932 18 H 4.059415 4.519017 5.829244 5.388893 3.892142 19 H 4.737846 1.753727 4.790662 2.671620 1.111263 11 12 13 14 15 11 C 0.000000 12 H 2.629777 0.000000 13 H 4.618103 2.472822 0.000000 14 H 1.111955 2.708211 4.854014 0.000000 15 O 1.415742 4.037418 5.879897 2.016677 0.000000 16 S 2.778277 5.176312 6.529527 3.381139 1.670453 17 O 3.618631 5.965187 7.304625 3.826454 2.575677 18 H 1.114524 2.621094 4.780755 1.817658 1.977917 19 H 3.833971 5.323030 5.798495 4.307172 3.512241 16 17 18 19 16 S 0.000000 17 O 1.459747 0.000000 18 H 3.477692 4.490750 0.000000 19 H 2.398432 2.543903 4.768241 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 -3.020291 -0.962830 0.044827 2 6 0 -1.738713 -1.488811 -0.087446 3 6 0 -0.601798 -0.646858 -0.104311 4 6 0 -0.781886 0.737551 0.004989 5 6 0 -2.085032 1.260862 0.148275 6 6 0 -3.196303 0.422926 0.168338 7 1 0 0.753914 -1.992592 -1.073653 8 1 0 -3.883390 -1.627367 0.057460 9 1 0 -1.610942 -2.566758 -0.172160 10 6 0 0.714680 -1.316048 -0.201200 11 6 0 0.322751 1.749246 -0.024552 12 1 0 -2.226315 2.337381 0.243932 13 1 0 -4.195043 0.841485 0.279392 14 1 0 0.389446 2.291388 0.943992 15 8 0 1.639046 1.301205 -0.290927 16 16 0 2.213079 -0.267461 -0.304509 17 8 0 2.945549 -0.556019 0.924753 18 1 0 0.152128 2.480497 -0.848156 19 1 0 0.853734 -1.982367 0.677201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2966600 0.6809918 0.5512986 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 339.2662297429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001609 0.000272 0.002004 Ang= 0.30 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) = -0.707243164823E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.000841444 0.000375388 0.000059549 2 6 -0.001242169 0.000884868 -0.000169991 3 6 -0.004131980 -0.000246083 0.000624213 4 6 -0.000660467 -0.002238475 -0.000525189 5 6 0.000270279 -0.001458314 -0.000558118 6 6 0.000987120 0.000585003 -0.000014037 7 1 -0.000277715 -0.001154290 -0.002326157 8 1 -0.000168400 0.000381210 -0.000032051 9 1 0.000453399 0.000057841 -0.000053395 10 6 0.004173000 0.003134324 -0.000333120 11 6 -0.000836153 0.000759265 0.003678287 12 1 0.000233685 0.000203018 0.000018855 13 1 0.000203379 -0.000304080 0.000036376 14 1 -0.000359413 -0.000085823 0.000706139 15 8 0.005022986 -0.003043394 -0.006417673 16 16 -0.003340269 0.002618260 0.001245277 17 8 -0.000616560 -0.000198428 0.001374830 18 1 -0.000550836 0.001189244 0.000281693 19 1 -0.000001332 -0.001459534 0.002404512 ------------------------------------------------------------------- Cartesian Forces: Max 0.006417673 RMS 0.001815000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640111 RMS 0.000863643 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -9.76D-04 DEPred=-7.07D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4270D+00 6.9094D-01 Trust test= 1.38D+00 RLast= 2.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.01814 0.01820 0.01884 0.02016 Eigenvalues --- 0.02022 0.02121 0.02152 0.02204 0.02289 Eigenvalues --- 0.04000 0.05177 0.06435 0.07910 0.08195 Eigenvalues --- 0.09727 0.12714 0.12923 0.13228 0.13760 Eigenvalues --- 0.16000 0.16000 0.16026 0.16048 0.17749 Eigenvalues --- 0.21998 0.22545 0.23248 0.23511 0.24559 Eigenvalues --- 0.24878 0.33649 0.33670 0.33685 0.33756 Eigenvalues --- 0.35710 0.37231 0.37233 0.37926 0.39213 Eigenvalues --- 0.39500 0.39979 0.40729 0.42735 0.44600 Eigenvalues --- 0.45680 0.48450 0.51070 0.52434 0.62518 Eigenvalues --- 1.15598 RFO step: Lambda=-8.25200857D-04 EMin= 8.00310819D-03 Quartic linear search produced a step of 0.64694. Iteration 1 RMS(Cart)= 0.03067360 RMS(Int)= 0.00149167 Iteration 2 RMS(Cart)= 0.00141449 RMS(Int)= 0.00065182 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00065181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62977 -0.00124 -0.00037 -0.00626 -0.00652 2.62326 R2 2.65004 -0.00093 0.00475 -0.00535 -0.00042 2.64962 R3 2.05859 -0.00024 0.00177 -0.00142 0.00035 2.05894 R4 2.67364 -0.00104 0.00505 -0.00416 0.00084 2.67448 R5 2.05752 0.00017 0.00147 -0.00022 0.00125 2.05878 R6 2.64627 -0.00131 0.00477 -0.00492 -0.00002 2.64625 R7 2.79674 0.00257 -0.00350 0.00124 -0.00169 2.79505 R8 2.66751 -0.00113 0.00392 -0.00518 -0.00137 2.66614 R9 2.83120 0.00169 0.00458 0.00067 0.00505 2.83625 R10 2.63036 -0.00121 0.00028 -0.00626 -0.00593 2.62443 R11 2.05972 0.00006 0.00112 -0.00057 0.00055 2.06027 R12 2.05712 -0.00021 0.00162 -0.00131 0.00031 2.05743 R13 2.08763 0.00231 -0.00493 0.00266 -0.00227 2.08536 R14 3.46156 -0.00099 0.02598 0.00656 0.03279 3.49434 R15 2.09998 0.00271 -0.00522 0.00320 -0.00202 2.09796 R16 2.10129 0.00063 0.00225 0.00103 0.00328 2.10457 R17 2.67537 0.00270 -0.00036 0.00287 0.00202 2.67738 R18 2.10615 0.00059 0.00312 0.00154 0.00466 2.11080 R19 3.15670 -0.00364 0.01410 0.00042 0.01409 3.17079 R20 2.75852 0.00094 0.00307 0.00680 0.00987 2.76839 A1 2.09146 -0.00014 -0.00076 -0.00038 -0.00105 2.09041 A2 2.09461 0.00042 0.00123 0.00241 0.00360 2.09821 A3 2.09711 -0.00028 -0.00048 -0.00204 -0.00256 2.09455 A4 2.11325 -0.00009 0.00279 0.00021 0.00284 2.11610 A5 2.08250 0.00048 0.00161 0.00270 0.00438 2.08689 A6 2.08741 -0.00039 -0.00440 -0.00291 -0.00723 2.08017 A7 2.07607 0.00029 -0.00281 -0.00010 -0.00296 2.07311 A8 2.03365 0.00029 0.00139 0.00074 0.00265 2.03630 A9 2.17308 -0.00057 0.00132 -0.00075 0.00004 2.17312 A10 2.08651 -0.00023 -0.00036 -0.00070 -0.00081 2.08569 A11 2.17880 0.00029 -0.00130 0.00153 -0.00097 2.17783 A12 2.01787 -0.00006 0.00166 -0.00082 0.00178 2.01965 A13 2.11218 0.00008 0.00158 0.00041 0.00175 2.11393 A14 2.08832 -0.00035 -0.00282 -0.00216 -0.00486 2.08346 A15 2.08268 0.00027 0.00124 0.00174 0.00311 2.08579 A16 2.08679 0.00009 -0.00050 0.00049 0.00003 2.08682 A17 2.09913 -0.00036 -0.00058 -0.00219 -0.00278 2.09634 A18 2.09726 0.00026 0.00108 0.00169 0.00275 2.10002 A19 1.93928 -0.00041 0.01355 -0.00052 0.01338 1.95266 A20 2.06291 -0.00040 -0.00525 -0.00427 -0.00994 2.05297 A21 1.90782 -0.00074 0.01307 -0.00118 0.01120 1.91902 A22 1.85144 0.00048 -0.01394 -0.00088 -0.01457 1.83688 A23 1.82617 0.00040 0.00787 0.00679 0.01400 1.84017 A24 1.86028 0.00083 -0.01452 0.00154 -0.01286 1.84742 A25 1.93508 0.00011 -0.00532 -0.00106 -0.00622 1.92886 A26 2.06635 -0.00041 0.01051 -0.00071 0.00716 2.07351 A27 1.92277 0.00007 -0.00543 -0.00128 -0.00587 1.91689 A28 1.83632 0.00063 0.00588 0.00884 0.01626 1.85258 A29 1.91023 -0.00039 -0.00353 -0.00375 -0.00755 1.90269 A30 1.78333 -0.00003 -0.00212 -0.00220 -0.00423 1.77910 A31 2.23727 -0.00067 -0.01759 -0.01195 -0.03192 2.20535 A32 1.82968 0.00150 0.00481 0.00290 0.00557 1.83526 A33 1.82328 -0.00072 -0.00511 -0.00102 -0.00621 1.81706 A34 1.92967 -0.00033 -0.00077 -0.00102 -0.00067 1.92900 D1 -0.00367 0.00000 -0.00053 -0.00055 -0.00117 -0.00484 D2 3.13036 -0.00001 -0.00107 -0.00090 -0.00227 3.12810 D3 -3.13972 0.00000 -0.00015 -0.00029 -0.00037 -3.14009 D4 -0.00569 -0.00001 -0.00070 -0.00064 -0.00147 -0.00716 D5 0.00751 0.00003 0.00270 0.00243 0.00527 0.01279 D6 -3.13389 0.00002 0.00217 0.00225 0.00451 -3.12938 D7 -3.13963 0.00003 0.00233 0.00218 0.00450 -3.13513 D8 0.00215 0.00003 0.00180 0.00200 0.00374 0.00589 D9 -0.00805 -0.00003 -0.00372 -0.00312 -0.00697 -0.01502 D10 3.10487 -0.00009 -0.00774 -0.00722 -0.01565 3.08923 D11 3.14113 -0.00003 -0.00320 -0.00280 -0.00593 3.13520 D12 -0.02914 -0.00009 -0.00722 -0.00690 -0.01460 -0.04374 D13 0.01572 0.00004 0.00573 0.00486 0.01090 0.02661 D14 -3.11993 0.00009 0.00723 0.00384 0.01133 -3.10860 D15 -3.09474 0.00008 0.01010 0.00928 0.02026 -3.07448 D16 0.05280 0.00014 0.01161 0.00826 0.02070 0.07350 D17 0.94739 -0.00019 0.00022 -0.01110 -0.01041 0.93698 D18 3.09324 -0.00021 -0.01130 -0.01623 -0.02686 3.06638 D19 -1.05930 -0.00001 -0.02377 -0.01834 -0.04226 -1.10157 D20 -2.22466 -0.00023 -0.00411 -0.01544 -0.01968 -2.24434 D21 -0.07880 -0.00025 -0.01563 -0.02057 -0.03614 -0.11493 D22 2.05184 -0.00005 -0.02810 -0.02267 -0.05154 2.00030 D23 -0.01211 -0.00002 -0.00366 -0.00306 -0.00703 -0.01914 D24 3.13050 -0.00001 -0.00357 -0.00287 -0.00656 3.12394 D25 3.12407 -0.00006 -0.00503 -0.00212 -0.00744 3.11664 D26 -0.01650 -0.00006 -0.00495 -0.00193 -0.00697 -0.02346 D27 -2.02830 0.00004 0.01361 0.03259 0.04715 -1.98115 D28 0.09564 0.00069 0.02525 0.04330 0.06988 0.16551 D29 2.13764 0.00042 0.02541 0.03887 0.06448 2.20212 D30 1.11902 0.00009 0.01507 0.03160 0.04758 1.16660 D31 -3.04022 0.00074 0.02670 0.04231 0.07031 -2.96992 D32 -0.99822 0.00047 0.02687 0.03788 0.06491 -0.93331 D33 0.00034 -0.00002 -0.00062 -0.00064 -0.00119 -0.00085 D34 -3.14143 -0.00001 -0.00009 -0.00045 -0.00043 3.14132 D35 3.14092 -0.00002 -0.00071 -0.00083 -0.00167 3.13925 D36 -0.00086 -0.00002 -0.00018 -0.00065 -0.00091 -0.00176 D37 -0.02074 -0.00050 -0.00987 -0.01079 -0.02183 -0.04258 D38 2.00960 -0.00054 -0.01085 -0.01115 -0.02290 1.98670 D39 2.16863 -0.00093 -0.00756 -0.01539 -0.02341 2.14522 D40 -2.08421 -0.00097 -0.00854 -0.01574 -0.02447 -2.10869 D41 -2.17531 0.00008 -0.01131 -0.00747 -0.01917 -2.19448 D42 -0.14497 0.00004 -0.01229 -0.00783 -0.02023 -0.16521 D43 -0.22143 -0.00156 -0.05691 -0.08289 -0.13914 -0.36057 D44 1.95188 -0.00117 -0.05190 -0.07736 -0.12840 1.82348 D45 -2.33622 -0.00138 -0.05448 -0.07918 -0.13254 -2.46876 D46 0.17462 0.00140 0.04644 0.06363 0.10884 0.28346 D47 -1.78094 0.00160 0.05020 0.06377 0.11346 -1.66748 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.174804 0.001800 NO RMS Displacement 0.031146 0.001200 NO Predicted change in Energy=-5.631920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.641423 0.854639 -0.024668 2 6 0 -5.253295 0.844271 -0.024116 3 6 0 -4.510234 2.048088 0.016871 4 6 0 -5.200711 3.266157 0.038963 5 6 0 -6.611506 3.264919 0.052665 6 6 0 -7.328553 2.075956 0.021869 7 1 0 -2.645026 1.282612 -0.729433 8 1 0 -7.196794 -0.082243 -0.055137 9 1 0 -4.722747 -0.106985 -0.047570 10 6 0 -3.038371 1.917867 0.082664 11 6 0 -4.550565 4.618908 0.041854 12 1 0 -7.146805 4.214100 0.086622 13 1 0 -8.417147 2.090135 0.033178 14 1 0 -4.741878 5.141838 1.006349 15 8 0 -3.154448 4.705782 -0.183229 16 16 0 -2.036295 3.470424 0.014276 17 8 0 -1.410849 3.550345 1.336609 18 1 0 -4.958269 5.237050 -0.794413 19 1 0 -2.744829 1.408766 1.024568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388167 0.000000 3 C 2.442952 1.415272 0.000000 4 C 2.809826 2.423279 1.400335 0.000000 5 C 2.411707 2.776720 2.428436 1.410862 0.000000 6 C 1.402116 2.413682 2.818462 2.438152 1.388791 7 H 4.080569 2.737276 2.149866 3.325118 4.502686 8 H 1.089547 2.153271 3.429446 3.899357 3.399659 9 H 2.146291 1.089458 2.166485 3.407936 3.866161 10 C 3.758185 2.463716 1.479076 2.548629 3.818736 11 C 4.306488 3.840061 2.571258 1.500877 2.465944 12 H 3.399085 3.866962 3.412913 2.165213 1.090248 13 H 2.164023 3.400797 3.907173 3.424693 2.154261 14 H 4.801181 4.448875 3.256381 2.159755 2.815642 15 O 5.197638 4.397925 2.990239 2.511788 3.752730 16 S 5.296324 4.152980 2.853668 3.171098 4.579984 17 O 6.039769 4.892729 3.688451 4.015931 5.364402 18 H 4.757209 4.469553 3.320902 2.153534 2.709249 19 H 4.073254 2.776831 2.130925 3.233059 4.397850 6 7 8 9 10 6 C 0.000000 7 H 4.809291 0.000000 8 H 2.163588 4.799593 0.000000 9 H 3.400042 2.590915 2.474182 0.000000 10 C 4.293525 1.103526 4.616482 2.637064 0.000000 11 C 3.766195 3.918779 5.395624 4.729874 3.095807 12 H 2.146831 5.433744 4.298972 4.956394 4.706584 13 H 1.088745 5.878014 2.493249 4.299122 5.381762 14 H 4.130341 4.722642 5.868934 5.353621 3.761532 15 O 4.937733 3.503703 6.267547 5.063664 2.802970 16 S 5.472897 2.389597 6.265541 4.474227 1.849126 17 O 6.238717 3.306710 6.972073 5.124518 2.624155 18 H 4.034486 4.581800 5.818281 5.401107 3.933478 19 H 4.739312 1.761361 4.817557 2.712773 1.110195 11 12 13 14 15 11 C 0.000000 12 H 2.627991 0.000000 13 H 4.620089 2.475450 0.000000 14 H 1.113690 2.736835 4.875197 0.000000 15 O 1.416811 4.031561 5.880854 2.031053 0.000000 16 S 2.764295 5.164842 6.528463 3.331368 1.677910 17 O 3.560341 5.907979 7.274569 3.706437 2.585551 18 H 1.116989 2.571446 4.748875 1.816213 1.977262 19 H 3.812010 5.303492 5.798475 4.233717 3.535091 16 17 18 19 16 S 0.000000 17 O 1.464969 0.000000 18 H 3.508971 4.468827 0.000000 19 H 2.402737 2.542289 4.781607 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 -3.029583 -0.942441 0.030663 2 6 0 -1.756538 -1.480150 -0.100608 3 6 0 -0.607308 -0.654156 -0.101590 4 6 0 -0.772844 0.731478 0.014842 5 6 0 -2.070081 1.266268 0.162172 6 6 0 -3.188875 0.443493 0.171183 7 1 0 0.755969 -2.026754 -1.039338 8 1 0 -3.902781 -1.594082 0.030676 9 1 0 -1.635736 -2.558601 -0.196885 10 6 0 0.701842 -1.338147 -0.178722 11 6 0 0.345136 1.732502 -0.011700 12 1 0 -2.195228 2.343998 0.269301 13 1 0 -4.183975 0.870071 0.285957 14 1 0 0.445666 2.231689 0.978761 15 8 0 1.645190 1.294661 -0.365968 16 16 0 2.214739 -0.282442 -0.304803 17 8 0 2.924515 -0.523735 0.953820 18 1 0 0.141950 2.506898 -0.790603 19 1 0 0.850178 -1.974629 0.718729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907882 0.6807889 0.5527689 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 339.2006863843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002805 0.000163 0.002361 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716330411653E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.001310975 -0.000616604 0.000004639 2 6 0.002538943 -0.000098360 -0.000159397 3 6 -0.004029452 -0.000004961 0.000961257 4 6 0.002719204 -0.001539859 -0.001030436 5 6 0.000556289 0.001584289 -0.000644521 6 6 -0.001109215 -0.000621994 -0.000004311 7 1 -0.001040361 -0.001814300 -0.001862134 8 1 0.000008575 0.000229971 -0.000015601 9 1 0.000044270 -0.000100697 -0.000032962 10 6 0.007731467 0.009703799 -0.000840915 11 6 -0.003265045 0.002355585 0.004163568 12 1 -0.000143822 0.000117785 -0.000027130 13 1 0.000114516 -0.000096601 0.000026078 14 1 0.000701969 -0.000623620 0.000010563 15 8 0.004204159 -0.008006101 -0.005740301 16 16 -0.004728416 0.001100471 0.005151004 17 8 -0.002595658 -0.000455215 -0.002863695 18 1 0.000423777 0.000788897 0.000925947 19 1 -0.000820224 -0.001902484 0.001978348 ------------------------------------------------------------------- Cartesian Forces: Max 0.009703799 RMS 0.002741159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006405483 RMS 0.001249207 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 6 7 8 DE= -9.09D-04 DEPred=-5.63D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.4270D+00 1.0255D+00 Trust test= 1.61D+00 RLast= 3.42D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01815 0.01823 0.01903 0.02017 Eigenvalues --- 0.02024 0.02123 0.02154 0.02204 0.02290 Eigenvalues --- 0.04020 0.05157 0.06460 0.07927 0.08450 Eigenvalues --- 0.09791 0.12702 0.12897 0.13272 0.14119 Eigenvalues --- 0.16000 0.16000 0.16018 0.16136 0.17732 Eigenvalues --- 0.22001 0.22540 0.23322 0.24423 0.24812 Eigenvalues --- 0.25516 0.33654 0.33679 0.33685 0.33732 Eigenvalues --- 0.36029 0.37230 0.37241 0.37832 0.39258 Eigenvalues --- 0.39636 0.40000 0.40812 0.42722 0.44441 Eigenvalues --- 0.46120 0.48444 0.50253 0.57912 0.86374 Eigenvalues --- 1.14932 RFO step: Lambda=-1.40181744D-03 EMin= 2.38985437D-03 Quartic linear search produced a step of 1.62402. Iteration 1 RMS(Cart)= 0.06426856 RMS(Int)= 0.02665052 Iteration 2 RMS(Cart)= 0.02227504 RMS(Int)= 0.00362611 Iteration 3 RMS(Cart)= 0.00083339 RMS(Int)= 0.00355603 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00355603 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00355603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62326 0.00161 -0.01058 0.00426 -0.00559 2.61766 R2 2.64962 0.00064 -0.00068 0.00815 0.00858 2.65820 R3 2.05894 -0.00020 0.00057 0.00132 0.00189 2.06083 R4 2.67448 -0.00049 0.00136 0.00440 0.00540 2.67988 R5 2.05878 0.00011 0.00204 0.00103 0.00307 2.06184 R6 2.64625 -0.00138 -0.00003 0.00480 0.00558 2.65183 R7 2.79505 0.00178 -0.00275 0.00184 0.00299 2.79804 R8 2.66614 0.00027 -0.00222 0.00643 0.00347 2.66961 R9 2.83625 -0.00037 0.00819 0.00147 0.00796 2.84420 R10 2.62443 0.00146 -0.00963 0.00451 -0.00476 2.61967 R11 2.06027 0.00017 0.00090 0.00134 0.00224 2.06251 R12 2.05743 -0.00012 0.00051 0.00158 0.00209 2.05952 R13 2.08536 0.00204 -0.00369 -0.00006 -0.00375 2.08161 R14 3.49434 -0.00641 0.05325 0.00463 0.05984 3.55419 R15 2.09796 0.00233 -0.00328 -0.00001 -0.00328 2.09468 R16 2.10457 -0.00040 0.00532 -0.00098 0.00434 2.10891 R17 2.67738 0.00130 0.00328 0.00134 0.00118 2.67857 R18 2.11080 -0.00041 0.00756 0.00026 0.00782 2.11863 R19 3.17079 -0.00618 0.02288 -0.00162 0.01847 3.18926 R20 2.76839 -0.00372 0.01602 -0.00412 0.01191 2.78030 A1 2.09041 -0.00018 -0.00170 0.00015 -0.00094 2.08947 A2 2.09821 0.00020 0.00585 0.00037 0.00591 2.10412 A3 2.09455 -0.00002 -0.00416 -0.00051 -0.00498 2.08956 A4 2.11610 -0.00056 0.00462 -0.00060 0.00314 2.11923 A5 2.08689 0.00027 0.00712 0.00108 0.00863 2.09551 A6 2.08017 0.00029 -0.01175 -0.00048 -0.01179 2.06838 A7 2.07311 0.00103 -0.00481 0.00107 -0.00427 2.06884 A8 2.03630 -0.00033 0.00430 0.00082 0.00842 2.04471 A9 2.17312 -0.00069 0.00006 -0.00203 -0.00503 2.16808 A10 2.08569 0.00022 -0.00132 0.00007 0.00060 2.08630 A11 2.17783 0.00001 -0.00157 -0.00233 -0.01221 2.16562 A12 2.01965 -0.00023 0.00289 0.00227 0.01161 2.03126 A13 2.11393 -0.00037 0.00284 -0.00079 0.00041 2.11434 A14 2.08346 0.00026 -0.00789 0.00033 -0.00674 2.07673 A15 2.08579 0.00012 0.00504 0.00046 0.00633 2.09212 A16 2.08682 -0.00014 0.00005 0.00001 0.00030 2.08713 A17 2.09634 -0.00003 -0.00452 -0.00046 -0.00510 2.09124 A18 2.10002 0.00017 0.00447 0.00045 0.00480 2.10481 A19 1.95266 -0.00137 0.02173 -0.00038 0.02298 1.97565 A20 2.05297 0.00032 -0.01614 -0.00369 -0.02216 2.03081 A21 1.91902 -0.00152 0.01819 -0.00099 0.01523 1.93425 A22 1.83688 0.00103 -0.02366 -0.00047 -0.02299 1.81389 A23 1.84017 0.00030 0.02274 0.00538 0.02690 1.86707 A24 1.84742 0.00144 -0.02089 0.00125 -0.01909 1.82834 A25 1.92886 0.00109 -0.01011 0.00385 -0.00385 1.92501 A26 2.07351 -0.00230 0.01163 -0.00954 -0.01536 2.05815 A27 1.91689 0.00088 -0.00954 0.00386 -0.00021 1.91668 A28 1.85258 0.00053 0.02640 0.00931 0.04343 1.89601 A29 1.90269 -0.00035 -0.01225 -0.00152 -0.01485 1.88784 A30 1.77910 0.00012 -0.00687 -0.00634 -0.01022 1.76888 A31 2.20535 0.00175 -0.05183 -0.01163 -0.07872 2.12663 A32 1.83526 0.00050 0.00905 -0.00266 -0.00724 1.82802 A33 1.81706 -0.00039 -0.01009 -0.00277 -0.01295 1.80412 A34 1.92900 -0.00017 -0.00109 -0.00009 0.00389 1.93289 D1 -0.00484 0.00001 -0.00190 -0.00020 -0.00237 -0.00721 D2 3.12810 0.00007 -0.00368 -0.00049 -0.00504 3.12306 D3 -3.14009 -0.00003 -0.00060 -0.00031 -0.00072 -3.14082 D4 -0.00716 0.00002 -0.00239 -0.00060 -0.00339 -0.01055 D5 0.01279 -0.00003 0.00856 0.00235 0.01132 0.02410 D6 -3.12938 -0.00001 0.00733 0.00196 0.00955 -3.11983 D7 -3.13513 0.00001 0.00730 0.00246 0.00973 -3.12540 D8 0.00589 0.00003 0.00607 0.00207 0.00796 0.01385 D9 -0.01502 0.00004 -0.01133 -0.00325 -0.01490 -0.02992 D10 3.08923 0.00010 -0.02541 -0.00726 -0.03473 3.05449 D11 3.13520 -0.00001 -0.00963 -0.00297 -0.01237 3.12283 D12 -0.04374 0.00005 -0.02371 -0.00697 -0.03220 -0.07595 D13 0.02661 -0.00008 0.01770 0.00451 0.02311 0.04972 D14 -3.10860 -0.00009 0.01841 0.00170 0.02097 -3.08763 D15 -3.07448 -0.00016 0.03290 0.00878 0.04414 -3.03033 D16 0.07350 -0.00017 0.03362 0.00598 0.04200 0.11550 D17 0.93698 -0.00090 -0.01690 -0.01969 -0.03536 0.90162 D18 3.06638 -0.00041 -0.04362 -0.02363 -0.06508 3.00130 D19 -1.10157 0.00052 -0.06864 -0.02550 -0.09448 -1.19604 D20 -2.24434 -0.00079 -0.03196 -0.02388 -0.05639 -2.30073 D21 -0.11493 -0.00030 -0.05869 -0.02781 -0.08611 -0.20105 D22 2.00030 0.00062 -0.08370 -0.02968 -0.11551 1.88479 D23 -0.01914 0.00009 -0.01142 -0.00241 -0.01473 -0.03387 D24 3.12394 0.00004 -0.01065 -0.00244 -0.01342 3.11052 D25 3.11664 0.00010 -0.01208 0.00012 -0.01283 3.10380 D26 -0.02346 0.00004 -0.01132 0.00010 -0.01152 -0.03499 D27 -1.98115 0.00069 0.07657 0.06052 0.14114 -1.84001 D28 0.16551 0.00057 0.11348 0.06931 0.18591 0.35142 D29 2.20212 -0.00013 0.10472 0.05747 0.16207 2.36420 D30 1.16660 0.00069 0.07727 0.05782 0.13910 1.30570 D31 -2.96992 0.00056 0.11418 0.06661 0.18386 -2.78606 D32 -0.93331 -0.00014 0.10542 0.05477 0.16003 -0.77328 D33 -0.00085 -0.00003 -0.00194 -0.00105 -0.00280 -0.00364 D34 3.14132 -0.00005 -0.00070 -0.00065 -0.00102 3.14031 D35 3.13925 0.00002 -0.00271 -0.00102 -0.00413 3.13512 D36 -0.00176 0.00001 -0.00147 -0.00063 -0.00235 -0.00411 D37 -0.04258 -0.00025 -0.03546 -0.01465 -0.05373 -0.09631 D38 1.98670 -0.00039 -0.03718 -0.01703 -0.05773 1.92897 D39 2.14522 -0.00098 -0.03802 -0.01815 -0.05719 2.08802 D40 -2.10869 -0.00113 -0.03974 -0.02054 -0.06120 -2.16988 D41 -2.19448 0.00036 -0.03113 -0.01184 -0.04399 -2.23848 D42 -0.16521 0.00021 -0.03286 -0.01422 -0.04799 -0.21320 D43 -0.36057 -0.00172 -0.22597 -0.12255 -0.34366 -0.70423 D44 1.82348 -0.00148 -0.20852 -0.11623 -0.32216 1.50132 D45 -2.46876 -0.00163 -0.21525 -0.11715 -0.32725 -2.79601 D46 0.28346 0.00164 0.17676 0.09125 0.26122 0.54468 D47 -1.66748 0.00191 0.18426 0.09586 0.27814 -1.38934 Item Value Threshold Converged? Maximum Force 0.006405 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.428601 0.001800 NO RMS Displacement 0.080287 0.001200 NO Predicted change in Energy=-1.090334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.651601 0.852704 -0.057589 2 6 0 -5.266553 0.831880 -0.054991 3 6 0 -4.509249 2.028943 0.013020 4 6 0 -5.193005 3.254044 0.041744 5 6 0 -6.605503 3.262893 0.063667 6 6 0 -7.330660 2.082331 0.017149 7 1 0 -2.604769 1.234490 -0.644543 8 1 0 -7.219971 -0.076564 -0.109603 9 1 0 -4.734123 -0.119621 -0.095272 10 6 0 -3.039044 1.893045 0.124290 11 6 0 -4.515625 4.598077 0.045951 12 1 0 -7.127707 4.219885 0.115587 13 1 0 -8.420215 2.099468 0.035771 14 1 0 -4.570666 5.056108 1.062123 15 8 0 -3.175322 4.667317 -0.410035 16 16 0 -2.040320 3.480007 -0.022298 17 8 0 -1.519812 3.681332 1.339016 18 1 0 -5.029866 5.285150 -0.675447 19 1 0 -2.755732 1.471139 1.109381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385207 0.000000 3 C 2.445035 1.418131 0.000000 4 C 2.811370 2.425210 1.403288 0.000000 5 C 2.413678 2.777894 2.432998 1.412696 0.000000 6 C 1.406659 2.414409 2.821919 2.437844 1.386270 7 H 4.106961 2.755860 2.165778 3.353887 4.541130 8 H 1.090546 2.155017 3.434562 3.901852 3.399937 9 H 2.150247 1.091081 2.163012 3.407486 3.868944 10 C 3.763770 2.473866 1.480660 2.549251 3.820968 11 C 4.312880 3.841656 2.569353 1.505087 2.480045 12 H 3.405080 3.869311 3.415709 2.163648 1.091433 13 H 2.165902 3.400089 3.911668 3.427530 2.155810 14 H 4.822100 4.424512 3.204389 2.162386 2.890172 15 O 5.173007 4.382908 2.986528 2.504494 3.736702 16 S 5.307343 4.173994 2.863991 3.161422 4.571152 17 O 6.023862 4.909247 3.664067 3.918908 5.259835 18 H 4.760079 4.502510 3.368666 2.160178 2.668041 19 H 4.113646 2.840535 2.141956 3.202952 4.373173 6 7 8 9 10 6 C 0.000000 7 H 4.846723 0.000000 8 H 2.165444 4.827538 0.000000 9 H 3.406352 2.582530 2.486263 0.000000 10 C 4.297124 1.101541 4.627551 2.640516 0.000000 11 C 3.775477 3.929615 5.402774 4.724866 3.082795 12 H 2.149422 5.472417 4.303336 4.960344 4.704405 13 H 1.089850 5.918652 2.489345 4.304510 5.385857 14 H 4.189616 4.624092 5.893733 5.306076 3.637356 15 O 4.912379 3.487811 6.241303 5.044176 2.828543 16 S 5.471997 2.397528 6.283758 4.496579 1.880794 17 O 6.170096 3.331468 6.979406 5.180369 2.642271 18 H 4.003922 4.721218 5.819340 5.443860 4.013643 19 H 4.743047 1.776244 4.879625 2.809935 1.108457 11 12 13 14 15 11 C 0.000000 12 H 2.640237 0.000000 13 H 4.635621 2.484575 0.000000 14 H 1.115987 2.851957 4.961265 0.000000 15 O 1.417437 4.012209 5.856748 2.065282 0.000000 16 S 2.716960 5.142756 6.527812 3.172178 1.687683 17 O 3.389297 5.765007 7.198355 3.357735 2.602318 18 H 1.121128 2.482229 4.706258 1.811760 1.972687 19 H 3.742439 5.259031 5.799466 4.018485 3.563739 16 17 18 19 16 S 0.000000 17 O 1.471270 0.000000 18 H 3.552820 4.353249 0.000000 19 H 2.414139 2.542673 4.785810 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 -3.047881 -0.898475 -0.001683 2 6 0 -1.789629 -1.464531 -0.124893 3 6 0 -0.615057 -0.670675 -0.089260 4 6 0 -0.749672 0.720301 0.038343 5 6 0 -2.036061 1.284653 0.188079 6 6 0 -3.173137 0.491859 0.171438 7 1 0 0.762869 -2.108743 -0.940069 8 1 0 -3.941789 -1.522493 -0.030328 9 1 0 -1.685091 -2.544259 -0.242013 10 6 0 0.682867 -1.382756 -0.115486 11 6 0 0.405910 1.684486 0.022150 12 1 0 -2.128234 2.364634 0.316027 13 1 0 -4.161183 0.936523 0.288957 14 1 0 0.610208 2.061180 1.052582 15 8 0 1.626682 1.247908 -0.550776 16 16 0 2.218448 -0.313154 -0.303446 17 8 0 2.871063 -0.420990 1.010747 18 1 0 0.158608 2.563277 -0.628618 19 1 0 0.843442 -1.944166 0.826698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2876320 0.6817920 0.5585413 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 339.3363737313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008921 0.000230 0.004794 Ang= 1.16 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) = -0.733717002797E-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 -0.004097875 0.001753966 0.000086773 2 6 0.006965005 0.000549252 -0.000044225 3 6 -0.005095899 0.000715594 0.001852652 4 6 0.005224495 -0.003012387 -0.001930902 5 6 0.002984043 0.003637134 -0.001022348 6 6 -0.000857433 -0.004049927 -0.000166111 7 1 -0.002419209 -0.002826243 -0.000739047 8 1 0.000629977 0.000636146 0.000056617 9 1 -0.000999901 0.000149109 0.000007195 10 6 0.010941497 0.019779785 -0.002950074 11 6 -0.008702424 0.005203865 0.004198128 12 1 -0.000277196 -0.000662352 -0.000147024 13 1 0.000803008 0.000157098 -0.000001518 14 1 0.002538958 -0.001522398 -0.001675603 15 8 0.003868790 -0.013526771 -0.001111675 16 16 -0.007196409 -0.003230358 0.008227556 17 8 -0.003905514 -0.000826422 -0.007521271 18 1 0.001566546 -0.000385178 0.001857923 19 1 -0.001970457 -0.002539917 0.001022954 ------------------------------------------------------------------- Cartesian Forces: Max 0.019779785 RMS 0.004714974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014586910 RMS 0.002395225 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= -1.74D-03 DEPred=-1.09D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.7247D+00 2.5374D+00 Trust test= 1.59D+00 RLast= 8.46D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01823 0.01829 0.01934 0.02020 Eigenvalues --- 0.02030 0.02126 0.02156 0.02206 0.02291 Eigenvalues --- 0.04087 0.05265 0.06614 0.07899 0.08538 Eigenvalues --- 0.09965 0.12559 0.12749 0.13188 0.13819 Eigenvalues --- 0.16000 0.16001 0.16017 0.16188 0.17464 Eigenvalues --- 0.22000 0.22453 0.22984 0.24256 0.24742 Eigenvalues --- 0.25193 0.33634 0.33655 0.33685 0.33732 Eigenvalues --- 0.35275 0.37229 0.37238 0.37890 0.39258 Eigenvalues --- 0.39577 0.39882 0.40688 0.42787 0.44390 Eigenvalues --- 0.46159 0.48446 0.49669 0.57810 0.93841 Eigenvalues --- 1.14307 RFO step: Lambda=-1.38425140D-03 EMin= 1.50656540D-03 Quartic linear search produced a step of 0.42382. Iteration 1 RMS(Cart)= 0.05585734 RMS(Int)= 0.00805363 Iteration 2 RMS(Cart)= 0.00833822 RMS(Int)= 0.00259448 Iteration 3 RMS(Cart)= 0.00010109 RMS(Int)= 0.00259294 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00259294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61766 0.00246 -0.00237 0.00000 -0.00180 2.61586 R2 2.65820 -0.00226 0.00364 -0.00363 0.00085 2.65905 R3 2.06083 -0.00087 0.00080 -0.00106 -0.00026 2.06057 R4 2.67988 -0.00278 0.00229 -0.00271 -0.00066 2.67921 R5 2.06184 -0.00062 0.00130 -0.00080 0.00050 2.06235 R6 2.65183 -0.00464 0.00237 -0.00186 0.00085 2.65268 R7 2.79804 -0.00134 0.00127 0.00152 0.00557 2.80361 R8 2.66961 -0.00165 0.00147 -0.00254 -0.00164 2.66797 R9 2.84420 -0.00359 0.00337 0.00106 0.00288 2.84708 R10 2.61967 0.00216 -0.00202 0.00013 -0.00164 2.61803 R11 2.06251 -0.00046 0.00095 -0.00091 0.00004 2.06255 R12 2.05952 -0.00080 0.00088 -0.00102 -0.00014 2.05938 R13 2.08161 0.00125 -0.00159 0.00172 0.00013 2.08174 R14 3.55419 -0.01459 0.02536 -0.00608 0.02103 3.57521 R15 2.09468 0.00137 -0.00139 0.00210 0.00071 2.09539 R16 2.10891 -0.00228 0.00184 -0.00268 -0.00084 2.10807 R17 2.67857 0.00063 0.00050 0.00506 0.00280 2.68137 R18 2.11863 -0.00215 0.00332 -0.00150 0.00182 2.12044 R19 3.18926 -0.00834 0.00783 -0.00807 -0.00193 3.18733 R20 2.78030 -0.00845 0.00505 -0.00001 0.00504 2.78534 A1 2.08947 -0.00016 -0.00040 0.00058 0.00066 2.09013 A2 2.10412 -0.00013 0.00250 0.00019 0.00246 2.10658 A3 2.08956 0.00029 -0.00211 -0.00076 -0.00311 2.08645 A4 2.11923 -0.00117 0.00133 -0.00181 -0.00111 2.11812 A5 2.09551 -0.00024 0.00366 -0.00038 0.00360 2.09911 A6 2.06838 0.00141 -0.00500 0.00219 -0.00248 2.06590 A7 2.06884 0.00182 -0.00181 0.00185 -0.00039 2.06846 A8 2.04471 -0.00181 0.00357 0.00018 0.00640 2.05111 A9 2.16808 0.00001 -0.00213 -0.00194 -0.00642 2.16167 A10 2.08630 0.00061 0.00026 -0.00038 0.00144 2.08774 A11 2.16562 -0.00004 -0.00517 -0.00486 -0.01676 2.14886 A12 2.03126 -0.00057 0.00492 0.00523 0.01531 2.04657 A13 2.11434 -0.00073 0.00017 -0.00074 -0.00184 2.11250 A14 2.07673 0.00095 -0.00286 0.00061 -0.00161 2.07512 A15 2.09212 -0.00021 0.00268 0.00013 0.00345 2.09556 A16 2.08713 -0.00034 0.00013 0.00054 0.00083 2.08796 A17 2.09124 0.00035 -0.00216 -0.00094 -0.00318 2.08806 A18 2.10481 0.00000 0.00203 0.00039 0.00235 2.10716 A19 1.97565 -0.00296 0.00974 -0.00698 0.00365 1.97929 A20 2.03081 0.00168 -0.00939 -0.00109 -0.01253 2.01829 A21 1.93425 -0.00247 0.00646 -0.00651 -0.00047 1.93378 A22 1.81389 0.00176 -0.00974 0.00784 -0.00113 1.81276 A23 1.86707 0.00017 0.01140 0.00083 0.01176 1.87884 A24 1.82834 0.00230 -0.00809 0.00769 0.00012 1.82846 A25 1.92501 0.00276 -0.00163 0.00726 0.00792 1.93293 A26 2.05815 -0.00521 -0.00651 -0.02133 -0.04058 2.01758 A27 1.91668 0.00165 -0.00009 0.00671 0.01047 1.92715 A28 1.89601 -0.00019 0.01841 0.00475 0.02766 1.92367 A29 1.88784 -0.00017 -0.00629 -0.00022 -0.00731 1.88052 A30 1.76888 0.00129 -0.00433 0.00369 0.00289 1.77177 A31 2.12663 0.00433 -0.03336 -0.01125 -0.05779 2.06884 A32 1.82802 -0.00142 -0.00307 -0.00973 -0.02252 1.80550 A33 1.80412 0.00099 -0.00549 0.00227 -0.00348 1.80064 A34 1.93289 -0.00047 0.00165 -0.00212 0.00221 1.93510 D1 -0.00721 0.00006 -0.00100 0.00119 0.00016 -0.00705 D2 3.12306 0.00030 -0.00214 0.00212 -0.00013 3.12293 D3 -3.14082 -0.00010 -0.00031 -0.00030 -0.00058 -3.14140 D4 -0.01055 0.00014 -0.00144 0.00063 -0.00087 -0.01141 D5 0.02410 -0.00021 0.00480 -0.00013 0.00471 0.02881 D6 -3.11983 -0.00011 0.00405 -0.00042 0.00365 -3.11618 D7 -3.12540 -0.00005 0.00412 0.00134 0.00546 -3.11994 D8 0.01385 0.00004 0.00338 0.00106 0.00441 0.01825 D9 -0.02992 0.00025 -0.00631 -0.00056 -0.00684 -0.03676 D10 3.05449 0.00066 -0.01472 0.00097 -0.01409 3.04040 D11 3.12283 0.00003 -0.00524 -0.00147 -0.00660 3.11622 D12 -0.07595 0.00043 -0.01365 0.00007 -0.01385 -0.08980 D13 0.04972 -0.00044 0.00979 -0.00110 0.00877 0.05849 D14 -3.08763 -0.00054 0.00889 0.00049 0.00955 -3.07809 D15 -3.03033 -0.00082 0.01871 -0.00284 0.01604 -3.01430 D16 0.11550 -0.00092 0.01780 -0.00125 0.01682 0.13231 D17 0.90162 -0.00233 -0.01499 -0.02489 -0.03950 0.86212 D18 3.00130 -0.00104 -0.02758 -0.02079 -0.04783 2.95347 D19 -1.19604 0.00127 -0.04004 -0.01648 -0.05691 -1.25296 D20 -2.30073 -0.00183 -0.02390 -0.02311 -0.04691 -2.34764 D21 -0.20105 -0.00055 -0.03650 -0.01902 -0.05525 -0.25630 D22 1.88479 0.00177 -0.04895 -0.01471 -0.06433 1.82046 D23 -0.03387 0.00039 -0.00624 0.00223 -0.00409 -0.03796 D24 3.11052 0.00018 -0.00569 0.00189 -0.00380 3.10672 D25 3.10380 0.00048 -0.00544 0.00074 -0.00490 3.09890 D26 -0.03499 0.00027 -0.00488 0.00040 -0.00461 -0.03960 D27 -1.84001 0.00179 0.05982 0.06043 0.12220 -1.71781 D28 0.35142 -0.00029 0.07879 0.05597 0.13422 0.48564 D29 2.36420 -0.00074 0.06869 0.05202 0.11966 2.48386 D30 1.30570 0.00170 0.05895 0.06198 0.12300 1.42869 D31 -2.78606 -0.00038 0.07792 0.05753 0.13501 -2.65104 D32 -0.77328 -0.00083 0.06782 0.05357 0.12045 -0.65283 D33 -0.00364 -0.00005 -0.00118 -0.00156 -0.00274 -0.00639 D34 3.14031 -0.00015 -0.00043 -0.00127 -0.00167 3.13864 D35 3.13512 0.00016 -0.00175 -0.00122 -0.00305 3.13208 D36 -0.00411 0.00007 -0.00100 -0.00093 -0.00197 -0.00608 D37 -0.09631 0.00048 -0.02277 -0.01110 -0.03480 -0.13111 D38 1.92897 -0.00019 -0.02447 -0.01634 -0.04237 1.88660 D39 2.08802 -0.00087 -0.02424 -0.01471 -0.03904 2.04898 D40 -2.16988 -0.00154 -0.02594 -0.01995 -0.04661 -2.21649 D41 -2.23848 0.00085 -0.01864 -0.00789 -0.02649 -2.26496 D42 -0.21320 0.00018 -0.02034 -0.01313 -0.03406 -0.24725 D43 -0.70423 -0.00157 -0.14565 -0.09336 -0.23515 -0.93939 D44 1.50132 -0.00212 -0.13654 -0.09621 -0.23257 1.26876 D45 -2.79601 -0.00179 -0.13869 -0.09302 -0.22899 -3.02500 D46 0.54468 0.00206 0.11071 0.06832 0.17392 0.71860 D47 -1.38934 0.00183 0.11788 0.07153 0.18823 -1.20111 Item Value Threshold Converged? Maximum Force 0.014587 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.282118 0.001800 NO RMS Displacement 0.060924 0.001200 NO Predicted change in Energy=-1.100486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.655148 0.852923 -0.079108 2 6 0 -5.271166 0.827153 -0.069468 3 6 0 -4.511573 2.021165 0.016862 4 6 0 -5.192935 3.248051 0.048120 5 6 0 -6.604590 3.261982 0.065184 6 6 0 -7.331318 2.083945 0.006543 7 1 0 -2.591932 1.204614 -0.584220 8 1 0 -7.228684 -0.072071 -0.145681 9 1 0 -4.738308 -0.124030 -0.117926 10 6 0 -3.040157 1.889219 0.153314 11 6 0 -4.489509 4.580326 0.058552 12 1 0 -7.121896 4.221331 0.122763 13 1 0 -8.420851 2.100348 0.022804 14 1 0 -4.423292 4.984159 1.096326 15 8 0 -3.212406 4.604154 -0.559325 16 16 0 -2.052013 3.489180 -0.054200 17 8 0 -1.600942 3.785562 1.317364 18 1 0 -5.053023 5.325395 -0.563065 19 1 0 -2.770002 1.519224 1.163083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384256 0.000000 3 C 2.443136 1.417779 0.000000 4 C 2.809074 2.425014 1.403738 0.000000 5 C 2.413906 2.779305 2.433656 1.411827 0.000000 6 C 1.407110 2.414442 2.820463 2.435068 1.385404 7 H 4.109568 2.754223 2.170962 3.367596 4.555865 8 H 1.090407 2.155525 3.433766 3.899365 3.398509 9 H 2.151795 1.091346 2.161351 3.406639 3.870609 10 C 3.767770 2.480931 1.483608 2.547929 3.820657 11 C 4.313059 3.835842 2.559596 1.506610 2.492317 12 H 3.406579 3.870737 3.415514 2.161883 1.091455 13 H 2.164292 3.398537 3.910084 3.425975 2.156384 14 H 4.840448 4.399848 3.154737 2.169137 2.964322 15 O 5.114178 4.329456 2.948162 2.475984 3.701128 16 S 5.304652 4.177268 2.865232 3.151825 4.559805 17 O 6.007953 4.913861 3.643648 3.847377 5.184456 18 H 4.775356 4.530497 3.398150 2.169903 2.657015 19 H 4.132960 2.872972 2.144490 3.178457 4.352775 6 7 8 9 10 6 C 0.000000 7 H 4.856337 0.000000 8 H 2.163819 4.829255 0.000000 9 H 3.407983 2.567032 2.491073 0.000000 10 C 4.298084 1.101611 4.634632 2.647727 0.000000 11 C 3.782922 3.925479 5.402739 4.714235 3.058048 12 H 2.150764 5.488259 4.303112 4.962015 4.701093 13 H 1.089777 5.928500 2.483758 4.304508 5.386415 14 H 4.249174 4.523613 5.914242 5.259965 3.518662 15 O 4.861800 3.455789 6.178080 4.987879 2.812187 16 S 5.463464 2.406591 6.284011 4.502836 1.891922 17 O 6.119719 3.355499 6.978059 5.214214 2.649994 18 H 4.002759 4.799818 5.834410 5.476626 4.046249 19 H 4.739420 1.784308 4.911713 2.866269 1.108834 11 12 13 14 15 11 C 0.000000 12 H 2.657530 0.000000 13 H 4.648335 2.489145 0.000000 14 H 1.115544 2.968535 5.044729 0.000000 15 O 1.418919 3.986968 5.808254 2.086103 0.000000 16 S 2.672957 5.125532 6.518963 3.030121 1.686662 17 O 3.249627 5.665501 7.143317 3.074272 2.605546 18 H 1.122089 2.443267 4.699620 1.807369 1.976885 19 H 3.680630 5.227106 5.793965 3.839739 3.560787 16 17 18 19 16 S 0.000000 17 O 1.473938 0.000000 18 H 3.554812 4.221844 0.000000 19 H 2.424461 2.554758 4.762217 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 -3.052068 -0.870619 -0.019651 2 6 0 -1.801876 -1.454789 -0.128878 3 6 0 -0.617031 -0.678386 -0.070241 4 6 0 -0.734306 0.714603 0.057462 5 6 0 -2.012789 1.297479 0.195271 6 6 0 -3.159385 0.520596 0.161906 7 1 0 0.758153 -2.162017 -0.858138 8 1 0 -3.956359 -1.478149 -0.066044 9 1 0 -1.708335 -2.535080 -0.252401 10 6 0 0.677661 -1.402836 -0.063965 11 6 0 0.450925 1.644678 0.049641 12 1 0 -2.088242 2.378349 0.326807 13 1 0 -4.143624 0.975426 0.271525 14 1 0 0.743703 1.920516 1.090138 15 8 0 1.583206 1.188774 -0.673839 16 16 0 2.217255 -0.329962 -0.304717 17 8 0 2.838282 -0.329040 1.032002 18 1 0 0.201670 2.591810 -0.497989 19 1 0 0.838268 -1.913686 0.906987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3034621 0.6850820 0.5654183 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 339.9556966776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008402 -0.000412 0.002437 Ang= 1.00 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) = -0.748011534153E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.005087411 0.001926101 -0.000000145 2 6 0.008599698 0.000353382 -0.000016015 3 6 -0.003297638 0.000277874 0.002284908 4 6 0.004925872 -0.002224154 -0.001715613 5 6 0.003694602 0.004799970 -0.001058801 6 6 -0.001469013 -0.004989866 -0.000252271 7 1 -0.002659877 -0.002578909 0.000184403 8 1 0.000793845 0.000412683 0.000116382 9 1 -0.001316896 0.000138990 0.000057129 10 6 0.010485395 0.021597344 -0.004027444 11 6 -0.011469184 0.005951858 0.003033017 12 1 -0.000410661 -0.000789414 -0.000199708 13 1 0.000741848 0.000399249 -0.000011961 14 1 0.002934469 -0.001727408 -0.002446865 15 8 0.003704245 -0.011033490 0.002622477 16 16 -0.006280555 -0.007689154 0.008251492 17 8 -0.003938994 -0.001038484 -0.008861855 18 1 0.002037565 -0.001470331 0.001987588 19 1 -0.001987312 -0.002316242 0.000053281 ------------------------------------------------------------------- Cartesian Forces: Max 0.021597344 RMS 0.005034720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016790152 RMS 0.002599001 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= -1.43D-03 DEPred=-1.10D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 2.9007D+00 1.7927D+00 Trust test= 1.30D+00 RLast= 5.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01822 0.01841 0.01961 0.02022 Eigenvalues --- 0.02046 0.02127 0.02158 0.02208 0.02293 Eigenvalues --- 0.04147 0.05479 0.06819 0.07758 0.08377 Eigenvalues --- 0.10219 0.12201 0.12525 0.12862 0.13101 Eigenvalues --- 0.15999 0.16000 0.16020 0.16174 0.17071 Eigenvalues --- 0.21346 0.22002 0.22267 0.23021 0.24222 Eigenvalues --- 0.24716 0.31854 0.33654 0.33685 0.33721 Eigenvalues --- 0.33791 0.37231 0.37238 0.37951 0.39162 Eigenvalues --- 0.39408 0.39818 0.40690 0.42634 0.44471 Eigenvalues --- 0.46109 0.48120 0.48465 0.57617 0.65577 Eigenvalues --- 1.14991 RFO step: Lambda=-2.15730273D-03 EMin= 2.35665579D-03 Quartic linear search produced a step of 0.48046. Iteration 1 RMS(Cart)= 0.04640452 RMS(Int)= 0.00259132 Iteration 2 RMS(Cart)= 0.00250447 RMS(Int)= 0.00136981 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00136979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61586 0.00347 -0.00086 0.00536 0.00477 2.62063 R2 2.65905 -0.00207 0.00041 -0.00516 -0.00435 2.65470 R3 2.06057 -0.00077 -0.00013 -0.00159 -0.00171 2.05886 R4 2.67921 -0.00284 -0.00032 -0.00593 -0.00637 2.67285 R5 2.06235 -0.00077 0.00024 -0.00216 -0.00192 2.06043 R6 2.65268 -0.00385 0.00041 -0.00112 -0.00081 2.65187 R7 2.80361 -0.00273 0.00268 0.00302 0.00679 2.81040 R8 2.66797 -0.00172 -0.00079 -0.00464 -0.00570 2.66226 R9 2.84708 -0.00439 0.00138 -0.00166 -0.00115 2.84593 R10 2.61803 0.00313 -0.00079 0.00500 0.00434 2.62237 R11 2.06255 -0.00051 0.00002 -0.00169 -0.00167 2.06088 R12 2.05938 -0.00074 -0.00007 -0.00159 -0.00166 2.05772 R13 2.08174 0.00040 0.00006 0.00449 0.00455 2.08629 R14 3.57521 -0.01679 0.01010 -0.03499 -0.02384 3.55137 R15 2.09539 0.00034 0.00034 0.00484 0.00518 2.10057 R16 2.10807 -0.00273 -0.00040 -0.00640 -0.00681 2.10127 R17 2.68137 0.00131 0.00135 0.01075 0.01060 2.69197 R18 2.12044 -0.00310 0.00087 -0.00772 -0.00685 2.11359 R19 3.18733 -0.00594 -0.00093 -0.02245 -0.02372 3.16361 R20 2.78534 -0.00966 0.00242 -0.00665 -0.00422 2.78112 A1 2.09013 -0.00010 0.00032 0.00145 0.00198 2.09211 A2 2.10658 -0.00042 0.00118 -0.00292 -0.00185 2.10473 A3 2.08645 0.00052 -0.00149 0.00149 -0.00011 2.08634 A4 2.11812 -0.00119 -0.00054 -0.00445 -0.00530 2.11282 A5 2.09911 -0.00051 0.00173 -0.00395 -0.00206 2.09705 A6 2.06590 0.00171 -0.00119 0.00842 0.00738 2.07328 A7 2.06846 0.00173 -0.00019 0.00491 0.00454 2.07300 A8 2.05111 -0.00234 0.00308 -0.00327 0.00128 2.05239 A9 2.16167 0.00065 -0.00308 -0.00084 -0.00526 2.15641 A10 2.08774 0.00087 0.00069 -0.00008 0.00144 2.08918 A11 2.14886 -0.00033 -0.00805 -0.00509 -0.01664 2.13223 A12 2.04657 -0.00053 0.00736 0.00516 0.01517 2.06174 A13 2.11250 -0.00082 -0.00088 -0.00175 -0.00327 2.10923 A14 2.07512 0.00117 -0.00077 0.00397 0.00352 2.07863 A15 2.09556 -0.00035 0.00166 -0.00222 -0.00025 2.09532 A16 2.08796 -0.00045 0.00040 0.00053 0.00098 2.08894 A17 2.08806 0.00065 -0.00153 0.00152 -0.00003 2.08803 A18 2.10716 -0.00020 0.00113 -0.00205 -0.00095 2.10621 A19 1.97929 -0.00318 0.00175 -0.02208 -0.02017 1.95912 A20 2.01829 0.00227 -0.00602 0.00776 0.00037 2.01866 A21 1.93378 -0.00230 -0.00022 -0.01637 -0.01631 1.91747 A22 1.81276 0.00154 -0.00054 0.02178 0.02155 1.83431 A23 1.87884 0.00000 0.00565 -0.00898 -0.00404 1.87480 A24 1.82846 0.00214 0.00006 0.02174 0.02232 1.85078 A25 1.93293 0.00282 0.00380 0.01388 0.01856 1.95149 A26 2.01758 -0.00546 -0.01950 -0.02865 -0.05380 1.96377 A27 1.92715 0.00174 0.00503 0.01029 0.01692 1.94407 A28 1.92367 -0.00088 0.01329 -0.00839 0.00595 1.92962 A29 1.88052 0.00007 -0.00351 0.00324 -0.00096 1.87956 A30 1.77177 0.00192 0.00139 0.01121 0.01541 1.78718 A31 2.06884 0.00456 -0.02776 0.01323 -0.02289 2.04595 A32 1.80550 -0.00185 -0.01082 -0.01271 -0.02765 1.77786 A33 1.80064 0.00148 -0.00167 0.00861 0.00663 1.80727 A34 1.93510 -0.00109 0.00106 -0.00927 -0.00752 1.92759 D1 -0.00705 0.00010 0.00008 0.00316 0.00334 -0.00371 D2 3.12293 0.00042 -0.00006 0.00552 0.00576 3.12869 D3 -3.14140 -0.00012 -0.00028 0.00067 0.00033 -3.14107 D4 -0.01141 0.00021 -0.00042 0.00303 0.00275 -0.00867 D5 0.02881 -0.00031 0.00226 -0.00536 -0.00325 0.02556 D6 -3.11618 -0.00017 0.00175 -0.00483 -0.00319 -3.11937 D7 -3.11994 -0.00010 0.00262 -0.00292 -0.00027 -3.12022 D8 0.01825 0.00004 0.00212 -0.00239 -0.00022 0.01804 D9 -0.03676 0.00037 -0.00329 0.00561 0.00251 -0.03425 D10 3.04040 0.00101 -0.00677 0.01862 0.01249 3.05289 D11 3.11622 0.00007 -0.00317 0.00336 0.00019 3.11641 D12 -0.08980 0.00070 -0.00665 0.01637 0.01016 -0.07964 D13 0.05849 -0.00065 0.00421 -0.01209 -0.00830 0.05019 D14 -3.07809 -0.00077 0.00459 -0.00756 -0.00333 -3.08142 D15 -3.01430 -0.00122 0.00770 -0.02591 -0.01919 -3.03348 D16 0.13231 -0.00133 0.00808 -0.02138 -0.01422 0.11809 D17 0.86212 -0.00267 -0.01898 -0.03442 -0.05334 0.80878 D18 2.95347 -0.00138 -0.02298 -0.01664 -0.04015 2.91332 D19 -1.25296 0.00127 -0.02734 0.00488 -0.02307 -1.27602 D20 -2.34764 -0.00196 -0.02254 -0.02043 -0.04245 -2.39009 D21 -0.25630 -0.00067 -0.02655 -0.00265 -0.02926 -0.28556 D22 1.82046 0.00198 -0.03091 0.01887 -0.01217 1.80829 D23 -0.03796 0.00056 -0.00196 0.01034 0.00874 -0.02923 D24 3.10672 0.00027 -0.00182 0.00951 0.00786 3.11458 D25 3.09890 0.00067 -0.00235 0.00604 0.00388 3.10279 D26 -0.03960 0.00037 -0.00221 0.00521 0.00300 -0.03659 D27 -1.71781 0.00215 0.05871 0.05284 0.11196 -1.60585 D28 0.48564 -0.00108 0.06449 0.02985 0.09236 0.57800 D29 2.48386 -0.00086 0.05749 0.03333 0.08953 2.57338 D30 1.42869 0.00203 0.05909 0.05729 0.11688 1.54558 D31 -2.65104 -0.00120 0.06487 0.03430 0.09728 -2.55376 D32 -0.65283 -0.00097 0.05787 0.03777 0.09445 -0.55838 D33 -0.00639 -0.00006 -0.00132 -0.00134 -0.00275 -0.00914 D34 3.13864 -0.00019 -0.00080 -0.00189 -0.00282 3.13582 D35 3.13208 0.00024 -0.00146 -0.00050 -0.00186 3.13022 D36 -0.00608 0.00010 -0.00095 -0.00104 -0.00192 -0.00800 D37 -0.13111 0.00111 -0.01672 0.00344 -0.01273 -0.14384 D38 1.88660 -0.00022 -0.02036 -0.00821 -0.02870 1.85790 D39 2.04898 -0.00035 -0.01876 -0.00335 -0.02196 2.02702 D40 -2.21649 -0.00168 -0.02239 -0.01500 -0.03793 -2.25442 D41 -2.26496 0.00106 -0.01273 0.00348 -0.00870 -2.27366 D42 -0.24725 -0.00027 -0.01636 -0.00817 -0.02467 -0.27192 D43 -0.93939 -0.00057 -0.11298 -0.04137 -0.15293 -1.09232 D44 1.26876 -0.00189 -0.11174 -0.05286 -0.16533 1.10343 D45 -3.02500 -0.00120 -0.11002 -0.04690 -0.15630 3.10189 D46 0.71860 0.00152 0.08356 0.02658 0.10797 0.82657 D47 -1.20111 0.00117 0.09044 0.02667 0.11658 -1.08453 Item Value Threshold Converged? Maximum Force 0.016790 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.222341 0.001800 NO RMS Displacement 0.047162 0.001200 NO Predicted change in Energy=-1.612938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.652083 0.853899 -0.089980 2 6 0 -5.265753 0.829015 -0.064878 3 6 0 -4.516154 2.024554 0.031787 4 6 0 -5.199552 3.249875 0.060559 5 6 0 -6.608280 3.263747 0.054582 6 6 0 -7.331275 2.081269 -0.014227 7 1 0 -2.611696 1.181769 -0.548517 8 1 0 -7.222002 -0.071686 -0.164126 9 1 0 -4.734136 -0.121801 -0.111260 10 6 0 -3.040291 1.903070 0.169042 11 6 0 -4.476591 4.570764 0.085411 12 1 0 -7.129426 4.220523 0.102851 13 1 0 -8.420089 2.094969 -0.013272 14 1 0 -4.305634 4.928707 1.124193 15 8 0 -3.250893 4.535504 -0.639639 16 16 0 -2.065623 3.488893 -0.089743 17 8 0 -1.643133 3.859762 1.270355 18 1 0 -5.053194 5.361564 -0.456005 19 1 0 -2.783939 1.548231 1.190790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386780 0.000000 3 C 2.438740 1.414410 0.000000 4 C 2.805924 2.425011 1.403308 0.000000 5 C 2.414578 2.782906 2.431689 1.408809 0.000000 6 C 1.404805 2.416006 2.816069 2.432176 1.387700 7 H 4.079519 2.720727 2.161943 3.368239 4.546542 8 H 1.089501 2.155928 3.428443 3.895325 3.398470 9 H 2.151967 1.090330 2.162133 3.407981 3.873223 10 C 3.769998 2.482134 1.487201 2.547167 3.820352 11 C 4.310292 3.827016 2.547082 1.506001 2.500669 12 H 3.405760 3.873466 3.414165 2.160639 1.090570 13 H 2.161478 3.399285 3.904831 3.422151 2.157150 14 H 4.856346 4.375293 3.109947 2.179193 3.036172 15 O 5.042265 4.257707 2.890773 2.437291 3.656687 16 S 5.289500 4.161298 2.857300 3.146623 4.550523 17 O 5.997942 4.908325 3.627160 3.805744 5.146458 18 H 4.796818 4.554356 3.414965 2.178873 2.660795 19 H 4.133401 2.872869 2.137929 3.163574 4.342758 6 7 8 9 10 6 C 0.000000 7 H 4.834148 0.000000 8 H 2.160931 4.793102 0.000000 9 H 3.407061 2.528881 2.488932 0.000000 10 C 4.298591 1.104019 4.636525 2.654766 0.000000 11 C 3.789029 3.919820 5.399250 4.703741 3.030932 12 H 2.151943 5.483447 4.301500 4.963773 4.700638 13 H 1.088901 5.904054 2.480437 4.302316 5.386306 14 H 4.307948 4.439248 5.930337 5.217048 3.415829 15 O 4.802492 3.415321 6.100985 4.916267 2.761889 16 S 5.451074 2.414848 6.266698 4.489826 1.879305 17 O 6.096570 3.379062 6.974081 5.226472 2.644539 18 H 4.018104 4.841503 5.857399 5.503448 4.050141 19 H 4.734392 1.785819 4.914909 2.878821 1.111573 11 12 13 14 15 11 C 0.000000 12 H 2.675913 0.000000 13 H 4.657304 2.489432 0.000000 14 H 1.111943 3.085202 5.123733 0.000000 15 O 1.424527 3.961505 5.750577 2.092412 0.000000 16 S 2.648375 5.120008 6.506006 2.926492 1.674111 17 O 3.152476 5.620732 7.119644 2.872789 2.586426 18 H 1.118466 2.434140 4.711967 1.800899 1.991076 19 H 3.636295 5.216130 5.789204 3.707776 3.534447 16 17 18 19 16 S 0.000000 17 O 1.471703 0.000000 18 H 3.544944 4.106610 0.000000 19 H 2.433498 2.578942 4.733176 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 -3.045503 -0.861093 -0.026712 2 6 0 -1.794207 -1.452828 -0.111961 3 6 0 -0.613768 -0.676917 -0.040687 4 6 0 -0.727597 0.716805 0.077021 5 6 0 -2.002642 1.306565 0.182782 6 6 0 -3.151835 0.530020 0.137537 7 1 0 0.734513 -2.189983 -0.793528 8 1 0 -3.949886 -1.466109 -0.082026 9 1 0 -1.706130 -2.533450 -0.227374 10 6 0 0.685802 -1.399833 -0.024015 11 6 0 0.476027 1.621956 0.082425 12 1 0 -2.078630 2.388214 0.299418 13 1 0 -4.135759 0.988235 0.224919 14 1 0 0.841679 1.816986 1.114257 15 8 0 1.531853 1.130495 -0.737925 16 16 0 2.210436 -0.339908 -0.313561 17 8 0 2.829398 -0.254923 1.018945 18 1 0 0.245628 2.609749 -0.388902 19 1 0 0.833940 -1.887725 0.963716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3334254 0.6898123 0.5716229 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 340.8433603957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007252 -0.000974 0.000308 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) = -0.767594065601E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003722069 0.001198362 -0.000175709 2 6 0.005856408 0.000001292 -0.000103560 3 6 -0.000044241 -0.000226550 0.001761830 4 6 0.002710870 -0.000357964 -0.000455176 5 6 0.002498688 0.003780244 -0.000702419 6 6 -0.001296612 -0.003601180 -0.000137078 7 1 -0.001398451 -0.001056774 0.000869222 8 1 0.000580893 -0.000076782 0.000142441 9 1 -0.000976929 -0.000021614 0.000126338 10 6 0.006899298 0.015109485 -0.002908432 11 6 -0.009229454 0.003757152 0.000888562 12 1 -0.000481800 -0.000459708 -0.000170020 13 1 0.000278803 0.000524623 -0.000047237 14 1 0.002134072 -0.001572507 -0.001355617 15 8 0.000384621 -0.002552967 0.002001168 16 16 -0.002983632 -0.010960958 0.005988373 17 8 -0.002377837 -0.000782017 -0.005615988 18 1 0.002078429 -0.001681600 0.000920886 19 1 -0.000911058 -0.001020537 -0.001027583 ------------------------------------------------------------------- Cartesian Forces: Max 0.015109485 RMS 0.003553522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013571630 RMS 0.001812678 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= -1.96D-03 DEPred=-1.61D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 3.0149D+00 1.2841D+00 Trust test= 1.21D+00 RLast= 4.28D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01776 0.01851 0.01907 0.02019 Eigenvalues --- 0.02037 0.02126 0.02157 0.02205 0.02292 Eigenvalues --- 0.04061 0.05574 0.06641 0.07080 0.08027 Eigenvalues --- 0.10197 0.11015 0.12144 0.12622 0.12867 Eigenvalues --- 0.15894 0.16000 0.16008 0.16030 0.16606 Eigenvalues --- 0.17933 0.21987 0.22049 0.22762 0.24175 Eigenvalues --- 0.24691 0.29538 0.33654 0.33685 0.33719 Eigenvalues --- 0.33764 0.37232 0.37281 0.37892 0.38992 Eigenvalues --- 0.39384 0.39802 0.40531 0.42500 0.44638 Eigenvalues --- 0.45122 0.46233 0.48454 0.54569 0.59850 Eigenvalues --- 1.14541 RFO step: Lambda=-1.37159167D-03 EMin= 4.48715339D-03 Quartic linear search produced a step of 0.64687. Iteration 1 RMS(Cart)= 0.02819248 RMS(Int)= 0.00070198 Iteration 2 RMS(Cart)= 0.00057286 RMS(Int)= 0.00054139 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00054139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 0.00293 0.00309 0.00687 0.01005 2.63068 R2 2.65470 -0.00083 -0.00282 -0.00497 -0.00765 2.64705 R3 2.05886 -0.00025 -0.00111 -0.00061 -0.00172 2.05714 R4 2.67285 -0.00127 -0.00412 -0.00393 -0.00808 2.66476 R5 2.06043 -0.00046 -0.00124 -0.00210 -0.00334 2.05708 R6 2.65187 -0.00104 -0.00053 0.00057 -0.00009 2.65178 R7 2.81040 -0.00207 0.00439 -0.00170 0.00290 2.81330 R8 2.66226 -0.00076 -0.00369 -0.00257 -0.00635 2.65591 R9 2.84593 -0.00337 -0.00074 -0.00476 -0.00574 2.84019 R10 2.62237 0.00258 0.00281 0.00612 0.00896 2.63134 R11 2.06088 -0.00018 -0.00108 -0.00096 -0.00205 2.05883 R12 2.05772 -0.00027 -0.00107 -0.00085 -0.00192 2.05580 R13 2.08629 -0.00042 0.00294 0.00299 0.00593 2.09222 R14 3.55137 -0.01357 -0.01542 -0.05024 -0.06536 3.48602 R15 2.10057 -0.00083 0.00335 0.00161 0.00496 2.10553 R16 2.10127 -0.00144 -0.00440 -0.00378 -0.00818 2.09309 R17 2.69197 0.00090 0.00685 0.00793 0.01437 2.70634 R18 2.11359 -0.00271 -0.00443 -0.01027 -0.01470 2.09890 R19 3.16361 0.00029 -0.01534 -0.01602 -0.03132 3.13229 R20 2.78112 -0.00607 -0.00273 -0.00846 -0.01119 2.76992 A1 2.09211 0.00006 0.00128 0.00093 0.00224 2.09436 A2 2.10473 -0.00058 -0.00120 -0.00570 -0.00692 2.09781 A3 2.08634 0.00052 -0.00007 0.00477 0.00468 2.09102 A4 2.11282 -0.00059 -0.00343 -0.00230 -0.00587 2.10695 A5 2.09705 -0.00058 -0.00134 -0.00728 -0.00854 2.08850 A6 2.07328 0.00118 0.00478 0.00958 0.01442 2.08770 A7 2.07300 0.00059 0.00294 0.00294 0.00580 2.07880 A8 2.05239 -0.00150 0.00083 -0.00679 -0.00546 2.04694 A9 2.15641 0.00094 -0.00340 0.00473 0.00061 2.15702 A10 2.08918 0.00087 0.00093 -0.00029 0.00086 2.09003 A11 2.13223 -0.00057 -0.01076 0.00790 -0.00399 2.12823 A12 2.06174 -0.00030 0.00981 -0.00763 0.00308 2.06482 A13 2.10923 -0.00060 -0.00211 -0.00026 -0.00263 2.10660 A14 2.07863 0.00097 0.00227 0.00584 0.00824 2.08688 A15 2.09532 -0.00037 -0.00016 -0.00558 -0.00561 2.08971 A16 2.08894 -0.00031 0.00063 -0.00029 0.00032 2.08926 A17 2.08803 0.00069 -0.00002 0.00525 0.00524 2.09327 A18 2.10621 -0.00039 -0.00061 -0.00496 -0.00556 2.10065 A19 1.95912 -0.00178 -0.01305 -0.01985 -0.03332 1.92580 A20 2.01866 0.00179 0.00024 0.01506 0.01464 2.03329 A21 1.91747 -0.00105 -0.01055 -0.01034 -0.02125 1.89622 A22 1.83431 0.00055 0.01394 0.01640 0.03063 1.86494 A23 1.87480 -0.00028 -0.00261 -0.01777 -0.02203 1.85276 A24 1.85078 0.00084 0.01444 0.01681 0.03148 1.88226 A25 1.95149 0.00102 0.01200 0.00155 0.01318 1.96467 A26 1.96377 -0.00311 -0.03480 0.00883 -0.02767 1.93610 A27 1.94407 0.00165 0.01094 0.00586 0.01708 1.96115 A28 1.92962 -0.00077 0.00385 -0.02715 -0.02337 1.90624 A29 1.87956 0.00053 -0.00062 0.01320 0.01200 1.89156 A30 1.78718 0.00081 0.00997 -0.00246 0.00883 1.79601 A31 2.04595 0.00242 -0.01481 0.05195 0.03413 2.08008 A32 1.77786 -0.00088 -0.01788 0.01122 -0.00791 1.76994 A33 1.80727 0.00074 0.00429 0.00819 0.01230 1.81957 A34 1.92759 -0.00100 -0.00486 -0.01136 -0.01607 1.91152 D1 -0.00371 0.00009 0.00216 0.00269 0.00494 0.00122 D2 3.12869 0.00027 0.00373 0.00271 0.00658 3.13527 D3 -3.14107 -0.00004 0.00021 0.00287 0.00308 -3.13799 D4 -0.00867 0.00015 0.00178 0.00289 0.00473 -0.00394 D5 0.02556 -0.00022 -0.00210 -0.00832 -0.01047 0.01509 D6 -3.11937 -0.00015 -0.00206 -0.00787 -0.01000 -3.12937 D7 -3.12022 -0.00010 -0.00018 -0.00852 -0.00866 -3.12887 D8 0.01804 -0.00003 -0.00014 -0.00807 -0.00819 0.00985 D9 -0.03425 0.00027 0.00163 0.00999 0.01166 -0.02259 D10 3.05289 0.00078 0.00808 0.02764 0.03603 3.08892 D11 3.11641 0.00010 0.00012 0.01005 0.01014 3.12655 D12 -0.07964 0.00060 0.00657 0.02771 0.03451 -0.04513 D13 0.05019 -0.00048 -0.00537 -0.01703 -0.02261 0.02758 D14 -3.08142 -0.00053 -0.00216 -0.01490 -0.01724 -3.09866 D15 -3.03348 -0.00094 -0.01241 -0.03542 -0.04842 -3.08191 D16 0.11809 -0.00098 -0.00920 -0.03329 -0.04305 0.07504 D17 0.80878 -0.00157 -0.03451 -0.00668 -0.04054 0.76824 D18 2.91332 -0.00090 -0.02597 0.01092 -0.01531 2.89801 D19 -1.27602 0.00064 -0.01492 0.03548 0.01979 -1.25623 D20 -2.39009 -0.00105 -0.02746 0.01180 -0.01482 -2.40491 D21 -0.28556 -0.00038 -0.01893 0.02940 0.01042 -0.27514 D22 1.80829 0.00115 -0.00787 0.05396 0.04551 1.85381 D23 -0.02923 0.00040 0.00565 0.01180 0.01759 -0.01163 D24 3.11458 0.00022 0.00508 0.01172 0.01687 3.13145 D25 3.10279 0.00044 0.00251 0.00985 0.01237 3.11516 D26 -0.03659 0.00026 0.00194 0.00977 0.01165 -0.02494 D27 -1.60585 0.00178 0.07242 -0.01513 0.05745 -1.54839 D28 0.57800 -0.00087 0.05974 -0.04326 0.01558 0.59358 D29 2.57338 -0.00074 0.05791 -0.03718 0.01993 2.59332 D30 1.54558 0.00173 0.07561 -0.01307 0.06276 1.60834 D31 -2.55376 -0.00092 0.06293 -0.04120 0.02088 -2.53288 D32 -0.55838 -0.00079 0.06110 -0.03512 0.02524 -0.53314 D33 -0.00914 -0.00004 -0.00178 0.00109 -0.00076 -0.00990 D34 3.13582 -0.00011 -0.00182 0.00062 -0.00126 3.13457 D35 3.13022 0.00015 -0.00120 0.00118 -0.00002 3.13019 D36 -0.00800 0.00007 -0.00124 0.00071 -0.00052 -0.00852 D37 -0.14384 0.00101 -0.00824 0.02689 0.01911 -0.12473 D38 1.85790 -0.00014 -0.01857 0.02144 0.00296 1.86086 D39 2.02702 0.00031 -0.01421 0.02376 0.00964 2.03666 D40 -2.25442 -0.00084 -0.02454 0.01831 -0.00651 -2.26093 D41 -2.27366 0.00059 -0.00563 0.01795 0.01268 -2.26098 D42 -0.27192 -0.00056 -0.01596 0.01250 -0.00348 -0.27540 D43 -1.09232 0.00067 -0.09893 0.09712 -0.00197 -1.09429 D44 1.10343 -0.00096 -0.10694 0.08467 -0.02228 1.08115 D45 3.10189 -0.00026 -0.10110 0.08732 -0.01383 3.08806 D46 0.82657 0.00026 0.06984 -0.07836 -0.00907 0.81751 D47 -1.08453 0.00019 0.07541 -0.08881 -0.01361 -1.09814 Item Value Threshold Converged? Maximum Force 0.013572 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.091871 0.001800 NO RMS Displacement 0.028151 0.001200 NO Predicted change in Energy=-1.112152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.644266 0.854994 -0.084461 2 6 0 -5.252966 0.836509 -0.041130 3 6 0 -4.519141 2.037085 0.051555 4 6 0 -5.209001 3.258887 0.072285 5 6 0 -6.613913 3.267267 0.034434 6 6 0 -7.330247 2.075378 -0.037428 7 1 0 -2.654989 1.173795 -0.554776 8 1 0 -7.202348 -0.077167 -0.152652 9 1 0 -4.725624 -0.115288 -0.072063 10 6 0 -3.038746 1.925157 0.162150 11 6 0 -4.489345 4.577670 0.114794 12 1 0 -7.146781 4.217198 0.060265 13 1 0 -8.417828 2.088033 -0.059852 14 1 0 -4.279757 4.914391 1.148963 15 8 0 -3.260761 4.513930 -0.618365 16 16 0 -2.073248 3.472157 -0.116416 17 8 0 -1.616398 3.858343 1.221739 18 1 0 -5.049092 5.381647 -0.408594 19 1 0 -2.785293 1.542645 1.177474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392097 0.000000 3 C 2.435568 1.410132 0.000000 4 C 2.804149 2.425430 1.403259 0.000000 5 C 2.415392 2.786839 2.429344 1.405447 0.000000 6 C 1.400757 2.418659 2.812775 2.431547 1.392444 7 H 4.029536 2.669659 2.141954 3.356157 4.516954 8 H 1.088592 2.155767 3.422187 3.892723 3.400956 9 H 2.150067 1.088561 2.165786 3.411678 3.875391 10 C 3.769063 2.475732 1.488734 2.548905 3.820914 11 C 4.306007 3.821481 2.541547 1.502964 2.497479 12 H 3.402628 3.876323 3.414302 2.161827 1.089488 13 H 2.160211 3.403383 3.900611 3.418323 2.157219 14 H 4.857050 4.358048 3.088770 2.182526 3.066508 15 O 5.012082 4.222027 2.857810 2.418216 3.636474 16 S 5.267330 4.130728 2.840781 3.148656 4.547788 17 O 6.000476 4.893971 3.621081 3.819344 5.170515 18 H 4.810429 4.564523 3.417408 2.182413 2.667497 19 H 4.117889 2.841308 2.125651 3.168799 4.351918 6 7 8 9 10 6 C 0.000000 7 H 4.789420 0.000000 8 H 2.159418 4.733401 0.000000 9 H 3.403569 2.486418 2.478328 0.000000 10 C 4.298765 1.107157 4.630765 2.657787 0.000000 11 C 3.788847 3.924226 5.394388 4.702616 3.023624 12 H 2.151882 5.460474 4.300000 4.964872 4.705293 13 H 1.087885 5.855859 2.484772 4.299668 5.386124 14 H 4.332783 4.419802 5.928861 5.194937 3.383700 15 O 4.779618 3.395218 6.068869 4.886096 2.712976 16 S 5.439970 2.411027 6.237522 4.461707 1.844720 17 O 6.116579 3.382525 6.969938 5.208738 2.623549 18 H 4.033962 4.843461 5.873727 5.516718 4.039128 19 H 4.734596 1.775871 4.889110 2.841649 1.114198 11 12 13 14 15 11 C 0.000000 12 H 2.682327 0.000000 13 H 4.654221 2.482606 0.000000 14 H 1.107615 3.145022 5.154916 0.000000 15 O 1.432133 3.955976 5.726452 2.078983 0.000000 16 S 2.667047 5.130988 6.494050 2.924022 1.657538 17 O 3.161738 5.662415 7.143943 2.866011 2.553372 18 H 1.110689 2.444600 4.724182 1.798940 1.998765 19 H 3.639294 5.236790 5.792570 3.688212 3.504232 16 17 18 19 16 S 0.000000 17 O 1.465780 0.000000 18 H 3.547839 4.094122 0.000000 19 H 2.429851 2.594366 4.730574 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 -3.032561 -0.875934 -0.023168 2 6 0 -1.770285 -1.459690 -0.084992 3 6 0 -0.605964 -0.667223 -0.015526 4 6 0 -0.733949 0.726218 0.089736 5 6 0 -2.012438 1.305974 0.157774 6 6 0 -3.156077 0.513188 0.107984 7 1 0 0.704402 -2.177754 -0.783124 8 1 0 -3.925716 -1.496176 -0.074221 9 1 0 -1.680604 -2.540296 -0.180973 10 6 0 0.703168 -1.376085 -0.019499 11 6 0 0.462869 1.635043 0.113421 12 1 0 -2.108209 2.387401 0.249034 13 1 0 -4.142874 0.967241 0.167673 14 1 0 0.850986 1.800193 1.137581 15 8 0 1.513670 1.118827 -0.711408 16 16 0 2.198659 -0.341099 -0.328213 17 8 0 2.849743 -0.247903 0.981716 18 1 0 0.251315 2.624495 -0.344684 19 1 0 0.836286 -1.883869 0.963289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3565582 0.6932114 0.5730695 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 341.4056489001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000794 -0.000780 -0.001928 Ang= 0.26 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) = -0.778182788889E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407924 -0.000067731 -0.000079547 2 6 -0.000131900 -0.000119729 -0.000123161 3 6 0.001455474 -0.000123250 0.000301802 4 6 -0.000032718 0.000896145 -0.000001121 5 6 0.000071639 0.000704389 -0.000248324 6 6 -0.000325151 -0.000413260 0.000095986 7 1 0.000889821 0.000316999 0.000436652 8 1 0.000067950 -0.000355167 0.000041801 9 1 -0.000038262 -0.000173167 0.000095506 10 6 0.001130765 0.002700708 -0.000011284 11 6 -0.000107725 -0.000361928 -0.000049174 12 1 -0.000263411 0.000109125 -0.000036541 13 1 -0.000223432 0.000267951 -0.000073909 14 1 0.000476870 -0.000908542 0.000929148 15 8 -0.005809192 0.005208656 -0.002950792 16 16 0.001167622 -0.007792697 0.002257639 17 8 0.000572273 -0.000109814 0.000773767 18 1 0.000909213 -0.000190117 -0.000596335 19 1 0.000598088 0.000411428 -0.000762112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792697 RMS 0.001655592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177501 RMS 0.000882797 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 10 11 12 DE= -1.06D-03 DEPred=-1.11D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.0149D+00 5.9354D-01 Trust test= 9.52D-01 RLast= 1.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.01747 0.01856 0.01900 0.02018 Eigenvalues --- 0.02039 0.02123 0.02154 0.02204 0.02292 Eigenvalues --- 0.03998 0.05638 0.06979 0.07060 0.07985 Eigenvalues --- 0.10304 0.11610 0.12090 0.12480 0.13025 Eigenvalues --- 0.15855 0.16000 0.16004 0.16030 0.16766 Eigenvalues --- 0.19041 0.21991 0.22098 0.22764 0.24138 Eigenvalues --- 0.24732 0.28945 0.33654 0.33685 0.33721 Eigenvalues --- 0.33789 0.37232 0.37292 0.37926 0.38899 Eigenvalues --- 0.39403 0.39821 0.40554 0.42520 0.44540 Eigenvalues --- 0.45582 0.46313 0.48457 0.53697 0.60152 Eigenvalues --- 1.14644 RFO step: Lambda=-2.12739952D-04 EMin= 4.21246608D-03 Quartic linear search produced a step of -0.01759. Iteration 1 RMS(Cart)= 0.01562857 RMS(Int)= 0.00024396 Iteration 2 RMS(Cart)= 0.00026737 RMS(Int)= 0.00006609 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 0.00063 -0.00018 0.00180 0.00164 2.63232 R2 2.64705 0.00046 0.00013 0.00073 0.00089 2.64794 R3 2.05714 0.00027 0.00003 0.00062 0.00065 2.05779 R4 2.66476 0.00072 0.00014 0.00047 0.00061 2.66537 R5 2.05708 0.00013 0.00006 0.00017 0.00023 2.05731 R6 2.65178 0.00119 0.00000 0.00219 0.00217 2.65395 R7 2.81330 0.00045 -0.00005 0.00139 0.00140 2.81469 R8 2.65591 0.00046 0.00011 -0.00014 -0.00005 2.65586 R9 2.84019 -0.00066 0.00010 -0.00177 -0.00172 2.83847 R10 2.63134 0.00057 -0.00016 0.00164 0.00149 2.63282 R11 2.05883 0.00022 0.00004 0.00050 0.00053 2.05937 R12 2.05580 0.00023 0.00003 0.00050 0.00054 2.05634 R13 2.09222 -0.00019 -0.00010 -0.00005 -0.00015 2.09207 R14 3.48602 -0.00438 0.00115 -0.00467 -0.00345 3.48256 R15 2.10553 -0.00070 -0.00009 -0.00141 -0.00150 2.10403 R16 2.09309 0.00068 0.00014 0.00109 0.00123 2.09432 R17 2.70634 -0.00134 -0.00025 -0.00075 -0.00107 2.70527 R18 2.09890 -0.00031 0.00026 -0.00189 -0.00163 2.09727 R19 3.13229 0.00618 0.00055 0.00325 0.00378 3.13608 R20 2.76992 0.00086 0.00020 0.00120 0.00139 2.77132 A1 2.09436 0.00008 -0.00004 0.00056 0.00053 2.09488 A2 2.09781 -0.00029 0.00012 -0.00188 -0.00176 2.09604 A3 2.09102 0.00021 -0.00008 0.00132 0.00123 2.09226 A4 2.10695 0.00029 0.00010 0.00022 0.00031 2.10726 A5 2.08850 -0.00026 0.00015 -0.00114 -0.00098 2.08752 A6 2.08770 -0.00003 -0.00025 0.00091 0.00067 2.08837 A7 2.07880 -0.00064 -0.00010 -0.00165 -0.00176 2.07704 A8 2.04694 0.00035 0.00010 0.00337 0.00355 2.05049 A9 2.15702 0.00029 -0.00001 -0.00158 -0.00168 2.15534 A10 2.09003 0.00036 -0.00002 0.00220 0.00223 2.09226 A11 2.12823 -0.00018 0.00007 -0.00547 -0.00561 2.12263 A12 2.06482 -0.00019 -0.00005 0.00329 0.00339 2.06821 A13 2.10660 -0.00005 0.00005 -0.00113 -0.00112 2.10548 A14 2.08688 0.00021 -0.00014 0.00178 0.00165 2.08853 A15 2.08971 -0.00016 0.00010 -0.00065 -0.00053 2.08918 A16 2.08926 -0.00004 -0.00001 -0.00010 -0.00010 2.08916 A17 2.09327 0.00029 -0.00009 0.00177 0.00168 2.09495 A18 2.10065 -0.00025 0.00010 -0.00167 -0.00158 2.09907 A19 1.92580 0.00068 0.00059 0.00363 0.00424 1.93004 A20 2.03329 0.00015 -0.00026 -0.00284 -0.00315 2.03015 A21 1.89622 0.00060 0.00037 0.00451 0.00489 1.90111 A22 1.86494 -0.00061 -0.00054 -0.00230 -0.00282 1.86212 A23 1.85276 -0.00025 0.00039 -0.00188 -0.00149 1.85127 A24 1.88226 -0.00066 -0.00055 -0.00129 -0.00183 1.88043 A25 1.96467 -0.00088 -0.00023 -0.00262 -0.00282 1.96185 A26 1.93610 0.00023 0.00049 -0.01147 -0.01133 1.92477 A27 1.96115 0.00071 -0.00030 0.00920 0.00897 1.97011 A28 1.90624 0.00051 0.00041 0.00312 0.00359 1.90983 A29 1.89156 0.00070 -0.00021 0.00845 0.00821 1.89976 A30 1.79601 -0.00128 -0.00016 -0.00665 -0.00666 1.78935 A31 2.08008 -0.00158 -0.00060 -0.01688 -0.01779 2.06229 A32 1.76994 0.00067 0.00014 -0.00241 -0.00244 1.76750 A33 1.81957 -0.00034 -0.00022 -0.00171 -0.00196 1.81761 A34 1.91152 0.00024 0.00028 -0.00002 0.00031 1.91183 D1 0.00122 -0.00001 -0.00009 0.00144 0.00136 0.00258 D2 3.13527 -0.00010 -0.00012 0.00026 0.00015 3.13542 D3 -3.13799 0.00005 -0.00005 0.00129 0.00124 -3.13675 D4 -0.00394 -0.00005 -0.00008 0.00011 0.00003 -0.00391 D5 0.01509 0.00001 0.00018 -0.00200 -0.00182 0.01327 D6 -3.12937 -0.00002 0.00018 -0.00278 -0.00260 -3.13197 D7 -3.12887 -0.00004 0.00015 -0.00185 -0.00170 -3.13058 D8 0.00985 -0.00007 0.00014 -0.00263 -0.00249 0.00736 D9 -0.02259 -0.00003 -0.00021 0.00177 0.00157 -0.02102 D10 3.08892 -0.00012 -0.00063 0.00648 0.00585 3.09477 D11 3.12655 0.00007 -0.00018 0.00296 0.00278 3.12933 D12 -0.04513 -0.00003 -0.00061 0.00766 0.00706 -0.03806 D13 0.02758 0.00006 0.00040 -0.00434 -0.00395 0.02364 D14 -3.09866 -0.00001 0.00030 -0.00555 -0.00524 -3.10390 D15 -3.08191 0.00016 0.00085 -0.00944 -0.00860 -3.09051 D16 0.07504 0.00009 0.00076 -0.01066 -0.00990 0.06514 D17 0.76824 0.00030 0.00071 -0.00917 -0.00846 0.75978 D18 2.89801 0.00015 0.00027 -0.01141 -0.01113 2.88688 D19 -1.25623 -0.00013 -0.00035 -0.01153 -0.01189 -1.26812 D20 -2.40491 0.00019 0.00026 -0.00423 -0.00396 -2.40887 D21 -0.27514 0.00004 -0.00018 -0.00648 -0.00664 -0.28178 D22 1.85381 -0.00025 -0.00080 -0.00659 -0.00739 1.84641 D23 -0.01163 -0.00007 -0.00031 0.00381 0.00351 -0.00812 D24 3.13145 -0.00002 -0.00030 0.00303 0.00274 3.13419 D25 3.11516 0.00000 -0.00022 0.00491 0.00469 3.11985 D26 -0.02494 0.00005 -0.00020 0.00413 0.00392 -0.02102 D27 -1.54839 0.00069 -0.00101 0.04311 0.04213 -1.50627 D28 0.59358 0.00090 -0.00027 0.03680 0.03649 0.63007 D29 2.59332 -0.00011 -0.00035 0.02696 0.02653 2.61985 D30 1.60834 0.00062 -0.00110 0.04192 0.04086 1.64919 D31 -2.53288 0.00082 -0.00037 0.03561 0.03522 -2.49766 D32 -0.53314 -0.00018 -0.00044 0.02576 0.02526 -0.50788 D33 -0.00990 0.00002 0.00001 -0.00063 -0.00062 -0.01052 D34 3.13457 0.00005 0.00002 0.00015 0.00017 3.13473 D35 3.13019 -0.00003 0.00000 0.00015 0.00016 3.13035 D36 -0.00852 0.00000 0.00001 0.00093 0.00094 -0.00758 D37 -0.12473 -0.00013 -0.00034 -0.00199 -0.00234 -0.12707 D38 1.86086 0.00026 -0.00005 -0.00346 -0.00354 1.85732 D39 2.03666 0.00039 -0.00017 -0.00103 -0.00120 2.03546 D40 -2.26093 0.00078 0.00011 -0.00250 -0.00240 -2.26333 D41 -2.26098 -0.00050 -0.00022 -0.00492 -0.00514 -2.26612 D42 -0.27540 -0.00011 0.00006 -0.00639 -0.00634 -0.28173 D43 -1.09429 0.00030 0.00003 -0.04395 -0.04380 -1.13809 D44 1.08115 -0.00029 0.00039 -0.05297 -0.05260 1.02855 D45 3.08806 0.00009 0.00024 -0.04533 -0.04506 3.04299 D46 0.81751 -0.00006 0.00016 0.02595 0.02597 0.84347 D47 -1.09814 -0.00006 0.00024 0.02895 0.02914 -1.06900 Item Value Threshold Converged? Maximum Force 0.006178 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.064940 0.001800 NO RMS Displacement 0.015723 0.001200 NO Predicted change in Energy=-1.074046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.646529 0.855046 -0.086321 2 6 0 -5.254571 0.835455 -0.037105 3 6 0 -4.519598 2.035603 0.056895 4 6 0 -5.210960 3.257924 0.074711 5 6 0 -6.615566 3.268548 0.028055 6 6 0 -7.332494 2.076209 -0.045642 7 1 0 -2.649299 1.172880 -0.544167 8 1 0 -7.203675 -0.078092 -0.154317 9 1 0 -4.728821 -0.117503 -0.063341 10 6 0 -3.038085 1.927606 0.166363 11 6 0 -4.485558 4.572237 0.125032 12 1 0 -7.148728 4.218757 0.049064 13 1 0 -8.420164 2.091121 -0.075038 14 1 0 -4.245393 4.882770 1.161441 15 8 0 -3.279350 4.503010 -0.642860 16 16 0 -2.081955 3.475049 -0.129424 17 8 0 -1.629424 3.877443 1.206229 18 1 0 -5.042381 5.391824 -0.374908 19 1 0 -2.777195 1.556743 1.183256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392966 0.000000 3 C 2.436814 1.410453 0.000000 4 C 2.803679 2.425441 1.404410 0.000000 5 C 2.416410 2.788637 2.431886 1.405421 0.000000 6 C 1.401229 2.420188 2.815057 2.431428 1.393230 7 H 4.035900 2.675521 2.145597 3.360435 4.522227 8 H 1.088936 2.155763 3.422950 3.892605 3.402812 9 H 2.150345 1.088682 2.166586 3.412481 3.877306 10 C 3.772944 2.479315 1.489472 2.549418 3.823039 11 C 4.304878 3.818535 2.537777 1.502051 2.499188 12 H 3.403687 3.878401 3.417389 2.163055 1.089771 13 H 2.161895 3.405748 3.903192 3.418018 2.157206 14 H 4.852312 4.340013 3.066198 2.180235 3.083504 15 O 4.995525 4.209441 2.848853 2.407543 3.619994 16 S 5.263232 4.128132 2.837045 3.143165 4.541043 17 O 5.998076 4.892981 3.614754 3.806775 5.159502 18 H 4.820677 4.573798 3.424029 2.187259 2.673123 19 H 4.132306 2.854283 2.129311 3.169559 4.358654 6 7 8 9 10 6 C 0.000000 7 H 4.795503 0.000000 8 H 2.160883 4.739121 0.000000 9 H 3.404673 2.494133 2.476839 0.000000 10 C 4.302206 1.107076 4.634415 2.663423 0.000000 11 C 3.790030 3.921135 5.393677 4.699822 3.015122 12 H 2.152499 5.465726 4.302010 4.967065 4.707497 13 H 1.088170 5.862264 2.488295 4.301648 5.389972 14 H 4.343274 4.384050 5.923918 5.170737 3.343766 15 O 4.761723 3.390644 6.051900 4.877084 2.710306 16 S 5.434329 2.407046 6.233574 4.462813 1.842893 17 O 6.110371 3.379155 6.969191 5.213220 2.620594 18 H 4.043060 4.853347 5.885561 5.527031 4.038686 19 H 4.746661 1.774175 4.904642 2.857613 1.113407 11 12 13 14 15 11 C 0.000000 12 H 2.687600 0.000000 13 H 4.655866 2.481690 0.000000 14 H 1.108266 3.179254 5.172127 0.000000 15 O 1.431568 3.941021 5.706803 2.081576 0.000000 16 S 2.654407 5.124174 6.487766 2.885910 1.659540 17 O 3.131969 5.649624 7.137699 2.802852 2.555919 18 H 1.109826 2.447966 4.732227 1.804078 1.992503 19 H 3.623748 5.242425 5.806201 3.635731 3.502478 16 17 18 19 16 S 0.000000 17 O 1.466518 0.000000 18 H 3.535309 4.054827 0.000000 19 H 2.426188 2.589123 4.718770 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 -3.032537 -0.871754 -0.025393 2 6 0 -1.770839 -1.459560 -0.079754 3 6 0 -0.604132 -0.670339 -0.006946 4 6 0 -0.730864 0.724551 0.095952 5 6 0 -2.007610 1.309196 0.153550 6 6 0 -3.153552 0.518609 0.099865 7 1 0 0.710567 -2.185383 -0.768388 8 1 0 -3.926365 -1.491501 -0.077985 9 1 0 -1.684793 -2.540968 -0.171305 10 6 0 0.706180 -1.378576 -0.010325 11 6 0 0.471530 1.624167 0.129104 12 1 0 -2.101825 2.391410 0.240361 13 1 0 -4.139092 0.977053 0.151365 14 1 0 0.875614 1.751654 1.153173 15 8 0 1.498014 1.112300 -0.727466 16 16 0 2.194858 -0.341209 -0.332760 17 8 0 2.846697 -0.233187 0.976481 18 1 0 0.272997 2.625963 -0.305296 19 1 0 0.848436 -1.879547 0.973782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3610300 0.6946823 0.5747378 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 341.5830549046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000854 -0.000340 0.000205 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779497769702E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000158066 0.000470340 -0.000016882 2 6 -0.000142224 0.000406496 0.000034995 3 6 0.000813514 -0.000575135 0.000025797 4 6 -0.000876179 0.000132556 0.000267947 5 6 0.000265413 0.000008363 -0.000135533 6 6 0.000233717 -0.000541132 -0.000002533 7 1 0.000398512 0.000056994 0.000357092 8 1 0.000062610 -0.000076675 0.000035190 9 1 -0.000011447 -0.000011991 0.000044069 10 6 0.000466659 0.002501965 -0.000169659 11 6 -0.000473424 0.000055954 -0.000443272 12 1 -0.000019735 -0.000033866 -0.000038282 13 1 -0.000009481 0.000082575 -0.000046587 14 1 0.000155842 -0.000346707 0.000575032 15 8 -0.003733980 0.005033784 -0.002166478 16 16 0.002599780 -0.007401879 0.001546349 17 8 0.000370092 0.000219656 0.000525752 18 1 -0.000147329 -0.000115386 -0.000003431 19 1 0.000205726 0.000134088 -0.000389565 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401879 RMS 0.001445270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006236351 RMS 0.000736544 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= -1.31D-04 DEPred=-1.07D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.0149D+00 3.9572D-01 Trust test= 1.22D+00 RLast= 1.32D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00559 0.01550 0.01857 0.01888 0.02017 Eigenvalues --- 0.02042 0.02124 0.02154 0.02202 0.02292 Eigenvalues --- 0.03729 0.05655 0.07051 0.07217 0.07919 Eigenvalues --- 0.10364 0.11135 0.12050 0.12292 0.13011 Eigenvalues --- 0.15798 0.15990 0.16001 0.16020 0.16545 Eigenvalues --- 0.18429 0.21992 0.22065 0.22806 0.24115 Eigenvalues --- 0.24731 0.28561 0.33655 0.33685 0.33721 Eigenvalues --- 0.33765 0.36921 0.37235 0.37882 0.38753 Eigenvalues --- 0.39384 0.39951 0.40787 0.42511 0.44167 Eigenvalues --- 0.45505 0.46959 0.48457 0.55729 0.60137 Eigenvalues --- 0.90449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.16814800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28566 -0.28566 Iteration 1 RMS(Cart)= 0.01026055 RMS(Int)= 0.00005858 Iteration 2 RMS(Cart)= 0.00006190 RMS(Int)= 0.00002635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00012 0.00047 0.00074 0.00122 2.63354 R2 2.64794 -0.00051 0.00025 -0.00181 -0.00154 2.64640 R3 2.05779 0.00003 0.00019 0.00010 0.00028 2.05807 R4 2.66537 -0.00026 0.00017 -0.00118 -0.00101 2.66436 R5 2.05731 0.00000 0.00007 -0.00007 -0.00001 2.05730 R6 2.65395 0.00062 0.00062 0.00046 0.00106 2.65501 R7 2.81469 -0.00006 0.00040 -0.00178 -0.00137 2.81333 R8 2.65586 -0.00025 -0.00001 -0.00075 -0.00077 2.65509 R9 2.83847 0.00013 -0.00049 -0.00062 -0.00113 2.83733 R10 2.63282 -0.00001 0.00042 0.00107 0.00150 2.63432 R11 2.05937 -0.00002 0.00015 -0.00001 0.00014 2.05951 R12 2.05634 0.00001 0.00015 0.00000 0.00016 2.05650 R13 2.09207 -0.00013 -0.00004 0.00016 0.00012 2.09219 R14 3.48256 -0.00297 -0.00099 -0.00867 -0.00963 3.47293 R15 2.10403 -0.00035 -0.00043 -0.00097 -0.00139 2.10264 R16 2.09432 0.00047 0.00035 0.00157 0.00192 2.09624 R17 2.70527 0.00055 -0.00030 0.00173 0.00141 2.70668 R18 2.09727 -0.00001 -0.00047 -0.00112 -0.00159 2.09568 R19 3.13608 0.00624 0.00108 0.00727 0.00835 3.14443 R20 2.77132 0.00065 0.00040 0.00031 0.00071 2.77203 A1 2.09488 0.00007 0.00015 0.00008 0.00024 2.09512 A2 2.09604 -0.00013 -0.00050 -0.00155 -0.00206 2.09399 A3 2.09226 0.00006 0.00035 0.00147 0.00182 2.09408 A4 2.10726 0.00025 0.00009 0.00065 0.00072 2.10798 A5 2.08752 -0.00014 -0.00028 -0.00138 -0.00165 2.08587 A6 2.08837 -0.00011 0.00019 0.00073 0.00093 2.08930 A7 2.07704 -0.00039 -0.00050 -0.00076 -0.00127 2.07577 A8 2.05049 -0.00023 0.00102 0.00000 0.00106 2.05155 A9 2.15534 0.00061 -0.00048 0.00085 0.00032 2.15566 A10 2.09226 0.00005 0.00064 0.00049 0.00114 2.09341 A11 2.12263 -0.00015 -0.00160 0.00021 -0.00148 2.12115 A12 2.06821 0.00011 0.00097 -0.00068 0.00036 2.06857 A13 2.10548 0.00002 -0.00032 -0.00009 -0.00043 2.10505 A14 2.08853 0.00003 0.00047 0.00118 0.00166 2.09019 A15 2.08918 -0.00005 -0.00015 -0.00109 -0.00123 2.08795 A16 2.08916 0.00000 -0.00003 -0.00023 -0.00026 2.08890 A17 2.09495 0.00008 0.00048 0.00153 0.00201 2.09696 A18 2.09907 -0.00008 -0.00045 -0.00130 -0.00175 2.09732 A19 1.93004 0.00011 0.00121 -0.00003 0.00119 1.93123 A20 2.03015 0.00071 -0.00090 0.00273 0.00179 2.03194 A21 1.90111 0.00005 0.00140 0.00259 0.00399 1.90510 A22 1.86212 -0.00044 -0.00080 -0.00110 -0.00189 1.86023 A23 1.85127 -0.00012 -0.00043 -0.00506 -0.00550 1.84577 A24 1.88043 -0.00039 -0.00052 0.00006 -0.00046 1.87997 A25 1.96185 -0.00061 -0.00081 -0.00559 -0.00639 1.95545 A26 1.92477 -0.00011 -0.00324 0.00310 -0.00027 1.92450 A27 1.97011 0.00021 0.00256 0.00128 0.00387 1.97398 A28 1.90983 0.00038 0.00103 -0.00274 -0.00171 1.90812 A29 1.89976 0.00027 0.00234 0.00623 0.00856 1.90832 A30 1.78935 -0.00008 -0.00190 -0.00197 -0.00381 1.78554 A31 2.06229 -0.00086 -0.00508 0.00234 -0.00287 2.05942 A32 1.76750 -0.00012 -0.00070 0.00446 0.00371 1.77120 A33 1.81761 0.00000 -0.00056 -0.00004 -0.00061 1.81700 A34 1.91183 0.00001 0.00009 -0.00195 -0.00186 1.90997 D1 0.00258 -0.00002 0.00039 0.00046 0.00084 0.00343 D2 3.13542 -0.00005 0.00004 0.00086 0.00091 3.13633 D3 -3.13675 0.00001 0.00035 0.00017 0.00052 -3.13623 D4 -0.00391 -0.00002 0.00001 0.00057 0.00058 -0.00333 D5 0.01327 -0.00001 -0.00052 -0.00360 -0.00412 0.00915 D6 -3.13197 -0.00001 -0.00074 -0.00334 -0.00408 -3.13605 D7 -3.13058 -0.00004 -0.00049 -0.00332 -0.00381 -3.13438 D8 0.00736 -0.00004 -0.00071 -0.00305 -0.00376 0.00360 D9 -0.02102 0.00003 0.00045 0.00473 0.00518 -0.01584 D10 3.09477 -0.00007 0.00167 0.00839 0.01007 3.10484 D11 3.12933 0.00006 0.00079 0.00434 0.00513 3.13446 D12 -0.03806 -0.00004 0.00202 0.00799 0.01002 -0.02805 D13 0.02364 0.00000 -0.00113 -0.00677 -0.00790 0.01574 D14 -3.10390 -0.00006 -0.00150 -0.00877 -0.01026 -3.11416 D15 -3.09051 0.00012 -0.00246 -0.01064 -0.01310 -3.10361 D16 0.06514 0.00006 -0.00283 -0.01264 -0.01547 0.04968 D17 0.75978 0.00000 -0.00242 -0.00047 -0.00289 0.75689 D18 2.88688 0.00002 -0.00318 0.00006 -0.00312 2.88375 D19 -1.26812 0.00005 -0.00340 0.00415 0.00075 -1.26737 D20 -2.40887 -0.00012 -0.00113 0.00333 0.00221 -2.40666 D21 -0.28178 -0.00010 -0.00190 0.00386 0.00198 -0.27980 D22 1.84641 -0.00007 -0.00211 0.00795 0.00585 1.85226 D23 -0.00812 -0.00004 0.00100 0.00370 0.00471 -0.00341 D24 3.13419 0.00000 0.00078 0.00401 0.00480 3.13899 D25 3.11985 0.00001 0.00134 0.00564 0.00699 3.12684 D26 -0.02102 0.00006 0.00112 0.00596 0.00708 -0.01394 D27 -1.50627 0.00037 0.01203 0.01107 0.02310 -1.48317 D28 0.63007 0.00036 0.01042 0.00587 0.01627 0.64634 D29 2.61985 0.00032 0.00758 0.00613 0.01368 2.63353 D30 1.64919 0.00031 0.01167 0.00909 0.02076 1.66996 D31 -2.49766 0.00030 0.01006 0.00389 0.01394 -2.48372 D32 -0.50788 0.00026 0.00722 0.00415 0.01135 -0.49653 D33 -0.01052 0.00004 -0.00018 0.00153 0.00136 -0.00916 D34 3.13473 0.00004 0.00005 0.00126 0.00130 3.13604 D35 3.13035 0.00000 0.00004 0.00122 0.00127 3.13162 D36 -0.00758 0.00000 0.00027 0.00095 0.00122 -0.00636 D37 -0.12707 0.00010 -0.00067 0.00926 0.00860 -0.11847 D38 1.85732 0.00006 -0.00101 0.00875 0.00773 1.86505 D39 2.03546 0.00038 -0.00034 0.01022 0.00989 2.04535 D40 -2.26333 0.00034 -0.00069 0.00971 0.00902 -2.25431 D41 -2.26612 -0.00015 -0.00147 0.00391 0.00246 -2.26366 D42 -0.28173 -0.00019 -0.00181 0.00340 0.00159 -0.28014 D43 -1.13809 0.00068 -0.01251 0.01353 0.00106 -1.13703 D44 1.02855 0.00010 -0.01503 0.00669 -0.00835 1.02020 D45 3.04299 0.00053 -0.01287 0.01167 -0.00120 3.04179 D46 0.84347 -0.00043 0.00742 -0.01847 -0.01109 0.83239 D47 -1.06900 -0.00038 0.00832 -0.01976 -0.01144 -1.08044 Item Value Threshold Converged? Maximum Force 0.006236 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.035512 0.001800 NO RMS Displacement 0.010257 0.001200 NO Predicted change in Energy=-7.219590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.647183 0.855446 -0.083408 2 6 0 -5.254797 0.836703 -0.028073 3 6 0 -4.520087 2.036713 0.061626 4 6 0 -5.213275 3.258702 0.075206 5 6 0 -6.617126 3.269291 0.019113 6 6 0 -7.333615 2.075741 -0.054290 7 1 0 -2.650963 1.174085 -0.544165 8 1 0 -7.201858 -0.079612 -0.147511 9 1 0 -4.730161 -0.117049 -0.046313 10 6 0 -3.038692 1.930907 0.164809 11 6 0 -4.488218 4.572170 0.133936 12 1 0 -7.151888 4.218826 0.032287 13 1 0 -8.421084 2.092143 -0.092202 14 1 0 -4.239179 4.863978 1.174768 15 8 0 -3.285651 4.510137 -0.641632 16 16 0 -2.085532 3.472308 -0.140247 17 8 0 -1.618415 3.873234 1.191233 18 1 0 -5.043174 5.397813 -0.356153 19 1 0 -2.768847 1.561095 1.178937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393611 0.000000 3 C 2.437409 1.409918 0.000000 4 C 2.803014 2.424555 1.404973 0.000000 5 C 2.416208 2.788485 2.432823 1.405012 0.000000 6 C 1.400413 2.420204 2.816185 2.431462 1.394025 7 H 4.035295 2.675842 2.145865 3.360758 4.520799 8 H 1.089086 2.155214 3.422640 3.892095 3.403649 9 H 2.149906 1.088678 2.166673 3.412310 3.877140 10 C 3.773518 2.479034 1.488749 2.549486 3.823309 11 C 4.303766 3.816753 2.536688 1.501451 2.498586 12 H 3.403004 3.878318 3.418896 2.163771 1.089844 13 H 2.162457 3.406701 3.904422 3.417444 2.156926 14 H 4.842501 4.324032 3.051462 2.175963 3.087588 15 O 4.996827 4.212850 2.852408 2.407422 3.615939 16 S 5.259264 4.123498 2.833504 3.142424 4.538939 17 O 6.001689 4.891882 3.615042 3.813946 5.169694 18 H 4.824969 4.577787 3.427120 2.188790 2.673716 19 H 4.139197 2.856846 2.131066 3.174165 4.367194 6 7 8 9 10 6 C 0.000000 7 H 4.793766 0.000000 8 H 2.161388 4.737060 0.000000 9 H 3.403875 2.497589 2.474051 0.000000 10 C 4.302947 1.107140 4.633755 2.664539 0.000000 11 C 3.789970 3.922029 5.392785 4.698915 3.013030 12 H 2.152517 5.464529 4.302487 4.966966 4.708558 13 H 1.088253 5.860153 2.491202 4.301807 5.390937 14 H 4.342855 4.369493 5.913119 5.151964 3.326273 15 O 4.759965 3.397289 6.053646 4.883837 2.713625 16 S 5.431406 2.400977 6.228402 4.459414 1.837795 17 O 6.119299 3.370930 6.970801 5.209304 2.615983 18 H 4.046406 4.857767 5.891148 5.532420 4.038414 19 H 4.756346 1.769959 4.909478 2.857299 1.112670 11 12 13 14 15 11 C 0.000000 12 H 2.688927 0.000000 13 H 4.655009 2.479745 0.000000 14 H 1.109281 3.194584 5.174613 0.000000 15 O 1.432314 3.935330 5.702740 2.081761 0.000000 16 S 2.656647 5.123966 6.484319 2.881702 1.663960 17 O 3.137221 5.664091 7.148133 2.801829 2.558264 18 H 1.108986 2.446952 4.733645 1.809726 1.989562 19 H 3.621442 5.252561 5.817697 3.615374 3.504056 16 17 18 19 16 S 0.000000 17 O 1.466895 0.000000 18 H 3.535793 4.055579 0.000000 19 H 2.420724 2.582564 4.716935 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 -3.031220 -0.874532 -0.025204 2 6 0 -1.767864 -1.460880 -0.072965 3 6 0 -0.602477 -0.670533 -0.001608 4 6 0 -0.732599 0.724743 0.099499 5 6 0 -2.009776 1.308361 0.147103 6 6 0 -3.155031 0.515561 0.090844 7 1 0 0.713199 -2.182236 -0.768738 8 1 0 -3.922756 -1.497954 -0.076343 9 1 0 -1.681651 -2.542780 -0.158290 10 6 0 0.708909 -1.375201 -0.010824 11 6 0 0.468759 1.624245 0.144094 12 1 0 -2.107216 2.390822 0.227995 13 1 0 -4.140712 0.974809 0.133487 14 1 0 0.872134 1.729344 1.172075 15 8 0 1.495951 1.123279 -0.719291 16 16 0 2.191375 -0.339724 -0.338807 17 8 0 2.853970 -0.240469 0.966143 18 1 0 0.274593 2.630830 -0.278916 19 1 0 0.858838 -1.880308 0.969187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3617353 0.6949391 0.5744646 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 341.5762536527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001276 -0.000209 -0.000391 Ang= -0.15 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) = -0.780547655612E-01 A.U. after 16 cycles NFock= 15 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 0.000194308 0.000128412 0.000004027 2 6 -0.000340762 0.000200172 0.000019088 3 6 0.000034354 -0.000560107 -0.000211608 4 6 -0.001096363 -0.000027495 0.000047903 5 6 0.000095493 -0.000456979 -0.000081929 6 6 0.000238632 0.000072595 0.000023733 7 1 0.000182651 -0.000250091 0.000033201 8 1 -0.000035893 0.000052552 0.000007197 9 1 0.000081609 0.000013841 -0.000001549 10 6 0.000302564 0.001514074 -0.000188252 11 6 0.000929932 -0.000101619 -0.000277726 12 1 0.000128918 -0.000032086 -0.000001359 13 1 0.000031598 -0.000066336 -0.000013767 14 1 -0.000152130 0.000205920 0.000079898 15 8 -0.002874345 0.003636096 -0.001318732 16 16 0.002628997 -0.004680366 0.000946837 17 8 0.000274045 0.000281189 0.000299103 18 1 -0.000570688 0.000110866 0.000349899 19 1 -0.000052919 -0.000040638 0.000284037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680366 RMS 0.001020517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004649206 RMS 0.000519067 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= -1.05D-04 DEPred=-7.22D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 3.0149D+00 1.8830D-01 Trust test= 1.45D+00 RLast= 6.28D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.01358 0.01854 0.01885 0.02017 Eigenvalues --- 0.02038 0.02124 0.02153 0.02200 0.02291 Eigenvalues --- 0.03215 0.05662 0.07117 0.07247 0.08618 Eigenvalues --- 0.10496 0.10584 0.12238 0.12454 0.13024 Eigenvalues --- 0.15933 0.15991 0.16001 0.16046 0.16417 Eigenvalues --- 0.18204 0.21999 0.22157 0.22876 0.24157 Eigenvalues --- 0.24787 0.30312 0.33658 0.33685 0.33720 Eigenvalues --- 0.33782 0.36802 0.37239 0.37898 0.39051 Eigenvalues --- 0.39547 0.39974 0.40823 0.42603 0.44575 Eigenvalues --- 0.45638 0.46891 0.48455 0.57271 0.59941 Eigenvalues --- 0.69295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.21530856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88114 -0.94903 0.06789 Iteration 1 RMS(Cart)= 0.01091204 RMS(Int)= 0.00006459 Iteration 2 RMS(Cart)= 0.00007520 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00033 0.00096 -0.00030 0.00067 2.63421 R2 2.64640 -0.00028 -0.00142 0.00036 -0.00106 2.64534 R3 2.05807 -0.00003 0.00021 0.00003 0.00023 2.05831 R4 2.66436 -0.00018 -0.00093 0.00019 -0.00074 2.66361 R5 2.05730 0.00003 -0.00002 0.00028 0.00025 2.05756 R6 2.65501 0.00039 0.00079 0.00026 0.00102 2.65604 R7 2.81333 0.00020 -0.00130 -0.00014 -0.00145 2.81188 R8 2.65509 -0.00033 -0.00068 -0.00058 -0.00126 2.65382 R9 2.83733 0.00073 -0.00088 0.00144 0.00055 2.83788 R10 2.63432 -0.00026 0.00122 -0.00029 0.00094 2.63526 R11 2.05951 -0.00009 0.00009 -0.00016 -0.00008 2.05943 R12 2.05650 -0.00003 0.00010 0.00002 0.00012 2.05662 R13 2.09219 0.00021 0.00012 0.00062 0.00073 2.09292 R14 3.47293 -0.00109 -0.00825 0.00187 -0.00638 3.46655 R15 2.10264 0.00026 -0.00113 0.00072 -0.00040 2.10224 R16 2.09624 0.00009 0.00161 0.00003 0.00164 2.09787 R17 2.70668 0.00034 0.00131 -0.00076 0.00056 2.70725 R18 2.09568 0.00021 -0.00129 0.00061 -0.00068 2.09500 R19 3.14443 0.00465 0.00710 0.00694 0.01406 3.15849 R20 2.77203 0.00044 0.00053 0.00010 0.00063 2.77266 A1 2.09512 0.00000 0.00017 -0.00022 -0.00005 2.09507 A2 2.09399 0.00006 -0.00169 0.00060 -0.00109 2.09289 A3 2.09408 -0.00006 0.00152 -0.00038 0.00114 2.09522 A4 2.10798 0.00009 0.00062 -0.00014 0.00046 2.10845 A5 2.08587 0.00004 -0.00139 0.00073 -0.00065 2.08521 A6 2.08930 -0.00012 0.00077 -0.00059 0.00019 2.08949 A7 2.07577 -0.00009 -0.00100 0.00029 -0.00071 2.07506 A8 2.05155 -0.00022 0.00069 0.00083 0.00156 2.05311 A9 2.15566 0.00030 0.00039 -0.00115 -0.00080 2.15486 A10 2.09341 -0.00017 0.00086 -0.00034 0.00051 2.09392 A11 2.12115 -0.00004 -0.00092 -0.00150 -0.00247 2.11868 A12 2.06857 0.00021 0.00009 0.00186 0.00198 2.07056 A13 2.10505 0.00013 -0.00030 0.00024 -0.00008 2.10496 A14 2.09019 -0.00016 0.00135 -0.00085 0.00051 2.09071 A15 2.08795 0.00004 -0.00105 0.00061 -0.00043 2.08752 A16 2.08890 0.00005 -0.00022 0.00017 -0.00005 2.08885 A17 2.09696 -0.00009 0.00166 -0.00055 0.00111 2.09806 A18 2.09732 0.00004 -0.00144 0.00038 -0.00105 2.09627 A19 1.93123 -0.00012 0.00076 -0.00011 0.00065 1.93188 A20 2.03194 0.00061 0.00179 0.00065 0.00238 2.03432 A21 1.90510 -0.00024 0.00319 0.00030 0.00350 1.90861 A22 1.86023 -0.00021 -0.00148 -0.00089 -0.00235 1.85788 A23 1.84577 0.00002 -0.00474 0.00000 -0.00475 1.84102 A24 1.87997 -0.00011 -0.00028 -0.00002 -0.00031 1.87966 A25 1.95545 -0.00008 -0.00544 0.00061 -0.00483 1.95062 A26 1.92450 -0.00008 0.00053 -0.00007 0.00043 1.92494 A27 1.97398 -0.00018 0.00280 -0.00234 0.00047 1.97445 A28 1.90812 0.00026 -0.00175 0.00195 0.00018 1.90831 A29 1.90832 -0.00018 0.00699 -0.00297 0.00402 1.91234 A30 1.78554 0.00031 -0.00290 0.00313 0.00024 1.78579 A31 2.05942 -0.00052 -0.00132 -0.00527 -0.00664 2.05277 A32 1.77120 -0.00034 0.00343 -0.00037 0.00304 1.77425 A33 1.81700 0.00027 -0.00040 0.00082 0.00043 1.81743 A34 1.90997 -0.00010 -0.00166 -0.00165 -0.00332 1.90665 D1 0.00343 -0.00003 0.00065 -0.00028 0.00037 0.00379 D2 3.13633 -0.00005 0.00079 -0.00023 0.00055 3.13688 D3 -3.13623 0.00000 0.00038 -0.00003 0.00035 -3.13588 D4 -0.00333 -0.00002 0.00051 0.00002 0.00054 -0.00279 D5 0.00915 0.00002 -0.00351 0.00027 -0.00324 0.00591 D6 -3.13605 0.00002 -0.00342 0.00001 -0.00341 -3.13947 D7 -3.13438 -0.00002 -0.00324 0.00001 -0.00322 -3.13761 D8 0.00360 -0.00001 -0.00315 -0.00025 -0.00340 0.00020 D9 -0.01584 0.00001 0.00446 0.00033 0.00479 -0.01105 D10 3.10484 -0.00013 0.00847 -0.00129 0.00719 3.11203 D11 3.13446 0.00002 0.00433 0.00028 0.00460 3.13907 D12 -0.02805 -0.00011 0.00835 -0.00134 0.00701 -0.02104 D13 0.01574 0.00004 -0.00669 -0.00037 -0.00706 0.00867 D14 -3.11416 -0.00003 -0.00869 -0.00213 -0.01080 -3.12497 D15 -3.10361 0.00018 -0.01096 0.00132 -0.00965 -3.11326 D16 0.04968 0.00012 -0.01296 -0.00043 -0.01339 0.03629 D17 0.75689 -0.00009 -0.00197 -0.00322 -0.00518 0.75170 D18 2.88375 -0.00001 -0.00200 -0.00402 -0.00602 2.87774 D19 -1.26737 0.00009 0.00146 -0.00334 -0.00186 -1.26923 D20 -2.40666 -0.00023 0.00222 -0.00490 -0.00266 -2.40932 D21 -0.27980 -0.00016 0.00220 -0.00570 -0.00349 -0.28328 D22 1.85226 -0.00005 0.00566 -0.00501 0.00066 1.85293 D23 -0.00341 -0.00005 0.00391 0.00037 0.00429 0.00087 D24 3.13899 -0.00003 0.00404 -0.00033 0.00371 -3.14048 D25 3.12684 0.00001 0.00584 0.00206 0.00790 3.13473 D26 -0.01394 0.00003 0.00597 0.00135 0.00732 -0.00662 D27 -1.48317 0.00005 0.01749 0.00630 0.02378 -1.45938 D28 0.64634 0.00026 0.01186 0.00917 0.02101 0.66735 D29 2.63353 0.00049 0.01025 0.01161 0.02186 2.65539 D30 1.66996 -0.00001 0.01552 0.00458 0.02010 1.69006 D31 -2.48372 0.00020 0.00989 0.00745 0.01733 -2.46639 D32 -0.49653 0.00043 0.00828 0.00990 0.01818 -0.47835 D33 -0.00916 0.00003 0.00124 -0.00032 0.00092 -0.00825 D34 3.13604 0.00003 0.00114 -0.00005 0.00109 3.13712 D35 3.13162 0.00000 0.00111 0.00039 0.00149 3.13311 D36 -0.00636 0.00000 0.00101 0.00065 0.00166 -0.00470 D37 -0.11847 0.00014 0.00774 0.00460 0.01237 -0.10610 D38 1.86505 0.00001 0.00705 0.00295 0.01002 1.87508 D39 2.04535 0.00024 0.00879 0.00419 0.01300 2.05835 D40 -2.25431 0.00010 0.00811 0.00255 0.01065 -2.24366 D41 -2.26366 0.00011 0.00252 0.00377 0.00631 -2.25735 D42 -0.28014 -0.00002 0.00183 0.00212 0.00396 -0.27618 D43 -1.13703 0.00030 0.00390 -0.00710 -0.00319 -1.14022 D44 1.02020 0.00032 -0.00378 -0.00506 -0.00884 1.01136 D45 3.04179 0.00038 0.00200 -0.00608 -0.00408 3.03772 D46 0.83239 -0.00021 -0.01153 0.00002 -0.01151 0.82088 D47 -1.08044 -0.00033 -0.01206 -0.00017 -0.01221 -1.09264 Item Value Threshold Converged? Maximum Force 0.004649 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.047925 0.001800 NO RMS Displacement 0.010910 0.001200 NO Predicted change in Energy=-5.360431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.648235 0.855322 -0.081968 2 6 0 -5.255730 0.837150 -0.020802 3 6 0 -4.521237 2.037113 0.065031 4 6 0 -5.215568 3.259111 0.074629 5 6 0 -6.618381 3.269506 0.009925 6 6 0 -7.334621 2.075203 -0.063094 7 1 0 -2.652323 1.172573 -0.539005 8 1 0 -7.201544 -0.080917 -0.142653 9 1 0 -4.731420 -0.117047 -0.031653 10 6 0 -3.040224 1.934105 0.165421 11 6 0 -4.488555 4.571365 0.143022 12 1 0 -7.153658 4.218773 0.016519 13 1 0 -8.421841 2.092570 -0.108718 14 1 0 -4.229460 4.844422 1.187405 15 8 0 -3.292705 4.518409 -0.644071 16 16 0 -2.087838 3.469237 -0.153041 17 8 0 -1.605589 3.873091 1.172514 18 1 0 -5.046894 5.403718 -0.330792 19 1 0 -2.763919 1.568925 1.179255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393965 0.000000 3 C 2.437695 1.409524 0.000000 4 C 2.802723 2.424173 1.405514 0.000000 5 C 2.416117 2.788210 2.433073 1.404343 0.000000 6 C 1.399854 2.419990 2.816558 2.431253 1.394522 7 H 4.034457 2.675588 2.145957 3.361610 4.519742 8 H 1.089210 2.154968 3.422460 3.891928 3.404217 9 H 2.149933 1.088812 2.166547 3.412351 3.876995 10 C 3.773952 2.479205 1.487981 2.548727 3.822392 11 C 4.303929 3.815724 2.535662 1.501744 2.499742 12 H 3.402640 3.878001 3.419303 2.163451 1.089804 13 H 2.162678 3.407061 3.904865 3.416814 2.156785 14 H 4.834739 4.309434 3.037407 2.173451 3.094150 15 O 4.999374 4.218246 2.858137 2.408270 3.612145 16 S 5.256883 4.120790 2.831955 3.143037 4.537870 17 O 6.009071 4.895352 3.619163 3.822862 5.181121 18 H 4.828469 4.581839 3.430310 2.189100 2.672176 19 H 4.145819 2.860901 2.132805 3.176084 4.372205 6 7 8 9 10 6 C 0.000000 7 H 4.792197 0.000000 8 H 2.161687 4.735372 0.000000 9 H 3.403469 2.498633 2.472881 0.000000 10 C 4.302787 1.107527 4.633768 2.665746 0.000000 11 C 3.791226 3.922843 5.393111 4.697946 3.008871 12 H 2.152668 5.463512 4.302902 4.966779 4.707677 13 H 1.088315 5.858232 2.492854 4.302040 5.390924 14 H 4.344462 4.353198 5.904346 5.133638 3.305855 15 O 4.758558 3.408188 6.056752 4.892076 2.719862 16 S 5.429563 2.396306 6.225247 4.456982 1.834418 17 O 6.130330 3.364186 6.977002 5.209802 2.613825 18 H 4.047762 4.866201 5.895689 5.537856 4.038709 19 H 4.763514 1.766909 4.915479 2.860045 1.112456 11 12 13 14 15 11 C 0.000000 12 H 2.691300 0.000000 13 H 4.656021 2.478852 0.000000 14 H 1.110147 3.211440 5.179641 0.000000 15 O 1.432613 3.928502 5.699064 2.082811 0.000000 16 S 2.658154 5.123777 6.482034 2.876538 1.671399 17 O 3.139894 5.677754 7.160524 2.797929 2.561792 18 H 1.108627 2.441962 4.733211 1.812714 1.989748 19 H 3.614248 5.257704 5.826247 3.588419 3.507647 16 17 18 19 16 S 0.000000 17 O 1.467228 0.000000 18 H 3.539748 4.055284 0.000000 19 H 2.417289 2.578945 4.711459 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 -3.031224 -0.876264 -0.025895 2 6 0 -1.766892 -1.461861 -0.066889 3 6 0 -0.602378 -0.670849 0.003575 4 6 0 -0.734506 0.724920 0.102779 5 6 0 -2.011599 1.307818 0.140747 6 6 0 -3.156486 0.513801 0.081909 7 1 0 0.714203 -2.182545 -0.762270 8 1 0 -3.921470 -1.501823 -0.076047 9 1 0 -1.680167 -2.544296 -0.146398 10 6 0 0.709973 -1.372062 -0.007476 11 6 0 0.468195 1.622400 0.159994 12 1 0 -2.110558 2.390462 0.216654 13 1 0 -4.142218 0.973789 0.116143 14 1 0 0.871692 1.704678 1.190938 15 8 0 1.493852 1.134909 -0.713368 16 16 0 2.188484 -0.340046 -0.345172 17 8 0 2.863783 -0.245664 0.953990 18 1 0 0.274746 2.636093 -0.245047 19 1 0 0.866445 -1.877012 0.971350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3624872 0.6946789 0.5738781 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 341.5218868694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001071 -0.000268 -0.000219 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) = -0.781278160737E-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 0.000335725 -0.000078329 0.000037396 2 6 -0.000222483 0.000019781 -0.000049734 3 6 -0.000634193 -0.000396670 -0.000296692 4 6 -0.000589755 -0.000092020 0.000037589 5 6 -0.000124171 -0.000569011 -0.000010187 6 6 0.000164019 0.000380198 -0.000025580 7 1 -0.000015920 -0.000395363 -0.000125844 8 1 -0.000077410 0.000143417 -0.000017470 9 1 0.000070562 0.000066639 -0.000041050 10 6 0.000539062 0.000715083 -0.000228711 11 6 0.001365719 -0.000301705 -0.000233834 12 1 0.000131897 0.000003865 0.000009287 13 1 0.000054108 -0.000144289 0.000024690 14 1 -0.000295363 0.000526207 -0.000346018 15 8 -0.001585957 0.001594451 -0.000052712 16 16 0.001658129 -0.001860999 0.000204665 17 8 0.000093289 0.000228715 -0.000031032 18 1 -0.000549753 0.000232982 0.000490356 19 1 -0.000317504 -0.000072950 0.000654883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860999 RMS 0.000558811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184533 RMS 0.000295530 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= -7.31D-05 DEPred=-5.36D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.0149D+00 2.0762D-01 Trust test= 1.36D+00 RLast= 6.92D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.01294 0.01851 0.01883 0.02017 Eigenvalues --- 0.02034 0.02124 0.02153 0.02198 0.02291 Eigenvalues --- 0.02753 0.05693 0.06971 0.07194 0.08429 Eigenvalues --- 0.10407 0.11442 0.12233 0.12692 0.13334 Eigenvalues --- 0.15839 0.16001 0.16008 0.16106 0.16201 Eigenvalues --- 0.18962 0.21999 0.22161 0.22815 0.24173 Eigenvalues --- 0.24839 0.30785 0.33657 0.33686 0.33721 Eigenvalues --- 0.33849 0.37061 0.37275 0.38009 0.39122 Eigenvalues --- 0.39809 0.40303 0.40461 0.42341 0.44855 Eigenvalues --- 0.46540 0.46988 0.48450 0.55687 0.56959 Eigenvalues --- 0.61067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.63686647D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23220 -1.99476 0.62913 0.13343 Iteration 1 RMS(Cart)= 0.00729546 RMS(Int)= 0.00003744 Iteration 2 RMS(Cart)= 0.00003761 RMS(Int)= 0.00001836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 -0.00034 -0.00032 0.00011 -0.00022 2.63399 R2 2.64534 -0.00009 -0.00024 -0.00003 -0.00029 2.64505 R3 2.05831 -0.00008 -0.00001 -0.00014 -0.00015 2.05816 R4 2.66361 -0.00017 -0.00023 -0.00036 -0.00059 2.66303 R5 2.05756 -0.00002 0.00029 -0.00028 0.00001 2.05756 R6 2.65604 0.00008 0.00016 0.00016 0.00034 2.65638 R7 2.81188 0.00038 -0.00093 0.00108 0.00014 2.81201 R8 2.65382 -0.00015 -0.00096 0.00034 -0.00061 2.65321 R9 2.83788 0.00068 0.00178 -0.00020 0.00160 2.83949 R10 2.63526 -0.00033 -0.00019 0.00002 -0.00016 2.63510 R11 2.05943 -0.00006 -0.00027 0.00020 -0.00007 2.05936 R12 2.05662 -0.00006 -0.00005 -0.00002 -0.00007 2.05655 R13 2.09292 0.00035 0.00083 0.00065 0.00148 2.09440 R14 3.46655 0.00004 -0.00005 -0.00248 -0.00256 3.46399 R15 2.10224 0.00054 0.00076 0.00069 0.00146 2.10370 R16 2.09787 -0.00027 0.00039 -0.00075 -0.00035 2.09752 R17 2.70725 -0.00009 -0.00024 -0.00122 -0.00144 2.70581 R18 2.09500 0.00024 0.00059 -0.00026 0.00034 2.09534 R19 3.15849 0.00218 0.01045 0.00133 0.01177 3.17026 R20 2.77266 0.00007 0.00005 -0.00012 -0.00007 2.77259 A1 2.09507 -0.00001 -0.00032 0.00027 -0.00004 2.09503 A2 2.09289 0.00015 0.00046 0.00010 0.00056 2.09345 A3 2.09522 -0.00014 -0.00014 -0.00038 -0.00052 2.09470 A4 2.10845 -0.00005 -0.00002 -0.00034 -0.00035 2.10810 A5 2.08521 0.00012 0.00059 -0.00001 0.00057 2.08578 A6 2.08949 -0.00007 -0.00056 0.00035 -0.00021 2.08928 A7 2.07506 0.00014 0.00033 0.00032 0.00066 2.07572 A8 2.05311 -0.00018 0.00064 0.00029 0.00089 2.05400 A9 2.15486 0.00004 -0.00101 -0.00059 -0.00156 2.15330 A10 2.09392 -0.00024 -0.00054 -0.00007 -0.00061 2.09331 A11 2.11868 0.00005 -0.00116 -0.00057 -0.00167 2.11702 A12 2.07056 0.00019 0.00172 0.00062 0.00228 2.07284 A13 2.10496 0.00010 0.00038 -0.00023 0.00016 2.10513 A14 2.09071 -0.00017 -0.00086 0.00029 -0.00057 2.09013 A15 2.08752 0.00007 0.00048 -0.00006 0.00041 2.08793 A16 2.08885 0.00006 0.00015 0.00004 0.00019 2.08904 A17 2.09806 -0.00017 -0.00040 -0.00022 -0.00062 2.09744 A18 2.09627 0.00012 0.00025 0.00018 0.00043 2.09670 A19 1.93188 -0.00024 -0.00067 -0.00094 -0.00161 1.93027 A20 2.03432 0.00032 0.00199 0.00006 0.00205 2.03637 A21 1.90861 -0.00040 0.00062 -0.00149 -0.00087 1.90774 A22 1.85788 0.00002 -0.00107 0.00069 -0.00038 1.85750 A23 1.84102 0.00012 -0.00146 0.00003 -0.00143 1.83959 A24 1.87966 0.00018 0.00021 0.00176 0.00198 1.88164 A25 1.95062 0.00033 -0.00070 0.00194 0.00123 1.95186 A26 1.92494 -0.00012 0.00225 -0.00096 0.00140 1.92634 A27 1.97445 -0.00026 -0.00357 0.00085 -0.00275 1.97171 A28 1.90831 0.00008 0.00105 0.00005 0.00111 1.90942 A29 1.91234 -0.00045 -0.00267 -0.00213 -0.00481 1.90752 A30 1.78579 0.00043 0.00409 0.00003 0.00408 1.78987 A31 2.05277 0.00002 -0.00362 0.00016 -0.00342 2.04936 A32 1.77425 -0.00038 0.00125 -0.00012 0.00112 1.77537 A33 1.81743 0.00038 0.00126 0.00096 0.00223 1.81967 A34 1.90665 -0.00022 -0.00272 -0.00212 -0.00484 1.90181 D1 0.00379 -0.00002 -0.00037 0.00046 0.00009 0.00389 D2 3.13688 -0.00002 -0.00003 0.00096 0.00094 3.13782 D3 -3.13588 -0.00001 -0.00013 -0.00018 -0.00031 -3.13619 D4 -0.00279 -0.00001 0.00021 0.00033 0.00054 -0.00225 D5 0.00591 0.00002 -0.00061 -0.00047 -0.00108 0.00483 D6 -3.13947 0.00003 -0.00075 -0.00018 -0.00093 -3.14040 D7 -3.13761 0.00001 -0.00084 0.00017 -0.00068 -3.13828 D8 0.00020 0.00001 -0.00098 0.00045 -0.00053 -0.00032 D9 -0.01105 -0.00001 0.00174 -0.00028 0.00146 -0.00959 D10 3.11203 -0.00009 0.00040 0.00091 0.00132 3.11334 D11 3.13907 -0.00001 0.00139 -0.00078 0.00061 3.13967 D12 -0.02104 -0.00009 0.00005 0.00041 0.00046 -0.02058 D13 0.00867 0.00004 -0.00215 0.00012 -0.00203 0.00665 D14 -3.12497 0.00002 -0.00479 0.00268 -0.00211 -3.12708 D15 -3.11326 0.00013 -0.00075 -0.00115 -0.00191 -3.11516 D16 0.03629 0.00011 -0.00338 0.00140 -0.00199 0.03430 D17 0.75170 -0.00017 -0.00306 -0.00666 -0.00971 0.74199 D18 2.87774 -0.00009 -0.00355 -0.00646 -0.01001 2.86773 D19 -1.26923 0.00005 -0.00128 -0.00528 -0.00656 -1.27579 D20 -2.40932 -0.00026 -0.00443 -0.00540 -0.00984 -2.41915 D21 -0.28328 -0.00018 -0.00492 -0.00520 -0.01013 -0.29341 D22 1.85293 -0.00003 -0.00266 -0.00402 -0.00668 1.84625 D23 0.00087 -0.00004 0.00122 -0.00014 0.00108 0.00195 D24 -3.14048 -0.00002 0.00055 0.00110 0.00165 -3.13884 D25 3.13473 -0.00003 0.00378 -0.00263 0.00114 3.13587 D26 -0.00662 -0.00001 0.00310 -0.00139 0.00171 -0.00491 D27 -1.45938 -0.00016 0.00607 0.00142 0.00750 -1.45188 D28 0.66735 0.00008 0.00861 0.00215 0.01076 0.67811 D29 2.65539 0.00038 0.01296 0.00208 0.01507 2.67046 D30 1.69006 -0.00017 0.00348 0.00395 0.00743 1.69749 D31 -2.46639 0.00006 0.00602 0.00467 0.01069 -2.45571 D32 -0.47835 0.00037 0.01038 0.00461 0.01499 -0.46336 D33 -0.00825 0.00001 0.00018 0.00032 0.00050 -0.00775 D34 3.13712 0.00001 0.00032 0.00003 0.00035 3.13748 D35 3.13311 -0.00001 0.00085 -0.00092 -0.00007 3.13304 D36 -0.00470 -0.00001 0.00099 -0.00121 -0.00022 -0.00492 D37 -0.10610 0.00023 0.00900 0.00499 0.01400 -0.09210 D38 1.87508 -0.00002 0.00693 0.00297 0.00990 1.88498 D39 2.05835 0.00015 0.00864 0.00435 0.01300 2.07135 D40 -2.24366 -0.00010 0.00657 0.00233 0.00890 -2.23476 D41 -2.25735 0.00038 0.00659 0.00550 0.01208 -2.24527 D42 -0.27618 0.00013 0.00452 0.00348 0.00799 -0.26819 D43 -1.14022 0.00001 0.00111 -0.00182 -0.00073 -1.14095 D44 1.01136 0.00039 0.00249 0.00001 0.00251 1.01387 D45 3.03772 0.00012 0.00191 -0.00238 -0.00048 3.03724 D46 0.82088 -0.00003 -0.00919 -0.00148 -0.01064 0.81024 D47 -1.09264 -0.00021 -0.01020 -0.00176 -0.01195 -1.10459 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.032506 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-1.472608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.648594 0.854823 -0.084028 2 6 0 -5.256348 0.836730 -0.019666 3 6 0 -4.522662 2.036762 0.066969 4 6 0 -5.216846 3.259058 0.075934 5 6 0 -6.619150 3.268962 0.007297 6 6 0 -7.334919 2.074601 -0.067700 7 1 0 -2.654143 1.166759 -0.528620 8 1 0 -7.202214 -0.081080 -0.145615 9 1 0 -4.731412 -0.117139 -0.029405 10 6 0 -3.041563 1.935749 0.169167 11 6 0 -4.487153 4.570600 0.147973 12 1 0 -7.154185 4.218336 0.011853 13 1 0 -8.421963 2.091312 -0.116722 14 1 0 -4.223205 4.839332 1.192064 15 8 0 -3.296784 4.522985 -0.646353 16 16 0 -2.087516 3.465243 -0.163354 17 8 0 -1.592937 3.876535 1.155312 18 1 0 -5.051696 5.405801 -0.313738 19 1 0 -2.766453 1.577258 1.186554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393850 0.000000 3 C 2.437082 1.409213 0.000000 4 C 2.802826 2.424536 1.405695 0.000000 5 C 2.416045 2.788138 2.432518 1.404018 0.000000 6 C 1.399702 2.419729 2.815735 2.431009 1.394435 7 H 4.031204 2.671971 2.145459 3.363130 4.519707 8 H 1.089129 2.155140 3.422053 3.891952 3.403840 9 H 2.150181 1.088815 2.166138 3.412543 3.876930 10 C 3.774014 2.479672 1.488052 2.547880 3.821359 11 C 4.304956 3.815960 2.535381 1.502592 2.501892 12 H 3.402650 3.877890 3.418657 2.162776 1.089767 13 H 2.162131 3.406540 3.904007 3.416654 2.156936 14 H 4.836034 4.307725 3.034783 2.174933 3.100046 15 O 5.000625 4.221505 2.862325 2.409532 3.610810 16 S 5.255856 4.119615 2.832585 3.145231 4.539092 17 O 6.018835 4.903221 3.626643 3.831325 5.191330 18 H 4.828483 4.583097 3.431507 2.188064 2.669468 19 H 4.148169 2.864075 2.132811 3.172752 4.369872 6 7 8 9 10 6 C 0.000000 7 H 4.790229 0.000000 8 H 2.161166 4.731674 0.000000 9 H 3.403445 2.492520 2.473796 0.000000 10 C 4.302126 1.108308 4.634404 2.666340 0.000000 11 C 3.792927 3.924772 5.394059 4.697448 3.005431 12 H 2.152810 5.463937 4.302566 4.966676 4.706230 13 H 1.088277 5.855955 2.491568 4.301749 5.390235 14 H 4.348966 4.348620 5.905449 5.129996 3.297482 15 O 4.757726 3.419225 6.058096 4.895868 2.724701 16 S 5.429390 2.395311 6.223894 4.454390 1.833065 17 O 6.141098 3.362241 6.987067 5.215650 2.614890 18 H 4.046053 4.874824 5.895664 5.539521 4.039194 19 H 4.763547 1.767185 4.919423 2.865414 1.113228 11 12 13 14 15 11 C 0.000000 12 H 2.693636 0.000000 13 H 4.658289 2.479521 0.000000 14 H 1.109960 3.220120 5.185952 0.000000 15 O 1.431852 3.924995 5.697456 2.082813 0.000000 16 S 2.660263 5.125327 6.481904 2.878619 1.677628 17 O 3.142125 5.687865 7.172217 2.801185 2.562614 18 H 1.108804 2.436503 4.731105 1.809620 1.992414 19 H 3.605489 5.254274 5.826454 3.572573 3.509716 16 17 18 19 16 S 0.000000 17 O 1.467192 0.000000 18 H 3.546088 4.057065 0.000000 19 H 2.418201 2.581626 4.704355 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 -3.031813 -0.877116 -0.028376 2 6 0 -1.767316 -1.462407 -0.064396 3 6 0 -0.603761 -0.670728 0.008159 4 6 0 -0.736154 0.725284 0.106149 5 6 0 -2.013387 1.307439 0.138363 6 6 0 -3.157691 0.512978 0.076311 7 1 0 0.712023 -2.187627 -0.747303 8 1 0 -3.922025 -1.502436 -0.080329 9 1 0 -1.679447 -2.544864 -0.142399 10 6 0 0.709773 -1.369924 0.000831 11 6 0 0.468582 1.621144 0.168033 12 1 0 -2.112565 2.390198 0.211777 13 1 0 -4.143870 0.972250 0.105744 14 1 0 0.873397 1.697935 1.198683 15 8 0 1.492276 1.141179 -0.710537 16 16 0 2.186915 -0.342618 -0.349625 17 8 0 2.874467 -0.245491 0.942849 18 1 0 0.271523 2.639072 -0.224952 19 1 0 0.866972 -1.868167 0.983846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3637438 0.6939933 0.5731217 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 341.4466328614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000260 -0.000090 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781747984724E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.000207908 -0.000151688 0.000016251 2 6 -0.000053723 -0.000098817 -0.000123361 3 6 -0.000458334 0.000045636 -0.000265378 4 6 0.000091339 -0.000027301 0.000118758 5 6 -0.000115822 -0.000237569 -0.000026039 6 6 0.000022476 0.000318852 -0.000005104 7 1 -0.000015534 -0.000187991 0.000046178 8 1 -0.000051536 0.000065400 -0.000015585 9 1 0.000018942 0.000033484 -0.000025461 10 6 0.000528768 0.000013001 -0.000095363 11 6 0.000695528 -0.000372632 -0.000125425 12 1 0.000052860 0.000018774 0.000030696 13 1 0.000014693 -0.000079437 0.000029882 14 1 -0.000180732 0.000289335 -0.000231718 15 8 -0.000481564 0.000097278 0.000455748 16 16 0.000217176 -0.000098887 -0.000231557 17 8 0.000053935 0.000005729 -0.000129990 18 1 -0.000203703 0.000219667 0.000195916 19 1 -0.000342677 0.000147167 0.000381553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695528 RMS 0.000218485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365540 RMS 0.000114423 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= -4.70D-05 DEPred=-1.47D-05 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.0149D+00 1.5296D-01 Trust test= 3.19D+00 RLast= 5.10D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.01175 0.01774 0.01870 0.01967 Eigenvalues --- 0.02024 0.02116 0.02133 0.02153 0.02210 Eigenvalues --- 0.02300 0.05727 0.06707 0.07182 0.07913 Eigenvalues --- 0.10460 0.11821 0.12187 0.12412 0.13049 Eigenvalues --- 0.15657 0.16000 0.16004 0.16029 0.16385 Eigenvalues --- 0.19272 0.21996 0.22100 0.22799 0.24067 Eigenvalues --- 0.24765 0.28721 0.33659 0.33685 0.33721 Eigenvalues --- 0.33800 0.37209 0.37222 0.37954 0.38657 Eigenvalues --- 0.39252 0.39932 0.40900 0.42145 0.43988 Eigenvalues --- 0.45593 0.47257 0.48456 0.55975 0.60285 Eigenvalues --- 0.61843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.98401889D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22780 -1.90188 0.92138 -0.13242 -0.11487 Iteration 1 RMS(Cart)= 0.00812436 RMS(Int)= 0.00004395 Iteration 2 RMS(Cart)= 0.00004898 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 -0.00013 -0.00023 0.00002 -0.00021 2.63379 R2 2.64505 0.00010 0.00008 0.00026 0.00035 2.64541 R3 2.05816 -0.00003 -0.00020 0.00010 -0.00010 2.05806 R4 2.66303 0.00001 -0.00040 0.00021 -0.00019 2.66284 R5 2.05756 -0.00002 -0.00014 0.00004 -0.00010 2.05746 R6 2.65638 -0.00013 0.00025 -0.00044 -0.00021 2.65617 R7 2.81201 0.00021 0.00097 -0.00006 0.00091 2.81292 R8 2.65321 -0.00001 -0.00010 -0.00025 -0.00036 2.65285 R9 2.83949 0.00008 0.00112 -0.00059 0.00052 2.84001 R10 2.63510 -0.00016 -0.00029 -0.00004 -0.00033 2.63477 R11 2.05936 -0.00001 0.00006 -0.00005 0.00001 2.05937 R12 2.05655 -0.00002 -0.00007 0.00004 -0.00003 2.05652 R13 2.09440 0.00010 0.00133 -0.00030 0.00103 2.09543 R14 3.46399 0.00012 -0.00162 -0.00090 -0.00250 3.46149 R15 2.10370 0.00022 0.00155 -0.00027 0.00128 2.10498 R16 2.09752 -0.00019 -0.00092 0.00016 -0.00076 2.09676 R17 2.70581 -0.00032 -0.00192 -0.00010 -0.00203 2.70378 R18 2.09534 0.00019 0.00029 0.00052 0.00081 2.09615 R19 3.17026 0.00022 0.00748 0.00054 0.00802 3.17828 R20 2.77259 -0.00010 -0.00017 0.00002 -0.00016 2.77243 A1 2.09503 -0.00002 0.00010 -0.00010 0.00001 2.09504 A2 2.09345 0.00009 0.00071 0.00005 0.00077 2.09422 A3 2.09470 -0.00007 -0.00082 0.00004 -0.00078 2.09393 A4 2.10810 -0.00007 -0.00053 -0.00016 -0.00070 2.10740 A5 2.08578 0.00007 0.00062 -0.00002 0.00061 2.08639 A6 2.08928 0.00000 -0.00009 0.00017 0.00009 2.08937 A7 2.07572 0.00012 0.00078 0.00015 0.00093 2.07665 A8 2.05400 -0.00007 0.00072 0.00009 0.00086 2.05486 A9 2.15330 -0.00006 -0.00149 -0.00027 -0.00182 2.15148 A10 2.09331 -0.00009 -0.00056 0.00009 -0.00046 2.09285 A11 2.11702 0.00009 -0.00139 -0.00008 -0.00155 2.11547 A12 2.07284 0.00000 0.00194 -0.00001 0.00199 2.07482 A13 2.10513 0.00003 0.00002 -0.00002 -0.00002 2.10511 A14 2.09013 -0.00008 -0.00045 -0.00015 -0.00059 2.08955 A15 2.08793 0.00004 0.00043 0.00017 0.00060 2.08853 A16 2.08904 0.00002 0.00020 0.00003 0.00023 2.08926 A17 2.09744 -0.00009 -0.00082 -0.00005 -0.00087 2.09657 A18 2.09670 0.00007 0.00062 0.00002 0.00065 2.09734 A19 1.93027 -0.00009 -0.00163 0.00011 -0.00150 1.92877 A20 2.03637 -0.00001 0.00099 -0.00048 0.00047 2.03683 A21 1.90774 -0.00023 -0.00188 -0.00048 -0.00236 1.90538 A22 1.85750 0.00006 0.00032 0.00033 0.00067 1.85816 A23 1.83959 0.00011 -0.00008 0.00054 0.00044 1.84003 A24 1.88164 0.00018 0.00232 0.00010 0.00245 1.88408 A25 1.95186 0.00023 0.00287 -0.00025 0.00261 1.95447 A26 1.92634 -0.00011 0.00006 -0.00074 -0.00076 1.92557 A27 1.97171 -0.00006 -0.00170 0.00039 -0.00128 1.97042 A28 1.90942 0.00003 0.00123 0.00072 0.00195 1.91137 A29 1.90752 -0.00027 -0.00556 -0.00037 -0.00593 1.90159 A30 1.78987 0.00017 0.00314 0.00031 0.00348 1.79335 A31 2.04936 0.00018 -0.00247 -0.00007 -0.00259 2.04677 A32 1.77537 -0.00014 -0.00004 0.00010 0.00001 1.77537 A33 1.81967 0.00015 0.00207 -0.00021 0.00185 1.82152 A34 1.90181 -0.00013 -0.00413 -0.00088 -0.00498 1.89682 D1 0.00389 -0.00001 0.00023 -0.00013 0.00009 0.00398 D2 3.13782 -0.00001 0.00102 -0.00129 -0.00027 3.13755 D3 -3.13619 0.00000 -0.00035 0.00082 0.00047 -3.13571 D4 -0.00225 0.00000 0.00045 -0.00033 0.00011 -0.00214 D5 0.00483 0.00002 -0.00037 0.00127 0.00090 0.00573 D6 -3.14040 0.00002 -0.00015 0.00103 0.00088 -3.13952 D7 -3.13828 0.00001 0.00021 0.00031 0.00052 -3.13776 D8 -0.00032 0.00002 0.00042 0.00008 0.00050 0.00018 D9 -0.00959 -0.00001 0.00003 -0.00109 -0.00106 -0.01065 D10 3.11334 -0.00005 -0.00007 -0.00260 -0.00268 3.11067 D11 3.13967 -0.00001 -0.00077 0.00007 -0.00070 3.13897 D12 -0.02058 -0.00005 -0.00087 -0.00145 -0.00232 -0.02289 D13 0.00665 0.00002 -0.00014 0.00118 0.00104 0.00768 D14 -3.12708 0.00002 0.00155 0.00157 0.00311 -3.12397 D15 -3.11516 0.00006 -0.00006 0.00278 0.00271 -3.11245 D16 0.03430 0.00006 0.00162 0.00317 0.00479 0.03908 D17 0.74199 -0.00013 -0.01011 -0.00462 -0.01473 0.72726 D18 2.86773 -0.00012 -0.01028 -0.00444 -0.01472 2.85301 D19 -1.27579 -0.00007 -0.00797 -0.00505 -0.01304 -1.28883 D20 -2.41915 -0.00017 -0.01019 -0.00620 -0.01639 -2.43554 D21 -0.29341 -0.00016 -0.01036 -0.00602 -0.01638 -0.30979 D22 1.84625 -0.00011 -0.00805 -0.00663 -0.01469 1.83156 D23 0.00195 -0.00001 0.00000 -0.00006 -0.00005 0.00190 D24 -3.13884 -0.00002 0.00102 -0.00162 -0.00059 -3.13943 D25 3.13587 -0.00001 -0.00166 -0.00044 -0.00209 3.13378 D26 -0.00491 -0.00002 -0.00063 -0.00200 -0.00263 -0.00755 D27 -1.45188 -0.00011 0.00374 0.00030 0.00403 -1.44785 D28 0.67811 0.00001 0.00727 0.00053 0.00779 0.68590 D29 2.67046 0.00011 0.01019 0.00069 0.01086 2.68132 D30 1.69749 -0.00011 0.00541 0.00069 0.00609 1.70359 D31 -2.45571 0.00001 0.00894 0.00092 0.00986 -2.44585 D32 -0.46336 0.00011 0.01186 0.00107 0.01293 -0.45043 D33 -0.00775 -0.00001 0.00025 -0.00118 -0.00092 -0.00867 D34 3.13748 -0.00001 0.00004 -0.00094 -0.00090 3.13658 D35 3.13304 0.00000 -0.00077 0.00038 -0.00038 3.13266 D36 -0.00492 0.00000 -0.00098 0.00062 -0.00036 -0.00528 D37 -0.09210 0.00020 0.01071 0.00474 0.01543 -0.07667 D38 1.88498 0.00006 0.00691 0.00375 0.01065 1.89563 D39 2.07135 0.00013 0.00950 0.00482 0.01431 2.08566 D40 -2.23476 -0.00001 0.00570 0.00383 0.00952 -2.22523 D41 -2.24527 0.00037 0.01060 0.00564 0.01624 -2.22902 D42 -0.26819 0.00022 0.00680 0.00465 0.01146 -0.25673 D43 -1.14095 -0.00008 -0.00352 -0.00086 -0.00435 -1.14529 D44 1.01387 0.00015 0.00093 -0.00117 -0.00024 1.01362 D45 3.03724 -0.00006 -0.00331 -0.00114 -0.00444 3.03280 D46 0.81024 0.00002 -0.00506 -0.00157 -0.00667 0.80357 D47 -1.10459 -0.00004 -0.00593 -0.00108 -0.00702 -1.11162 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.034305 0.001800 NO RMS Displacement 0.008126 0.001200 NO Predicted change in Energy=-1.331401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.648616 0.854389 -0.089176 2 6 0 -5.256568 0.836050 -0.023019 3 6 0 -4.523851 2.036224 0.068111 4 6 0 -5.217597 3.258628 0.078481 5 6 0 -6.619621 3.268477 0.007986 6 6 0 -7.335016 2.074302 -0.070275 7 1 0 -2.654372 1.158320 -0.511762 8 1 0 -7.202901 -0.080852 -0.153829 9 1 0 -4.731118 -0.117455 -0.034491 10 6 0 -3.042526 1.937027 0.175630 11 6 0 -4.485304 4.568987 0.151393 12 1 0 -7.154262 4.218067 0.014207 13 1 0 -8.422031 2.090208 -0.119911 14 1 0 -4.215555 4.836590 1.193859 15 8 0 -3.301973 4.522407 -0.651531 16 16 0 -2.088007 3.460795 -0.174077 17 8 0 -1.583357 3.883163 1.137159 18 1 0 -5.054580 5.407217 -0.299936 19 1 0 -2.772490 1.590084 1.199103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393740 0.000000 3 C 2.436412 1.409112 0.000000 4 C 2.802908 2.425016 1.405583 0.000000 5 C 2.416216 2.788471 2.431936 1.403829 0.000000 6 C 1.399889 2.419803 2.814827 2.430683 1.394263 7 H 4.028019 2.667237 2.145209 3.365978 4.521736 8 H 1.089076 2.155466 3.421780 3.891982 3.403587 9 H 2.150412 1.088762 2.166062 3.412824 3.877214 10 C 3.774403 2.480644 1.488531 2.546960 3.820533 11 C 4.305349 3.815768 2.534425 1.502867 2.503438 12 H 3.403042 3.878229 3.417953 2.162249 1.089771 13 H 2.161757 3.406237 3.903085 3.416571 2.157164 14 H 4.839824 4.309155 3.033876 2.176723 3.105609 15 O 4.997062 4.219561 2.862163 2.408251 3.607505 16 S 5.253544 4.117267 2.832207 3.146267 4.539346 17 O 6.027788 4.911557 3.633257 3.836476 5.197771 18 H 4.828417 4.583999 3.432306 2.187740 2.668029 19 H 4.150334 2.869285 2.132007 3.165183 4.363048 6 7 8 9 10 6 C 0.000000 7 H 4.789819 0.000000 8 H 2.160816 4.727872 0.000000 9 H 3.403728 2.483599 2.474933 0.000000 10 C 4.301719 1.108854 4.635634 2.667657 0.000000 11 C 3.793870 3.927435 5.394395 4.696565 3.001569 12 H 2.153029 5.466965 4.302476 4.966966 4.704846 13 H 1.088263 5.855583 2.490166 4.301617 5.389794 14 H 4.354229 4.344665 5.909461 5.130031 3.289416 15 O 4.753579 3.428704 6.054332 4.894029 2.726848 16 S 5.428098 2.395035 6.221400 4.450775 1.831740 17 O 6.149102 3.360176 6.997095 5.223611 2.615561 18 H 4.044930 4.884567 5.895382 5.540496 4.039399 19 H 4.760508 1.768454 4.924530 2.876399 1.113905 11 12 13 14 15 11 C 0.000000 12 H 2.695422 0.000000 13 H 4.660018 2.480525 0.000000 14 H 1.109555 3.226476 5.192595 0.000000 15 O 1.430779 3.921219 5.693259 2.082980 0.000000 16 S 2.661026 5.125998 6.480841 2.879327 1.681873 17 O 3.140603 5.692817 7.180694 2.800126 2.561579 18 H 1.109234 2.433399 4.730188 1.805824 1.994527 19 H 3.592395 5.245017 5.822992 3.552783 3.507666 16 17 18 19 16 S 0.000000 17 O 1.467108 0.000000 18 H 3.550346 4.054303 0.000000 19 H 2.419442 2.583813 4.693139 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 -3.031916 -0.877309 -0.032650 2 6 0 -1.767497 -1.462756 -0.064360 3 6 0 -0.604722 -0.670573 0.013090 4 6 0 -0.736882 0.725408 0.110212 5 6 0 -2.014083 1.307408 0.138025 6 6 0 -3.157965 0.512932 0.072388 7 1 0 0.710658 -2.196937 -0.723055 8 1 0 -3.922482 -1.501757 -0.087825 9 1 0 -1.678878 -2.545096 -0.142395 10 6 0 0.710117 -1.368372 0.013855 11 6 0 0.469603 1.619311 0.172987 12 1 0 -2.112944 2.390205 0.211345 13 1 0 -4.144567 0.971424 0.099217 14 1 0 0.877810 1.694384 1.201989 15 8 0 1.488066 1.142452 -0.711585 16 16 0 2.184816 -0.345852 -0.353549 17 8 0 2.883999 -0.240291 0.931911 18 1 0 0.270396 2.640723 -0.210985 19 1 0 0.866497 -1.852893 1.004596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3663220 0.6936771 0.5728241 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 341.4291827202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000525 -0.000292 -0.000075 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) = -0.782001319815E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000060210 -0.000049018 0.000031328 2 6 -0.000010718 -0.000067474 -0.000095275 3 6 -0.000039145 0.000139448 -0.000232812 4 6 0.000328071 -0.000012352 0.000159033 5 6 -0.000169107 -0.000000326 0.000034645 6 6 -0.000012675 0.000090108 -0.000026331 7 1 0.000061906 -0.000006894 0.000251841 8 1 -0.000001741 0.000008861 -0.000025741 9 1 -0.000007207 0.000010352 -0.000028254 10 6 0.000104909 -0.000619047 0.000032567 11 6 -0.000090167 -0.000102050 0.000015512 12 1 -0.000010708 0.000005414 0.000007779 13 1 0.000001220 -0.000008853 0.000015181 14 1 -0.000002893 0.000014281 -0.000009641 15 8 0.000564749 -0.000695680 0.000517083 16 16 -0.000722209 0.001121091 -0.000567582 17 8 0.000134050 -0.000186140 -0.000086501 18 1 0.000061592 0.000072212 -0.000072518 19 1 -0.000250136 0.000286068 0.000079686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121091 RMS 0.000269752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974312 RMS 0.000125803 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= -2.53D-05 DEPred=-1.33D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 3.0149D+00 1.7245D-01 Trust test= 1.90D+00 RLast= 5.75D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00418 0.00763 0.01500 0.01857 0.01944 Eigenvalues --- 0.02026 0.02079 0.02128 0.02154 0.02201 Eigenvalues --- 0.02297 0.05564 0.06983 0.07201 0.08137 Eigenvalues --- 0.10695 0.11045 0.12171 0.12281 0.12870 Eigenvalues --- 0.15799 0.15991 0.16001 0.16022 0.16684 Eigenvalues --- 0.18573 0.21998 0.22160 0.22889 0.24173 Eigenvalues --- 0.24748 0.28828 0.33659 0.33685 0.33721 Eigenvalues --- 0.33773 0.36837 0.37244 0.37955 0.38990 Eigenvalues --- 0.39472 0.39948 0.40844 0.42605 0.44331 Eigenvalues --- 0.45492 0.47175 0.48460 0.56637 0.60177 Eigenvalues --- 0.72879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.31280352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79154 -0.83992 -0.20381 0.41970 -0.16751 Iteration 1 RMS(Cart)= 0.00798696 RMS(Int)= 0.00003910 Iteration 2 RMS(Cart)= 0.00004613 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 -0.00002 -0.00012 -0.00015 -0.00027 2.63352 R2 2.64541 0.00007 0.00030 0.00003 0.00034 2.64575 R3 2.05806 -0.00001 -0.00008 -0.00001 -0.00009 2.05796 R4 2.66284 0.00004 -0.00010 0.00006 -0.00005 2.66279 R5 2.05746 -0.00001 -0.00014 0.00002 -0.00012 2.05734 R6 2.65617 -0.00010 -0.00026 -0.00003 -0.00030 2.65586 R7 2.81292 -0.00002 0.00085 -0.00014 0.00070 2.81362 R8 2.65285 0.00015 -0.00006 0.00033 0.00026 2.65311 R9 2.84001 -0.00013 0.00001 0.00010 0.00012 2.84012 R10 2.63477 -0.00004 -0.00024 -0.00014 -0.00037 2.63441 R11 2.05937 0.00001 0.00005 -0.00003 0.00002 2.05939 R12 2.05652 0.00000 -0.00002 -0.00001 -0.00003 2.05649 R13 2.09543 -0.00013 0.00058 -0.00033 0.00025 2.09568 R14 3.46149 0.00033 -0.00186 0.00003 -0.00184 3.45965 R15 2.10498 -0.00008 0.00081 -0.00018 0.00063 2.10561 R16 2.09676 -0.00001 -0.00068 0.00027 -0.00041 2.09635 R17 2.70378 -0.00010 -0.00144 0.00005 -0.00138 2.70240 R18 2.09615 0.00005 0.00053 0.00024 0.00077 2.09692 R19 3.17828 -0.00097 0.00363 0.00048 0.00412 3.18240 R20 2.77243 -0.00008 -0.00016 0.00000 -0.00017 2.77227 A1 2.09504 0.00001 0.00006 0.00005 0.00011 2.09515 A2 2.09422 0.00000 0.00051 -0.00001 0.00050 2.09472 A3 2.09393 -0.00001 -0.00057 -0.00004 -0.00061 2.09332 A4 2.10740 -0.00002 -0.00054 0.00001 -0.00053 2.10686 A5 2.08639 0.00001 0.00034 0.00009 0.00043 2.08682 A6 2.08937 0.00001 0.00019 -0.00009 0.00011 2.08948 A7 2.07665 0.00003 0.00067 0.00000 0.00067 2.07732 A8 2.05486 0.00002 0.00042 0.00020 0.00065 2.05551 A9 2.15148 -0.00006 -0.00111 -0.00022 -0.00137 2.15011 A10 2.09285 0.00000 -0.00027 -0.00004 -0.00031 2.09254 A11 2.11547 0.00003 -0.00077 -0.00016 -0.00095 2.11452 A12 2.07482 -0.00003 0.00102 0.00019 0.00123 2.07606 A13 2.10511 -0.00003 -0.00007 -0.00006 -0.00014 2.10497 A14 2.08955 0.00002 -0.00029 0.00000 -0.00028 2.08926 A15 2.08853 0.00001 0.00036 0.00006 0.00042 2.08895 A16 2.08926 0.00000 0.00014 0.00003 0.00017 2.08944 A17 2.09657 -0.00001 -0.00060 -0.00005 -0.00066 2.09591 A18 2.09734 0.00001 0.00046 0.00002 0.00048 2.09783 A19 1.92877 0.00007 -0.00108 0.00067 -0.00039 1.92837 A20 2.03683 -0.00017 -0.00003 -0.00053 -0.00062 2.03621 A21 1.90538 -0.00004 -0.00204 -0.00020 -0.00222 1.90316 A22 1.85816 0.00004 0.00082 0.00019 0.00102 1.85919 A23 1.84003 0.00004 0.00069 0.00029 0.00098 1.84101 A24 1.88408 0.00009 0.00184 -0.00035 0.00151 1.88559 A25 1.95447 0.00005 0.00216 -0.00003 0.00213 1.95660 A26 1.92557 -0.00004 -0.00083 -0.00009 -0.00093 1.92464 A27 1.97042 0.00005 -0.00035 0.00003 -0.00031 1.97011 A28 1.91137 -0.00001 0.00116 0.00026 0.00141 1.91278 A29 1.90159 -0.00001 -0.00404 0.00027 -0.00377 1.89782 A30 1.79335 -0.00005 0.00186 -0.00045 0.00142 1.79477 A31 2.04677 0.00018 -0.00069 0.00012 -0.00059 2.04618 A32 1.77537 0.00006 -0.00020 0.00045 0.00022 1.77559 A33 1.82152 -0.00009 0.00115 -0.00048 0.00067 1.82219 A34 1.89682 0.00003 -0.00319 -0.00004 -0.00321 1.89361 D1 0.00398 -0.00001 0.00012 -0.00046 -0.00035 0.00363 D2 3.13755 0.00001 -0.00025 0.00029 0.00005 3.13760 D3 -3.13571 -0.00002 0.00039 -0.00097 -0.00058 -3.13630 D4 -0.00214 0.00000 0.00002 -0.00021 -0.00019 -0.00233 D5 0.00573 0.00000 0.00089 0.00039 0.00128 0.00701 D6 -3.13952 0.00001 0.00092 0.00019 0.00111 -3.13841 D7 -3.13776 0.00001 0.00062 0.00090 0.00152 -3.13625 D8 0.00018 0.00002 0.00065 0.00070 0.00135 0.00152 D9 -0.01065 0.00000 -0.00125 -0.00032 -0.00157 -0.01222 D10 3.11067 0.00000 -0.00231 -0.00161 -0.00392 3.10675 D11 3.13897 -0.00002 -0.00089 -0.00107 -0.00196 3.13701 D12 -0.02289 -0.00002 -0.00195 -0.00237 -0.00432 -0.02721 D13 0.00768 0.00000 0.00138 0.00116 0.00254 0.01022 D14 -3.12397 0.00001 0.00357 0.00200 0.00556 -3.11841 D15 -3.11245 0.00001 0.00248 0.00253 0.00500 -3.10745 D16 0.03908 0.00001 0.00467 0.00337 0.00803 0.04711 D17 0.72726 -0.00008 -0.01037 -0.00515 -0.01552 0.71174 D18 2.85301 -0.00010 -0.01018 -0.00475 -0.01493 2.83808 D19 -1.28883 -0.00015 -0.00941 -0.00577 -0.01519 -1.30401 D20 -2.43554 -0.00009 -0.01145 -0.00651 -0.01795 -2.45349 D21 -0.30979 -0.00011 -0.01126 -0.00610 -0.01737 -0.32716 D22 1.83156 -0.00015 -0.01049 -0.00712 -0.01762 1.81393 D23 0.00190 0.00000 -0.00039 -0.00125 -0.00163 0.00026 D24 -3.13943 0.00000 -0.00068 -0.00020 -0.00088 -3.14031 D25 3.13378 -0.00001 -0.00253 -0.00207 -0.00460 3.12918 D26 -0.00755 -0.00001 -0.00283 -0.00102 -0.00385 -0.01140 D27 -1.44785 -0.00002 0.00070 -0.00030 0.00040 -1.44745 D28 0.68590 -0.00003 0.00308 -0.00005 0.00301 0.68892 D29 2.68132 -0.00008 0.00465 -0.00065 0.00399 2.68532 D30 1.70359 -0.00001 0.00287 0.00053 0.00340 1.70699 D31 -2.44585 -0.00002 0.00525 0.00078 0.00602 -2.43983 D32 -0.45043 -0.00007 0.00682 0.00018 0.00700 -0.44343 D33 -0.00867 0.00000 -0.00076 0.00047 -0.00029 -0.00896 D34 3.13658 0.00000 -0.00078 0.00067 -0.00012 3.13646 D35 3.13266 0.00000 -0.00046 -0.00058 -0.00104 3.13161 D36 -0.00528 0.00000 -0.00049 -0.00038 -0.00087 -0.00615 D37 -0.07667 0.00014 0.00986 0.00520 0.01506 -0.06161 D38 1.89563 0.00016 0.00672 0.00516 0.01188 1.90750 D39 2.08566 0.00014 0.00908 0.00586 0.01493 2.10059 D40 -2.22523 0.00016 0.00593 0.00583 0.01175 -2.21348 D41 -2.22902 0.00024 0.01109 0.00613 0.01723 -2.21179 D42 -0.25673 0.00026 0.00795 0.00609 0.01405 -0.24268 D43 -1.14529 -0.00006 -0.00242 0.00038 -0.00204 -1.14734 D44 1.01362 -0.00004 0.00052 0.00045 0.00097 1.01460 D45 3.03280 -0.00008 -0.00267 0.00064 -0.00203 3.03077 D46 0.80357 -0.00003 -0.00372 -0.00274 -0.00648 0.79709 D47 -1.11162 0.00004 -0.00382 -0.00240 -0.00622 -1.11783 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.034844 0.001800 NO RMS Displacement 0.007989 0.001200 NO Predicted change in Energy=-8.814491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.648462 0.854151 -0.094921 2 6 0 -5.256610 0.835624 -0.027703 3 6 0 -4.524695 2.035830 0.068893 4 6 0 -5.218162 3.258184 0.081759 5 6 0 -6.620328 3.267974 0.011338 6 6 0 -7.335195 2.073999 -0.071215 7 1 0 -2.653544 1.149694 -0.493323 8 1 0 -7.203052 -0.080506 -0.164384 9 1 0 -4.730697 -0.117498 -0.042958 10 6 0 -3.043370 1.937844 0.182481 11 6 0 -4.484213 4.567757 0.153415 12 1 0 -7.154883 4.217604 0.020329 13 1 0 -8.422212 2.089162 -0.120674 14 1 0 -4.210032 4.836220 1.194272 15 8 0 -3.306123 4.520465 -0.655845 16 16 0 -2.088975 3.456618 -0.183803 17 8 0 -1.574220 3.887611 1.120583 18 1 0 -5.055981 5.407715 -0.292516 19 1 0 -2.778991 1.604181 1.212193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.435895 1.409087 0.000000 4 C 2.802918 2.425337 1.405422 0.000000 5 C 2.416324 2.788831 2.431701 1.403967 0.000000 6 C 1.400069 2.419914 2.814249 2.430540 1.394068 7 H 4.025597 2.662967 2.145350 3.369527 4.525170 8 H 1.089028 2.155601 3.421534 3.891944 3.403346 9 H 2.150494 1.088696 2.166050 3.412976 3.877509 10 C 3.774656 2.481431 1.488901 2.546206 3.820101 11 C 4.305404 3.815523 2.533660 1.502929 2.504517 12 H 3.403316 3.878600 3.417658 2.162209 1.089783 13 H 2.161505 3.406030 3.902489 3.416654 2.157269 14 H 4.844051 4.311997 3.034415 2.178120 3.109382 15 O 4.992767 4.216280 2.860695 2.406929 3.605249 16 S 5.250681 4.114352 2.831117 3.146698 4.539474 17 O 6.035500 4.918657 3.638743 3.841048 5.203612 18 H 4.828041 4.584146 3.432563 2.187891 2.667958 19 H 4.152577 2.875172 2.130948 3.156448 4.355012 6 7 8 9 10 6 C 0.000000 7 H 4.790654 0.000000 8 H 2.160564 4.724364 0.000000 9 H 3.403949 2.474503 2.475612 0.000000 10 C 4.301472 1.108988 4.636487 2.668769 0.000000 11 C 3.794388 3.931001 5.394389 4.695842 2.998886 12 H 2.153122 5.471559 4.302347 4.967272 4.704056 13 H 1.088247 5.856534 2.489121 4.301474 5.389503 14 H 4.358666 4.342937 5.914247 5.132364 3.284115 15 O 4.749780 3.437204 6.049507 4.890373 2.727960 16 S 5.426521 2.395087 6.218152 4.446666 1.830767 17 O 6.156168 3.356460 7.005773 5.230495 2.615345 18 H 4.044434 4.893135 5.894650 5.540403 4.039336 19 H 4.756770 1.769485 4.930056 2.889418 1.114241 11 12 13 14 15 11 C 0.000000 12 H 2.696812 0.000000 13 H 4.661157 2.481183 0.000000 14 H 1.109338 3.230012 5.197872 0.000000 15 O 1.430047 3.919425 5.689640 2.083191 0.000000 16 S 2.661862 5.126811 6.479492 2.881193 1.684056 17 O 3.141031 5.697654 7.188194 2.802284 2.560408 18 H 1.109641 2.433028 4.730098 1.803545 1.995301 19 H 3.579326 5.234401 5.818735 3.534725 3.503163 16 17 18 19 16 S 0.000000 17 O 1.467021 0.000000 18 H 3.552707 4.053422 0.000000 19 H 2.420010 2.583394 4.681421 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 -3.031516 -0.877832 -0.037548 2 6 0 -1.767071 -1.463071 -0.065578 3 6 0 -0.605098 -0.670318 0.017415 4 6 0 -0.737476 0.725493 0.114360 5 6 0 -2.015049 1.307123 0.139632 6 6 0 -3.158241 0.512362 0.069673 7 1 0 0.710734 -2.206721 -0.697132 8 1 0 -3.922088 -1.501747 -0.097479 9 1 0 -1.677612 -2.545148 -0.145372 10 6 0 0.710762 -1.366913 0.027145 11 6 0 0.469765 1.618582 0.175657 12 1 0 -2.114123 2.389865 0.213660 13 1 0 -4.145321 0.969890 0.094615 14 1 0 0.880977 1.694695 1.203150 15 8 0 1.484100 1.142313 -0.712783 16 16 0 2.182609 -0.348153 -0.356915 17 8 0 2.892549 -0.235929 0.921968 18 1 0 0.269404 2.641534 -0.204773 19 1 0 0.866642 -1.835556 1.025948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3688196 0.6934791 0.5726479 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 341.4249686435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000260 -0.000134 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) = -0.782178834183E-01 A.U. after 14 cycles NFock= 13 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 -0.000054203 0.000006177 0.000006250 2 6 0.000010311 -0.000027824 -0.000107392 3 6 0.000266257 0.000136651 -0.000160209 4 6 0.000218201 0.000027403 0.000128891 5 6 -0.000023669 0.000155088 -0.000012592 6 6 -0.000033017 -0.000063477 -0.000002707 7 1 0.000150005 0.000067073 0.000363516 8 1 0.000022680 -0.000039301 -0.000008239 9 1 -0.000014193 -0.000016787 -0.000000514 10 6 -0.000363963 -0.000932608 0.000117651 11 6 -0.000571341 0.000153821 0.000177288 12 1 -0.000025268 -0.000010404 0.000015059 13 1 -0.000014267 0.000038696 0.000008049 14 1 0.000111929 -0.000185126 0.000093513 15 8 0.001207027 -0.001088754 0.000441062 16 16 -0.001166638 0.001859160 -0.000794696 17 8 0.000234888 -0.000290537 -0.000002928 18 1 0.000179087 -0.000083910 -0.000188944 19 1 -0.000133825 0.000294661 -0.000073056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859160 RMS 0.000428247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581752 RMS 0.000193618 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= -1.78D-05 DEPred=-8.81D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 3.0149D+00 1.7379D-01 Trust test= 2.01D+00 RLast= 5.79D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00591 0.01338 0.01855 0.01940 Eigenvalues --- 0.02025 0.02072 0.02133 0.02155 0.02200 Eigenvalues --- 0.02296 0.05462 0.07060 0.07220 0.08568 Eigenvalues --- 0.10246 0.11298 0.12212 0.12352 0.12859 Eigenvalues --- 0.15859 0.15984 0.16001 0.16020 0.16874 Eigenvalues --- 0.18551 0.21999 0.22151 0.22850 0.24265 Eigenvalues --- 0.24783 0.29647 0.33660 0.33685 0.33721 Eigenvalues --- 0.33774 0.36750 0.37276 0.37946 0.39098 Eigenvalues --- 0.39678 0.40050 0.40702 0.42557 0.44780 Eigenvalues --- 0.45806 0.46919 0.48457 0.57600 0.59822 Eigenvalues --- 0.79849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.03717071D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86220 -1.92278 -0.24862 0.37570 -0.06651 Iteration 1 RMS(Cart)= 0.01730846 RMS(Int)= 0.00018367 Iteration 2 RMS(Cart)= 0.00021986 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 0.00006 -0.00038 -0.00003 -0.00040 2.63311 R2 2.64575 0.00005 0.00063 0.00010 0.00075 2.64650 R3 2.05796 0.00002 -0.00010 0.00003 -0.00007 2.05789 R4 2.66279 0.00007 0.00006 0.00007 0.00011 2.66290 R5 2.05734 0.00001 -0.00021 0.00004 -0.00017 2.05717 R6 2.65586 -0.00004 -0.00059 -0.00002 -0.00065 2.65521 R7 2.81362 -0.00018 0.00111 -0.00010 0.00096 2.81458 R8 2.65311 0.00007 0.00061 -0.00031 0.00030 2.65341 R9 2.84012 -0.00022 -0.00027 0.00003 -0.00022 2.83990 R10 2.63441 0.00006 -0.00055 -0.00003 -0.00057 2.63383 R11 2.05939 0.00000 0.00006 -0.00010 -0.00004 2.05935 R12 2.05649 0.00001 -0.00003 0.00001 -0.00001 2.05648 R13 2.09568 -0.00022 0.00000 -0.00021 -0.00021 2.09547 R14 3.45965 0.00058 -0.00291 0.00021 -0.00272 3.45693 R15 2.10561 -0.00019 0.00063 0.00019 0.00081 2.10642 R16 2.09635 0.00007 -0.00050 -0.00002 -0.00052 2.09583 R17 2.70240 0.00014 -0.00197 0.00037 -0.00157 2.70083 R18 2.09692 -0.00008 0.00123 -0.00010 0.00114 2.09805 R19 3.18240 -0.00158 0.00449 0.00031 0.00483 3.18724 R20 2.77227 -0.00001 -0.00023 0.00012 -0.00012 2.77215 A1 2.09515 0.00000 0.00022 -0.00003 0.00019 2.09534 A2 2.09472 -0.00004 0.00063 0.00001 0.00064 2.09536 A3 2.09332 0.00004 -0.00085 0.00002 -0.00083 2.09248 A4 2.10686 0.00001 -0.00081 -0.00009 -0.00094 2.10592 A5 2.08682 -0.00002 0.00055 0.00012 0.00069 2.08751 A6 2.08948 0.00002 0.00027 -0.00004 0.00025 2.08973 A7 2.07732 -0.00003 0.00094 0.00000 0.00097 2.07830 A8 2.05551 0.00009 0.00099 0.00058 0.00170 2.05721 A9 2.15011 -0.00006 -0.00201 -0.00061 -0.00280 2.14732 A10 2.09254 0.00007 -0.00032 0.00011 -0.00021 2.09234 A11 2.11452 -0.00001 -0.00133 -0.00052 -0.00196 2.11256 A12 2.07606 -0.00006 0.00160 0.00040 0.00208 2.07814 A13 2.10497 -0.00004 -0.00031 -0.00007 -0.00040 2.10457 A14 2.08926 0.00004 -0.00028 -0.00014 -0.00041 2.08885 A15 2.08895 -0.00001 0.00059 0.00021 0.00081 2.08976 A16 2.08944 -0.00001 0.00024 0.00006 0.00031 2.08974 A17 2.09591 0.00004 -0.00090 -0.00002 -0.00093 2.09499 A18 2.09783 -0.00004 0.00066 -0.00003 0.00062 2.09845 A19 1.92837 0.00016 -0.00010 0.00082 0.00079 1.92917 A20 2.03621 -0.00022 -0.00166 -0.00049 -0.00237 2.03384 A21 1.90316 0.00010 -0.00349 -0.00023 -0.00367 1.89949 A22 1.85919 0.00000 0.00183 0.00034 0.00223 1.86142 A23 1.84101 -0.00004 0.00192 -0.00031 0.00158 1.84259 A24 1.88559 0.00001 0.00203 -0.00013 0.00195 1.88755 A25 1.95660 -0.00007 0.00310 0.00026 0.00337 1.95996 A26 1.92464 0.00003 -0.00209 -0.00055 -0.00268 1.92196 A27 1.97011 0.00006 0.00038 -0.00049 -0.00009 1.97002 A28 1.91278 -0.00004 0.00217 0.00019 0.00236 1.91514 A29 1.89782 0.00016 -0.00491 0.00064 -0.00427 1.89355 A30 1.79477 -0.00014 0.00118 -0.00005 0.00116 1.79592 A31 2.04618 0.00015 -0.00033 0.00048 0.00011 2.04629 A32 1.77559 0.00015 0.00026 0.00033 0.00042 1.77602 A33 1.82219 -0.00023 0.00047 -0.00071 -0.00023 1.82196 A34 1.89361 0.00016 -0.00440 0.00028 -0.00407 1.88954 D1 0.00363 0.00000 -0.00065 0.00014 -0.00052 0.00312 D2 3.13760 0.00001 -0.00015 -0.00096 -0.00111 3.13649 D3 -3.13630 0.00000 -0.00099 0.00075 -0.00024 -3.13654 D4 -0.00233 0.00000 -0.00049 -0.00034 -0.00083 -0.00316 D5 0.00701 0.00000 0.00244 0.00088 0.00333 0.01034 D6 -3.13841 0.00000 0.00207 0.00094 0.00301 -3.13540 D7 -3.13625 0.00000 0.00278 0.00027 0.00305 -3.13319 D8 0.00152 0.00001 0.00241 0.00032 0.00274 0.00426 D9 -0.01222 0.00001 -0.00298 -0.00117 -0.00415 -0.01637 D10 3.10675 0.00002 -0.00707 -0.00247 -0.00954 3.09720 D11 3.13701 0.00000 -0.00349 -0.00007 -0.00356 3.13345 D12 -0.02721 0.00001 -0.00757 -0.00137 -0.00895 -0.03616 D13 0.01022 -0.00002 0.00482 0.00118 0.00600 0.01622 D14 -3.11841 -0.00002 0.01010 0.00196 0.01205 -3.10636 D15 -3.10745 -0.00003 0.00910 0.00254 0.01162 -3.09582 D16 0.04711 -0.00003 0.01438 0.00332 0.01767 0.06478 D17 0.71174 -0.00005 -0.02535 -0.00885 -0.03419 0.67755 D18 2.83808 -0.00009 -0.02422 -0.00809 -0.03232 2.80576 D19 -1.30401 -0.00016 -0.02559 -0.00881 -0.03442 -1.33843 D20 -2.45349 -0.00004 -0.02958 -0.01020 -0.03976 -2.49325 D21 -0.32716 -0.00008 -0.02845 -0.00944 -0.03788 -0.36504 D22 1.81393 -0.00015 -0.02982 -0.01016 -0.03999 1.77395 D23 0.00026 0.00002 -0.00309 -0.00018 -0.00326 -0.00299 D24 -3.14031 0.00000 -0.00186 -0.00132 -0.00318 3.13969 D25 3.12918 0.00002 -0.00827 -0.00094 -0.00922 3.11996 D26 -0.01140 0.00000 -0.00705 -0.00209 -0.00914 -0.02054 D27 -1.44745 0.00005 -0.00024 0.00190 0.00166 -1.44579 D28 0.68892 -0.00003 0.00321 0.00193 0.00511 0.69403 D29 2.68532 -0.00015 0.00358 0.00123 0.00480 2.69011 D30 1.70699 0.00005 0.00500 0.00267 0.00768 1.71466 D31 -2.43983 -0.00003 0.00846 0.00270 0.01113 -2.42870 D32 -0.44343 -0.00015 0.00882 0.00200 0.01082 -0.43262 D33 -0.00896 -0.00001 -0.00058 -0.00087 -0.00144 -0.01041 D34 3.13646 -0.00001 -0.00020 -0.00092 -0.00112 3.13533 D35 3.13161 0.00001 -0.00180 0.00028 -0.00152 3.13009 D36 -0.00615 0.00001 -0.00142 0.00022 -0.00120 -0.00735 D37 -0.06161 0.00010 0.02360 0.00923 0.03281 -0.02880 D38 1.90750 0.00025 0.01907 0.00942 0.02847 1.93597 D39 2.10059 0.00016 0.02378 0.01024 0.03400 2.13459 D40 -2.21348 0.00030 0.01926 0.01044 0.02966 -2.18382 D41 -2.21179 0.00012 0.02778 0.00999 0.03780 -2.17400 D42 -0.24268 0.00027 0.02326 0.01018 0.03345 -0.20923 D43 -1.14734 -0.00006 -0.00353 -0.00030 -0.00380 -1.15114 D44 1.01460 -0.00016 0.00046 -0.00022 0.00025 1.01484 D45 3.03077 -0.00006 -0.00363 0.00057 -0.00305 3.02771 D46 0.79709 -0.00008 -0.00914 -0.00499 -0.01419 0.78290 D47 -1.11783 0.00006 -0.00827 -0.00445 -0.01273 -1.13057 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.078822 0.001800 NO RMS Displacement 0.017325 0.001200 NO Predicted change in Energy=-1.560870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.648224 0.853817 -0.107764 2 6 0 -5.256669 0.835025 -0.038924 3 6 0 -4.526310 2.035201 0.069933 4 6 0 -5.219601 3.257189 0.088359 5 6 0 -6.621955 3.266994 0.018495 6 6 0 -7.335780 2.073388 -0.072825 7 1 0 -2.650416 1.132130 -0.451612 8 1 0 -7.203037 -0.079886 -0.186998 9 1 0 -4.729890 -0.117360 -0.061876 10 6 0 -3.045416 1.939924 0.197271 11 6 0 -4.482836 4.565170 0.157671 12 1 0 -7.156449 4.216535 0.034829 13 1 0 -8.422874 2.087362 -0.120788 14 1 0 -4.199212 4.833885 1.195637 15 8 0 -3.314633 4.515569 -0.664219 16 16 0 -2.091987 3.448532 -0.204615 17 8 0 -1.553835 3.894129 1.085270 18 1 0 -5.057959 5.408138 -0.279679 19 1 0 -2.792660 1.636887 1.239756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393383 0.000000 3 C 2.435111 1.409147 0.000000 4 C 2.802788 2.425788 1.405079 0.000000 5 C 2.416621 2.789583 2.431396 1.404127 0.000000 6 C 1.400467 2.420205 2.813354 2.430139 1.393765 7 H 4.022209 2.655398 2.146282 3.377597 4.533406 8 H 1.088988 2.155768 3.421180 3.891774 3.403158 9 H 2.150650 1.088605 2.166181 3.413205 3.878172 10 C 3.775302 2.483189 1.489409 2.544431 3.818992 11 C 4.305056 3.814636 2.531863 1.502812 2.506085 12 H 3.403895 3.879331 3.417175 2.162080 1.089761 13 H 2.161293 3.405863 3.901578 3.416605 2.157369 14 H 4.851541 4.316623 3.034276 2.180190 3.116166 15 O 4.983061 4.208194 2.856460 2.403913 3.600474 16 S 5.244161 4.107686 2.828216 3.147128 4.539090 17 O 6.051415 4.932839 3.649949 3.851930 5.217005 18 H 4.827042 4.583754 3.432431 2.188187 2.668237 19 H 4.158652 2.889524 2.129010 3.137059 4.337306 6 7 8 9 10 6 C 0.000000 7 H 4.793963 0.000000 8 H 2.160381 4.718619 0.000000 9 H 3.404432 2.457099 2.476593 0.000000 10 C 4.300928 1.108876 4.638222 2.671522 0.000000 11 C 3.794917 3.938877 5.393963 4.694180 2.993269 12 H 2.153329 5.482200 4.302396 4.967916 4.702121 13 H 1.088241 5.860306 2.487840 4.301442 5.388873 14 H 4.366623 4.337648 5.922819 5.135931 3.271542 15 O 4.741689 3.454569 6.038678 4.881578 2.729211 16 S 5.422707 2.395531 6.210706 4.437848 1.829327 17 O 6.171480 3.345614 7.023171 5.243597 2.613861 18 H 4.043737 4.910200 5.893077 5.539512 4.038108 19 H 4.749036 1.770802 4.943112 2.919673 1.114672 11 12 13 14 15 11 C 0.000000 12 H 2.699046 0.000000 13 H 4.662722 2.482222 0.000000 14 H 1.109064 3.236333 5.207272 0.000000 15 O 1.429217 3.916330 5.682045 2.083955 0.000000 16 S 2.663510 5.127956 6.476105 2.884493 1.686614 17 O 3.144802 5.709348 7.204351 2.809509 2.558772 18 H 1.110242 2.433618 4.730270 1.801047 1.995929 19 H 3.549992 5.210479 5.809761 3.493012 3.490615 16 17 18 19 16 S 0.000000 17 O 1.466958 0.000000 18 H 3.555654 4.053911 0.000000 19 H 2.420580 2.579475 4.654309 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 -3.030266 -0.879531 -0.048413 2 6 0 -1.765497 -1.463861 -0.069325 3 6 0 -0.605354 -0.669717 0.026061 4 6 0 -0.739039 0.725627 0.122959 5 6 0 -2.017364 1.306181 0.143290 6 6 0 -3.158925 0.510433 0.064524 7 1 0 0.713144 -2.226995 -0.639503 8 1 0 -3.920359 -1.503055 -0.118037 9 1 0 -1.674074 -2.545423 -0.152548 10 6 0 0.712496 -1.363067 0.055649 11 6 0 0.468999 1.617625 0.181499 12 1 0 -2.117295 2.388613 0.220325 13 1 0 -4.146986 0.965972 0.086642 14 1 0 0.886032 1.694530 1.206288 15 8 0 1.475550 1.141559 -0.714535 16 16 0 2.177673 -0.351391 -0.364118 17 8 0 2.910769 -0.229101 0.900627 18 1 0 0.267231 2.642618 -0.194420 19 1 0 0.868689 -1.795816 1.070945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3744886 0.6931067 0.5723565 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 341.4277440706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 -0.000545 -0.000375 Ang= 0.14 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) = -0.782520224257E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 -0.000242424 0.000153451 -0.000012426 2 6 0.000066094 0.000095434 -0.000037418 3 6 0.000722787 -0.000124947 -0.000044693 4 6 -0.000045872 0.000122155 0.000026472 5 6 0.000139971 0.000321845 -0.000021603 6 6 -0.000041743 -0.000356356 -0.000001648 7 1 0.000291082 0.000120427 0.000472758 8 1 0.000056502 -0.000083624 0.000006238 9 1 -0.000021030 -0.000039531 0.000015017 10 6 -0.001216539 -0.001301185 0.000282337 11 6 -0.001102242 0.000567303 0.000395176 12 1 -0.000060159 -0.000023162 -0.000016899 13 1 -0.000024891 0.000094053 -0.000017350 14 1 0.000265181 -0.000433501 0.000158524 15 8 0.002065919 -0.001501026 0.000334647 16 16 -0.001604295 0.002887424 -0.001117638 17 8 0.000390897 -0.000411837 0.000089501 18 1 0.000296063 -0.000303619 -0.000265017 19 1 0.000064697 0.000216696 -0.000245978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887424 RMS 0.000675008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303696 RMS 0.000300433 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= -3.41D-05 DEPred=-1.56D-05 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.0149D+00 3.8468D-01 Trust test= 2.19D+00 RLast= 1.28D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00569 0.01309 0.01857 0.01940 Eigenvalues --- 0.02024 0.02072 0.02135 0.02155 0.02199 Eigenvalues --- 0.02296 0.05414 0.07003 0.07224 0.08505 Eigenvalues --- 0.09919 0.11839 0.12211 0.12493 0.12969 Eigenvalues --- 0.15866 0.15981 0.16001 0.16017 0.16912 Eigenvalues --- 0.19170 0.21998 0.22130 0.22791 0.24349 Eigenvalues --- 0.24806 0.29973 0.33660 0.33685 0.33721 Eigenvalues --- 0.33786 0.36725 0.37300 0.37987 0.39086 Eigenvalues --- 0.39757 0.40145 0.40271 0.42324 0.44879 Eigenvalues --- 0.46020 0.46729 0.48457 0.56328 0.59702 Eigenvalues --- 0.87348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.19129208D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42920 -1.23615 -0.74842 0.64267 -0.08731 Iteration 1 RMS(Cart)= 0.03023374 RMS(Int)= 0.00057118 Iteration 2 RMS(Cart)= 0.00067961 RMS(Int)= 0.00014458 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 0.00017 -0.00053 0.00014 -0.00037 2.63274 R2 2.64650 -0.00007 0.00092 -0.00003 0.00095 2.64745 R3 2.05789 0.00004 -0.00008 0.00000 -0.00008 2.05781 R4 2.66290 0.00002 0.00021 -0.00023 -0.00006 2.66284 R5 2.05717 0.00002 -0.00021 -0.00003 -0.00025 2.05692 R6 2.65521 0.00015 -0.00084 0.00022 -0.00074 2.65448 R7 2.81458 -0.00044 0.00101 -0.00020 0.00067 2.81524 R8 2.65341 0.00001 0.00062 -0.00023 0.00037 2.65378 R9 2.83990 -0.00018 -0.00044 0.00005 -0.00029 2.83961 R10 2.63383 0.00021 -0.00072 0.00014 -0.00054 2.63329 R11 2.05935 0.00001 -0.00006 -0.00002 -0.00009 2.05927 R12 2.05648 0.00003 -0.00001 0.00001 -0.00001 2.05647 R13 2.09547 -0.00026 -0.00070 -0.00011 -0.00081 2.09467 R14 3.45693 0.00110 -0.00308 0.00000 -0.00317 3.45375 R15 2.10642 -0.00027 0.00070 0.00041 0.00111 2.10754 R16 2.09583 0.00011 -0.00043 -0.00043 -0.00086 2.09497 R17 2.70083 0.00050 -0.00151 0.00031 -0.00109 2.69974 R18 2.09805 -0.00028 0.00135 -0.00023 0.00112 2.09917 R19 3.18724 -0.00230 0.00428 0.00016 0.00453 3.19177 R20 2.77215 0.00010 -0.00012 -0.00010 -0.00022 2.77193 A1 2.09534 0.00002 0.00028 0.00011 0.00039 2.09573 A2 2.09536 -0.00010 0.00064 -0.00004 0.00060 2.09597 A3 2.09248 0.00008 -0.00092 -0.00007 -0.00099 2.09149 A4 2.10592 0.00006 -0.00109 -0.00023 -0.00143 2.10450 A5 2.08751 -0.00007 0.00078 0.00012 0.00096 2.08846 A6 2.08973 0.00001 0.00030 0.00011 0.00047 2.09019 A7 2.07830 -0.00012 0.00106 0.00012 0.00129 2.07959 A8 2.05721 0.00020 0.00215 0.00119 0.00375 2.06096 A9 2.14732 -0.00008 -0.00339 -0.00134 -0.00528 2.14203 A10 2.09234 0.00011 -0.00015 0.00012 -0.00004 2.09230 A11 2.11256 -0.00009 -0.00227 -0.00125 -0.00384 2.10872 A12 2.07814 -0.00002 0.00231 0.00111 0.00368 2.08182 A13 2.10457 -0.00005 -0.00057 -0.00022 -0.00087 2.10371 A14 2.08885 0.00009 -0.00037 0.00008 -0.00025 2.08860 A15 2.08976 -0.00004 0.00094 0.00014 0.00112 2.09088 A16 2.08974 -0.00002 0.00036 0.00009 0.00047 2.09021 A17 2.09499 0.00010 -0.00102 -0.00006 -0.00109 2.09390 A18 2.09845 -0.00009 0.00066 -0.00004 0.00061 2.09906 A19 1.92917 0.00025 0.00175 0.00093 0.00294 1.93211 A20 2.03384 -0.00025 -0.00359 -0.00086 -0.00521 2.02863 A21 1.89949 0.00029 -0.00443 -0.00032 -0.00458 1.89491 A22 1.86142 -0.00005 0.00298 0.00063 0.00385 1.86527 A23 1.84259 -0.00015 0.00208 -0.00084 0.00116 1.84375 A24 1.88755 -0.00010 0.00190 0.00044 0.00253 1.89007 A25 1.95996 -0.00022 0.00388 0.00078 0.00465 1.96462 A26 1.92196 0.00014 -0.00346 -0.00159 -0.00515 1.91681 A27 1.97002 0.00003 0.00028 -0.00005 0.00029 1.97030 A28 1.91514 -0.00010 0.00266 0.00023 0.00289 1.91803 A29 1.89355 0.00036 -0.00395 0.00047 -0.00349 1.89006 A30 1.79592 -0.00022 0.00035 0.00012 0.00053 1.79646 A31 2.04629 0.00013 0.00118 0.00074 0.00176 2.04804 A32 1.77602 0.00023 0.00074 0.00028 0.00040 1.77642 A33 1.82196 -0.00038 -0.00103 -0.00099 -0.00199 1.81996 A34 1.88954 0.00033 -0.00410 0.00023 -0.00371 1.88583 D1 0.00312 0.00001 -0.00085 -0.00021 -0.00106 0.00206 D2 3.13649 0.00002 -0.00135 0.00004 -0.00131 3.13519 D3 -3.13654 -0.00001 -0.00075 -0.00023 -0.00098 -3.13752 D4 -0.00316 0.00001 -0.00124 0.00002 -0.00123 -0.00439 D5 0.01034 -0.00002 0.00441 0.00062 0.00502 0.01536 D6 -3.13540 -0.00002 0.00395 0.00038 0.00433 -3.13107 D7 -3.13319 -0.00001 0.00431 0.00064 0.00495 -3.12825 D8 0.00426 -0.00001 0.00385 0.00040 0.00425 0.00851 D9 -0.01637 0.00003 -0.00551 -0.00058 -0.00609 -0.02245 D10 3.09720 0.00007 -0.01279 -0.00163 -0.01443 3.08278 D11 3.13345 0.00001 -0.00502 -0.00083 -0.00585 3.12761 D12 -0.03616 0.00005 -0.01230 -0.00188 -0.01419 -0.05035 D13 0.01622 -0.00005 0.00831 0.00096 0.00927 0.02549 D14 -3.10636 -0.00006 0.01639 0.00242 0.01877 -3.08758 D15 -3.09582 -0.00010 0.01590 0.00202 0.01786 -3.07796 D16 0.06478 -0.00011 0.02398 0.00348 0.02736 0.09215 D17 0.67755 -0.00001 -0.04453 -0.01536 -0.05984 0.61772 D18 2.80576 -0.00006 -0.04177 -0.01439 -0.05616 2.74960 D19 -1.33843 -0.00013 -0.04546 -0.01468 -0.06022 -1.39865 D20 -2.49325 0.00003 -0.05205 -0.01642 -0.06838 -2.56163 D21 -0.36504 -0.00002 -0.04928 -0.01546 -0.06470 -0.42975 D22 1.77395 -0.00009 -0.05297 -0.01574 -0.06876 1.70519 D23 -0.00299 0.00003 -0.00485 -0.00056 -0.00540 -0.00839 D24 3.13969 0.00002 -0.00425 -0.00023 -0.00446 3.13523 D25 3.11996 0.00004 -0.01280 -0.00202 -0.01484 3.10512 D26 -0.02054 0.00003 -0.01220 -0.00168 -0.01390 -0.03444 D27 -1.44579 0.00016 0.00086 0.00589 0.00675 -1.43904 D28 0.69403 -0.00001 0.00450 0.00557 0.00999 0.70401 D29 2.69011 -0.00017 0.00291 0.00469 0.00758 2.69770 D30 1.71466 0.00015 0.00889 0.00734 0.01624 1.73090 D31 -2.42870 -0.00003 0.01253 0.00703 0.01947 -2.40923 D32 -0.43262 -0.00019 0.01094 0.00615 0.01707 -0.41555 D33 -0.01041 0.00000 -0.00156 -0.00023 -0.00179 -0.01220 D34 3.13533 0.00000 -0.00110 0.00001 -0.00109 3.13424 D35 3.13009 0.00001 -0.00216 -0.00057 -0.00273 3.12736 D36 -0.00735 0.00001 -0.00170 -0.00033 -0.00203 -0.00938 D37 -0.02880 0.00007 0.04245 0.01614 0.05855 0.02976 D38 1.93597 0.00039 0.03794 0.01617 0.05402 1.98999 D39 2.13459 0.00019 0.04466 0.01727 0.06187 2.19647 D40 -2.18382 0.00050 0.04015 0.01730 0.05734 -2.12648 D41 -2.17400 -0.00006 0.04938 0.01682 0.06628 -2.10772 D42 -0.20923 0.00025 0.04486 0.01684 0.06174 -0.14748 D43 -1.15114 -0.00004 -0.00348 -0.00187 -0.00526 -1.15640 D44 1.01484 -0.00029 0.00089 -0.00181 -0.00092 1.01392 D45 3.02771 -0.00003 -0.00233 -0.00112 -0.00341 3.02430 D46 0.78290 -0.00018 -0.01875 -0.00841 -0.02735 0.75555 D47 -1.13057 0.00003 -0.01654 -0.00751 -0.02407 -1.15463 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.140664 0.001800 NO RMS Displacement 0.030294 0.001200 NO Predicted change in Energy=-2.529583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.647879 0.853434 -0.129371 2 6 0 -5.256729 0.834460 -0.056489 3 6 0 -4.529237 2.034320 0.072742 4 6 0 -5.222840 3.255517 0.100007 5 6 0 -6.625373 3.265218 0.029833 6 6 0 -7.337133 2.071995 -0.076913 7 1 0 -2.645248 1.104963 -0.377176 8 1 0 -7.202319 -0.078868 -0.225350 9 1 0 -4.728421 -0.116549 -0.091857 10 6 0 -3.049739 1.944781 0.222619 11 6 0 -4.481321 4.560754 0.166972 12 1 0 -7.160246 4.214238 0.057269 13 1 0 -8.424280 2.084136 -0.124103 14 1 0 -4.180331 4.826480 1.200323 15 8 0 -3.329418 4.507425 -0.676409 16 16 0 -2.099021 3.434845 -0.242287 17 8 0 -1.515179 3.899964 1.020414 18 1 0 -5.060376 5.408874 -0.256509 19 1 0 -2.814654 1.696641 1.284208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.433924 1.409116 0.000000 4 C 2.802384 2.426347 1.404689 0.000000 5 C 2.417137 2.790918 2.431202 1.404322 0.000000 6 C 1.400969 2.420742 2.812134 2.429457 1.393476 7 H 4.018175 2.644966 2.148382 3.390659 4.546841 8 H 1.088946 2.155923 3.420496 3.891313 3.403071 9 H 2.150952 1.088475 2.166334 3.413516 3.879380 10 C 3.776446 2.486266 1.489763 2.540754 3.816527 11 C 4.304186 3.812671 2.528645 1.502657 2.508821 12 H 3.404755 3.880621 3.416796 2.162063 1.089716 13 H 2.161078 3.405825 3.900332 3.416369 2.157479 14 H 4.862301 4.321392 3.031391 2.182989 3.128229 15 O 4.966194 4.193984 2.849042 2.398987 3.592378 16 S 5.231495 4.094831 2.822528 3.147628 4.537696 17 O 6.078483 4.955424 3.669231 3.874172 5.243877 18 H 4.825802 4.582994 3.431929 2.188708 2.669545 19 H 4.171668 2.916257 2.126375 3.103512 4.307606 6 7 8 9 10 6 C 0.000000 7 H 4.799906 0.000000 8 H 2.160190 4.710776 0.000000 9 H 3.405192 2.431688 2.477785 0.000000 10 C 4.299727 1.108450 4.641094 2.676929 0.000000 11 C 3.795927 3.950919 5.392944 4.690972 2.982589 12 H 2.153717 5.499232 4.302604 4.969078 4.698302 13 H 1.088238 5.866860 2.486368 4.301562 5.387516 14 H 4.379944 4.323734 5.935266 5.138449 3.246279 15 O 4.727842 3.483443 6.019709 4.866214 2.730131 16 S 5.415027 2.396855 6.195976 4.421399 1.827647 17 O 6.200060 3.323003 7.051709 5.262551 2.610382 18 H 4.043592 4.936706 5.891027 5.537834 4.033878 19 H 4.737759 1.771716 4.968179 2.973838 1.115262 11 12 13 14 15 11 C 0.000000 12 H 2.703470 0.000000 13 H 4.665328 2.483548 0.000000 14 H 1.108611 3.249816 5.223567 0.000000 15 O 1.428641 3.911456 5.668773 2.085179 0.000000 16 S 2.666555 5.129638 6.468947 2.889571 1.689012 17 O 3.156423 5.735259 7.234834 2.827337 2.557279 18 H 1.110832 2.436199 4.731518 1.798895 1.996283 19 H 3.497019 5.169898 5.796671 3.415845 3.465473 16 17 18 19 16 S 0.000000 17 O 1.466841 0.000000 18 H 3.559019 4.059035 0.000000 19 H 2.421501 2.571547 4.604102 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 -3.027155 -0.883806 -0.067566 2 6 0 -1.761328 -1.465699 -0.074797 3 6 0 -0.605238 -0.668536 0.041803 4 6 0 -0.742597 0.726082 0.138377 5 6 0 -2.022463 1.303970 0.148735 6 6 0 -3.160542 0.505505 0.053839 7 1 0 0.719548 -2.257513 -0.537540 8 1 0 -3.915371 -1.507778 -0.154358 9 1 0 -1.665767 -2.546342 -0.163435 10 6 0 0.715939 -1.354054 0.104652 11 6 0 0.466366 1.616714 0.194594 12 1 0 -2.125161 2.385804 0.229784 13 1 0 -4.150427 0.957340 0.069172 14 1 0 0.892751 1.691225 1.215213 15 8 0 1.460923 1.141531 -0.714292 16 16 0 2.168290 -0.354771 -0.377433 17 8 0 2.943515 -0.222562 0.860779 18 1 0 0.263304 2.644628 -0.174334 19 1 0 0.875091 -1.723847 1.144715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3846251 0.6924643 0.5718745 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 341.4342831626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001300 -0.000945 -0.000798 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783053620602E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000469136 0.000340990 -0.000047532 2 6 0.000127273 0.000254775 0.000027135 3 6 0.001234584 -0.000592401 0.000141704 4 6 -0.000537865 0.000348199 -0.000114143 5 6 0.000426518 0.000479301 -0.000105525 6 6 -0.000026283 -0.000695174 0.000007857 7 1 0.000457976 0.000166124 0.000537849 8 1 0.000086562 -0.000134617 0.000041092 9 1 -0.000028046 -0.000068468 0.000055713 10 6 -0.002313992 -0.001738672 0.000597619 11 6 -0.001558379 0.000944717 0.000564344 12 1 -0.000087863 -0.000040619 -0.000042170 13 1 -0.000036785 0.000151934 -0.000043701 14 1 0.000406732 -0.000678995 0.000194845 15 8 0.002954141 -0.001824425 0.000225382 16 16 -0.001937316 0.004025121 -0.001543829 17 8 0.000611929 -0.000482527 0.000209519 18 1 0.000358413 -0.000521378 -0.000269457 19 1 0.000331539 0.000066117 -0.000436703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025121 RMS 0.000965713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990143 RMS 0.000430366 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 13 14 15 16 17 18 19 20 DE= -5.33D-05 DEPred=-2.53D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 3.0149D+00 6.7729D-01 Trust test= 2.11D+00 RLast= 2.26D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00571 0.01381 0.01862 0.01941 Eigenvalues --- 0.02024 0.02074 0.02136 0.02156 0.02199 Eigenvalues --- 0.02297 0.05385 0.06952 0.07269 0.08294 Eigenvalues --- 0.09807 0.11988 0.12189 0.12583 0.13248 Eigenvalues --- 0.15858 0.15981 0.16001 0.16018 0.16874 Eigenvalues --- 0.19669 0.21998 0.22127 0.22771 0.24427 Eigenvalues --- 0.24818 0.30030 0.33661 0.33686 0.33721 Eigenvalues --- 0.33795 0.36656 0.37323 0.38020 0.39081 Eigenvalues --- 0.39540 0.39890 0.40177 0.42039 0.44751 Eigenvalues --- 0.45907 0.46618 0.48457 0.55269 0.59718 Eigenvalues --- 0.92271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.23958033D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.01260 -6.14310 3.29543 0.22200 -0.38693 Iteration 1 RMS(Cart)= 0.05289239 RMS(Int)= 0.00175033 Iteration 2 RMS(Cart)= 0.00213843 RMS(Int)= 0.00024004 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00024003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00029 0.00002 0.00009 0.00015 2.63289 R2 2.64745 -0.00023 0.00070 0.00012 0.00092 2.64837 R3 2.05781 0.00007 -0.00006 0.00005 -0.00001 2.05780 R4 2.66284 -0.00006 -0.00061 -0.00004 -0.00071 2.66213 R5 2.05692 0.00004 -0.00026 -0.00003 -0.00029 2.05663 R6 2.65448 0.00047 -0.00032 0.00051 0.00008 2.65456 R7 2.81524 -0.00069 -0.00052 -0.00006 -0.00076 2.81448 R8 2.65378 -0.00017 0.00007 -0.00047 -0.00043 2.65336 R9 2.83961 -0.00009 0.00003 -0.00043 -0.00022 2.83939 R10 2.63329 0.00036 -0.00003 -0.00004 -0.00001 2.63327 R11 2.05927 0.00001 -0.00012 -0.00006 -0.00018 2.05908 R12 2.05647 0.00004 0.00000 0.00003 0.00003 2.05650 R13 2.09467 -0.00025 -0.00132 -0.00032 -0.00164 2.09303 R14 3.45375 0.00189 -0.00231 0.00088 -0.00162 3.45213 R15 2.10754 -0.00036 0.00141 0.00004 0.00145 2.10899 R16 2.09497 0.00013 -0.00132 -0.00038 -0.00170 2.09327 R17 2.69974 0.00088 0.00062 -0.00043 0.00038 2.70012 R18 2.09917 -0.00048 0.00025 0.00028 0.00053 2.09970 R19 3.19177 -0.00299 0.00230 -0.00013 0.00224 3.19401 R20 2.77193 0.00027 -0.00039 -0.00015 -0.00054 2.77139 A1 2.09573 0.00003 0.00061 0.00011 0.00073 2.09646 A2 2.09597 -0.00016 0.00018 0.00004 0.00021 2.09618 A3 2.09149 0.00013 -0.00079 -0.00015 -0.00095 2.09055 A4 2.10450 0.00011 -0.00172 -0.00042 -0.00228 2.10222 A5 2.08846 -0.00011 0.00103 0.00019 0.00130 2.08976 A6 2.09019 0.00000 0.00069 0.00021 0.00098 2.09117 A7 2.07959 -0.00023 0.00131 0.00019 0.00167 2.08126 A8 2.06096 0.00034 0.00642 0.00188 0.00890 2.06985 A9 2.14203 -0.00011 -0.00809 -0.00209 -0.01095 2.13108 A10 2.09230 0.00014 0.00031 0.00008 0.00041 2.09271 A11 2.10872 -0.00017 -0.00619 -0.00098 -0.00761 2.10111 A12 2.08182 0.00003 0.00554 0.00085 0.00680 2.08862 A13 2.10371 -0.00004 -0.00139 -0.00023 -0.00172 2.10198 A14 2.08860 0.00012 0.00026 0.00000 0.00031 2.08891 A15 2.09088 -0.00008 0.00113 0.00024 0.00141 2.09229 A16 2.09021 -0.00001 0.00058 0.00022 0.00085 2.09106 A17 2.09390 0.00016 -0.00082 -0.00018 -0.00102 2.09288 A18 2.09906 -0.00015 0.00023 -0.00004 0.00017 2.09923 A19 1.93211 0.00032 0.00571 0.00158 0.00768 1.93978 A20 2.02863 -0.00026 -0.00818 -0.00206 -0.01143 2.01721 A21 1.89491 0.00055 -0.00359 0.00015 -0.00315 1.89177 A22 1.86527 -0.00011 0.00505 0.00072 0.00621 1.87148 A23 1.84375 -0.00030 -0.00111 -0.00041 -0.00163 1.84212 A24 1.89007 -0.00024 0.00269 0.00013 0.00309 1.89317 A25 1.96462 -0.00038 0.00484 0.00091 0.00570 1.97032 A26 1.91681 0.00030 -0.00759 -0.00064 -0.00843 1.90838 A27 1.97030 -0.00003 0.00060 0.00006 0.00078 1.97109 A28 1.91803 -0.00016 0.00231 0.00059 0.00293 1.92096 A29 1.89006 0.00054 -0.00006 -0.00061 -0.00070 1.88937 A30 1.79646 -0.00027 -0.00043 -0.00041 -0.00074 1.79572 A31 2.04804 0.00014 0.00386 0.00332 0.00671 2.05475 A32 1.77642 0.00029 -0.00007 0.00118 -0.00016 1.77626 A33 1.81996 -0.00048 -0.00446 -0.00096 -0.00529 1.81467 A34 1.88583 0.00049 -0.00088 0.00036 -0.00025 1.88558 D1 0.00206 0.00002 -0.00160 0.00077 -0.00082 0.00124 D2 3.13519 0.00003 -0.00055 -0.00127 -0.00182 3.13336 D3 -3.13752 0.00001 -0.00212 0.00165 -0.00047 -3.13798 D4 -0.00439 0.00002 -0.00107 -0.00040 -0.00147 -0.00586 D5 0.01536 -0.00004 0.00528 0.00113 0.00642 0.02177 D6 -3.13107 -0.00004 0.00413 0.00148 0.00561 -3.12546 D7 -3.12825 -0.00003 0.00580 0.00026 0.00607 -3.12218 D8 0.00851 -0.00003 0.00465 0.00061 0.00526 0.01377 D9 -0.02245 0.00004 -0.00602 -0.00210 -0.00813 -0.03059 D10 3.08278 0.00013 -0.01528 -0.00311 -0.01840 3.06437 D11 3.12761 0.00004 -0.00707 -0.00006 -0.00713 3.12048 D12 -0.05035 0.00012 -0.01633 -0.00107 -0.01740 -0.06774 D13 0.02549 -0.00008 0.00996 0.00155 0.01152 0.03701 D14 -3.08758 -0.00011 0.02095 0.00348 0.02442 -3.06316 D15 -3.07796 -0.00018 0.01929 0.00252 0.02172 -3.05624 D16 0.09215 -0.00021 0.03029 0.00444 0.03462 0.12677 D17 0.61772 0.00006 -0.08149 -0.02150 -0.10286 0.51486 D18 2.74960 -0.00001 -0.07619 -0.02080 -0.09690 2.65269 D19 -1.39865 -0.00007 -0.08121 -0.02197 -0.10330 -1.50195 D20 -2.56163 0.00015 -0.09083 -0.02249 -0.11314 -2.67477 D21 -0.42975 0.00008 -0.08554 -0.02179 -0.10719 -0.53693 D22 1.70519 0.00001 -0.09056 -0.02296 -0.11358 1.59161 D23 -0.00839 0.00006 -0.00635 0.00034 -0.00601 -0.01440 D24 3.13523 0.00004 -0.00385 -0.00204 -0.00587 3.12936 D25 3.10512 0.00009 -0.01740 -0.00159 -0.01905 3.08608 D26 -0.03444 0.00007 -0.01490 -0.00396 -0.01891 -0.05335 D27 -1.43904 0.00028 0.01678 0.00463 0.02145 -1.41759 D28 0.70401 0.00003 0.01760 0.00556 0.02304 0.72705 D29 2.69770 -0.00013 0.01268 0.00469 0.01734 2.71503 D30 1.73090 0.00025 0.02782 0.00656 0.03442 1.76532 D31 -2.40923 0.00000 0.02863 0.00748 0.03601 -2.37322 D32 -0.41555 -0.00016 0.02372 0.00662 0.03031 -0.38524 D33 -0.01220 0.00000 -0.00129 -0.00169 -0.00299 -0.01519 D34 3.13424 0.00000 -0.00014 -0.00203 -0.00218 3.13206 D35 3.12736 0.00002 -0.00380 0.00069 -0.00313 3.12424 D36 -0.00938 0.00002 -0.00265 0.00034 -0.00231 -0.01170 D37 0.02976 0.00008 0.08213 0.02576 0.10787 0.13763 D38 1.98999 0.00056 0.07968 0.02626 0.10581 2.09581 D39 2.19647 0.00024 0.08796 0.02698 0.11489 2.31136 D40 -2.12648 0.00072 0.08551 0.02748 0.11283 -2.01365 D41 -2.10772 -0.00027 0.09048 0.02692 0.11756 -1.99016 D42 -0.14748 0.00021 0.08803 0.02742 0.11550 -0.03198 D43 -1.15640 -0.00002 -0.00595 0.00335 -0.00237 -1.15877 D44 1.01392 -0.00040 -0.00347 0.00446 0.00106 1.01498 D45 3.02430 0.00002 -0.00278 0.00381 0.00112 3.02542 D46 0.75555 -0.00032 -0.04163 -0.01772 -0.05960 0.69595 D47 -1.15463 -0.00008 -0.03639 -0.01727 -0.05361 -1.20825 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.248395 0.001800 NO RMS Displacement 0.053132 0.001200 NO Predicted change in Energy=-1.412807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.647476 0.852842 -0.164311 2 6 0 -5.256839 0.833839 -0.080930 3 6 0 -4.534905 2.032700 0.080592 4 6 0 -5.230234 3.252648 0.119571 5 6 0 -6.632197 3.262057 0.042778 6 6 0 -7.339915 2.068976 -0.089304 7 1 0 -2.637729 1.068809 -0.245731 8 1 0 -7.200089 -0.077564 -0.285772 9 1 0 -4.725923 -0.114813 -0.132175 10 6 0 -3.058984 1.956650 0.265170 11 6 0 -4.480464 4.552867 0.189554 12 1 0 -7.168587 4.209572 0.084875 13 1 0 -8.426960 2.078539 -0.139675 14 1 0 -4.149748 4.804820 1.216284 15 8 0 -3.354537 4.497744 -0.688417 16 16 0 -2.116030 3.411006 -0.311757 17 8 0 -1.438482 3.895358 0.895355 18 1 0 -5.063458 5.410841 -0.208661 19 1 0 -2.847187 1.805739 1.350478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.432078 1.408739 0.000000 4 C 2.801470 2.427251 1.404733 0.000000 5 C 2.418148 2.793413 2.431333 1.404096 0.000000 6 C 1.401456 2.421743 2.810385 2.428058 1.393469 7 H 4.016384 2.634787 2.152869 3.409352 4.566108 8 H 1.088939 2.156117 3.419159 3.890366 3.403456 9 H 2.151687 1.088319 2.166465 3.414308 3.881719 10 C 3.778905 2.492199 1.489361 2.532812 3.810695 11 C 4.302482 3.808817 2.523108 1.502538 2.513501 12 H 3.406067 3.883020 3.416880 2.161971 1.089620 13 H 2.160903 3.406229 3.898552 3.415376 2.157586 14 H 4.874712 4.321701 3.020396 2.186199 3.149569 15 O 4.939984 4.172767 2.839204 2.391934 3.578354 16 S 5.205762 4.069367 2.811515 3.147918 4.532510 17 O 6.124820 4.990579 3.704209 3.923302 5.301191 18 H 4.825602 4.582865 3.431453 2.189371 2.672346 19 H 4.200571 2.966469 2.124267 3.047554 4.261131 6 7 8 9 10 6 C 0.000000 7 H 4.809922 0.000000 8 H 2.160042 4.704349 0.000000 9 H 3.406425 2.403000 2.479210 0.000000 10 C 4.297050 1.107582 4.646538 2.688406 0.000000 11 C 3.797886 3.965325 5.391028 4.685189 2.960855 12 H 2.154494 5.522894 4.303244 4.971320 4.690096 13 H 1.088253 5.877584 2.485022 4.302153 5.384600 14 H 4.400747 4.287361 5.949657 5.133528 3.194754 15 O 4.705432 3.530917 5.990312 4.844149 2.730171 16 S 5.398102 2.400503 6.165911 4.390352 1.826789 17 O 6.255569 3.275615 7.097555 5.286261 2.604179 18 H 4.045314 4.973808 5.890138 5.536482 4.021674 19 H 4.725132 1.770542 5.017160 3.068619 1.116031 11 12 13 14 15 11 C 0.000000 12 H 2.711976 0.000000 13 H 4.669638 2.485000 0.000000 14 H 1.107713 3.278383 5.250311 0.000000 15 O 1.428840 3.902307 5.646516 2.086753 0.000000 16 S 2.673146 5.130629 6.452357 2.900627 1.690198 17 O 3.191258 5.795663 7.294583 2.877687 2.557825 18 H 1.111114 2.441471 4.735202 1.797941 1.996076 19 H 3.400301 5.104376 5.781767 3.272485 3.414876 16 17 18 19 16 S 0.000000 17 O 1.466557 0.000000 18 H 3.563327 4.081175 0.000000 19 H 2.423736 2.560878 4.509936 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 -3.019630 -0.894739 -0.100477 2 6 0 -1.751080 -1.470549 -0.080215 3 6 0 -0.604422 -0.666404 0.071677 4 6 0 -0.751174 0.727493 0.165432 5 6 0 -2.033715 1.298803 0.152075 6 6 0 -3.164053 0.493224 0.029058 7 1 0 0.735730 -2.295503 -0.358292 8 1 0 -3.902376 -1.522015 -0.214814 9 1 0 -1.646625 -2.549813 -0.173588 10 6 0 0.722767 -1.332148 0.188074 11 6 0 0.458495 1.616639 0.226593 12 1 0 -2.143946 2.379538 0.236537 13 1 0 -4.157285 0.937953 0.027907 14 1 0 0.896714 1.678724 1.242042 15 8 0 1.437909 1.147767 -0.702111 16 16 0 2.149343 -0.355877 -0.402633 17 8 0 3.004284 -0.225858 0.781832 18 1 0 0.254942 2.649670 -0.128354 19 1 0 0.892702 -1.593712 1.259629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4016991 0.6912607 0.5708974 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 341.4163042097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001046 -0.001615 -0.001697 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) = -0.784282738299E-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 -0.000687488 0.000584741 -0.000082124 2 6 0.000217193 0.000485576 0.000186485 3 6 0.001579729 -0.001200108 0.000352472 4 6 -0.001012930 0.000621457 -0.000304912 5 6 0.000685128 0.000550322 -0.000134840 6 6 0.000029986 -0.001058446 -0.000007041 7 1 0.000544006 0.000229046 0.000465276 8 1 0.000108832 -0.000167096 0.000072186 9 1 -0.000031871 -0.000079002 0.000086408 10 6 -0.003316132 -0.002119887 0.001153920 11 6 -0.001716513 0.001064917 0.000499799 12 1 -0.000112496 -0.000051530 -0.000106933 13 1 -0.000043659 0.000191057 -0.000086332 14 1 0.000493616 -0.000828354 0.000221533 15 8 0.003548636 -0.001887978 0.000121904 16 16 -0.002009010 0.004844862 -0.001890100 17 8 0.000825661 -0.000431061 0.000260464 18 1 0.000307706 -0.000611873 -0.000153191 19 1 0.000589607 -0.000136643 -0.000654973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844862 RMS 0.001191499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372208 RMS 0.000540441 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 20 21 DE= -1.23D-04 DEPred=-1.41D-05 R= 8.70D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 3.0149D+00 1.1992D+00 Trust test= 8.70D+00 RLast= 4.00D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00028 0.00578 0.01525 0.01875 0.01944 Eigenvalues --- 0.02024 0.02078 0.02138 0.02157 0.02200 Eigenvalues --- 0.02297 0.05414 0.06891 0.07364 0.07898 Eigenvalues --- 0.09379 0.11558 0.12140 0.12478 0.13053 Eigenvalues --- 0.14549 0.15965 0.16001 0.16014 0.16052 Eigenvalues --- 0.18859 0.21997 0.22134 0.22783 0.23901 Eigenvalues --- 0.24747 0.30124 0.33661 0.33686 0.33721 Eigenvalues --- 0.33776 0.35524 0.37332 0.37791 0.38375 Eigenvalues --- 0.39071 0.39801 0.40181 0.41486 0.43152 Eigenvalues --- 0.45476 0.46456 0.48359 0.48672 0.57054 Eigenvalues --- 0.60490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.90231111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.86904 0.00000 -4.96820 0.00000 3.09916 Iteration 1 RMS(Cart)= 0.10840540 RMS(Int)= 0.03467332 Iteration 2 RMS(Cart)= 0.04390009 RMS(Int)= 0.00288794 Iteration 3 RMS(Cart)= 0.00151490 RMS(Int)= 0.00259077 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00259077 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00259077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00037 0.00167 0.00112 0.00321 2.63610 R2 2.64837 -0.00048 0.00011 -0.00084 0.00034 2.64870 R3 2.05780 0.00008 0.00034 0.00002 0.00036 2.05815 R4 2.66213 -0.00026 -0.00165 -0.00283 -0.00512 2.65701 R5 2.05663 0.00005 -0.00009 -0.00030 -0.00039 2.05624 R6 2.65456 0.00078 0.00173 0.00271 0.00320 2.65777 R7 2.81448 -0.00089 -0.00531 -0.00242 -0.00938 2.80510 R8 2.65336 -0.00033 -0.00185 -0.00201 -0.00428 2.64908 R9 2.83939 0.00002 -0.00064 0.00067 0.00172 2.84110 R10 2.63327 0.00049 0.00187 0.00112 0.00363 2.63691 R11 2.05908 0.00001 -0.00045 -0.00005 -0.00049 2.05859 R12 2.05650 0.00005 0.00017 0.00007 0.00024 2.05674 R13 2.09303 -0.00019 -0.00471 -0.00011 -0.00482 2.08821 R14 3.45213 0.00275 0.00517 -0.00003 0.00301 3.45514 R15 2.10899 -0.00051 0.00031 0.00118 0.00149 2.11049 R16 2.09327 0.00016 -0.00190 -0.00208 -0.00397 2.08930 R17 2.70012 0.00114 0.00782 -0.00095 0.00898 2.70909 R18 2.09970 -0.00058 -0.00282 0.00028 -0.00254 2.09716 R19 3.19401 -0.00337 -0.01511 0.00940 -0.00510 3.18891 R20 2.77139 0.00045 -0.00054 -0.00113 -0.00167 2.76972 A1 2.09646 0.00005 0.00117 0.00096 0.00232 2.09878 A2 2.09618 -0.00021 -0.00201 -0.00030 -0.00241 2.09376 A3 2.09055 0.00016 0.00085 -0.00066 0.00009 2.09064 A4 2.10222 0.00018 -0.00236 -0.00230 -0.00618 2.09603 A5 2.08976 -0.00015 0.00074 0.00123 0.00273 2.09249 A6 2.09117 -0.00003 0.00161 0.00109 0.00346 2.09463 A7 2.08126 -0.00030 0.00044 0.00187 0.00405 2.08531 A8 2.06985 0.00043 0.01636 0.01276 0.03526 2.10511 A9 2.13108 -0.00012 -0.01742 -0.01466 -0.03977 2.09131 A10 2.09271 0.00011 0.00229 0.00012 0.00280 2.09551 A11 2.10111 -0.00025 -0.01236 -0.01023 -0.02756 2.07355 A12 2.08862 0.00014 0.00932 0.00984 0.02377 2.11239 A13 2.10198 -0.00002 -0.00318 -0.00176 -0.00602 2.09596 A14 2.08891 0.00015 0.00227 0.00104 0.00385 2.09276 A15 2.09229 -0.00012 0.00091 0.00072 0.00217 2.09446 A16 2.09106 -0.00001 0.00099 0.00108 0.00249 2.09355 A17 2.09288 0.00019 0.00097 -0.00069 0.00007 2.09295 A18 2.09923 -0.00018 -0.00197 -0.00039 -0.00257 2.09666 A19 1.93978 0.00030 0.01860 0.00759 0.03025 1.97003 A20 2.01721 -0.00024 -0.02181 -0.01222 -0.04576 1.97145 A21 1.89177 0.00080 0.00381 0.00318 0.00953 1.90129 A22 1.87148 -0.00012 0.00873 0.00433 0.01833 1.88982 A23 1.84212 -0.00039 -0.00880 -0.00663 -0.01669 1.82543 A24 1.89317 -0.00038 -0.00023 0.00401 0.00599 1.89916 A25 1.97032 -0.00053 0.00233 0.00330 0.00478 1.97510 A26 1.90838 0.00048 -0.01420 -0.00517 -0.02149 1.88689 A27 1.97109 -0.00008 0.00325 0.00039 0.00511 1.97620 A28 1.92096 -0.00019 -0.00079 0.00238 0.00187 1.92283 A29 1.88937 0.00062 0.01709 -0.00275 0.01408 1.90345 A30 1.79572 -0.00027 -0.00836 0.00179 -0.00552 1.79020 A31 2.05475 0.00018 0.01733 0.00910 0.02046 2.07522 A32 1.77626 0.00028 -0.00153 0.00187 -0.01388 1.76238 A33 1.81467 -0.00045 -0.01498 -0.00335 -0.01625 1.79842 A34 1.88558 0.00057 0.01519 0.00022 0.01845 1.90403 D1 0.00124 0.00003 -0.00083 -0.00002 -0.00068 0.00056 D2 3.13336 0.00005 -0.00256 0.00181 -0.00069 3.13267 D3 -3.13798 0.00001 -0.00016 -0.00085 -0.00088 -3.13887 D4 -0.00586 0.00003 -0.00188 0.00098 -0.00090 -0.00676 D5 0.02177 -0.00007 0.00711 0.00057 0.00778 0.02955 D6 -3.12546 -0.00008 0.00580 -0.00004 0.00566 -3.11980 D7 -3.12218 -0.00005 0.00643 0.00140 0.00798 -3.11420 D8 0.01377 -0.00006 0.00512 0.00078 0.00586 0.01964 D9 -0.03059 0.00007 -0.00887 -0.00065 -0.00984 -0.04043 D10 3.06437 0.00021 -0.01964 -0.00167 -0.02120 3.04317 D11 3.12048 0.00005 -0.00715 -0.00248 -0.00982 3.11067 D12 -0.06774 0.00019 -0.01791 -0.00351 -0.02117 -0.08892 D13 0.03701 -0.00012 0.01239 0.00081 0.01350 0.05051 D14 -3.06316 -0.00017 0.02615 0.00818 0.03466 -3.02850 D15 -3.05624 -0.00028 0.02245 0.00109 0.02269 -3.03355 D16 0.12677 -0.00033 0.03620 0.00846 0.04385 0.17062 D17 0.51486 0.00018 -0.15003 -0.11533 -0.26378 0.25107 D18 2.65269 0.00007 -0.13967 -0.11265 -0.25040 2.40229 D19 -1.50195 0.00002 -0.15189 -0.11339 -0.26645 -1.76840 D20 -2.67477 0.00032 -0.16041 -0.11589 -0.27394 -2.94871 D21 -0.53693 0.00021 -0.15005 -0.11322 -0.26056 -0.79749 D22 1.59161 0.00016 -0.16227 -0.11396 -0.27660 1.31500 D23 -0.01440 0.00007 -0.00615 -0.00022 -0.00637 -0.02076 D24 3.12936 0.00008 -0.00672 0.00172 -0.00485 3.12451 D25 3.08608 0.00011 -0.02050 -0.00801 -0.02924 3.05683 D26 -0.05335 0.00012 -0.02106 -0.00607 -0.02773 -0.08108 D27 -1.41759 0.00037 0.04634 0.04758 0.09421 -1.32338 D28 0.72705 0.00010 0.03655 0.04915 0.08432 0.81138 D29 2.71503 0.00003 0.01932 0.04837 0.06729 2.78232 D30 1.76532 0.00032 0.06036 0.05516 0.11610 1.88142 D31 -2.37322 0.00006 0.05056 0.05673 0.10621 -2.26701 D32 -0.38524 -0.00002 0.03334 0.05595 0.08917 -0.29606 D33 -0.01519 0.00002 -0.00357 -0.00042 -0.00418 -0.01937 D34 3.13206 0.00003 -0.00226 0.00020 -0.00207 3.12999 D35 3.12424 0.00001 -0.00301 -0.00237 -0.00570 3.11854 D36 -0.01170 0.00002 -0.00170 -0.00175 -0.00358 -0.01528 D37 0.13763 0.00013 0.16270 0.14176 0.30348 0.44111 D38 2.09581 0.00070 0.17369 0.14157 0.31342 2.40923 D39 2.31136 0.00026 0.17873 0.14654 0.32479 2.63614 D40 -2.01365 0.00083 0.18972 0.14635 0.33473 -1.67892 D41 -1.99016 -0.00045 0.17308 0.14295 0.31757 -1.67259 D42 -0.03198 0.00012 0.18407 0.14276 0.32751 0.29553 D43 -1.15877 0.00003 0.00386 0.01055 0.01746 -1.14131 D44 1.01498 -0.00044 -0.00352 0.01278 0.01018 1.02516 D45 3.02542 0.00005 0.01146 0.01156 0.02429 3.04971 D46 0.69595 -0.00049 -0.09847 -0.09849 -0.19872 0.49722 D47 -1.20825 -0.00031 -0.08646 -0.09565 -0.18092 -1.38917 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.732941 0.001800 NO RMS Displacement 0.147265 0.001200 NO Predicted change in Energy=-5.091889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.643243 0.851514 -0.247127 2 6 0 -5.254111 0.833219 -0.121004 3 6 0 -4.551720 2.028387 0.113817 4 6 0 -5.255296 3.244829 0.171190 5 6 0 -6.652327 3.254201 0.055645 6 6 0 -7.346036 2.059601 -0.141369 7 1 0 -2.621064 1.042339 0.111575 8 1 0 -7.185427 -0.075888 -0.426468 9 1 0 -4.715194 -0.109100 -0.195815 10 6 0 -3.090383 2.007825 0.373626 11 6 0 -4.477601 4.527292 0.275271 12 1 0 -7.196034 4.196214 0.116430 13 1 0 -8.431535 2.064826 -0.220357 14 1 0 -4.067909 4.706659 1.286387 15 8 0 -3.416379 4.484342 -0.687613 16 16 0 -2.191787 3.338373 -0.501096 17 8 0 -1.240290 3.813327 0.507499 18 1 0 -5.057538 5.417980 -0.044012 19 1 0 -2.915869 2.116691 1.471342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394965 0.000000 3 C 2.426886 1.406030 0.000000 4 C 2.798097 2.429248 1.406429 0.000000 5 C 2.421705 2.801315 2.432808 1.401833 0.000000 6 C 1.401634 2.424990 2.806117 2.423562 1.395391 7 H 4.042648 2.651558 2.167886 3.434195 4.598537 8 H 1.089128 2.156331 3.414131 3.887128 3.406775 9 H 2.154712 1.088115 2.165975 3.416906 3.889410 10 C 3.787506 2.511190 1.484395 2.501601 3.787085 11 C 4.298168 3.795548 2.505212 1.503447 2.529512 12 H 3.409512 3.890653 3.419339 2.162082 1.089359 13 H 2.161210 3.409215 3.894350 3.410896 2.157862 14 H 4.883252 4.288515 2.963466 2.188720 3.209919 15 O 4.878946 4.126621 2.821879 2.378140 3.540768 16 S 5.105333 3.974682 2.768297 3.137803 4.495939 17 O 6.207551 5.038534 3.782402 4.068976 5.459574 18 H 4.838215 4.589619 3.430758 2.192716 2.689837 19 H 4.295011 3.106484 2.127600 2.904481 4.154425 6 7 8 9 10 6 C 0.000000 7 H 4.839852 0.000000 8 H 2.160414 4.730045 0.000000 9 H 3.409920 2.409499 2.481200 0.000000 10 C 4.287013 1.105031 4.663838 2.728671 0.000000 11 C 3.806706 3.952016 5.386467 4.666317 2.877806 12 H 2.157332 5.556735 4.306473 4.978735 4.659568 13 H 1.088381 5.909080 2.485542 4.305548 5.374380 14 H 4.448766 4.111057 5.960330 5.080102 3.012042 15 O 4.649726 3.621962 5.921960 4.798801 2.713971 16 S 5.322682 2.414833 6.049726 4.283206 1.828380 17 O 6.385665 3.121165 7.165399 5.287253 2.588553 18 H 4.065146 5.010674 5.903962 5.539753 3.958950 19 H 4.714920 1.757871 5.161221 3.312270 1.116821 11 12 13 14 15 11 C 0.000000 12 H 2.743122 0.000000 13 H 4.684333 2.486505 0.000000 14 H 1.105611 3.378538 5.318909 0.000000 15 O 1.433591 3.874957 5.587859 2.090596 0.000000 16 S 2.690952 5.114657 6.374574 2.930381 1.687501 17 O 3.323231 5.980838 7.436466 3.065964 2.571754 18 H 1.109772 2.468120 4.760104 1.804247 1.994820 19 H 3.111365 4.947729 5.769498 2.840658 3.243049 16 17 18 19 16 S 0.000000 17 O 1.465671 0.000000 18 H 3.570185 4.177375 0.000000 19 H 2.430497 2.571990 4.216818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981942 -0.938688 -0.184472 2 6 0 -1.705343 -1.489658 -0.071968 3 6 0 -0.596543 -0.657585 0.162847 4 6 0 -0.779091 0.735129 0.234013 5 6 0 -2.066337 1.280794 0.132111 6 6 0 -3.166646 0.445574 -0.064979 7 1 0 0.807905 -2.308811 0.136195 8 1 0 -3.839681 -1.585459 -0.363835 9 1 0 -1.569780 -2.565909 -0.157402 10 6 0 0.746769 -1.239555 0.408314 11 6 0 0.431856 1.620101 0.337862 12 1 0 -2.206536 2.358727 0.203566 13 1 0 -4.167556 0.867561 -0.133379 14 1 0 0.885861 1.619444 1.345956 15 8 0 1.388806 1.181979 -0.635524 16 16 0 2.081172 -0.347742 -0.467478 17 8 0 3.148898 -0.283284 0.534520 18 1 0 0.235928 2.667963 0.029331 19 1 0 0.957140 -1.215869 1.504887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4301538 0.6916387 0.5717349 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 341.5037249824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001203 -0.003639 -0.005456 Ang= 0.76 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) = -0.785590208714E-01 A.U. after 18 cycles NFock= 17 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 -0.000698035 0.001031095 -0.000146196 2 6 0.000202295 0.000580006 0.000396676 3 6 0.000403475 -0.002413156 0.001361776 4 6 -0.001684908 0.001860088 -0.000551766 5 6 0.000798844 0.000086492 -0.000313705 6 6 0.000494859 -0.001139461 -0.000021040 7 1 0.000020825 0.000000035 -0.000481128 8 1 0.000047016 -0.000060317 0.000140069 9 1 -0.000030496 -0.000002488 0.000194467 10 6 -0.002384913 -0.003047774 0.002230304 11 6 -0.000997929 0.000055452 -0.001416496 12 1 -0.000041352 -0.000081996 -0.000154464 13 1 0.000014104 0.000090900 -0.000112164 14 1 0.000217370 -0.000247611 0.000084652 15 8 0.002468205 -0.000360341 0.000814978 16 16 -0.000209787 0.004041906 -0.001262209 17 8 0.000782452 0.000437594 -0.000362633 18 1 -0.000092291 -0.000302031 0.000529026 19 1 0.000690264 -0.000528391 -0.000930147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041906 RMS 0.001108623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004218174 RMS 0.000616017 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 21 22 DE= -1.31D-04 DEPred=-5.09D-05 R= 2.57D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 3.0149D+00 3.2621D+00 Trust test= 2.57D+00 RLast= 1.09D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00098 0.00599 0.01435 0.01894 0.01967 Eigenvalues --- 0.02024 0.02116 0.02144 0.02157 0.02201 Eigenvalues --- 0.02301 0.05598 0.06582 0.07235 0.07801 Eigenvalues --- 0.08896 0.10455 0.11994 0.12073 0.12684 Eigenvalues --- 0.14040 0.15912 0.16000 0.16000 0.16026 Eigenvalues --- 0.18344 0.21968 0.22009 0.22718 0.23148 Eigenvalues --- 0.24668 0.30462 0.33602 0.33662 0.33687 Eigenvalues --- 0.33721 0.34130 0.37088 0.37363 0.38297 Eigenvalues --- 0.39072 0.39694 0.40175 0.40403 0.42449 Eigenvalues --- 0.45063 0.46163 0.46864 0.48472 0.56131 Eigenvalues --- 0.60175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.58755123D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29757 2.25955 -7.65928 7.70854 -1.60638 Iteration 1 RMS(Cart)= 0.11425166 RMS(Int)= 0.05092754 Iteration 2 RMS(Cart)= 0.06346798 RMS(Int)= 0.00406268 Iteration 3 RMS(Cart)= 0.00349547 RMS(Int)= 0.00270835 Iteration 4 RMS(Cart)= 0.00000610 RMS(Int)= 0.00270835 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00270835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 0.00013 -0.00041 -0.00034 -0.00116 2.63494 R2 2.64870 -0.00104 -0.00338 -0.00027 -0.00480 2.64390 R3 2.05815 0.00000 0.00010 -0.00009 0.00001 2.05816 R4 2.65701 -0.00067 0.00303 -0.00041 0.00333 2.66035 R5 2.05624 -0.00003 0.00104 -0.00017 0.00086 2.05710 R6 2.65777 0.00184 0.00132 -0.00013 0.00268 2.66045 R7 2.80510 0.00020 0.00287 0.00050 0.00570 2.81080 R8 2.64908 -0.00069 0.00057 0.00112 0.00210 2.65118 R9 2.84110 0.00013 -0.00013 -0.00062 -0.00278 2.83832 R10 2.63691 0.00016 -0.00017 -0.00031 -0.00121 2.63569 R11 2.05859 -0.00006 0.00052 0.00006 0.00058 2.05917 R12 2.05674 -0.00001 -0.00011 0.00000 -0.00011 2.05663 R13 2.08821 0.00012 0.00540 -0.00076 0.00465 2.09285 R14 3.45514 0.00422 0.01036 0.00140 0.01390 3.46904 R15 2.11049 -0.00086 -0.00428 -0.00116 -0.00544 2.10504 R16 2.08930 0.00012 0.00454 0.00029 0.00483 2.09413 R17 2.70909 0.00041 -0.00161 -0.00122 -0.00495 2.70414 R18 2.09716 -0.00035 -0.00238 0.00084 -0.00154 2.09562 R19 3.18891 -0.00166 -0.01281 -0.00306 -0.01693 3.17198 R20 2.76972 0.00040 0.00150 -0.00065 0.00085 2.77057 A1 2.09878 0.00017 -0.00257 0.00013 -0.00255 2.09623 A2 2.09376 -0.00016 -0.00062 0.00018 -0.00038 2.09339 A3 2.09064 -0.00001 0.00318 -0.00031 0.00293 2.09357 A4 2.09603 0.00010 0.00799 0.00001 0.00979 2.10582 A5 2.09249 -0.00005 -0.00462 0.00025 -0.00527 2.08722 A6 2.09463 -0.00005 -0.00337 -0.00023 -0.00450 2.09013 A7 2.08531 -0.00029 -0.00655 0.00036 -0.00822 2.07709 A8 2.10511 0.00022 -0.03106 -0.00063 -0.03880 2.06631 A9 2.09131 0.00008 0.03863 0.00036 0.04826 2.13957 A10 2.09551 -0.00024 -0.00143 -0.00062 -0.00207 2.09344 A11 2.07355 -0.00002 0.02779 0.00153 0.03442 2.10797 A12 2.11239 0.00026 -0.02522 -0.00096 -0.03080 2.08159 A13 2.09596 0.00007 0.00620 0.00003 0.00738 2.10334 A14 2.09276 0.00007 -0.00135 0.00012 -0.00180 2.09096 A15 2.09446 -0.00013 -0.00484 -0.00017 -0.00557 2.08889 A16 2.09355 0.00019 -0.00282 0.00002 -0.00324 2.09032 A17 2.09295 -0.00002 0.00350 -0.00035 0.00338 2.09633 A18 2.09666 -0.00017 -0.00067 0.00032 -0.00013 2.09653 A19 1.97003 -0.00005 -0.02594 0.00041 -0.03011 1.93992 A20 1.97145 -0.00048 0.04231 -0.00256 0.05361 2.02506 A21 1.90129 0.00084 0.01044 -0.00091 0.00628 1.90758 A22 1.88982 0.00044 -0.02312 0.00169 -0.02637 1.86344 A23 1.82543 -0.00019 0.00462 0.00246 0.00849 1.83392 A24 1.89916 -0.00058 -0.01167 -0.00075 -0.01566 1.88350 A25 1.97510 -0.00044 -0.01746 0.00027 -0.01680 1.95830 A26 1.88689 0.00059 0.02913 0.00238 0.03347 1.92036 A27 1.97620 -0.00008 -0.00427 0.00050 -0.00497 1.97123 A28 1.92283 -0.00024 -0.01060 -0.00051 -0.01141 1.91142 A29 1.90345 0.00008 0.00345 -0.00170 0.00194 1.90539 A30 1.79020 0.00013 0.00132 -0.00103 -0.00077 1.78943 A31 2.07522 0.00073 -0.01446 0.00558 -0.00441 2.07081 A32 1.76238 0.00010 0.00773 0.00107 0.02229 1.78467 A33 1.79842 0.00079 0.01497 0.00134 0.01496 1.81337 A34 1.90403 0.00015 0.00274 0.00113 0.00081 1.90485 D1 0.00056 0.00007 0.00485 -0.00216 0.00265 0.00321 D2 3.13267 0.00006 0.00383 0.00182 0.00569 3.13835 D3 -3.13887 0.00006 0.00550 -0.00353 0.00193 -3.13693 D4 -0.00676 0.00005 0.00448 0.00045 0.00497 -0.00179 D5 0.02955 -0.00006 -0.02078 0.00061 -0.02021 0.00934 D6 -3.11980 -0.00010 -0.01682 -0.00040 -0.01718 -3.13698 D7 -3.11420 -0.00005 -0.02144 0.00197 -0.01950 -3.13370 D8 0.01964 -0.00009 -0.01747 0.00097 -0.01647 0.00317 D9 -0.04043 0.00001 0.02473 0.00058 0.02536 -0.01506 D10 3.04317 0.00043 0.05896 0.00244 0.06158 3.10475 D11 3.11067 0.00002 0.02575 -0.00341 0.02232 3.13299 D12 -0.08892 0.00044 0.05998 -0.00154 0.05854 -0.03038 D13 0.05051 -0.00009 -0.03847 0.00251 -0.03604 0.01447 D14 -3.02850 -0.00006 -0.08153 0.00334 -0.07799 -3.10649 D15 -3.03355 -0.00050 -0.07243 0.00070 -0.07083 -3.10439 D16 0.17062 -0.00048 -0.11549 0.00153 -0.11278 0.05784 D17 0.25107 0.00046 0.33533 -0.00567 0.32834 0.57942 D18 2.40229 0.00065 0.31581 -0.00509 0.31023 2.71252 D19 -1.76840 0.00019 0.33848 -0.00836 0.33150 -1.43690 D20 -2.94871 0.00087 0.36963 -0.00380 0.36393 -2.58478 D21 -0.79749 0.00105 0.35011 -0.00322 0.34581 -0.45167 D22 1.31500 0.00059 0.37277 -0.00649 0.36709 1.68209 D23 -0.02076 0.00008 0.02281 -0.00407 0.01862 -0.00214 D24 3.12451 0.00012 0.01637 0.00130 0.01747 -3.14120 D25 3.05683 0.00004 0.06660 -0.00483 0.06229 3.11913 D26 -0.08108 0.00008 0.06016 0.00055 0.06115 -0.01993 D27 -1.32338 0.00014 -0.07133 -0.00688 -0.07847 -1.40184 D28 0.81138 -0.00002 -0.07608 -0.00565 -0.08048 0.73090 D29 2.78232 0.00045 -0.05882 -0.00520 -0.06365 2.71867 D30 1.88142 0.00018 -0.11474 -0.00606 -0.12117 1.76025 D31 -2.26701 0.00002 -0.11949 -0.00483 -0.12318 -2.39019 D32 -0.29606 0.00049 -0.10223 -0.00437 -0.10636 -0.40242 D33 -0.01937 0.00000 0.00691 0.00252 0.00951 -0.00987 D34 3.12999 0.00004 0.00293 0.00353 0.00645 3.13645 D35 3.11854 -0.00004 0.01336 -0.00286 0.01066 3.12920 D36 -0.01528 -0.00001 0.00938 -0.00185 0.00761 -0.00767 D37 0.44111 -0.00017 -0.34979 0.00854 -0.34081 0.10031 D38 2.40923 0.00026 -0.33929 0.01052 -0.32729 2.08194 D39 2.63614 -0.00024 -0.37218 0.00853 -0.36282 2.27332 D40 -1.67892 0.00020 -0.36168 0.01051 -0.34930 -2.02822 D41 -1.67259 -0.00052 -0.38374 0.01190 -0.37354 -2.04613 D42 0.29553 -0.00008 -0.37323 0.01388 -0.36002 -0.06449 D43 -1.14131 0.00036 0.01002 0.01249 0.02029 -1.12102 D44 1.02516 0.00006 0.00049 0.01408 0.01409 1.03925 D45 3.04971 0.00012 0.00061 0.01138 0.01110 3.06081 D46 0.49722 -0.00049 0.19089 -0.01292 0.18102 0.67825 D47 -1.38917 -0.00146 0.17001 -0.01521 0.15441 -1.23476 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.856135 0.001800 NO RMS Displacement 0.173997 0.001200 NO Predicted change in Energy=-1.476423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.651124 0.852253 -0.135235 2 6 0 -5.259911 0.834439 -0.043436 3 6 0 -4.533854 2.033340 0.088319 4 6 0 -5.232052 3.255707 0.107826 5 6 0 -6.631848 3.264232 0.014287 6 6 0 -7.341171 2.068854 -0.100856 7 1 0 -2.645172 1.097512 -0.341472 8 1 0 -7.201516 -0.082529 -0.232497 9 1 0 -4.731752 -0.117104 -0.068018 10 6 0 -3.055394 1.952876 0.230023 11 6 0 -4.494437 4.560728 0.201515 12 1 0 -7.169881 4.211683 0.029247 13 1 0 -8.427322 2.082578 -0.168171 14 1 0 -4.188328 4.795070 1.240465 15 8 0 -3.339141 4.532378 -0.642383 16 16 0 -2.113961 3.439510 -0.292997 17 8 0 -1.422881 3.866167 0.927611 18 1 0 -5.071523 5.413934 -0.209329 19 1 0 -2.798476 1.741004 1.293023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394352 0.000000 3 C 2.434703 1.407794 0.000000 4 C 2.801685 2.426148 1.407850 0.000000 5 C 2.416686 2.790956 2.433548 1.402944 0.000000 6 C 1.399094 2.420480 2.813908 2.429105 1.394749 7 H 4.018749 2.644786 2.151189 3.398768 4.551355 8 H 1.089132 2.155552 3.419978 3.890813 3.403855 9 H 2.151316 1.088572 2.165182 3.414245 3.879506 10 C 3.778103 2.487082 1.487413 2.539713 3.815393 11 C 4.303195 3.811979 2.530228 1.501977 2.506887 12 H 3.403224 3.880598 3.420132 2.162232 1.089663 13 H 2.160941 3.406744 3.902219 3.414991 2.157157 14 H 4.848063 4.299220 3.012304 2.177583 3.133331 15 O 4.976922 4.209852 2.864691 2.403293 3.589057 16 S 5.225384 4.092149 2.824641 3.149117 4.531716 17 O 6.127630 4.985691 3.706995 3.943918 5.322577 18 H 4.827998 4.586369 3.435999 2.187304 2.665678 19 H 4.203891 2.943917 2.132677 3.101823 4.318580 6 7 8 9 10 6 C 0.000000 7 H 4.801439 0.000000 8 H 2.159926 4.707934 0.000000 9 H 3.404197 2.429791 2.475477 0.000000 10 C 4.300096 1.107491 4.641888 2.680265 0.000000 11 C 3.795361 3.963393 5.392261 4.691596 2.978682 12 H 2.153598 5.505314 4.302298 4.969137 4.698034 13 H 1.088322 5.868020 2.488861 4.301845 5.388228 14 H 4.378563 4.307643 5.919450 5.112424 3.222204 15 O 4.730587 3.517165 6.031859 4.887427 2.737780 16 S 5.407342 2.401976 6.188024 4.421871 1.835736 17 O 6.270107 3.281771 7.094412 5.273173 2.610060 18 H 4.043839 4.953397 5.894787 5.543265 4.029482 19 H 4.763031 1.763281 5.003923 3.007084 1.113942 11 12 13 14 15 11 C 0.000000 12 H 2.703611 0.000000 13 H 4.663206 2.480569 0.000000 14 H 1.108167 3.270633 5.225987 0.000000 15 O 1.430970 3.902371 5.667097 2.082124 0.000000 16 S 2.677375 5.124687 6.458745 2.914112 1.678541 17 O 3.231730 5.827044 7.310549 2.934013 2.565301 18 H 1.108955 2.430110 4.728744 1.806911 1.991437 19 H 3.466773 5.177892 5.825433 3.355856 3.439461 16 17 18 19 16 S 0.000000 17 O 1.466121 0.000000 18 H 3.557038 4.123202 0.000000 19 H 2.422590 2.557754 4.573207 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 -3.027433 -0.896117 -0.079520 2 6 0 -1.757982 -1.472578 -0.059421 3 6 0 -0.607539 -0.670936 0.066024 4 6 0 -0.755266 0.726450 0.152789 5 6 0 -2.036365 1.297914 0.131152 6 6 0 -3.169472 0.492076 0.021528 7 1 0 0.729774 -2.263711 -0.483773 8 1 0 -3.909851 -1.527678 -0.172674 9 1 0 -1.657373 -2.553813 -0.135560 10 6 0 0.718438 -1.341837 0.129867 11 6 0 0.446955 1.622313 0.242385 12 1 0 -2.148002 2.379775 0.198083 13 1 0 -4.160477 0.941771 0.010178 14 1 0 0.859021 1.668616 1.270048 15 8 0 1.462161 1.171844 -0.659896 16 16 0 2.157604 -0.333920 -0.401952 17 8 0 3.005802 -0.273444 0.792374 18 1 0 0.246234 2.652308 -0.116232 19 1 0 0.907287 -1.685475 1.172515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3957828 0.6887152 0.5674212 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 341.0885709417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006519 0.004211 0.005743 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) = -0.785120307231E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 0.000156105 -0.000442845 0.000065385 2 6 0.000129508 -0.000038793 -0.000118813 3 6 -0.000016250 0.001263299 -0.000878645 4 6 0.000549498 -0.001133784 0.000121643 5 6 0.000105479 -0.000024751 -0.000092761 6 6 -0.000341933 0.000270941 0.000040598 7 1 0.000177163 0.000116821 -0.000021091 8 1 -0.000004406 -0.000046854 0.000005720 9 1 -0.000019834 -0.000087560 0.000053831 10 6 -0.000612433 0.000289447 0.000972465 11 6 0.000723770 -0.000375308 0.000279050 12 1 0.000005414 0.000044603 0.000020661 13 1 -0.000037766 0.000001279 -0.000002876 14 1 -0.000023999 0.000117504 0.000132945 15 8 0.000404828 -0.000847908 -0.000163680 16 16 -0.000586661 0.000774568 -0.001043833 17 8 -0.000074694 -0.000308016 0.000192221 18 1 -0.000209845 0.000349474 0.000222652 19 1 -0.000323946 0.000077882 0.000214526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263299 RMS 0.000421674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340223 RMS 0.000249140 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 18 19 20 21 22 23 DE= 4.70D-05 DEPred=-1.48D-04 R=-3.18D-01 Trust test=-3.18D-01 RLast= 1.27D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00044 0.00787 0.00813 0.01859 0.01988 Eigenvalues --- 0.02023 0.02116 0.02155 0.02198 0.02224 Eigenvalues --- 0.02307 0.05566 0.06134 0.07374 0.07940 Eigenvalues --- 0.08735 0.10674 0.12161 0.12412 0.12784 Eigenvalues --- 0.13957 0.15928 0.16000 0.16012 0.16027 Eigenvalues --- 0.18633 0.21998 0.22163 0.22818 0.23342 Eigenvalues --- 0.24944 0.29399 0.30875 0.33662 0.33685 Eigenvalues --- 0.33721 0.33840 0.37074 0.37345 0.38254 Eigenvalues --- 0.39649 0.39905 0.40103 0.41174 0.42954 Eigenvalues --- 0.44906 0.45691 0.47292 0.48557 0.56175 Eigenvalues --- 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.40814678D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61797 0.52462 -1.44667 1.15373 0.15035 Iteration 1 RMS(Cart)= 0.01282808 RMS(Int)= 0.00198024 Iteration 2 RMS(Cart)= 0.00012664 RMS(Int)= 0.00197766 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00197766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 0.00001 0.00076 -0.00026 0.00020 2.63514 R2 2.64390 0.00039 0.00054 0.00043 0.00014 2.64404 R3 2.05816 0.00004 0.00008 0.00002 0.00010 2.05826 R4 2.66035 0.00018 -0.00106 0.00039 -0.00016 2.66019 R5 2.05710 0.00007 0.00004 0.00006 0.00009 2.05719 R6 2.66045 -0.00134 -0.00057 -0.00087 -0.00040 2.66005 R7 2.81080 -0.00073 -0.00263 0.00021 -0.00089 2.80991 R8 2.65118 0.00010 -0.00091 0.00016 -0.00045 2.65073 R9 2.83832 0.00018 0.00164 -0.00028 0.00001 2.83834 R10 2.63569 0.00017 0.00108 -0.00024 0.00032 2.63601 R11 2.05917 0.00004 -0.00004 0.00000 -0.00004 2.05913 R12 2.05663 0.00004 0.00004 0.00003 0.00007 2.05670 R13 2.09285 -0.00001 -0.00020 -0.00040 -0.00060 2.09226 R14 3.46904 -0.00012 -0.00229 0.00264 0.00184 3.47087 R15 2.10504 0.00012 0.00023 -0.00056 -0.00033 2.10472 R16 2.09413 0.00014 -0.00007 0.00021 0.00014 2.09427 R17 2.70414 0.00007 0.00285 -0.00078 0.00055 2.70469 R18 2.09562 0.00030 -0.00063 0.00077 0.00014 2.09576 R19 3.17198 -0.00105 0.00214 -0.00208 -0.00059 3.17139 R20 2.77057 0.00004 0.00017 -0.00022 -0.00005 2.77052 A1 2.09623 -0.00022 0.00029 -0.00019 -0.00002 2.09622 A2 2.09339 0.00009 -0.00057 0.00032 -0.00019 2.09320 A3 2.09357 0.00013 0.00028 -0.00013 0.00020 2.09377 A4 2.10582 -0.00001 -0.00143 -0.00017 -0.00035 2.10547 A5 2.08722 -0.00005 0.00057 0.00008 0.00002 2.08724 A6 2.09013 0.00006 0.00087 0.00007 0.00031 2.09044 A7 2.07709 0.00029 0.00134 0.00045 0.00034 2.07743 A8 2.06631 -0.00021 0.00768 -0.00070 0.00190 2.06821 A9 2.13957 -0.00009 -0.00903 0.00022 -0.00228 2.13729 A10 2.09344 0.00004 0.00066 -0.00031 0.00020 2.09364 A11 2.10797 -0.00009 -0.00659 0.00043 -0.00236 2.10562 A12 2.08159 0.00006 0.00573 -0.00013 0.00213 2.08372 A13 2.10334 0.00008 -0.00130 0.00020 -0.00027 2.10306 A14 2.09096 -0.00007 0.00087 -0.00033 0.00013 2.09108 A15 2.08889 -0.00001 0.00043 0.00013 0.00015 2.08904 A16 2.09032 -0.00018 0.00041 0.00000 0.00009 2.09040 A17 2.09633 0.00009 0.00021 -0.00028 0.00010 2.09643 A18 2.09653 0.00009 -0.00063 0.00028 -0.00019 2.09635 A19 1.93992 0.00003 0.00536 0.00039 0.00259 1.94251 A20 2.02506 0.00018 -0.01132 -0.00131 -0.00281 2.02225 A21 1.90758 -0.00022 0.00375 -0.00095 0.00037 1.90795 A22 1.86344 -0.00039 0.00401 -0.00046 -0.00016 1.86329 A23 1.83392 0.00012 -0.00367 0.00269 0.00007 1.83399 A24 1.88350 0.00029 0.00242 0.00006 0.00013 1.88363 A25 1.95830 0.00010 -0.00103 0.00062 -0.00002 1.95827 A26 1.92036 -0.00001 -0.00408 0.00053 -0.00192 1.91844 A27 1.97123 -0.00005 0.00156 0.00019 0.00074 1.97198 A28 1.91142 0.00012 0.00037 0.00035 0.00048 1.91191 A29 1.90539 -0.00018 0.00270 -0.00267 0.00020 1.90559 A30 1.78943 0.00001 0.00040 0.00100 0.00056 1.78999 A31 2.07081 -0.00027 -0.00442 0.00141 0.00086 2.07167 A32 1.78467 -0.00012 -0.01035 0.00037 0.00014 1.78480 A33 1.81337 -0.00049 -0.00083 0.00000 -0.00203 1.81134 A34 1.90485 0.00005 0.00320 0.00054 0.00167 1.90652 D1 0.00321 0.00000 0.00012 0.00094 0.00100 0.00421 D2 3.13835 -0.00009 0.00030 -0.00179 -0.00147 3.13689 D3 -3.13693 0.00002 -0.00011 0.00151 0.00135 -3.13558 D4 -0.00179 -0.00006 0.00008 -0.00122 -0.00111 -0.00291 D5 0.00934 -0.00001 -0.00029 0.00014 -0.00019 0.00915 D6 -3.13698 0.00001 -0.00060 0.00073 0.00018 -3.13680 D7 -3.13370 -0.00004 -0.00007 -0.00043 -0.00055 -3.13425 D8 0.00317 -0.00001 -0.00037 0.00016 -0.00018 0.00299 D9 -0.01506 0.00002 0.00043 -0.00105 -0.00053 -0.01560 D10 3.10475 -0.00022 -0.00038 -0.00201 -0.00229 3.10246 D11 3.13299 0.00010 0.00025 0.00168 0.00194 3.13493 D12 -0.03038 -0.00014 -0.00056 0.00072 0.00018 -0.03020 D13 0.01447 -0.00002 -0.00072 0.00009 -0.00073 0.01374 D14 -3.10649 -0.00009 0.00007 0.00031 0.00045 -3.10603 D15 -3.10439 0.00022 -0.00071 0.00110 0.00104 -3.10335 D16 0.05784 0.00015 0.00008 0.00132 0.00223 0.06007 D17 0.57942 0.00009 -0.01992 0.00037 -0.02063 0.55879 D18 2.71252 -0.00028 -0.01941 -0.00093 -0.02087 2.69165 D19 -1.43690 0.00006 -0.02087 -0.00255 -0.02242 -1.45932 D20 -2.58478 -0.00015 -0.02027 -0.00062 -0.02241 -2.60719 D21 -0.45167 -0.00052 -0.01976 -0.00192 -0.02265 -0.47432 D22 1.68209 -0.00018 -0.02122 -0.00354 -0.02420 1.65789 D23 -0.00214 0.00001 0.00062 0.00098 0.00155 -0.00059 D24 -3.14120 -0.00002 0.00096 -0.00114 -0.00032 -3.14152 D25 3.11913 0.00008 -0.00090 0.00078 0.00032 3.11945 D26 -0.01993 0.00005 -0.00056 -0.00134 -0.00154 -0.02147 D27 -1.40184 0.00005 0.01443 -0.00252 0.01168 -1.39016 D28 0.73090 0.00027 0.01122 -0.00127 0.01092 0.74182 D29 2.71867 0.00025 0.01016 0.00041 0.01085 2.72952 D30 1.76025 -0.00002 0.01552 -0.00230 0.01288 1.77313 D31 -2.39019 0.00020 0.01232 -0.00105 0.01212 -2.37807 D32 -0.40242 0.00018 0.01126 0.00063 0.01205 -0.39037 D33 -0.00987 0.00001 -0.00006 -0.00110 -0.00108 -0.01095 D34 3.13645 -0.00002 0.00024 -0.00169 -0.00145 3.13500 D35 3.12920 0.00004 -0.00039 0.00102 0.00078 3.12998 D36 -0.00767 0.00002 -0.00009 0.00043 0.00041 -0.00726 D37 0.10031 0.00033 0.02399 0.00259 0.02673 0.12704 D38 2.08194 0.00017 0.02361 0.00331 0.02789 2.10984 D39 2.27332 0.00018 0.02579 0.00181 0.02804 2.30136 D40 -2.02822 0.00003 0.02541 0.00253 0.02920 -1.99902 D41 -2.04613 0.00026 0.02471 0.00471 0.02810 -2.01802 D42 -0.06449 0.00011 0.02433 0.00543 0.02927 -0.03522 D43 -1.12102 -0.00025 -0.00138 0.00219 -0.00108 -1.12209 D44 1.03925 -0.00005 -0.00517 0.00357 -0.00206 1.03719 D45 3.06081 -0.00020 -0.00172 0.00117 -0.00135 3.05946 D46 0.67825 -0.00010 -0.01565 -0.00281 -0.01658 0.66167 D47 -1.23476 0.00049 -0.01125 -0.00316 -0.01496 -1.24972 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.062766 0.001800 NO RMS Displacement 0.012863 0.001200 NO Predicted change in Energy=-5.563158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.651488 0.851749 -0.141631 2 6 0 -5.260397 0.834238 -0.046405 3 6 0 -4.535621 2.033242 0.090476 4 6 0 -5.234214 3.255124 0.110989 5 6 0 -6.633432 3.263717 0.012492 6 6 0 -7.342048 2.068128 -0.106788 7 1 0 -2.643052 1.091197 -0.313830 8 1 0 -7.201192 -0.083215 -0.241594 9 1 0 -4.731907 -0.117201 -0.069991 10 6 0 -3.058102 1.956185 0.238769 11 6 0 -4.494246 4.558454 0.209624 12 1 0 -7.171790 4.210942 0.028549 13 1 0 -8.428082 2.081726 -0.176604 14 1 0 -4.179850 4.783940 1.248135 15 8 0 -3.345355 4.532661 -0.643543 16 16 0 -2.119305 3.435917 -0.311274 17 8 0 -1.402822 3.863052 0.894396 18 1 0 -5.072473 5.416107 -0.190410 19 1 0 -2.804368 1.766668 1.306562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394456 0.000000 3 C 2.434479 1.407710 0.000000 4 C 2.801551 2.426138 1.407639 0.000000 5 C 2.416954 2.791247 2.433302 1.402706 0.000000 6 C 1.399166 2.420620 2.813568 2.428857 1.394918 7 H 4.019272 2.643491 2.152378 3.402525 4.555158 8 H 1.089186 2.155574 3.419785 3.890735 3.404242 9 H 2.151462 1.088621 2.165337 3.414329 3.879847 10 C 3.778479 2.488010 1.486940 2.537526 3.813637 11 C 4.303107 3.810817 2.528360 1.501983 2.508251 12 H 3.403505 3.880872 3.419883 2.162079 1.089643 13 H 2.161100 3.406964 3.901914 3.414727 2.157227 14 H 4.847945 4.294597 3.005509 2.177629 3.139739 15 O 4.973081 4.207409 2.864020 2.401918 3.584976 16 S 5.219902 4.087218 2.822673 3.148596 4.528998 17 O 6.139201 4.993967 3.716036 3.957635 5.338187 18 H 4.830013 4.587982 3.436696 2.187887 2.666560 19 H 4.211255 2.955000 2.132408 3.090153 4.310163 6 7 8 9 10 6 C 0.000000 7 H 4.803939 0.000000 8 H 2.160160 4.707558 0.000000 9 H 3.404388 2.425489 2.475474 0.000000 10 C 4.299318 1.107175 4.642746 2.682514 0.000000 11 C 3.796290 3.965198 5.392239 4.690034 2.972401 12 H 2.153823 5.509946 4.302746 4.969463 4.695802 13 H 1.088361 5.870822 2.489268 4.302134 5.387484 14 H 4.383030 4.293930 5.919206 5.105233 3.205205 15 O 4.726054 3.527834 6.027881 4.885970 2.738470 16 S 5.402750 2.402505 6.181805 4.416849 1.836707 17 O 6.284786 3.268205 7.105251 5.277808 2.608820 18 H 4.045606 4.962073 5.897169 5.545087 4.026531 19 H 4.762245 1.762940 5.015069 3.026428 1.113768 11 12 13 14 15 11 C 0.000000 12 H 2.706067 0.000000 13 H 4.664592 2.480709 0.000000 14 H 1.108240 3.281376 5.232525 0.000000 15 O 1.431262 3.898310 5.662087 2.082780 0.000000 16 S 2.678016 5.122866 6.453886 2.914579 1.678228 17 O 3.241820 5.843947 7.326284 2.947041 2.566528 18 H 1.109028 2.430535 4.730581 1.807159 1.992171 19 H 3.442823 5.165479 5.824535 3.316518 3.427286 16 17 18 19 16 S 0.000000 17 O 1.466094 0.000000 18 H 3.557663 4.129785 0.000000 19 H 2.423447 2.555198 4.550124 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 -3.026216 -0.898785 -0.086134 2 6 0 -1.756125 -1.473787 -0.058794 3 6 0 -0.607723 -0.670447 0.073368 4 6 0 -0.757545 0.726588 0.158776 5 6 0 -2.038761 1.296802 0.128335 6 6 0 -3.170397 0.489393 0.013054 7 1 0 0.734377 -2.271031 -0.445892 8 1 0 -3.907329 -1.531675 -0.183175 9 1 0 -1.653899 -2.555112 -0.132151 10 6 0 0.719486 -1.336735 0.147997 11 6 0 0.445231 1.621064 0.254671 12 1 0 -2.151967 2.378524 0.194546 13 1 0 -4.161841 0.938040 -0.003771 14 1 0 0.858872 1.657856 1.282165 15 8 0 1.457831 1.175582 -0.653457 16 16 0 2.152805 -0.332288 -0.408940 17 8 0 3.021086 -0.278310 0.771148 18 1 0 0.245445 2.654408 -0.094940 19 1 0 0.912427 -1.657138 1.197089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001554 0.6883193 0.5670574 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 341.0753179149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000371 -0.000357 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) = -0.785723523837E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.000174244 -0.000378915 0.000037318 2 6 0.000083341 -0.000075082 0.000030007 3 6 0.000008153 0.000860864 -0.000905598 4 6 0.000502984 -0.000857818 0.000052841 5 6 -0.000054155 -0.000077172 0.000035315 6 6 -0.000280438 0.000292194 0.000021281 7 1 0.000143757 0.000027306 -0.000032119 8 1 -0.000005828 -0.000004844 -0.000011512 9 1 -0.000016037 -0.000041111 -0.000025343 10 6 -0.000456658 0.000548755 0.000922902 11 6 0.000682401 -0.000319117 0.000290134 12 1 0.000000174 0.000047906 -0.000030403 13 1 -0.000009482 -0.000011059 -0.000020703 14 1 -0.000039016 0.000148705 0.000027170 15 8 0.000308050 -0.000770991 -0.000035854 16 16 -0.000506975 0.000572738 -0.001015430 17 8 -0.000116800 -0.000249747 0.000143364 18 1 -0.000150313 0.000271553 0.000247201 19 1 -0.000267402 0.000015834 0.000269429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015430 RMS 0.000367256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027643 RMS 0.000214464 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 DE= -6.03D-05 DEPred=-5.56D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.5227D+00 2.8719D-01 Trust test= 1.08D+00 RLast= 9.57D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00006 0.00639 0.00814 0.01852 0.01960 Eigenvalues --- 0.02023 0.02082 0.02154 0.02198 0.02292 Eigenvalues --- 0.02707 0.05390 0.06016 0.06817 0.07867 Eigenvalues --- 0.08790 0.10479 0.12195 0.12249 0.12722 Eigenvalues --- 0.13742 0.15931 0.15996 0.16003 0.16050 Eigenvalues --- 0.18990 0.22001 0.22196 0.22831 0.23381 Eigenvalues --- 0.24673 0.29414 0.30965 0.33677 0.33686 Eigenvalues --- 0.33726 0.33890 0.36992 0.37217 0.38358 Eigenvalues --- 0.39373 0.39908 0.40694 0.41403 0.43304 Eigenvalues --- 0.44860 0.45193 0.47991 0.49721 0.56324 Eigenvalues --- 0.60600 Eigenvalue 1 is 5.55D-05 Eigenvector: D40 D42 D39 D41 D38 1 0.30544 0.30350 0.29606 0.29412 0.29203 D37 D22 D20 D19 D21 1 0.28265 -0.24940 -0.23906 -0.23754 -0.23689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.54265677D-05. DidBck=T Rises=F En-DIIS coefs: 0.50324 0.00000 0.49676 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10341675 RMS(Int)= 0.01173351 Iteration 2 RMS(Cart)= 0.01400866 RMS(Int)= 0.00035856 Iteration 3 RMS(Cart)= 0.00016838 RMS(Int)= 0.00032146 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00001 0.00048 0.00150 0.00199 2.63713 R2 2.64404 0.00034 0.00232 -0.00181 0.00045 2.64449 R3 2.05826 0.00001 -0.00005 0.00030 0.00025 2.05851 R4 2.66019 0.00013 -0.00158 -0.00179 -0.00331 2.65687 R5 2.05719 0.00003 -0.00047 0.00034 -0.00013 2.05706 R6 2.66005 -0.00103 -0.00114 0.00180 0.00100 2.66106 R7 2.80991 -0.00058 -0.00239 -0.00386 -0.00569 2.80422 R8 2.65073 0.00018 -0.00082 -0.00237 -0.00319 2.64754 R9 2.83834 0.00016 0.00137 -0.00056 0.00059 2.83893 R10 2.63601 0.00008 0.00044 0.00187 0.00226 2.63827 R11 2.05913 0.00004 -0.00027 0.00001 -0.00026 2.05887 R12 2.05670 0.00001 0.00002 0.00016 0.00018 2.05688 R13 2.09226 0.00005 -0.00201 -0.00099 -0.00300 2.08926 R14 3.47087 -0.00017 -0.00782 0.01363 0.00572 3.47659 R15 2.10472 0.00019 0.00287 -0.00276 0.00011 2.10483 R16 2.09427 0.00004 -0.00247 0.00076 -0.00171 2.09256 R17 2.70469 0.00000 0.00219 0.00182 0.00406 2.70875 R18 2.09576 0.00020 0.00070 -0.00125 -0.00056 2.09520 R19 3.17139 -0.00094 0.00870 -0.00922 -0.00098 3.17041 R20 2.77052 -0.00001 -0.00040 -0.00087 -0.00127 2.76925 A1 2.09622 -0.00014 0.00127 0.00012 0.00146 2.09768 A2 2.09320 0.00007 0.00028 -0.00167 -0.00142 2.09178 A3 2.09377 0.00007 -0.00156 0.00155 -0.00004 2.09373 A4 2.10547 -0.00003 -0.00469 0.00002 -0.00449 2.10098 A5 2.08724 -0.00002 0.00261 -0.00081 0.00171 2.08895 A6 2.09044 0.00005 0.00208 0.00078 0.00278 2.09321 A7 2.07743 0.00024 0.00391 -0.00029 0.00343 2.08087 A8 2.06821 -0.00012 0.01833 0.00503 0.02280 2.09101 A9 2.13729 -0.00012 -0.02284 -0.00455 -0.02642 2.11086 A10 2.09364 0.00002 0.00093 0.00065 0.00175 2.09539 A11 2.10562 -0.00009 -0.01593 -0.00573 -0.02145 2.08416 A12 2.08372 0.00006 0.01424 0.00522 0.01936 2.10308 A13 2.10306 0.00004 -0.00353 -0.00042 -0.00389 2.09917 A14 2.09108 -0.00004 0.00083 0.00146 0.00227 2.09335 A15 2.08904 0.00000 0.00270 -0.00104 0.00163 2.09066 A16 2.09040 -0.00014 0.00156 0.00012 0.00169 2.09209 A17 2.09643 0.00006 -0.00173 0.00152 -0.00021 2.09622 A18 2.09635 0.00008 0.00016 -0.00164 -0.00149 2.09486 A19 1.94251 -0.00003 0.01367 0.00590 0.01891 1.96142 A20 2.02225 0.00015 -0.02524 -0.00600 -0.03042 1.99183 A21 1.90795 -0.00018 -0.00331 0.00935 0.00612 1.91407 A22 1.86329 -0.00034 0.01318 -0.00562 0.00765 1.87093 A23 1.83399 0.00009 -0.00425 -0.00241 -0.00659 1.82740 A24 1.88363 0.00031 0.00772 -0.00139 0.00602 1.88965 A25 1.95827 0.00016 0.00836 -0.00455 0.00374 1.96202 A26 1.91844 -0.00006 -0.01567 -0.00086 -0.01715 1.90129 A27 1.97198 -0.00005 0.00210 0.00301 0.00547 1.97745 A28 1.91191 0.00011 0.00543 -0.00203 0.00379 1.91569 A29 1.90559 -0.00020 -0.00107 0.00302 0.00193 1.90752 A30 1.78999 0.00002 0.00010 0.00186 0.00195 1.79194 A31 2.07167 -0.00017 0.00176 0.00904 0.01000 2.08166 A32 1.78480 -0.00011 -0.01114 0.00469 -0.00744 1.77737 A33 1.81134 -0.00042 -0.00642 -0.00571 -0.01168 1.79966 A34 1.90652 -0.00002 -0.00123 0.01125 0.00995 1.91647 D1 0.00421 -0.00003 -0.00181 0.00194 0.00019 0.00440 D2 3.13689 -0.00004 -0.00210 0.00126 -0.00083 3.13606 D3 -3.13558 -0.00002 -0.00163 0.00147 -0.00010 -3.13568 D4 -0.00291 -0.00003 -0.00192 0.00079 -0.00112 -0.00403 D5 0.00915 -0.00001 0.01014 -0.00816 0.00204 0.01119 D6 -3.13680 0.00000 0.00845 -0.00775 0.00070 -3.13610 D7 -3.13425 -0.00002 0.00996 -0.00769 0.00233 -3.13192 D8 0.00299 -0.00001 0.00827 -0.00728 0.00099 0.00398 D9 -0.01560 0.00004 -0.01234 0.01052 -0.00202 -0.01762 D10 3.10246 -0.00016 -0.02945 0.01926 -0.01011 3.09235 D11 3.13493 0.00005 -0.01205 0.01120 -0.00099 3.13393 D12 -0.03020 -0.00016 -0.02917 0.01994 -0.00909 -0.03928 D13 0.01374 -0.00002 0.01827 -0.01678 0.00167 0.01541 D14 -3.10603 -0.00008 0.03851 -0.02386 0.01516 -3.09087 D15 -3.10335 0.00020 0.03467 -0.02601 0.00916 -3.09419 D16 0.06007 0.00014 0.05492 -0.03309 0.02265 0.08271 D17 0.55879 0.00005 -0.15286 -0.03500 -0.18754 0.37125 D18 2.69165 -0.00031 -0.14374 -0.04235 -0.18541 2.50624 D19 -1.45932 0.00007 -0.15354 -0.04107 -0.19433 -1.65366 D20 -2.60719 -0.00016 -0.16965 -0.02588 -0.19534 -2.80252 D21 -0.47432 -0.00052 -0.16053 -0.03323 -0.19321 -0.66753 D22 1.65789 -0.00014 -0.17033 -0.03196 -0.20213 1.45576 D23 -0.00059 -0.00002 -0.01002 0.01077 0.00058 -0.00002 D24 -3.14152 0.00000 -0.00852 0.01006 0.00143 -3.14008 D25 3.11945 0.00004 -0.03111 0.01762 -0.01357 3.10588 D26 -0.02147 0.00006 -0.02961 0.01692 -0.01272 -0.03419 D27 -1.39016 0.00004 0.03317 0.05284 0.08618 -1.30398 D28 0.74182 0.00025 0.03455 0.04653 0.08144 0.82326 D29 2.72952 0.00022 0.02623 0.05005 0.07630 2.80583 D30 1.77313 -0.00002 0.05379 0.04586 0.09995 1.87308 D31 -2.37807 0.00019 0.05517 0.03955 0.09521 -2.28286 D32 -0.39037 0.00016 0.04685 0.04307 0.09007 -0.30030 D33 -0.01095 0.00003 -0.00418 0.00181 -0.00241 -0.01336 D34 3.13500 0.00002 -0.00249 0.00138 -0.00107 3.13393 D35 3.12998 0.00001 -0.00568 0.00251 -0.00326 3.12671 D36 -0.00726 0.00000 -0.00398 0.00209 -0.00193 -0.00919 D37 0.12704 0.00039 0.15602 0.07522 0.23182 0.35885 D38 2.10984 0.00018 0.14873 0.08716 0.23600 2.34583 D39 2.30136 0.00019 0.16630 0.07429 0.24128 2.54264 D40 -1.99902 -0.00002 0.15901 0.08624 0.24546 -1.75356 D41 -2.01802 0.00027 0.17160 0.06822 0.24017 -1.77785 D42 -0.03522 0.00006 0.16430 0.08016 0.24435 0.20913 D43 -1.12209 -0.00025 -0.00954 0.01375 0.00459 -1.11750 D44 1.03719 -0.00001 -0.00597 0.00610 0.00040 1.03759 D45 3.05946 -0.00019 -0.00484 0.00962 0.00520 3.06466 D46 0.66167 -0.00009 -0.08169 -0.06832 -0.14974 0.51193 D47 -1.24972 0.00044 -0.06928 -0.06802 -0.13683 -1.38655 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.572369 0.001800 NO RMS Displacement 0.111900 0.001200 NO Predicted change in Energy=-4.380939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.650730 0.849430 -0.199943 2 6 0 -5.261623 0.831833 -0.067608 3 6 0 -4.549870 2.030027 0.118007 4 6 0 -5.252866 3.249813 0.147349 5 6 0 -6.647216 3.259579 0.011186 6 6 0 -7.346649 2.062662 -0.154075 7 1 0 -2.627638 1.056791 -0.059712 8 1 0 -7.194106 -0.084551 -0.337891 9 1 0 -4.729006 -0.116985 -0.099319 10 6 0 -3.080266 1.991272 0.320019 11 6 0 -4.490686 4.537643 0.279518 12 1 0 -7.189072 4.204543 0.032751 13 1 0 -8.430599 2.074335 -0.252314 14 1 0 -4.110716 4.699888 1.306888 15 8 0 -3.396191 4.527486 -0.646032 16 16 0 -2.176667 3.390153 -0.461807 17 8 0 -1.252588 3.819185 0.591512 18 1 0 -5.071741 5.425969 -0.040706 19 1 0 -2.851515 1.993559 1.410099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395507 0.000000 3 C 2.430743 1.405957 0.000000 4 C 2.799370 2.427532 1.408170 0.000000 5 C 2.419381 2.796432 2.433531 1.401017 0.000000 6 C 1.399406 2.422757 2.810172 2.425719 1.396112 7 H 4.030872 2.643585 2.161885 3.426958 4.584137 8 H 1.089316 2.155760 3.416324 3.888683 3.406487 9 H 2.153395 1.088550 2.165405 3.416226 3.884962 10 C 3.784491 2.500574 1.483929 2.516730 3.798304 11 C 4.300998 3.801035 2.513509 1.502296 2.521125 12 H 3.405985 3.885911 3.420698 2.161836 1.089508 13 H 2.161266 3.408862 3.898610 3.411666 2.157473 14 H 4.852653 4.263295 2.955411 2.179852 3.191734 15 O 4.931441 4.179984 2.855177 2.389382 3.550871 16 S 5.151804 4.027077 2.796108 3.139071 4.497398 17 O 6.211745 5.042923 3.781185 4.064934 5.454535 18 H 4.843890 4.598138 3.439471 2.191764 2.679190 19 H 4.281974 3.056444 2.134302 2.989849 4.238764 6 7 8 9 10 6 C 0.000000 7 H 4.825945 0.000000 8 H 2.160459 4.715153 0.000000 9 H 3.406746 2.407294 2.476830 0.000000 10 C 4.293237 1.105587 4.654628 2.709046 0.000000 11 C 3.803953 3.962620 5.390209 4.676096 2.911173 12 H 2.155780 5.542884 4.305082 4.974431 4.675829 13 H 1.088455 5.894646 2.489384 4.304310 5.381499 14 H 4.422741 4.164046 5.924817 5.055884 3.061428 15 O 4.682254 3.602800 5.982474 4.862756 2.732297 16 S 5.346555 2.410318 6.104394 4.352683 1.839732 17 O 6.385832 3.153677 7.169699 5.296806 2.599112 18 H 4.062007 5.006367 5.912579 5.553849 3.986633 19 H 4.760005 1.757271 5.121729 3.202766 1.113826 11 12 13 14 15 11 C 0.000000 12 H 2.730043 0.000000 13 H 4.676927 2.482022 0.000000 14 H 1.107335 3.368244 5.290182 0.000000 15 O 1.433410 3.866650 5.614109 2.086664 0.000000 16 S 2.687188 5.102159 6.394289 2.929887 1.677709 17 O 3.331486 5.975161 7.435078 3.075109 2.574536 18 H 1.108734 2.445479 4.749753 1.807421 1.995284 19 H 3.230706 5.059638 5.822055 2.986714 3.308343 16 17 18 19 16 S 0.000000 17 O 1.465424 0.000000 18 H 3.564173 4.191346 0.000000 19 H 2.431034 2.561164 4.337704 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 -3.004392 -0.925742 -0.148501 2 6 0 -1.730649 -1.486770 -0.047182 3 6 0 -0.605422 -0.665937 0.144685 4 6 0 -0.776303 0.730207 0.211943 5 6 0 -2.057979 1.286168 0.106769 6 6 0 -3.171097 0.461188 -0.065001 7 1 0 0.782189 -2.306568 -0.093248 8 1 0 -3.870886 -1.570201 -0.291577 9 1 0 -1.610930 -2.567002 -0.108068 10 6 0 0.735090 -1.279597 0.313488 11 6 0 0.429622 1.615264 0.350921 12 1 0 -2.187840 2.366712 0.157647 13 1 0 -4.165764 0.896948 -0.139077 14 1 0 0.856241 1.590285 1.372470 15 8 0 1.421137 1.202928 -0.598574 16 16 0 2.102533 -0.324101 -0.462229 17 8 0 3.134520 -0.316235 0.578161 18 1 0 0.237083 2.667676 0.059975 19 1 0 0.960902 -1.394484 1.398116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247965 0.6879724 0.5669261 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 341.1062040210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000258 -0.002848 -0.003482 Ang= -0.52 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) = -0.789416816958E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 0.000152658 -0.000062438 -0.000007307 2 6 -0.000028925 -0.000063755 0.000055841 3 6 -0.000056018 -0.000345248 -0.000411028 4 6 0.000053733 0.000152250 0.000109529 5 6 -0.000174906 -0.000192985 -0.000025280 6 6 0.000018549 0.000195077 -0.000006712 7 1 -0.000079303 -0.000192742 -0.000219839 8 1 -0.000038474 0.000073119 0.000012392 9 1 -0.000010945 0.000073625 -0.000041368 10 6 -0.000099027 0.000162010 0.000979313 11 6 0.000345572 -0.000351402 -0.000387332 12 1 0.000033934 0.000020876 -0.000014270 13 1 0.000031614 -0.000063760 -0.000011490 14 1 -0.000061270 0.000296168 -0.000173471 15 8 0.000070092 0.000167861 0.000488979 16 16 0.000156944 -0.000053695 -0.000634450 17 8 -0.000128031 0.000243893 -0.000066741 18 1 -0.000082809 0.000049659 0.000339746 19 1 -0.000103387 -0.000108512 0.000013489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979313 RMS 0.000230335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504060 RMS 0.000115182 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 DE= -3.69D-04 DEPred=-4.38D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 2.5227D+00 2.4429D+00 Trust test= 8.43D-01 RLast= 8.14D-01 DXMaxT set to 2.44D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00047 0.00174 0.00717 0.01863 0.01974 Eigenvalues --- 0.02022 0.02113 0.02154 0.02197 0.02298 Eigenvalues --- 0.02744 0.05092 0.05584 0.06103 0.07629 Eigenvalues --- 0.08666 0.10358 0.12084 0.12172 0.12720 Eigenvalues --- 0.13759 0.15907 0.15996 0.16002 0.16042 Eigenvalues --- 0.18422 0.22000 0.22128 0.22665 0.22837 Eigenvalues --- 0.24640 0.28661 0.30843 0.33675 0.33686 Eigenvalues --- 0.33727 0.33874 0.36833 0.37231 0.38330 Eigenvalues --- 0.39361 0.39925 0.40561 0.41187 0.43743 Eigenvalues --- 0.44956 0.45234 0.47943 0.49519 0.56533 Eigenvalues --- 0.60675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.55557585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30138 -1.23186 0.93728 0.02902 -0.03581 Iteration 1 RMS(Cart)= 0.03018406 RMS(Int)= 0.00061980 Iteration 2 RMS(Cart)= 0.00070677 RMS(Int)= 0.00027986 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 -0.00010 0.00052 -0.00020 0.00037 2.63750 R2 2.64449 0.00003 -0.00001 0.00022 0.00032 2.64482 R3 2.05851 -0.00005 -0.00001 0.00001 0.00000 2.05851 R4 2.65687 -0.00006 -0.00101 0.00003 -0.00104 2.65583 R5 2.05706 -0.00007 -0.00013 -0.00006 -0.00020 2.05686 R6 2.66106 0.00011 0.00081 -0.00010 0.00059 2.66165 R7 2.80422 -0.00002 -0.00118 -0.00043 -0.00176 2.80246 R8 2.64754 0.00008 -0.00068 -0.00004 -0.00077 2.64677 R9 2.83893 0.00010 0.00021 0.00005 0.00041 2.83934 R10 2.63827 -0.00013 0.00050 -0.00015 0.00042 2.63869 R11 2.05887 0.00000 -0.00005 0.00002 -0.00003 2.05884 R12 2.05688 -0.00003 -0.00001 0.00004 0.00003 2.05691 R13 2.08926 0.00021 -0.00049 0.00033 -0.00016 2.08910 R14 3.47659 0.00050 0.00022 0.00220 0.00219 3.47878 R15 2.10483 -0.00001 0.00035 -0.00072 -0.00036 2.10446 R16 2.09256 -0.00014 -0.00075 0.00007 -0.00069 2.09187 R17 2.70875 -0.00023 0.00100 -0.00126 -0.00003 2.70872 R18 2.09520 -0.00001 -0.00040 0.00040 0.00000 2.09521 R19 3.17041 -0.00010 -0.00004 0.00165 0.00165 3.17206 R20 2.76925 -0.00006 -0.00039 -0.00018 -0.00057 2.76868 A1 2.09768 0.00004 0.00052 -0.00007 0.00048 2.09815 A2 2.09178 0.00005 -0.00034 0.00042 0.00006 2.09184 A3 2.09373 -0.00009 -0.00018 -0.00035 -0.00054 2.09319 A4 2.10098 -0.00005 -0.00119 -0.00026 -0.00160 2.09938 A5 2.08895 0.00005 0.00056 0.00027 0.00091 2.08986 A6 2.09321 0.00000 0.00064 -0.00004 0.00068 2.09390 A7 2.08087 0.00007 0.00081 0.00049 0.00147 2.08234 A8 2.09101 0.00005 0.00610 0.00075 0.00748 2.09850 A9 2.11086 -0.00012 -0.00694 -0.00127 -0.00900 2.10187 A10 2.09539 -0.00010 0.00043 -0.00039 0.00008 2.09547 A11 2.08416 0.00009 -0.00503 -0.00009 -0.00566 2.07851 A12 2.10308 0.00000 0.00449 0.00045 0.00542 2.10851 A13 2.09917 0.00001 -0.00109 0.00012 -0.00108 2.09809 A14 2.09335 -0.00004 0.00069 -0.00042 0.00033 2.09368 A15 2.09066 0.00003 0.00039 0.00030 0.00075 2.09142 A16 2.09209 0.00003 0.00050 0.00010 0.00064 2.09274 A17 2.09622 -0.00008 -0.00013 -0.00044 -0.00060 2.09562 A18 2.09486 0.00005 -0.00037 0.00034 -0.00005 2.09481 A19 1.96142 -0.00015 0.00417 -0.00026 0.00429 1.96571 A20 1.99183 -0.00013 -0.00783 -0.00249 -0.01155 1.98029 A21 1.91407 0.00001 0.00188 0.00117 0.00338 1.91744 A22 1.87093 0.00003 0.00293 -0.00126 0.00222 1.87315 A23 1.82740 0.00004 -0.00259 0.00144 -0.00131 1.82610 A24 1.88965 0.00024 0.00180 0.00177 0.00382 1.89347 A25 1.96202 0.00023 0.00121 0.00070 0.00183 1.96384 A26 1.90129 -0.00006 -0.00392 0.00146 -0.00272 1.89857 A27 1.97745 -0.00004 0.00111 -0.00023 0.00107 1.97851 A28 1.91569 -0.00002 0.00068 -0.00041 0.00031 1.91600 A29 1.90752 -0.00026 0.00091 -0.00328 -0.00239 1.90514 A30 1.79194 0.00012 -0.00014 0.00188 0.00187 1.79381 A31 2.08166 0.00008 0.00292 -0.00024 0.00193 2.08359 A32 1.77737 -0.00003 -0.00271 0.00098 -0.00329 1.77407 A33 1.79966 0.00019 -0.00211 0.00087 -0.00096 1.79870 A34 1.91647 -0.00030 0.00211 -0.00165 0.00075 1.91722 D1 0.00440 -0.00002 -0.00088 0.00157 0.00072 0.00512 D2 3.13606 0.00000 0.00113 -0.00135 -0.00022 3.13584 D3 -3.13568 -0.00001 -0.00131 0.00233 0.00103 -3.13465 D4 -0.00403 0.00001 0.00070 -0.00060 0.00010 -0.00393 D5 0.01119 0.00000 0.00093 -0.00080 0.00014 0.01133 D6 -3.13610 0.00000 0.00013 0.00002 0.00014 -3.13596 D7 -3.13192 -0.00001 0.00136 -0.00156 -0.00017 -3.13209 D8 0.00398 -0.00001 0.00056 -0.00073 -0.00017 0.00381 D9 -0.01762 0.00001 -0.00029 -0.00043 -0.00078 -0.01840 D10 3.09235 -0.00006 -0.00126 -0.00119 -0.00242 3.08993 D11 3.13393 -0.00001 -0.00230 0.00250 0.00016 3.13409 D12 -0.03928 -0.00007 -0.00327 0.00175 -0.00148 -0.04077 D13 0.01541 0.00002 0.00142 -0.00147 -0.00001 0.01540 D14 -3.09087 0.00003 0.00486 -0.00032 0.00459 -3.08629 D15 -3.09419 0.00008 0.00212 -0.00075 0.00132 -3.09286 D16 0.08271 0.00010 0.00556 0.00040 0.00592 0.08864 D17 0.37125 0.00005 -0.04454 -0.00268 -0.04704 0.32421 D18 2.50624 -0.00013 -0.04332 -0.00649 -0.04959 2.45665 D19 -1.65366 0.00009 -0.04500 -0.00504 -0.05015 -1.70381 D20 -2.80252 -0.00001 -0.04536 -0.00341 -0.04850 -2.85102 D21 -0.66753 -0.00020 -0.04414 -0.00722 -0.05105 -0.71858 D22 1.45576 0.00002 -0.04581 -0.00577 -0.05162 1.40414 D23 -0.00002 -0.00003 -0.00137 0.00226 0.00089 0.00087 D24 -3.14008 0.00001 0.00067 -0.00034 0.00035 -3.13974 D25 3.10588 -0.00005 -0.00502 0.00108 -0.00402 3.10186 D26 -0.03419 -0.00001 -0.00298 -0.00151 -0.00456 -0.03875 D27 -1.30398 -0.00001 0.01794 0.00215 0.02012 -1.28386 D28 0.82326 0.00008 0.01685 0.00311 0.01981 0.84307 D29 2.80583 0.00018 0.01487 0.00619 0.02101 2.82684 D30 1.87308 0.00001 0.02147 0.00332 0.02486 1.89795 D31 -2.28286 0.00010 0.02038 0.00429 0.02456 -2.25830 D32 -0.30030 0.00019 0.01840 0.00736 0.02576 -0.27454 D33 -0.01336 0.00002 0.00019 -0.00111 -0.00094 -0.01430 D34 3.13393 0.00002 0.00099 -0.00193 -0.00094 3.13299 D35 3.12671 -0.00002 -0.00184 0.00148 -0.00040 3.12631 D36 -0.00919 -0.00001 -0.00104 0.00066 -0.00040 -0.00959 D37 0.35885 0.00026 0.05355 0.01153 0.06502 0.42387 D38 2.34583 -0.00001 0.05417 0.01037 0.06438 2.41021 D39 2.54264 0.00000 0.05579 0.00850 0.06428 2.60692 D40 -1.75356 -0.00027 0.05642 0.00735 0.06363 -1.68993 D41 -1.77785 0.00017 0.05507 0.01038 0.06566 -1.71219 D42 0.20913 -0.00010 0.05569 0.00923 0.06502 0.27415 D43 -1.11750 -0.00003 0.00315 0.00507 0.00857 -1.10893 D44 1.03759 0.00021 0.00250 0.00665 0.00925 1.04684 D45 3.06466 -0.00003 0.00377 0.00367 0.00760 3.07226 D46 0.51193 -0.00008 -0.03559 -0.01116 -0.04688 0.46505 D47 -1.38655 -0.00018 -0.03275 -0.01201 -0.04457 -1.43112 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.165078 0.001800 NO RMS Displacement 0.030310 0.001200 NO Predicted change in Energy=-2.722448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.649443 0.848813 -0.215224 2 6 0 -5.261181 0.830704 -0.072442 3 6 0 -4.553447 2.028506 0.126424 4 6 0 -5.257237 3.248150 0.157637 5 6 0 -6.650008 3.258477 0.010027 6 6 0 -7.346650 2.061429 -0.167479 7 1 0 -2.624300 1.055089 0.009128 8 1 0 -7.191615 -0.084432 -0.362573 9 1 0 -4.727321 -0.117251 -0.105436 10 6 0 -3.086644 2.001999 0.343393 11 6 0 -4.488777 4.531573 0.298510 12 1 0 -7.192541 4.203004 0.032696 13 1 0 -8.429857 2.072294 -0.273851 14 1 0 -4.093981 4.679183 1.322099 15 8 0 -3.407546 4.527698 -0.642523 16 16 0 -2.196031 3.374614 -0.500183 17 8 0 -1.218465 3.801520 0.504156 18 1 0 -5.070299 5.427189 0.000182 19 1 0 -2.864402 2.054072 1.433382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395703 0.000000 3 C 2.429320 1.405405 0.000000 4 C 2.798943 2.428373 1.408483 0.000000 5 C 2.420169 2.798164 2.433504 1.400609 0.000000 6 C 1.399576 2.423406 2.808815 2.424800 1.396332 7 H 4.036664 2.647668 2.164003 3.429858 4.589253 8 H 1.089316 2.155975 3.415195 3.888257 3.406936 9 H 2.154040 1.088445 2.165239 3.417007 3.886592 10 C 3.786215 2.504688 1.483000 2.509755 3.793077 11 C 4.300596 3.798769 2.509809 1.502515 2.524860 12 H 3.406908 3.887623 3.420825 2.161657 1.089490 13 H 2.161068 3.409196 3.897267 3.410915 2.157656 14 H 4.854429 4.256512 2.943949 2.181053 3.205185 15 O 4.922060 4.174772 2.854878 2.387228 3.542641 16 S 5.127743 4.006193 2.786046 3.133640 4.484608 17 O 6.223465 5.049928 3.795836 4.091207 5.480941 18 H 4.847847 4.601020 3.440075 2.192703 2.683074 19 H 4.300824 3.083616 2.135806 2.962939 4.219875 6 7 8 9 10 6 C 0.000000 7 H 4.831614 0.000000 8 H 2.160281 4.721974 0.000000 9 H 3.407547 2.410435 2.477891 0.000000 10 C 4.290940 1.105502 4.658580 2.717441 0.000000 11 C 3.806074 3.955497 5.389793 4.672434 2.892531 12 H 2.156424 5.547860 4.305619 4.976042 4.668977 13 H 1.088472 5.900786 2.488490 4.304793 5.379206 14 H 4.432983 4.125277 5.926676 5.044279 3.023228 15 O 4.671690 3.618997 5.972378 4.858582 2.730232 16 S 5.325788 2.413091 6.077812 4.330862 1.840892 17 O 6.405752 3.124790 7.178466 5.295322 2.598888 18 H 4.066722 5.009815 5.916886 5.556041 3.972984 19 H 4.759554 1.756165 5.150090 3.248549 1.113634 11 12 13 14 15 11 C 0.000000 12 H 2.736596 0.000000 13 H 4.680573 2.482911 0.000000 14 H 1.106972 3.389747 5.304974 0.000000 15 O 1.433394 3.858437 5.602547 2.086595 0.000000 16 S 2.689451 5.092671 6.372429 2.936805 1.678580 17 O 3.357113 6.006085 7.456520 3.115752 2.575710 18 H 1.108736 2.450224 4.755738 1.805594 1.996722 19 H 3.172466 5.031165 5.821449 2.900941 3.274632 16 17 18 19 16 S 0.000000 17 O 1.465122 0.000000 18 H 3.567190 4.211106 0.000000 19 H 2.435000 2.574130 4.277611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996046 -0.933618 -0.164984 2 6 0 -1.722160 -1.490593 -0.042593 3 6 0 -0.604323 -0.664414 0.164848 4 6 0 -0.780551 0.731688 0.225429 5 6 0 -2.061643 1.283332 0.098154 6 6 0 -3.168807 0.453124 -0.088081 7 1 0 0.796330 -2.306157 0.004362 8 1 0 -3.858409 -1.581052 -0.319151 9 1 0 -1.597377 -2.570430 -0.098222 10 6 0 0.739255 -1.261027 0.360141 11 6 0 0.426013 1.614453 0.375361 12 1 0 -2.195824 2.363575 0.143531 13 1 0 -4.163999 0.884600 -0.178595 14 1 0 0.854561 1.577106 1.395330 15 8 0 1.414512 1.211252 -0.581152 16 16 0 2.085857 -0.323530 -0.474513 17 8 0 3.159708 -0.328628 0.522181 18 1 0 0.234621 2.671157 0.099608 19 1 0 0.972200 -1.320980 1.447487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4265205 0.6887478 0.5676582 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 341.1371700258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000353 -0.000656 -0.000840 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) = -0.789592959803E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.000031003 0.000084359 -0.000028569 2 6 0.000003631 -0.000007893 0.000150706 3 6 -0.000213714 -0.000377703 -0.000006378 4 6 -0.000035953 0.000293915 -0.000038005 5 6 -0.000123337 -0.000114923 0.000052759 6 6 0.000089937 0.000041149 -0.000008488 7 1 -0.000146652 -0.000138962 -0.000183571 8 1 -0.000016304 0.000055726 -0.000008707 9 1 -0.000002848 0.000063146 -0.000058470 10 6 0.000256284 -0.000158586 0.000537531 11 6 -0.000051887 -0.000173954 -0.000344383 12 1 0.000018868 -0.000003845 -0.000033574 13 1 0.000032184 -0.000035367 -0.000017438 14 1 -0.000035462 0.000188768 -0.000067181 15 8 0.000086371 0.000281532 0.000358925 16 16 0.000288793 -0.000173491 -0.000178097 17 8 -0.000115643 0.000297090 -0.000141002 18 1 -0.000017779 -0.000039637 0.000166946 19 1 -0.000047492 -0.000081323 -0.000153004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537531 RMS 0.000165262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434789 RMS 0.000102261 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 22 25 26 DE= -1.76D-05 DEPred=-2.72D-05 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.1084D+00 6.5712D-01 Trust test= 6.47D-01 RLast= 2.19D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00589 0.00812 0.01859 0.01960 Eigenvalues --- 0.02020 0.02064 0.02155 0.02194 0.02265 Eigenvalues --- 0.02554 0.03279 0.05527 0.06125 0.07626 Eigenvalues --- 0.08731 0.10389 0.11937 0.12052 0.12558 Eigenvalues --- 0.13862 0.15809 0.15995 0.16002 0.16022 Eigenvalues --- 0.17969 0.21992 0.22040 0.22661 0.22831 Eigenvalues --- 0.24548 0.27117 0.30744 0.33660 0.33684 Eigenvalues --- 0.33724 0.33819 0.36610 0.36963 0.38124 Eigenvalues --- 0.39357 0.39682 0.39976 0.40928 0.41705 Eigenvalues --- 0.44227 0.45044 0.47627 0.48714 0.55987 Eigenvalues --- 0.60439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.45061529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33952 -0.82681 0.22281 0.26421 0.00027 Iteration 1 RMS(Cart)= 0.04890505 RMS(Int)= 0.00172563 Iteration 2 RMS(Cart)= 0.00178056 RMS(Int)= 0.00102362 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00102362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63750 -0.00005 -0.00089 0.00001 -0.00106 2.63644 R2 2.64482 -0.00010 -0.00015 0.00013 -0.00045 2.64436 R3 2.05851 -0.00004 -0.00015 -0.00001 -0.00016 2.05835 R4 2.65583 -0.00012 0.00130 -0.00002 0.00154 2.65737 R5 2.05686 -0.00005 -0.00003 0.00001 -0.00002 2.05685 R6 2.66165 0.00030 -0.00018 -0.00070 -0.00033 2.66132 R7 2.80246 0.00025 0.00241 0.00026 0.00332 2.80578 R8 2.64677 0.00002 0.00141 0.00013 0.00171 2.64848 R9 2.83934 0.00000 -0.00015 -0.00012 -0.00083 2.83851 R10 2.63869 -0.00012 -0.00104 -0.00003 -0.00133 2.63736 R11 2.05884 -0.00001 0.00012 0.00001 0.00013 2.05897 R12 2.05691 -0.00003 -0.00010 -0.00001 -0.00011 2.05681 R13 2.08910 0.00011 0.00156 -0.00001 0.00156 2.09065 R14 3.47878 0.00043 -0.00253 0.00045 -0.00132 3.47746 R15 2.10446 -0.00016 -0.00009 -0.00048 -0.00057 2.10389 R16 2.09187 -0.00005 0.00056 0.00030 0.00086 2.09273 R17 2.70872 -0.00008 -0.00213 0.00005 -0.00294 2.70578 R18 2.09521 -0.00007 0.00024 0.00018 0.00042 2.09563 R19 3.17206 0.00014 0.00120 -0.00018 0.00074 3.17280 R20 2.76868 -0.00009 0.00044 -0.00011 0.00033 2.76901 A1 2.09815 0.00007 -0.00054 -0.00005 -0.00067 2.09748 A2 2.09184 0.00001 0.00076 0.00004 0.00084 2.09268 A3 2.09319 -0.00008 -0.00022 0.00001 -0.00017 2.09302 A4 2.09938 -0.00002 0.00174 -0.00003 0.00233 2.10171 A5 2.08986 0.00003 -0.00053 -0.00006 -0.00090 2.08896 A6 2.09390 -0.00001 -0.00120 0.00011 -0.00141 2.09249 A7 2.08234 -0.00001 -0.00126 0.00016 -0.00178 2.08055 A8 2.09850 0.00002 -0.00906 -0.00048 -0.01206 2.08644 A9 2.10187 0.00000 0.01041 0.00031 0.01393 2.11580 A10 2.09547 -0.00007 -0.00088 0.00001 -0.00103 2.09444 A11 2.07851 0.00010 0.00915 -0.00024 0.01102 2.08953 A12 2.10851 -0.00003 -0.00815 0.00024 -0.00980 2.09871 A13 2.09809 -0.00001 0.00160 0.00004 0.00209 2.10018 A14 2.09368 -0.00001 -0.00102 -0.00001 -0.00126 2.09242 A15 2.09142 0.00001 -0.00057 -0.00003 -0.00083 2.09059 A16 2.09274 0.00005 -0.00063 -0.00011 -0.00089 2.09185 A17 2.09562 -0.00006 -0.00013 0.00001 -0.00004 2.09558 A18 2.09481 0.00001 0.00076 0.00010 0.00093 2.09574 A19 1.96571 -0.00010 -0.00844 -0.00050 -0.01037 1.95533 A20 1.98029 -0.00016 0.01163 -0.00018 0.01617 1.99645 A21 1.91744 0.00001 -0.00193 -0.00052 -0.00365 1.91380 A22 1.87315 0.00014 -0.00292 -0.00035 -0.00530 1.86785 A23 1.82610 0.00003 0.00275 0.00117 0.00447 1.83057 A24 1.89347 0.00010 -0.00167 0.00053 -0.00209 1.89138 A25 1.96384 0.00012 -0.00119 0.00031 -0.00065 1.96319 A26 1.89857 -0.00005 0.00793 -0.00046 0.00849 1.90706 A27 1.97851 -0.00001 -0.00250 0.00015 -0.00305 1.97547 A28 1.91600 -0.00003 -0.00186 0.00055 -0.00152 1.91449 A29 1.90514 -0.00014 -0.00181 -0.00119 -0.00291 1.90223 A30 1.79381 0.00009 -0.00047 0.00070 -0.00025 1.79356 A31 2.08359 0.00015 -0.00444 -0.00058 -0.00269 2.08090 A32 1.77407 0.00001 0.00246 -0.00008 0.00778 1.78185 A33 1.79870 0.00032 0.00590 0.00038 0.00544 1.80414 A34 1.91722 -0.00025 -0.00504 -0.00101 -0.00709 1.91014 D1 0.00512 -0.00002 -0.00011 -0.00104 -0.00121 0.00390 D2 3.13584 0.00003 0.00072 0.00088 0.00161 3.13745 D3 -3.13465 -0.00003 0.00004 -0.00154 -0.00155 -3.13620 D4 -0.00393 0.00003 0.00087 0.00038 0.00127 -0.00266 D5 0.01133 0.00001 -0.00089 0.00002 -0.00092 0.01041 D6 -3.13596 -0.00001 -0.00033 -0.00052 -0.00083 -3.13679 D7 -3.13209 0.00002 -0.00104 0.00052 -0.00058 -3.13267 D8 0.00381 0.00000 -0.00049 -0.00002 -0.00049 0.00332 D9 -0.01840 0.00002 0.00085 0.00122 0.00223 -0.01616 D10 3.08993 0.00005 0.00470 0.00110 0.00582 3.09575 D11 3.13409 -0.00004 0.00002 -0.00070 -0.00060 3.13349 D12 -0.04077 -0.00001 0.00386 -0.00082 0.00299 -0.03777 D13 0.01540 0.00001 -0.00062 -0.00040 -0.00116 0.01424 D14 -3.08629 0.00003 -0.00593 -0.00076 -0.00686 -3.09315 D15 -3.09286 -0.00002 -0.00427 -0.00026 -0.00430 -3.09716 D16 0.08864 0.00000 -0.00958 -0.00062 -0.01000 0.07864 D17 0.32421 0.00002 0.08078 0.00182 0.08193 0.40614 D18 2.45665 0.00000 0.07895 0.00083 0.07909 2.53574 D19 -1.70381 0.00002 0.08351 0.00101 0.08494 -1.61887 D20 -2.85102 0.00005 0.08455 0.00169 0.08528 -2.76574 D21 -0.71858 0.00003 0.08271 0.00070 0.08244 -0.63614 D22 1.40414 0.00006 0.08727 0.00088 0.08829 1.49243 D23 0.00087 -0.00003 -0.00039 -0.00060 -0.00098 -0.00010 D24 -3.13974 0.00002 -0.00050 0.00094 0.00038 -3.13935 D25 3.10186 -0.00005 0.00515 -0.00025 0.00524 3.10710 D26 -0.03875 0.00000 0.00504 0.00130 0.00660 -0.03215 D27 -1.28386 -0.00003 -0.03823 0.00065 -0.03770 -1.32156 D28 0.84307 -0.00002 -0.03582 0.00123 -0.03409 0.80899 D29 2.82684 0.00006 -0.03290 0.00188 -0.03084 2.79600 D30 1.89795 -0.00001 -0.04364 0.00029 -0.04362 1.85433 D31 -2.25830 0.00000 -0.04123 0.00087 -0.04001 -2.29831 D32 -0.27454 0.00008 -0.03830 0.00152 -0.03676 -0.31130 D33 -0.01430 0.00002 0.00114 0.00080 0.00200 -0.01230 D34 3.13299 0.00004 0.00059 0.00134 0.00191 3.13490 D35 3.12631 -0.00003 0.00125 -0.00075 0.00064 3.12695 D36 -0.00959 -0.00001 0.00069 -0.00020 0.00056 -0.00903 D37 0.42387 0.00004 -0.09786 -0.00122 -0.09892 0.32495 D38 2.41021 -0.00012 -0.10043 -0.00222 -0.10205 2.30816 D39 2.60692 -0.00009 -0.10306 -0.00226 -0.10524 2.50168 D40 -1.68993 -0.00025 -0.10563 -0.00325 -0.10837 -1.79829 D41 -1.71219 0.00006 -0.10207 -0.00082 -0.10365 -1.81584 D42 0.27415 -0.00010 -0.10464 -0.00182 -0.10678 0.16737 D43 -1.10893 0.00004 0.00095 -0.00188 -0.00208 -1.11101 D44 1.04684 0.00015 0.00349 -0.00144 0.00173 1.04857 D45 3.07226 0.00003 0.00040 -0.00220 -0.00237 3.06989 D46 0.46505 -0.00004 0.06139 0.00165 0.06368 0.52872 D47 -1.43112 -0.00032 0.05546 0.00160 0.05655 -1.37457 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.251570 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-4.905172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.651087 0.849694 -0.190078 2 6 0 -5.261947 0.831486 -0.062089 3 6 0 -4.547500 2.029641 0.115227 4 6 0 -5.249037 3.250479 0.142422 5 6 0 -6.644330 3.260054 0.010863 6 6 0 -7.345535 2.063811 -0.147566 7 1 0 -2.632387 1.057934 -0.106074 8 1 0 -7.196513 -0.083859 -0.322052 9 1 0 -4.730183 -0.117724 -0.092417 10 6 0 -3.076048 1.982970 0.307967 11 6 0 -4.492034 4.541725 0.268367 12 1 0 -7.184986 4.205813 0.030066 13 1 0 -8.429684 2.075564 -0.243106 14 1 0 -4.125257 4.718884 1.298165 15 8 0 -3.387219 4.532436 -0.642379 16 16 0 -2.166622 3.397665 -0.438959 17 8 0 -1.271826 3.831415 0.637281 18 1 0 -5.075782 5.424236 -0.063598 19 1 0 -2.841766 1.950405 1.395883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395142 0.000000 3 C 2.431165 1.406218 0.000000 4 C 2.800012 2.427657 1.408311 0.000000 5 C 2.418731 2.795397 2.433414 1.401515 0.000000 6 C 1.399337 2.422244 2.810556 2.426433 1.395630 7 H 4.024969 2.639660 2.158900 3.422844 4.578067 8 H 1.089233 2.155918 3.416923 3.889243 3.405509 9 H 2.152977 1.088436 2.165101 3.416014 3.883814 10 C 3.783288 2.498202 1.484756 2.521084 3.801559 11 C 4.301486 3.803662 2.517359 1.502076 2.518208 12 H 3.405444 3.884927 3.420425 2.161755 1.089559 13 H 2.160781 3.408087 3.898956 3.412561 2.157546 14 H 4.854412 4.272496 2.968108 2.180559 3.182933 15 O 4.941660 4.189078 2.860805 2.392842 3.557310 16 S 5.163770 4.038359 2.801284 3.140214 4.502349 17 O 6.205774 5.040810 3.774781 4.049763 5.438994 18 H 4.839837 4.596522 3.440108 2.190361 2.673869 19 H 4.270570 3.038905 2.134453 3.009370 4.253581 6 7 8 9 10 6 C 0.000000 7 H 4.819468 0.000000 8 H 2.159894 4.709733 0.000000 9 H 3.406201 2.404809 2.477229 0.000000 10 C 4.294480 1.106326 4.652627 2.703587 0.000000 11 C 3.802042 3.966774 5.390625 4.679460 2.924690 12 H 2.155343 5.536591 4.304116 4.973333 4.679918 13 H 1.088415 5.887530 2.487982 4.303433 5.382720 14 H 4.416983 4.195606 5.926556 5.068770 3.092986 15 O 4.691184 3.595770 5.993623 4.871345 2.738570 16 S 5.355857 2.408753 6.118372 4.364618 1.840194 17 O 6.374194 3.177405 7.166004 5.299848 2.603923 18 H 4.056019 5.003657 5.907911 5.552801 3.997413 19 H 4.762250 1.759608 5.104249 3.171484 1.113333 11 12 13 14 15 11 C 0.000000 12 H 2.724264 0.000000 13 H 4.674253 2.482309 0.000000 14 H 1.107427 3.351605 5.281169 0.000000 15 O 1.431837 3.870645 5.623352 2.084508 0.000000 16 S 2.686395 5.104611 6.404081 2.932485 1.678971 17 O 3.318188 5.956034 7.422468 3.060464 2.569796 18 H 1.108958 2.437636 4.742835 1.804277 1.995379 19 H 3.272554 5.080933 5.824670 3.053092 3.334504 16 17 18 19 16 S 0.000000 17 O 1.465296 0.000000 18 H 3.565262 4.183108 0.000000 19 H 2.432493 2.564837 4.380458 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 -3.009591 -0.919897 -0.138756 2 6 0 -1.737075 -1.484543 -0.047658 3 6 0 -0.607042 -0.667676 0.134560 4 6 0 -0.772819 0.729101 0.204354 5 6 0 -2.054440 1.288320 0.109678 6 6 0 -3.171235 0.467484 -0.053973 7 1 0 0.769403 -2.305278 -0.156148 8 1 0 -3.879626 -1.560948 -0.274848 9 1 0 -1.620917 -2.564923 -0.110742 10 6 0 0.731070 -1.292593 0.287650 11 6 0 0.432033 1.616368 0.335957 12 1 0 -2.180310 2.369328 0.161808 13 1 0 -4.165259 0.905776 -0.120774 14 1 0 0.855713 1.606210 1.359083 15 8 0 1.429556 1.200954 -0.603478 16 16 0 2.110245 -0.326616 -0.454698 17 8 0 3.120962 -0.309008 0.606072 18 1 0 0.235969 2.666113 0.036987 19 1 0 0.951568 -1.445364 1.368183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4210699 0.6876547 0.5663342 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 341.0431794236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000529 0.001063 0.001586 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789113180395E-01 A.U. after 17 cycles NFock= 16 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 0.000050031 -0.000180639 0.000020196 2 6 0.000038890 -0.000029474 -0.000064111 3 6 0.000086949 0.000379480 -0.000376698 4 6 0.000193417 -0.000406467 -0.000024777 5 6 0.000014131 0.000027458 -0.000028900 6 6 -0.000144007 0.000107302 0.000013683 7 1 0.000075143 0.000007458 0.000046766 8 1 0.000005635 -0.000015466 0.000002481 9 1 -0.000006986 -0.000032131 0.000008498 10 6 -0.000298906 0.000444932 0.000402383 11 6 0.000114581 -0.000052128 0.000358987 12 1 -0.000006845 0.000015326 0.000006432 13 1 -0.000007009 0.000008445 0.000001022 14 1 0.000011358 -0.000020447 0.000013869 15 8 0.000315643 -0.000501034 -0.000112968 16 16 -0.000336933 0.000250306 -0.000507176 17 8 -0.000031613 -0.000109030 0.000113815 18 1 -0.000016118 0.000083189 0.000059349 19 1 -0.000057361 0.000022920 0.000067150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507176 RMS 0.000188210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568592 RMS 0.000113832 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 22 25 26 27 DE= 4.80D-05 DEPred=-4.91D-05 R=-9.78D-01 Trust test=-9.78D-01 RLast= 3.53D-01 DXMaxT set to 1.22D+00 ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.00632 0.00775 0.01866 0.01972 Eigenvalues --- 0.02020 0.02102 0.02155 0.02196 0.02287 Eigenvalues --- 0.02613 0.04103 0.05461 0.06091 0.07610 Eigenvalues --- 0.08723 0.10443 0.12001 0.12160 0.12609 Eigenvalues --- 0.13956 0.15845 0.15996 0.16003 0.16023 Eigenvalues --- 0.18051 0.21601 0.22002 0.22580 0.22835 Eigenvalues --- 0.24575 0.26848 0.30721 0.33665 0.33685 Eigenvalues --- 0.33727 0.33833 0.36670 0.36835 0.38194 Eigenvalues --- 0.39378 0.39910 0.40144 0.40984 0.41935 Eigenvalues --- 0.44397 0.45072 0.47713 0.48761 0.55941 Eigenvalues --- 0.60469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.81688665D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61383 0.96174 -0.55293 -0.22624 0.20360 Iteration 1 RMS(Cart)= 0.03644568 RMS(Int)= 0.00080795 Iteration 2 RMS(Cart)= 0.00101582 RMS(Int)= 0.00013620 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 0.00003 0.00063 0.00013 0.00073 2.63717 R2 2.64436 0.00018 0.00034 -0.00004 0.00024 2.64460 R3 2.05835 0.00001 0.00005 0.00001 0.00005 2.05840 R4 2.65737 0.00009 -0.00124 -0.00009 -0.00129 2.65608 R5 2.05685 0.00002 -0.00013 0.00002 -0.00011 2.05674 R6 2.66132 -0.00049 0.00057 -0.00027 0.00040 2.66172 R7 2.80578 -0.00028 -0.00224 0.00019 -0.00195 2.80384 R8 2.64848 0.00006 -0.00108 -0.00008 -0.00114 2.64733 R9 2.83851 0.00002 0.00057 -0.00018 0.00031 2.83883 R10 2.63736 0.00007 0.00074 0.00010 0.00080 2.63816 R11 2.05897 0.00002 -0.00007 -0.00002 -0.00008 2.05888 R12 2.05681 0.00001 0.00005 -0.00001 0.00004 2.05685 R13 2.09065 0.00001 -0.00064 0.00000 -0.00064 2.09001 R14 3.47746 -0.00015 0.00153 0.00038 0.00200 3.47946 R15 2.10389 0.00005 0.00008 -0.00051 -0.00043 2.10347 R16 2.09273 0.00001 -0.00079 0.00019 -0.00060 2.09213 R17 2.70578 0.00015 0.00110 0.00042 0.00140 2.70718 R18 2.09563 0.00006 -0.00020 -0.00010 -0.00030 2.09533 R19 3.17280 -0.00057 0.00076 -0.00070 0.00001 3.17280 R20 2.76901 0.00003 -0.00047 -0.00008 -0.00056 2.76845 A1 2.09748 -0.00007 0.00057 -0.00001 0.00055 2.09803 A2 2.09268 0.00002 -0.00028 -0.00011 -0.00039 2.09230 A3 2.09302 0.00005 -0.00029 0.00012 -0.00016 2.09286 A4 2.10171 -0.00001 -0.00185 0.00001 -0.00175 2.09996 A5 2.08896 -0.00002 0.00090 -0.00011 0.00075 2.08970 A6 2.09249 0.00003 0.00094 0.00011 0.00100 2.09349 A7 2.08055 0.00009 0.00154 -0.00003 0.00142 2.08198 A8 2.08644 -0.00002 0.00909 -0.00013 0.00861 2.09505 A9 2.11580 -0.00007 -0.01069 0.00018 -0.01006 2.10574 A10 2.09444 0.00006 0.00044 0.00014 0.00056 2.09500 A11 2.08953 -0.00010 -0.00752 -0.00030 -0.00752 2.08201 A12 2.09871 0.00004 0.00691 0.00019 0.00683 2.10554 A13 2.10018 0.00000 -0.00146 -0.00004 -0.00144 2.09874 A14 2.09242 0.00000 0.00070 0.00012 0.00079 2.09321 A15 2.09059 0.00000 0.00076 -0.00008 0.00064 2.09123 A16 2.09185 -0.00007 0.00074 -0.00006 0.00065 2.09250 A17 2.09558 0.00004 -0.00035 0.00013 -0.00021 2.09537 A18 2.09574 0.00002 -0.00038 -0.00007 -0.00045 2.09530 A19 1.95533 -0.00004 0.00637 -0.00043 0.00573 1.96107 A20 1.99645 0.00011 -0.01301 -0.00012 -0.01249 1.98396 A21 1.91380 -0.00001 0.00341 0.00031 0.00358 1.91738 A22 1.86785 -0.00018 0.00353 -0.00011 0.00314 1.87099 A23 1.83057 0.00001 -0.00264 0.00028 -0.00228 1.82829 A24 1.89138 0.00011 0.00312 0.00011 0.00310 1.89448 A25 1.96319 0.00005 0.00139 -0.00010 0.00133 1.96452 A26 1.90706 -0.00004 -0.00484 -0.00045 -0.00518 1.90187 A27 1.97547 -0.00001 0.00176 0.00028 0.00195 1.97742 A28 1.91449 0.00006 0.00075 0.00013 0.00087 1.91536 A29 1.90223 -0.00003 -0.00025 0.00009 -0.00015 1.90208 A30 1.79356 -0.00002 0.00110 0.00008 0.00111 1.79467 A31 2.08090 -0.00003 0.00220 0.00030 0.00279 2.08369 A32 1.78185 -0.00011 -0.00510 -0.00014 -0.00456 1.77729 A33 1.80414 -0.00021 -0.00251 0.00033 -0.00230 1.80184 A34 1.91014 -0.00001 0.00306 -0.00041 0.00251 1.91265 D1 0.00390 0.00000 0.00068 -0.00029 0.00039 0.00429 D2 3.13745 -0.00002 -0.00047 0.00035 -0.00011 3.13734 D3 -3.13620 0.00000 0.00092 -0.00046 0.00045 -3.13575 D4 -0.00266 -0.00002 -0.00023 0.00018 -0.00005 -0.00271 D5 0.01041 -0.00001 0.00052 -0.00016 0.00035 0.01077 D6 -3.13679 0.00001 0.00038 -0.00034 0.00004 -3.13674 D7 -3.13267 -0.00002 0.00029 0.00001 0.00029 -3.13237 D8 0.00332 0.00000 0.00015 -0.00017 -0.00002 0.00330 D9 -0.01616 0.00002 -0.00125 0.00063 -0.00060 -0.01677 D10 3.09575 -0.00007 -0.00340 0.00152 -0.00188 3.09388 D11 3.13349 0.00004 -0.00009 -0.00001 -0.00010 3.13340 D12 -0.03777 -0.00005 -0.00225 0.00088 -0.00137 -0.03915 D13 0.01424 -0.00002 0.00063 -0.00052 0.00009 0.01433 D14 -3.09315 -0.00007 0.00554 -0.00147 0.00406 -3.08909 D15 -3.09716 0.00007 0.00242 -0.00143 0.00104 -3.09612 D16 0.07864 0.00002 0.00733 -0.00237 0.00501 0.08365 D17 0.40614 -0.00001 -0.05876 0.00033 -0.05852 0.34762 D18 2.53574 -0.00020 -0.05903 -0.00024 -0.05935 2.47639 D19 -1.61887 0.00001 -0.06150 0.00004 -0.06140 -1.68026 D20 -2.76574 -0.00010 -0.06071 0.00123 -0.05961 -2.82535 D21 -0.63614 -0.00029 -0.06098 0.00066 -0.06044 -0.69658 D22 1.49243 -0.00008 -0.06345 0.00095 -0.06248 1.42995 D23 -0.00010 0.00001 0.00059 0.00008 0.00067 0.00057 D24 -3.13935 -0.00001 0.00015 0.00034 0.00048 -3.13887 D25 3.10710 0.00006 -0.00471 0.00102 -0.00364 3.10346 D26 -0.03215 0.00004 -0.00515 0.00128 -0.00384 -0.03598 D27 -1.32156 0.00005 0.02571 0.00226 0.02796 -1.29360 D28 0.80899 0.00013 0.02419 0.00203 0.02630 0.83528 D29 2.79600 0.00007 0.02352 0.00200 0.02555 2.82155 D30 1.85433 0.00000 0.03080 0.00131 0.03208 1.88641 D31 -2.29831 0.00007 0.02927 0.00109 0.03042 -2.26789 D32 -0.31130 0.00002 0.02861 0.00106 0.02967 -0.28163 D33 -0.01230 0.00001 -0.00115 0.00026 -0.00088 -0.01318 D34 3.13490 -0.00001 -0.00101 0.00044 -0.00057 3.13434 D35 3.12695 0.00002 -0.00071 0.00001 -0.00069 3.12627 D36 -0.00903 0.00001 -0.00057 0.00019 -0.00037 -0.00940 D37 0.32495 0.00024 0.07543 0.00085 0.07632 0.40127 D38 2.30816 0.00012 0.07613 0.00047 0.07667 2.38483 D39 2.50168 0.00013 0.07739 0.00013 0.07755 2.57923 D40 -1.79829 0.00001 0.07808 -0.00025 0.07790 -1.72040 D41 -1.81584 0.00010 0.07753 0.00046 0.07791 -1.73793 D42 0.16737 -0.00002 0.07823 0.00007 0.07826 0.24563 D43 -1.11101 -0.00014 0.00605 -0.00036 0.00554 -1.10546 D44 1.04857 -0.00008 0.00509 -0.00070 0.00435 1.05292 D45 3.06989 -0.00010 0.00569 -0.00051 0.00511 3.07500 D46 0.52872 -0.00007 -0.05159 -0.00099 -0.05251 0.47621 D47 -1.37457 0.00022 -0.04754 -0.00116 -0.04878 -1.42335 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.195768 0.001800 NO RMS Displacement 0.036632 0.001200 NO Predicted change in Energy=-4.744468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.649941 0.849024 -0.208279 2 6 0 -5.261664 0.830557 -0.067380 3 6 0 -4.552049 2.028402 0.125352 4 6 0 -5.254929 3.248669 0.154284 5 6 0 -6.648266 3.258896 0.009185 6 6 0 -7.346126 2.062222 -0.163806 7 1 0 -2.627947 1.054234 -0.023174 8 1 0 -7.193266 -0.084073 -0.351868 9 1 0 -4.728467 -0.117734 -0.099208 10 6 0 -3.083564 1.996208 0.335018 11 6 0 -4.490094 4.534280 0.291998 12 1 0 -7.190018 4.203957 0.029276 13 1 0 -8.429366 2.073319 -0.269451 14 1 0 -4.103592 4.690772 1.317578 15 8 0 -3.402058 4.530956 -0.639904 16 16 0 -2.189040 3.380359 -0.486058 17 8 0 -1.229637 3.811515 0.533685 18 1 0 -5.073282 5.426412 -0.013660 19 1 0 -2.856437 2.024655 1.424335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395531 0.000000 3 C 2.429690 1.405536 0.000000 4 C 2.799251 2.428260 1.408520 0.000000 5 C 2.419665 2.797384 2.433461 1.400909 0.000000 6 C 1.399464 2.423072 2.809203 2.425272 1.396053 7 H 4.031478 2.643568 2.161766 3.427546 4.585253 8 H 1.089261 2.156053 3.415599 3.888510 3.406292 9 H 2.153737 1.088379 2.165053 3.416737 3.885744 10 C 3.785531 2.502955 1.483726 2.513195 3.795740 11 C 4.300735 3.800268 2.512177 1.502242 2.522754 12 H 3.406419 3.886866 3.420694 2.161660 1.089514 13 H 2.160785 3.408757 3.897624 3.411459 2.157672 14 H 4.855014 4.261514 2.951395 2.181397 3.199613 15 O 4.928658 4.180774 2.858474 2.389168 3.546451 16 S 5.136580 4.014698 2.790236 3.134813 4.488286 17 O 6.221460 5.050211 3.792710 4.082122 5.471931 18 H 4.845225 4.600028 3.440563 2.191749 2.679406 19 H 4.293974 3.071840 2.135994 2.977247 4.231307 6 7 8 9 10 6 C 0.000000 7 H 4.826700 0.000000 8 H 2.159934 4.716558 0.000000 9 H 3.407128 2.406548 2.477944 0.000000 10 C 4.292157 1.105986 4.657148 2.713486 0.000000 11 C 3.804700 3.959501 5.389887 4.674516 2.902066 12 H 2.156080 5.544006 4.304937 4.975215 4.672322 13 H 1.088436 5.895392 2.487785 4.304225 5.380420 14 H 4.429199 4.147235 5.927249 5.051682 3.044102 15 O 4.677284 3.614859 5.979525 4.864364 2.734385 16 S 5.332623 2.412003 6.087903 4.339931 1.841253 17 O 6.399841 3.141331 7.178069 5.299185 2.602279 18 H 4.062774 5.009560 5.913895 5.555517 3.980810 19 H 4.762448 1.757615 5.139038 3.227307 1.113107 11 12 13 14 15 11 C 0.000000 12 H 2.732713 0.000000 13 H 4.678612 2.482910 0.000000 14 H 1.107108 3.379754 5.299249 0.000000 15 O 1.432576 3.860488 5.608123 2.085528 0.000000 16 S 2.689192 5.094474 6.379415 2.938672 1.678975 17 O 3.348341 5.994546 7.449997 3.105994 2.571833 18 H 1.108799 2.444751 4.750996 1.803790 1.996750 19 H 3.201443 5.047323 5.824844 2.945330 3.292466 16 17 18 19 16 S 0.000000 17 O 1.465001 0.000000 18 H 3.567680 4.204889 0.000000 19 H 2.435765 2.575384 4.307456 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 -3.000030 -0.929473 -0.158576 2 6 0 -1.726931 -1.489054 -0.041977 3 6 0 -0.605645 -0.665684 0.158807 4 6 0 -0.778445 0.730830 0.220583 5 6 0 -2.059448 1.284880 0.099732 6 6 0 -3.169266 0.457581 -0.081499 7 1 0 0.786801 -2.307340 -0.039410 8 1 0 -3.864721 -1.574679 -0.308603 9 1 0 -1.604730 -2.569041 -0.099100 10 6 0 0.736647 -1.270612 0.342537 11 6 0 0.427327 1.614819 0.366904 12 1 0 -2.190895 2.365478 0.145215 13 1 0 -4.163883 0.891061 -0.168241 14 1 0 0.853772 1.585868 1.388175 15 8 0 1.419749 1.209831 -0.583548 16 16 0 2.091308 -0.324809 -0.470214 17 8 0 3.152288 -0.323225 0.540007 18 1 0 0.234101 2.670043 0.086549 19 1 0 0.967070 -1.357012 1.428101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251415 0.6883556 0.5670941 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 341.0893769850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000287 -0.000817 -0.001095 Ang= 0.16 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) = -0.789661924536E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 0.000023430 -0.000032011 0.000009776 2 6 -0.000010582 -0.000020372 -0.000023328 3 6 0.000018844 0.000070334 -0.000071009 4 6 0.000028825 -0.000059960 0.000003209 5 6 -0.000026783 -0.000001526 -0.000000145 6 6 -0.000015737 0.000029348 -0.000002694 7 1 -0.000013142 0.000001744 -0.000002260 8 1 0.000002907 0.000000383 -0.000001614 9 1 -0.000001847 -0.000005812 0.000002241 10 6 -0.000002269 0.000039669 0.000135033 11 6 -0.000028893 -0.000009666 0.000084228 12 1 0.000000625 0.000001432 -0.000000486 13 1 0.000001556 0.000000253 0.000002029 14 1 0.000011762 -0.000009722 -0.000006089 15 8 0.000087024 -0.000037715 -0.000005293 16 16 -0.000046477 -0.000025185 -0.000121040 17 8 -0.000016179 0.000028689 0.000024210 18 1 0.000007873 0.000013378 -0.000000183 19 1 -0.000020936 0.000016738 -0.000026585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135033 RMS 0.000036876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080116 RMS 0.000019582 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 22 25 26 27 28 DE= -5.49D-05 DEPred=-4.74D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.0542D+00 7.8612D-01 Trust test= 1.16D+00 RLast= 2.62D-01 DXMaxT set to 1.22D+00 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00650 0.00766 0.01869 0.01960 Eigenvalues --- 0.02015 0.02082 0.02154 0.02195 0.02287 Eigenvalues --- 0.02592 0.03972 0.05666 0.06113 0.07544 Eigenvalues --- 0.08474 0.10377 0.11920 0.12148 0.12622 Eigenvalues --- 0.13954 0.15850 0.15997 0.16003 0.16024 Eigenvalues --- 0.17946 0.20435 0.22003 0.22538 0.22824 Eigenvalues --- 0.24526 0.26397 0.30958 0.33670 0.33685 Eigenvalues --- 0.33728 0.33843 0.36529 0.36837 0.38203 Eigenvalues --- 0.39375 0.39913 0.40306 0.40949 0.41979 Eigenvalues --- 0.44431 0.45048 0.47745 0.48783 0.55807 Eigenvalues --- 0.60433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.10426883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27636 -0.24274 0.02306 -0.09188 0.03521 Iteration 1 RMS(Cart)= 0.00628135 RMS(Int)= 0.00003530 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00001 0.00012 -0.00004 0.00008 2.63725 R2 2.64460 0.00003 0.00005 0.00002 0.00006 2.64467 R3 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05840 R4 2.65608 0.00003 -0.00025 0.00004 -0.00020 2.65588 R5 2.05674 0.00000 -0.00004 0.00001 -0.00003 2.05671 R6 2.66172 -0.00006 0.00010 -0.00002 0.00010 2.66181 R7 2.80384 -0.00003 -0.00033 0.00007 -0.00024 2.80360 R8 2.64733 0.00002 -0.00019 0.00004 -0.00015 2.64719 R9 2.83883 0.00001 0.00006 0.00002 0.00007 2.83889 R10 2.63816 0.00000 0.00012 -0.00002 0.00009 2.63825 R11 2.05888 0.00000 -0.00001 -0.00001 -0.00002 2.05886 R12 2.05685 0.00000 0.00000 -0.00001 0.00000 2.05684 R13 2.09001 -0.00001 -0.00003 -0.00004 -0.00007 2.08994 R14 3.47946 -0.00001 0.00043 -0.00015 0.00031 3.47977 R15 2.10347 -0.00003 -0.00016 -0.00010 -0.00026 2.10321 R16 2.09213 0.00000 -0.00012 0.00000 -0.00011 2.09202 R17 2.70718 0.00005 0.00014 0.00009 0.00021 2.70738 R18 2.09533 0.00001 -0.00005 0.00002 -0.00003 2.09529 R19 3.17280 -0.00008 0.00015 0.00018 0.00032 3.17313 R20 2.76845 0.00001 -0.00013 0.00003 -0.00010 2.76835 A1 2.09803 0.00000 0.00010 0.00001 0.00011 2.09814 A2 2.09230 0.00000 -0.00003 -0.00002 -0.00004 2.09225 A3 2.09286 0.00000 -0.00008 0.00001 -0.00007 2.09279 A4 2.09996 0.00000 -0.00034 -0.00002 -0.00034 2.09962 A5 2.08970 0.00000 0.00017 0.00000 0.00016 2.08986 A6 2.09349 0.00001 0.00017 0.00002 0.00018 2.09367 A7 2.08198 0.00001 0.00030 0.00000 0.00028 2.08225 A8 2.09505 -0.00001 0.00160 -0.00006 0.00147 2.09652 A9 2.10574 0.00000 -0.00189 0.00005 -0.00175 2.10398 A10 2.09500 0.00001 0.00006 0.00001 0.00007 2.09507 A11 2.08201 -0.00002 -0.00127 -0.00006 -0.00128 2.08072 A12 2.10554 0.00001 0.00119 0.00005 0.00118 2.10673 A13 2.09874 -0.00001 -0.00025 -0.00003 -0.00027 2.09846 A14 2.09321 0.00000 0.00012 0.00001 0.00012 2.09334 A15 2.09123 0.00000 0.00014 0.00002 0.00015 2.09138 A16 2.09250 0.00000 0.00013 0.00002 0.00014 2.09264 A17 2.09537 0.00000 -0.00009 -0.00001 -0.00009 2.09528 A18 2.09530 0.00000 -0.00004 -0.00001 -0.00005 2.09525 A19 1.96107 -0.00002 0.00081 -0.00009 0.00068 1.96175 A20 1.98396 0.00000 -0.00249 -0.00009 -0.00246 1.98150 A21 1.91738 0.00000 0.00084 -0.00009 0.00073 1.91811 A22 1.87099 -0.00002 0.00054 0.00019 0.00068 1.87167 A23 1.82829 0.00001 -0.00032 0.00015 -0.00016 1.82812 A24 1.89448 0.00002 0.00079 -0.00004 0.00072 1.89520 A25 1.96452 0.00001 0.00032 -0.00002 0.00030 1.96483 A26 1.90187 -0.00001 -0.00070 -0.00005 -0.00072 1.90115 A27 1.97742 0.00001 0.00031 0.00011 0.00040 1.97782 A28 1.91536 0.00000 0.00007 -0.00006 0.00001 1.91537 A29 1.90208 0.00000 -0.00034 0.00018 -0.00016 1.90191 A30 1.79467 -0.00001 0.00034 -0.00018 0.00014 1.79482 A31 2.08369 0.00000 0.00044 -0.00006 0.00043 2.08412 A32 1.77729 -0.00001 -0.00092 -0.00001 -0.00080 1.77650 A33 1.80184 -0.00001 -0.00010 0.00015 0.00003 1.80188 A34 1.91265 -0.00004 0.00015 -0.00043 -0.00031 1.91234 D1 0.00429 0.00000 0.00010 0.00000 0.00010 0.00439 D2 3.13734 0.00000 0.00004 -0.00006 -0.00002 3.13731 D3 -3.13575 0.00000 0.00013 -0.00008 0.00005 -3.13570 D4 -0.00271 0.00000 0.00007 -0.00014 -0.00007 -0.00278 D5 0.01077 0.00000 0.00000 0.00004 0.00004 0.01081 D6 -3.13674 0.00000 -0.00003 0.00008 0.00005 -3.13670 D7 -3.13237 0.00000 -0.00003 0.00012 0.00009 -3.13229 D8 0.00330 0.00000 -0.00007 0.00016 0.00009 0.00339 D9 -0.01677 0.00000 -0.00006 -0.00014 -0.00020 -0.01696 D10 3.09388 -0.00001 -0.00010 -0.00020 -0.00030 3.09358 D11 3.13340 0.00001 0.00000 -0.00008 -0.00008 3.13332 D12 -0.03915 -0.00001 -0.00004 -0.00014 -0.00018 -0.03933 D13 0.01433 0.00000 -0.00007 0.00024 0.00017 0.01449 D14 -3.08909 -0.00001 0.00062 0.00029 0.00091 -3.08818 D15 -3.09612 0.00002 -0.00010 0.00031 0.00021 -3.09591 D16 0.08365 0.00001 0.00059 0.00036 0.00095 0.08460 D17 0.34762 -0.00001 -0.00948 -0.00039 -0.00989 0.33773 D18 2.47639 -0.00004 -0.01003 -0.00028 -0.01032 2.46607 D19 -1.68026 -0.00001 -0.01011 -0.00046 -0.01056 -1.69083 D20 -2.82535 -0.00002 -0.00948 -0.00045 -0.00995 -2.83530 D21 -0.69658 -0.00006 -0.01002 -0.00034 -0.01039 -0.70697 D22 1.42995 -0.00003 -0.01011 -0.00052 -0.01063 1.41932 D23 0.00057 0.00000 0.00018 -0.00021 -0.00003 0.00054 D24 -3.13887 0.00000 0.00011 -0.00007 0.00004 -3.13883 D25 3.10346 0.00001 -0.00058 -0.00026 -0.00084 3.10262 D26 -0.03598 0.00001 -0.00065 -0.00012 -0.00076 -0.03675 D27 -1.29360 0.00002 0.00456 -0.00001 0.00455 -1.28905 D28 0.83528 0.00002 0.00438 -0.00013 0.00426 0.83955 D29 2.82155 0.00001 0.00453 -0.00032 0.00421 2.82576 D30 1.88641 0.00001 0.00529 0.00004 0.00532 1.89173 D31 -2.26789 0.00001 0.00510 -0.00008 0.00503 -2.26286 D32 -0.28163 0.00000 0.00525 -0.00027 0.00498 -0.27664 D33 -0.01318 0.00000 -0.00014 0.00007 -0.00007 -0.01325 D34 3.13434 0.00000 -0.00011 0.00003 -0.00008 3.13426 D35 3.12627 0.00000 -0.00008 -0.00007 -0.00014 3.12613 D36 -0.00940 0.00000 -0.00004 -0.00011 -0.00015 -0.00955 D37 0.40127 0.00005 0.01329 0.00005 0.01335 0.41461 D38 2.38483 0.00000 0.01310 -0.00037 0.01274 2.39757 D39 2.57923 0.00002 0.01304 0.00001 0.01306 2.59228 D40 -1.72040 -0.00004 0.01285 -0.00041 0.01246 -1.70794 D41 -1.73793 0.00004 0.01331 0.00025 0.01355 -1.72438 D42 0.24563 -0.00002 0.01312 -0.00016 0.01295 0.25858 D43 -1.10546 -0.00002 0.00179 -0.00013 0.00163 -1.10384 D44 1.05292 -0.00001 0.00177 -0.00022 0.00154 1.05446 D45 3.07500 -0.00002 0.00158 -0.00014 0.00143 3.07643 D46 0.47621 -0.00002 -0.00976 0.00012 -0.00962 0.46659 D47 -1.42335 0.00001 -0.00929 0.00010 -0.00919 -1.43255 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.034428 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-1.836587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.649631 0.848927 -0.211444 2 6 0 -5.261547 0.830368 -0.068268 3 6 0 -4.552806 2.028155 0.127241 4 6 0 -5.255894 3.248354 0.156427 5 6 0 -6.648909 3.258701 0.009003 6 6 0 -7.346123 2.061974 -0.166605 7 1 0 -2.627497 1.053807 -0.008927 8 1 0 -7.192609 -0.084039 -0.357157 9 1 0 -4.728097 -0.117755 -0.100370 10 6 0 -3.084822 1.998432 0.339878 11 6 0 -4.489695 4.532989 0.296042 12 1 0 -7.190836 4.203647 0.029247 13 1 0 -8.429190 2.072908 -0.274006 14 1 0 -4.099962 4.686179 1.320832 15 8 0 -3.404370 4.530778 -0.639186 16 16 0 -2.193115 3.376954 -0.493993 17 8 0 -1.223049 3.808267 0.515466 18 1 0 -5.072652 5.426733 -0.005253 19 1 0 -2.858942 2.037251 1.428995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428411 1.408571 0.000000 5 C 2.419837 2.797775 2.433490 1.400832 0.000000 6 C 1.399498 2.423217 2.808934 2.425057 1.396102 7 H 4.032438 2.644176 2.162108 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483602 2.511875 3.794795 11 C 4.300602 3.799721 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089503 13 H 2.160757 3.408841 3.897352 3.411268 2.157684 14 H 4.855223 4.259831 2.948698 2.181595 3.202455 15 O 4.926531 4.179484 2.858223 2.388671 3.544765 16 S 5.131403 4.010190 2.788070 3.133720 4.485654 17 O 6.223655 5.051543 3.795628 4.087328 5.477086 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297962 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478083 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673692 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671062 13 H 1.088434 5.896480 2.487663 4.304328 5.380025 14 H 4.431306 4.138906 5.927486 5.048976 3.035913 15 O 4.675012 3.618022 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335212 1.841415 17 O 6.403654 3.136002 7.179635 5.298892 2.602409 18 H 4.064026 5.010117 5.914952 5.555998 3.977918 19 H 4.762493 1.757369 5.144985 3.236780 1.112971 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679377 2.483049 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374760 2.940022 1.679146 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803621 1.996940 19 H 3.189302 5.041614 5.824873 2.927226 3.285200 16 17 18 19 16 S 0.000000 17 O 1.464945 0.000000 18 H 3.568220 4.208327 0.000000 19 H 2.436393 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254628 0.6885435 0.5672812 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 341.0985878307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000135 -0.000172 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) = -0.789677691453E-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 0.000002234 -0.000003570 0.000000025 2 6 -0.000004121 -0.000005423 -0.000004884 3 6 0.000006327 0.000041236 -0.000000723 4 6 0.000004101 -0.000015135 0.000001650 5 6 -0.000002290 0.000003485 -0.000000557 6 6 -0.000000877 0.000002227 0.000002091 7 1 -0.000009440 0.000014008 0.000000879 8 1 0.000000953 -0.000002838 -0.000001553 9 1 0.000000222 -0.000003012 0.000001509 10 6 0.000014295 -0.000038342 0.000019684 11 6 -0.000042536 0.000010808 0.000038742 12 1 0.000000679 -0.000000843 0.000000072 13 1 -0.000001671 0.000002008 0.000000419 14 1 0.000007944 -0.000017133 0.000002989 15 8 0.000039004 0.000003306 -0.000014674 16 16 -0.000013664 -0.000013613 -0.000025264 17 8 -0.000002662 0.000014847 0.000011295 18 1 0.000006475 -0.000006312 -0.000016360 19 1 -0.000004972 0.000014295 -0.000015340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042536 RMS 0.000014632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032221 RMS 0.000006632 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 22 25 26 27 28 29 DE= -1.58D-06 DEPred=-1.84D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 2.0542D+00 1.3399D-01 Trust test= 8.58D-01 RLast= 4.47D-02 DXMaxT set to 1.22D+00 ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00644 0.00775 0.01868 0.01962 Eigenvalues --- 0.02015 0.02085 0.02154 0.02197 0.02288 Eigenvalues --- 0.02596 0.03937 0.05739 0.06117 0.07490 Eigenvalues --- 0.08336 0.10382 0.11866 0.12158 0.12614 Eigenvalues --- 0.14051 0.15859 0.15997 0.16003 0.16025 Eigenvalues --- 0.17958 0.20337 0.22003 0.22495 0.22809 Eigenvalues --- 0.24526 0.26386 0.31070 0.33671 0.33685 Eigenvalues --- 0.33728 0.33850 0.36507 0.36860 0.38205 Eigenvalues --- 0.39367 0.39895 0.40301 0.40972 0.41931 Eigenvalues --- 0.44434 0.45070 0.47756 0.48794 0.55740 Eigenvalues --- 0.60420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.01782584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48857 -0.54193 0.03131 -0.04032 0.06238 Iteration 1 RMS(Cart)= 0.00031006 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R2 2.64467 0.00001 0.00001 0.00001 0.00001 2.64468 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65588 0.00001 0.00000 0.00002 0.00002 2.65590 R5 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66181 -0.00002 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00003 -0.00002 0.00001 2.80361 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83889 -0.00001 0.00001 -0.00002 -0.00002 2.83888 R10 2.63825 0.00000 0.00001 0.00000 0.00000 2.63825 R11 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00001 0.00000 2.05685 R13 2.08994 -0.00002 -0.00002 -0.00004 -0.00006 2.08988 R14 3.47977 0.00000 -0.00007 0.00011 0.00005 3.47982 R15 2.10321 -0.00002 -0.00007 -0.00001 -0.00008 2.10313 R16 2.09202 0.00000 0.00000 0.00000 0.00001 2.09202 R17 2.70738 0.00003 0.00009 0.00003 0.00012 2.70750 R18 2.09529 0.00000 -0.00001 -0.00001 -0.00002 2.09527 R19 3.17313 -0.00001 0.00004 -0.00004 -0.00001 3.17312 R20 2.76835 0.00001 0.00001 0.00001 0.00002 2.76837 A1 2.09814 0.00000 0.00001 -0.00001 0.00000 2.09814 A2 2.09225 0.00000 -0.00002 0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00001 0.00000 0.00001 2.09280 A4 2.09962 0.00000 -0.00002 0.00001 -0.00001 2.09962 A5 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A6 2.09367 0.00000 0.00002 -0.00001 0.00001 2.09368 A7 2.08225 0.00000 0.00001 -0.00001 -0.00001 2.08224 A8 2.09652 -0.00001 0.00006 -0.00002 0.00001 2.09654 A9 2.10398 0.00001 -0.00007 0.00003 0.00000 2.10398 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08072 -0.00001 -0.00012 0.00001 -0.00008 2.08064 A12 2.10673 0.00000 0.00009 -0.00002 0.00005 2.10678 A13 2.09846 0.00000 -0.00004 0.00001 -0.00002 2.09845 A14 2.09334 0.00000 0.00002 -0.00002 0.00000 2.09334 A15 2.09138 0.00000 0.00001 0.00001 0.00002 2.09140 A16 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00001 2.09529 A18 2.09525 0.00000 -0.00002 0.00000 -0.00001 2.09523 A19 1.96175 0.00000 -0.00001 0.00006 0.00003 1.96178 A20 1.98150 0.00000 -0.00017 -0.00006 -0.00019 1.98131 A21 1.91811 0.00000 0.00003 0.00001 0.00003 1.91814 A22 1.87167 0.00000 0.00014 -0.00004 0.00008 1.87175 A23 1.82812 0.00001 0.00003 0.00009 0.00012 1.82825 A24 1.89520 0.00000 0.00000 -0.00005 -0.00006 1.89514 A25 1.96483 -0.00001 -0.00002 -0.00004 -0.00006 1.96476 A26 1.90115 0.00000 -0.00009 0.00004 -0.00004 1.90111 A27 1.97782 0.00000 0.00009 -0.00004 0.00004 1.97786 A28 1.91537 0.00000 -0.00003 -0.00002 -0.00005 1.91533 A29 1.90191 0.00001 0.00014 0.00009 0.00023 1.90214 A30 1.79482 -0.00001 -0.00010 -0.00003 -0.00013 1.79468 A31 2.08412 -0.00001 0.00000 0.00000 0.00003 2.08414 A32 1.77650 0.00000 -0.00011 0.00004 -0.00001 1.77649 A33 1.80188 0.00000 0.00008 -0.00005 0.00002 1.80190 A34 1.91234 -0.00001 -0.00018 -0.00003 -0.00022 1.91212 D1 0.00439 0.00000 0.00001 -0.00005 -0.00005 0.00434 D2 3.13731 0.00000 -0.00003 -0.00003 -0.00005 3.13726 D3 -3.13570 0.00000 -0.00003 -0.00002 -0.00005 -3.13575 D4 -0.00278 0.00000 -0.00006 0.00001 -0.00005 -0.00283 D5 0.01081 0.00000 0.00001 0.00006 0.00007 0.01088 D6 -3.13670 0.00000 0.00003 0.00001 0.00004 -3.13666 D7 -3.13229 0.00000 0.00005 0.00002 0.00007 -3.13221 D8 0.00339 0.00000 0.00007 -0.00003 0.00004 0.00343 D9 -0.01696 0.00000 -0.00007 0.00004 -0.00002 -0.01698 D10 3.09358 0.00000 -0.00002 0.00002 0.00000 3.09357 D11 3.13332 0.00000 -0.00003 0.00001 -0.00001 3.13330 D12 -0.03933 0.00000 0.00001 -0.00001 0.00000 -0.03932 D13 0.01449 0.00000 0.00010 -0.00004 0.00006 0.01456 D14 -3.08818 0.00000 0.00009 0.00000 0.00009 -3.08809 D15 -3.09591 0.00000 0.00006 -0.00001 0.00005 -3.09587 D16 0.08460 0.00000 0.00005 0.00002 0.00007 0.08467 D17 0.33773 0.00000 -0.00058 0.00007 -0.00052 0.33721 D18 2.46607 0.00000 -0.00053 0.00001 -0.00053 2.46554 D19 -1.69083 -0.00001 -0.00063 -0.00009 -0.00072 -1.69154 D20 -2.83530 0.00000 -0.00054 0.00004 -0.00050 -2.83580 D21 -0.70697 -0.00001 -0.00048 -0.00002 -0.00051 -0.70748 D22 1.41932 -0.00001 -0.00059 -0.00011 -0.00070 1.41862 D23 0.00054 0.00000 -0.00008 0.00004 -0.00004 0.00050 D24 -3.13883 0.00000 -0.00003 0.00001 -0.00003 -3.13886 D25 3.10262 0.00000 -0.00008 0.00000 -0.00007 3.10255 D26 -0.03675 0.00000 -0.00003 -0.00003 -0.00006 -0.03681 D27 -1.28905 0.00001 0.00031 0.00000 0.00031 -1.28875 D28 0.83955 0.00000 0.00020 -0.00003 0.00018 0.83972 D29 2.82576 -0.00001 0.00006 -0.00006 0.00001 2.82577 D30 1.89173 0.00001 0.00030 0.00004 0.00033 1.89206 D31 -2.26286 0.00000 0.00019 0.00001 0.00020 -2.26266 D32 -0.27664 -0.00001 0.00006 -0.00002 0.00004 -0.27661 D33 -0.01325 0.00000 0.00003 -0.00005 -0.00003 -0.01328 D34 3.13426 0.00000 0.00001 0.00000 0.00000 3.13426 D35 3.12613 0.00000 -0.00002 -0.00002 -0.00004 3.12609 D36 -0.00955 0.00000 -0.00004 0.00003 -0.00001 -0.00956 D37 0.41461 0.00000 0.00057 0.00005 0.00063 0.41524 D38 2.39757 -0.00001 0.00037 0.00002 0.00039 2.39796 D39 2.59228 0.00000 0.00055 0.00005 0.00060 2.59289 D40 -1.70794 -0.00001 0.00035 0.00001 0.00037 -1.70757 D41 -1.72438 0.00001 0.00065 0.00011 0.00076 -1.72362 D42 0.25858 -0.00001 0.00045 0.00008 0.00052 0.25910 D43 -1.10384 0.00000 0.00001 0.00011 0.00011 -1.10373 D44 1.05446 -0.00001 -0.00009 0.00007 -0.00003 1.05443 D45 3.07643 0.00000 0.00000 0.00015 0.00015 3.07658 D46 0.46659 -0.00001 -0.00038 -0.00012 -0.00049 0.46610 D47 -1.43255 0.00000 -0.00036 -0.00007 -0.00043 -1.43298 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.824901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.106 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8772 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2995 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7402 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9584 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3044 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.122 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5494 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0386 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2166 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7067 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2331 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9393 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8274 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8997 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0505 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0489 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.3999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5314 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8994 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2387 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7438 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5871 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5763 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9281 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3206 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7427 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9715 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8354 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4111 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7859 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2401 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2516 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7548 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6624 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1592 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6192 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7196 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4668 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1944 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.972 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2489 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5259 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2532 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8304 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9397 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3827 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8472 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.3508 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2953 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.8772 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.4508 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5063 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.3212 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0309 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8419 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7673 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1055 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8573 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1025 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9044 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.388 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6522 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8504 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7591 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5797 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1138 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5474 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.7556 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.3707 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.527 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.858 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7996 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8155 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2452 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.416 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2664 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.7339 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.0789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.649631 0.848927 -0.211444 2 6 0 -5.261547 0.830368 -0.068268 3 6 0 -4.552806 2.028155 0.127241 4 6 0 -5.255894 3.248354 0.156427 5 6 0 -6.648909 3.258701 0.009003 6 6 0 -7.346123 2.061974 -0.166605 7 1 0 -2.627497 1.053807 -0.008927 8 1 0 -7.192609 -0.084039 -0.357157 9 1 0 -4.728097 -0.117755 -0.100370 10 6 0 -3.084822 1.998432 0.339878 11 6 0 -4.489695 4.532989 0.296042 12 1 0 -7.190836 4.203647 0.029247 13 1 0 -8.429190 2.072908 -0.274006 14 1 0 -4.099962 4.686179 1.320832 15 8 0 -3.404370 4.530778 -0.639186 16 16 0 -2.193115 3.376954 -0.493993 17 8 0 -1.223049 3.808267 0.515466 18 1 0 -5.072652 5.426733 -0.005253 19 1 0 -2.858942 2.037251 1.428995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428411 1.408571 0.000000 5 C 2.419837 2.797775 2.433490 1.400832 0.000000 6 C 1.399498 2.423217 2.808934 2.425057 1.396102 7 H 4.032438 2.644176 2.162108 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483602 2.511875 3.794795 11 C 4.300602 3.799721 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089503 13 H 2.160757 3.408841 3.897352 3.411268 2.157684 14 H 4.855223 4.259831 2.948698 2.181595 3.202455 15 O 4.926531 4.179484 2.858223 2.388671 3.544765 16 S 5.131403 4.010190 2.788070 3.133720 4.485654 17 O 6.223655 5.051543 3.795628 4.087328 5.477086 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297962 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478083 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673692 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671062 13 H 1.088434 5.896480 2.487663 4.304328 5.380025 14 H 4.431306 4.138906 5.927486 5.048976 3.035913 15 O 4.675012 3.618022 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335212 1.841415 17 O 6.403654 3.136002 7.179635 5.298892 2.602409 18 H 4.064026 5.010117 5.914952 5.555998 3.977918 19 H 4.762493 1.757369 5.144985 3.236780 1.112971 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679377 2.483049 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374760 2.940022 1.679146 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803621 1.996940 19 H 3.189302 5.041614 5.824873 2.927226 3.285200 16 17 18 19 16 S 0.000000 17 O 1.464945 0.000000 18 H 3.568220 4.208327 0.000000 19 H 2.436393 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254628 0.6885435 0.5672812 ********************************************************************** 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 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36564 -0.35813 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00126 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611962 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861596 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558746 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790831 Mulliken charges: 1 1 C -0.111161 2 C -0.207592 3 C 0.095757 4 C -0.100426 5 C -0.125113 6 C -0.166736 7 H 0.188638 8 H 0.145872 9 H 0.153587 10 C -0.611962 11 C -0.020780 12 H 0.148901 13 H 0.150857 14 H 0.138404 15 O -0.558746 16 S 1.220339 17 O -0.703583 18 H 0.154575 19 H 0.209169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.054005 3 C 0.095757 4 C -0.100426 5 C 0.023788 6 C -0.015879 10 C -0.214156 11 C 0.272199 15 O -0.558746 16 S 1.220339 17 O -0.703583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9694 Y= -0.9225 Z= -0.8344 Tot= 4.1597 N-N= 3.410985878307D+02 E-N=-6.104148550606D+02 KE=-3.436850359339D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.6496310546,0.848926929,-0.2114444061|C,-5.2615 467332,0.8303677941,-0.0682675091|C,-4.5528056131,2.0281550011,0.12724 14572|C,-5.2558943576,3.2483544048,0.1564267434|C,-6.6489085952,3.2587 013223,0.0090032465|C,-7.3461227362,2.0619743846,-0.1666049862|H,-2.62 7496741,1.0538070825,-0.0089268342|H,-7.1926086335,-0.0840388139,-0.35 71568578|H,-4.7280967032,-0.1177551528,-0.1003703283|C,-3.0848218369,1 .9984315373,0.3398781358|C,-4.489695384,4.5329886146,0.2960418212|H,-7 .1908358916,4.2036468412,0.0292471243|H,-8.4291895665,2.0729079764,-0. 2740063511|H,-4.0999624198,4.6861791888,1.3208322263|O,-3.4043701879,4 .5307779136,-0.6391859288|S,-2.1931145177,3.3769542517,-0.4939929524|O ,-1.2230494993,3.8082670579,0.5154662126|H,-5.0726516959,5.4267327075, -0.0052533822|H,-2.8589416528,2.0372505695,1.428994599||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0789678|RMSD=4.556e-009|RMSF=1.463e-005|Dip ole=-1.2931587,-0.9460933,-0.3330956|PG=C01 [X(C8H8O2S1)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:47:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.6496310546,0.848926929,-0.2114444061 C,0,-5.2615467332,0.8303677941,-0.0682675091 C,0,-4.5528056131,2.0281550011,0.1272414572 C,0,-5.2558943576,3.2483544048,0.1564267434 C,0,-6.6489085952,3.2587013223,0.0090032465 C,0,-7.3461227362,2.0619743846,-0.1666049862 H,0,-2.627496741,1.0538070825,-0.0089268342 H,0,-7.1926086335,-0.0840388139,-0.3571568578 H,0,-4.7280967032,-0.1177551528,-0.1003703283 C,0,-3.0848218369,1.9984315373,0.3398781358 C,0,-4.489695384,4.5329886146,0.2960418212 H,0,-7.1908358916,4.2036468412,0.0292471243 H,0,-8.4291895665,2.0729079764,-0.2740063511 H,0,-4.0999624198,4.6861791888,1.3208322263 O,0,-3.4043701879,4.5307779136,-0.6391859288 S,0,-2.1931145177,3.3769542517,-0.4939929524 O,0,-1.2230494993,3.8082670579,0.5154662126 H,0,-5.0726516959,5.4267327075,-0.0052533822 H,0,-2.8589416528,2.0372505695,1.428994599 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.106 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2147 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8772 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2995 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7402 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9584 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3044 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.122 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5494 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0386 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2166 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7067 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2331 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9393 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8274 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8997 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0505 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0489 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.3999 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5314 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8994 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2387 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7438 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5871 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5763 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9281 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3206 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7427 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9715 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8354 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4111 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7859 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2401 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2516 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7548 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6624 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1592 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6192 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7196 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4668 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1944 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.972 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2489 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5259 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2532 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8304 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9397 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3827 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8472 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.3508 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2953 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.8772 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.4508 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5063 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.3212 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0309 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8419 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7673 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1055 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8573 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1025 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9044 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.388 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6522 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8504 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7591 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5797 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1138 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5474 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.7556 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.3707 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.527 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.858 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7996 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.8155 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2452 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.416 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.2664 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.7339 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.0789 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 -6.649631 0.848927 -0.211444 2 6 0 -5.261547 0.830368 -0.068268 3 6 0 -4.552806 2.028155 0.127241 4 6 0 -5.255894 3.248354 0.156427 5 6 0 -6.648909 3.258701 0.009003 6 6 0 -7.346123 2.061974 -0.166605 7 1 0 -2.627497 1.053807 -0.008927 8 1 0 -7.192609 -0.084039 -0.357157 9 1 0 -4.728097 -0.117755 -0.100370 10 6 0 -3.084822 1.998432 0.339878 11 6 0 -4.489695 4.532989 0.296042 12 1 0 -7.190836 4.203647 0.029247 13 1 0 -8.429190 2.072908 -0.274006 14 1 0 -4.099962 4.686179 1.320832 15 8 0 -3.404370 4.530778 -0.639186 16 16 0 -2.193115 3.376954 -0.493993 17 8 0 -1.223049 3.808267 0.515466 18 1 0 -5.072652 5.426733 -0.005253 19 1 0 -2.858942 2.037251 1.428995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428411 1.408571 0.000000 5 C 2.419837 2.797775 2.433490 1.400832 0.000000 6 C 1.399498 2.423217 2.808934 2.425057 1.396102 7 H 4.032438 2.644176 2.162108 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483602 2.511875 3.794795 11 C 4.300602 3.799721 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089503 13 H 2.160757 3.408841 3.897352 3.411268 2.157684 14 H 4.855223 4.259831 2.948698 2.181595 3.202455 15 O 4.926531 4.179484 2.858223 2.388671 3.544765 16 S 5.131403 4.010190 2.788070 3.133720 4.485654 17 O 6.223655 5.051543 3.795628 4.087328 5.477086 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297962 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478083 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673692 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671062 13 H 1.088434 5.896480 2.487663 4.304328 5.380025 14 H 4.431306 4.138906 5.927486 5.048976 3.035913 15 O 4.675012 3.618022 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335212 1.841415 17 O 6.403654 3.136002 7.179635 5.298892 2.602409 18 H 4.064026 5.010117 5.914952 5.555998 3.977918 19 H 4.762493 1.757369 5.144985 3.236780 1.112971 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679377 2.483049 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374760 2.940022 1.679146 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803621 1.996940 19 H 3.189302 5.041614 5.824873 2.927226 3.285200 16 17 18 19 16 S 0.000000 17 O 1.464945 0.000000 18 H 3.568220 4.208327 0.000000 19 H 2.436393 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254628 0.6885435 0.5672812 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 341.0985878307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo product.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) = -0.789677691486E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-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=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.65D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.84D-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 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36564 -0.35813 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00126 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611962 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861596 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558746 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790831 Mulliken charges: 1 1 C -0.111161 2 C -0.207592 3 C 0.095757 4 C -0.100426 5 C -0.125113 6 C -0.166736 7 H 0.188638 8 H 0.145872 9 H 0.153587 10 C -0.611962 11 C -0.020780 12 H 0.148901 13 H 0.150857 14 H 0.138404 15 O -0.558746 16 S 1.220339 17 O -0.703583 18 H 0.154575 19 H 0.209169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.054005 3 C 0.095757 4 C -0.100426 5 C 0.023788 6 C -0.015879 10 C -0.214156 11 C 0.272199 15 O -0.558746 16 S 1.220339 17 O -0.703583 APT charges: 1 1 C -0.104391 2 C -0.271618 3 C 0.210399 4 C -0.146017 5 C -0.105634 6 C -0.263764 7 H 0.214063 8 H 0.181973 9 H 0.180914 10 C -0.821092 11 C 0.101512 12 H 0.173425 13 H 0.194145 14 H 0.108401 15 O -0.760393 16 S 1.587753 17 O -0.817117 18 H 0.129590 19 H 0.207828 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077582 2 C -0.090703 3 C 0.210399 4 C -0.146017 5 C 0.067791 6 C -0.069619 10 C -0.399202 11 C 0.339503 15 O -0.760393 16 S 1.587753 17 O -0.817117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9694 Y= -0.9225 Z= -0.8344 Tot= 4.1597 N-N= 3.410985878307D+02 E-N=-6.104148550660D+02 KE=-3.436850359329D+01 Exact polarizability: 142.006 -3.482 102.862 8.202 -0.302 38.572 Approx polarizability: 106.377 -5.824 95.498 10.280 -0.279 30.854 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2215 -0.5965 -0.0563 0.8095 0.9264 1.4451 Low frequencies --- 46.0316 115.6291 147.1013 Diagonal vibrational polarizability: 36.9427674 35.4347438 54.3660680 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 -- 46.0315 115.6291 147.1013 Red. masses -- 5.4229 4.9250 3.6102 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5139 3.4778 5.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.11 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6549 270.7918 296.5232 Red. masses -- 3.8945 4.8865 5.1648 Frc consts -- 0.1285 0.2111 0.2676 IR Inten -- 13.4358 3.2023 19.9713 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.42 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.30 0.10 -0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.0986 351.3912 431.1404 Red. masses -- 3.8838 4.5204 3.4657 Frc consts -- 0.2662 0.3289 0.3796 IR Inten -- 7.6351 13.0530 39.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.17 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.07 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6387 468.5959 558.3383 Red. masses -- 3.0382 3.5938 4.0367 Frc consts -- 0.3555 0.4649 0.7414 IR Inten -- 9.8973 0.2456 5.8742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4743 643.4324 692.1731 Red. masses -- 5.4943 7.7069 4.5197 Frc consts -- 1.0833 1.8799 1.2758 IR Inten -- 5.6449 72.1959 23.6652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 -0.01 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8453 798.3852 831.0080 Red. masses -- 4.8030 1.2224 5.2352 Frc consts -- 1.5616 0.4591 2.1301 IR Inten -- 26.7698 49.9480 8.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7833 881.2776 902.3469 Red. masses -- 1.7941 2.9485 1.4702 Frc consts -- 0.7869 1.3492 0.7053 IR Inten -- 82.8470 5.0383 11.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1165 971.5893 984.8526 Red. masses -- 1.5613 1.7184 1.7035 Frc consts -- 0.8287 0.9557 0.9735 IR Inten -- 8.8053 6.7529 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.2826 1068.0328 1084.8334 Red. masses -- 1.8482 6.4584 2.4016 Frc consts -- 1.1966 4.3405 1.6652 IR Inten -- 79.3217 150.7579 78.6167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.12 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.07 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0833 1131.4608 1150.4872 Red. masses -- 2.5074 1.3033 1.4230 Frc consts -- 1.8008 0.9831 1.1097 IR Inten -- 7.1469 20.6980 8.3870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.00 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.00 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8501 1199.9961 1236.7591 Red. masses -- 1.4209 1.1318 1.2290 Frc consts -- 1.1204 0.9602 1.1076 IR Inten -- 9.1241 54.9006 25.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.06 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9315 1265.1879 1268.5459 Red. masses -- 1.2918 1.2148 1.1302 Frc consts -- 1.1815 1.1457 1.0715 IR Inten -- 29.7767 18.2350 26.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.15 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.39 -0.03 -0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8865 1294.1637 1354.1108 Red. masses -- 1.8491 1.5698 4.1433 Frc consts -- 1.7651 1.5490 4.4761 IR Inten -- 24.5139 39.6340 5.3499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 0.03 -0.07 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1670 1532.3250 1638.7688 Red. masses -- 4.9340 5.0435 10.4078 Frc consts -- 6.4553 6.9773 16.4681 IR Inten -- 14.7296 38.9213 4.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9121 2652.8334 2655.2425 Red. masses -- 10.9566 1.0842 1.0856 Frc consts -- 17.5731 4.4957 4.5096 IR Inten -- 16.7889 68.3999 87.0890 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.22 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 0.12 0.01 0.30 0.28 0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2719.9845 2734.1580 2747.4273 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6260 4.7569 IR Inten -- 60.5583 89.8044 14.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.04 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0942 2757.7915 2766.7602 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.7080 212.9993 135.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 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 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.081162621.099913181.38718 X 0.99998 0.00026 0.00615 Y -0.00031 0.99996 0.00944 Z -0.00615 -0.00944 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03304 0.02723 Rotational constants (GHZ): 2.42546 0.68854 0.56728 Zero-point vibrational energy 356046.3 (Joules/Mol) 85.09711 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.23 166.36 211.65 340.49 389.61 (Kelvin) 426.63 490.76 505.57 620.31 641.17 674.20 803.32 832.29 925.75 995.88 1068.79 1148.70 1195.63 1241.35 1267.96 1298.27 1365.57 1397.90 1416.98 1508.24 1536.66 1560.83 1588.53 1627.92 1655.29 1664.45 1726.52 1779.42 1792.62 1820.32 1825.15 1831.40 1862.01 1948.26 2144.02 2204.67 2357.82 2373.85 3816.83 3820.30 3913.45 3933.84 3952.93 3959.64 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.343 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 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 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646338D-46 -46.189541 -106.355348 Total V=0 0.153816D+17 16.187000 37.271946 Vib (Bot) 0.846718D-60 -60.072261 -138.321494 Vib (Bot) 1 0.449256D+01 0.652494 1.502423 Vib (Bot) 2 0.176911D+01 0.247755 0.570477 Vib (Bot) 3 0.137957D+01 0.139745 0.321774 Vib (Bot) 4 0.829807D+00 -0.081023 -0.186562 Vib (Bot) 5 0.713402D+00 -0.146666 -0.337710 Vib (Bot) 6 0.642605D+00 -0.192056 -0.442225 Vib (Bot) 7 0.543995D+00 -0.264405 -0.608815 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403775D+00 -0.393861 -0.906898 Vib (Bot) 10 0.386171D+00 -0.413220 -0.951475 Vib (Bot) 11 0.360382D+00 -0.443237 -1.020590 Vib (Bot) 12 0.278816D+00 -0.554682 -1.277202 Vib (Bot) 13 0.263823D+00 -0.578687 -1.332476 Vib (V=0) 0.201502D+03 2.304280 5.305800 Vib (V=0) 1 0.502030D+01 0.700730 1.613489 Vib (V=0) 2 0.233841D+01 0.368921 0.849472 Vib (V=0) 3 0.196739D+01 0.293890 0.676706 Vib (V=0) 4 0.146880D+01 0.166964 0.384448 Vib (V=0) 5 0.137117D+01 0.137092 0.315667 Vib (V=0) 6 0.131421D+01 0.118665 0.273237 Vib (V=0) 7 0.123887D+01 0.093026 0.214201 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057924 0.133374 Vib (V=0) 10 0.113177D+01 0.053757 0.123779 Vib (V=0) 11 0.111634D+01 0.047797 0.110056 Vib (V=0) 12 0.107248D+01 0.030391 0.069978 Vib (V=0) 13 0.106533D+01 0.027486 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891675D+06 5.950207 13.700857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002234 -0.000003570 0.000000025 2 6 -0.000004121 -0.000005423 -0.000004884 3 6 0.000006327 0.000041236 -0.000000723 4 6 0.000004101 -0.000015135 0.000001650 5 6 -0.000002290 0.000003485 -0.000000558 6 6 -0.000000877 0.000002228 0.000002091 7 1 -0.000009440 0.000014008 0.000000879 8 1 0.000000952 -0.000002838 -0.000001553 9 1 0.000000222 -0.000003012 0.000001509 10 6 0.000014295 -0.000038342 0.000019684 11 6 -0.000042536 0.000010808 0.000038742 12 1 0.000000678 -0.000000843 0.000000072 13 1 -0.000001670 0.000002008 0.000000419 14 1 0.000007944 -0.000017133 0.000002989 15 8 0.000039004 0.000003306 -0.000014675 16 16 -0.000013664 -0.000013613 -0.000025263 17 8 -0.000002662 0.000014847 0.000011294 18 1 0.000006475 -0.000006312 -0.000016360 19 1 -0.000004972 0.000014295 -0.000015340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042536 RMS 0.000014632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032222 RMS 0.000006632 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 --- 0.00109 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03745 0.04166 0.04467 Eigenvalues --- 0.06087 0.07072 0.08312 0.08371 0.08941 Eigenvalues --- 0.09099 0.10927 0.11038 0.11094 0.11839 Eigenvalues --- 0.14163 0.14529 0.15188 0.15632 0.16196 Eigenvalues --- 0.16384 0.19372 0.21232 0.24579 0.25085 Eigenvalues --- 0.25229 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33886 0.38441 0.40298 Eigenvalues --- 0.48163 0.49194 0.52695 0.53120 0.53611 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 75.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062681 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R2 2.64467 0.00001 0.00000 0.00002 0.00002 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65588 0.00001 0.00000 0.00002 0.00002 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 -0.00002 0.00000 -0.00004 -0.00004 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.08994 -0.00002 0.00000 -0.00010 -0.00010 2.08984 R14 3.47977 0.00000 0.00000 0.00008 0.00008 3.47985 R15 2.10321 -0.00002 0.00000 -0.00007 -0.00007 2.10314 R16 2.09202 0.00000 0.00000 -0.00001 -0.00001 2.09201 R17 2.70738 0.00003 0.00000 0.00017 0.00017 2.70755 R18 2.09529 0.00000 0.00000 -0.00004 -0.00004 2.09525 R19 3.17313 -0.00001 0.00000 0.00001 0.00001 3.17314 R20 2.76835 0.00001 0.00000 0.00003 0.00003 2.76838 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A4 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A7 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09652 -0.00001 0.00000 0.00008 0.00008 2.09660 A9 2.10398 0.00001 0.00000 -0.00008 -0.00008 2.10391 A10 2.09507 0.00001 0.00000 0.00003 0.00003 2.09510 A11 2.08072 -0.00001 0.00000 -0.00015 -0.00015 2.08057 A12 2.10673 0.00000 0.00000 0.00011 0.00011 2.10684 A13 2.09846 0.00000 0.00000 -0.00003 -0.00003 2.09843 A14 2.09334 0.00000 0.00000 0.00001 0.00001 2.09334 A15 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A16 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09528 0.00000 0.00000 0.00001 0.00001 2.09528 A18 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09523 A19 1.96175 0.00000 0.00000 0.00010 0.00010 1.96185 A20 1.98150 0.00000 0.00000 -0.00033 -0.00033 1.98117 A21 1.91811 0.00000 0.00000 0.00005 0.00005 1.91816 A22 1.87167 0.00000 0.00000 0.00013 0.00013 1.87180 A23 1.82812 0.00001 0.00000 0.00017 0.00017 1.82830 A24 1.89520 0.00000 0.00000 -0.00009 -0.00009 1.89511 A25 1.96483 -0.00001 0.00000 -0.00007 -0.00007 1.96476 A26 1.90115 0.00000 0.00000 -0.00010 -0.00010 1.90105 A27 1.97782 0.00000 0.00000 0.00006 0.00006 1.97787 A28 1.91537 0.00000 0.00000 -0.00007 -0.00007 1.91530 A29 1.90191 0.00001 0.00000 0.00032 0.00032 1.90223 A30 1.79482 -0.00001 0.00000 -0.00016 -0.00016 1.79466 A31 2.08412 -0.00001 0.00000 0.00002 0.00002 2.08414 A32 1.77650 0.00000 0.00000 -0.00004 -0.00004 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91234 -0.00001 0.00000 -0.00029 -0.00029 1.91205 D1 0.00439 0.00000 0.00000 -0.00003 -0.00003 0.00436 D2 3.13731 0.00000 0.00000 -0.00007 -0.00007 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00278 0.00000 0.00000 -0.00008 -0.00008 -0.00286 D5 0.01081 0.00000 0.00000 0.00007 0.00007 0.01087 D6 -3.13670 0.00000 0.00000 0.00005 0.00005 -3.13665 D7 -3.13229 0.00000 0.00000 0.00007 0.00007 -3.13221 D8 0.00339 0.00000 0.00000 0.00006 0.00006 0.00345 D9 -0.01696 0.00000 0.00000 -0.00003 -0.00003 -0.01700 D10 3.09358 0.00000 0.00000 -0.00001 -0.00001 3.09356 D11 3.13332 0.00000 0.00000 0.00001 0.00001 3.13333 D12 -0.03933 0.00000 0.00000 0.00003 0.00003 -0.03930 D13 0.01449 0.00000 0.00000 0.00007 0.00007 0.01456 D14 -3.08818 0.00000 0.00000 0.00013 0.00013 -3.08805 D15 -3.09591 0.00000 0.00000 0.00004 0.00004 -3.09587 D16 0.08460 0.00000 0.00000 0.00010 0.00010 0.08471 D17 0.33773 0.00000 0.00000 -0.00105 -0.00105 0.33669 D18 2.46607 0.00000 0.00000 -0.00105 -0.00105 2.46502 D19 -1.69083 -0.00001 0.00000 -0.00135 -0.00135 -1.69218 D20 -2.83530 0.00000 0.00000 -0.00102 -0.00102 -2.83633 D21 -0.70697 -0.00001 0.00000 -0.00102 -0.00102 -0.70799 D22 1.41932 -0.00001 0.00000 -0.00133 -0.00133 1.41799 D23 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D24 -3.13883 0.00000 0.00000 -0.00003 -0.00003 -3.13886 D25 3.10262 0.00000 0.00000 -0.00010 -0.00010 3.10252 D26 -0.03675 0.00000 0.00000 -0.00010 -0.00010 -0.03685 D27 -1.28905 0.00001 0.00000 0.00063 0.00063 -1.28842 D28 0.83955 0.00000 0.00000 0.00043 0.00043 0.83997 D29 2.82576 -0.00001 0.00000 0.00020 0.00020 2.82597 D30 1.89173 0.00001 0.00000 0.00070 0.00070 1.89243 D31 -2.26286 0.00000 0.00000 0.00049 0.00049 -2.26236 D32 -0.27664 -0.00001 0.00000 0.00027 0.00027 -0.27637 D33 -0.01325 0.00000 0.00000 -0.00004 -0.00004 -0.01328 D34 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D35 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D36 -0.00955 0.00000 0.00000 -0.00002 -0.00002 -0.00957 D37 0.41461 0.00000 0.00000 0.00127 0.00127 0.41588 D38 2.39757 -0.00001 0.00000 0.00094 0.00094 2.39851 D39 2.59228 0.00000 0.00000 0.00126 0.00126 2.59355 D40 -1.70794 -0.00001 0.00000 0.00094 0.00094 -1.70701 D41 -1.72438 0.00001 0.00000 0.00148 0.00148 -1.72289 D42 0.25858 -0.00001 0.00000 0.00115 0.00115 0.25973 D43 -1.10384 0.00000 0.00000 0.00014 0.00014 -1.10369 D44 1.05446 -0.00001 0.00000 -0.00005 -0.00005 1.05441 D45 3.07643 0.00000 0.00000 0.00021 0.00021 3.07664 D46 0.46659 -0.00001 0.00000 -0.00093 -0.00093 0.46566 D47 -1.43255 0.00000 0.00000 -0.00081 -0.00081 -1.43336 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-3.721268D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-6.6496310546,0.848926929,-0.2114444061|C,-5 .2615467332,0.8303677941,-0.0682675091|C,-4.5528056131,2.0281550011,0. 1272414572|C,-5.2558943576,3.2483544048,0.1564267434|C,-6.6489085952,3 .2587013223,0.0090032465|C,-7.3461227362,2.0619743846,-0.1666049862|H, -2.627496741,1.0538070825,-0.0089268342|H,-7.1926086335,-0.0840388139, -0.3571568578|H,-4.7280967032,-0.1177551528,-0.1003703283|C,-3.0848218 369,1.9984315373,0.3398781358|C,-4.489695384,4.5329886146,0.2960418212 |H,-7.1908358916,4.2036468412,0.0292471243|H,-8.4291895665,2.072907976 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B. White Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:47:52 2018.