Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. 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 03-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 3\endo rerun\endoproduct.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 -6.41323 -1.42622 -0.18747 C -5.04043 -1.42622 -0.18747 C -4.31849 -0.2011 -0.18747 C -5.03636 1.02277 -0.1871 C -6.45778 0.9934 -0.18695 C -7.12928 -0.20458 -0.18724 H -2.57146 -0.71435 -1.05055 H -6.97396 -2.37256 -0.18755 H -4.47564 -2.37054 -0.1877 C -2.89676 -0.17155 -0.18774 C -4.31361 2.2475 -0.18699 H -7.00502 1.94785 -0.18687 H -8.22892 -0.23095 -0.18714 H -4.62736 2.79704 0.67583 O -2.94075 2.24756 -0.18726 S -2.22474 1.02567 -0.18772 H -4.6277 2.79741 -1.04945 H -2.57114 -0.71456 0.67483 O -2.94651 1.01916 -1.14637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,19) 1.2 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,17) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,17) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,17) 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(10,16,19) 72.5933 estimate D2E/DX2 ! ! A34 A(15,16,19) 72.5933 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 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(5,4,11,17) -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(3,10,16,19) -56.8592 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,19) 65.6386 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(18,10,16,19) -179.3571 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(17,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,19) 56.8599 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 -6.413231 -1.426218 -0.187472 2 6 0 -5.040430 -1.426218 -0.187472 3 6 0 -4.318492 -0.201097 -0.187472 4 6 0 -5.036362 1.022769 -0.187102 5 6 0 -6.457778 0.993396 -0.186948 6 6 0 -7.129283 -0.204579 -0.187238 7 1 0 -2.571465 -0.714355 -1.050549 8 1 0 -6.973962 -2.372564 -0.187552 9 1 0 -4.475641 -2.370540 -0.187700 10 6 0 -2.896765 -0.171554 -0.187735 11 6 0 -4.313612 2.247495 -0.186987 12 1 0 -7.005019 1.947852 -0.186866 13 1 0 -8.228920 -0.230946 -0.187136 14 1 0 -4.627361 2.797043 0.675833 15 8 0 -2.940751 2.247563 -0.187260 16 16 0 -2.224739 1.025671 -0.187719 17 1 0 -4.627704 2.797407 -1.049450 18 1 0 -2.571141 -0.714559 0.674828 19 8 0 -2.946510 1.019159 -1.146366 --------------------------------------------------------------------- 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 H 4.665847 4.330400 3.135227 2.014941 2.710634 18 H 4.001459 2.710610 2.015053 3.136646 4.331941 19 O 4.349425 3.359144 2.071433 2.299496 3.640075 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 H 4.001653 4.069471 5.742508 5.241509 3.543083 18 H 4.666893 1.725376 4.783044 2.667085 1.070000 19 O 4.462404 1.776206 5.351960 3.840226 1.529459 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 H 1.070000 2.667850 4.783646 1.725283 1.972691 18 H 3.542978 5.243112 5.743459 4.069323 3.107085 19 O 2.073207 4.272541 5.512417 3.050663 1.558491 16 17 18 19 16 S 0.000000 17 H 3.107390 0.000000 18 H 1.972912 4.420011 0.000000 19 O 1.200000 2.449076 2.542327 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 2.815576 -0.840837 0.007962 2 6 0 1.579860 -1.436435 -0.045436 3 6 0 0.398322 -0.645939 -0.080068 4 6 0 0.513374 0.768100 -0.059057 5 6 0 1.805603 1.358330 -0.003764 6 6 0 2.929953 0.570405 0.029050 7 1 0 -0.983748 -1.876709 0.717132 8 1 0 3.731016 -1.450126 0.034912 9 1 0 1.481288 -2.532216 -0.062129 10 6 0 -0.894266 -1.236152 -0.135264 11 6 0 -0.668720 1.557889 -0.093833 12 1 0 1.883976 2.455625 0.012337 13 1 0 3.931229 1.023737 0.071862 14 1 0 -0.592563 2.199513 -0.946721 15 8 0 -1.904530 0.962323 -0.146961 16 16 0 -2.018769 -0.449133 -0.167821 17 1 0 -0.656873 2.179168 0.777243 18 1 0 -0.919487 -1.856210 -1.006925 19 8 0 -1.402064 -0.153425 0.818197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6829307 0.9022113 0.7043251 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 365.9950063496 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) = 0.695841113550 A.U. after 23 cycles NFock= 22 Conv=0.99D-08 -V/T= 1.0195 ********************************************************************** 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 -- -1.52094 -1.16471 -1.10774 -1.03738 -0.99583 Alpha occ. eigenvalues -- -0.92421 -0.88780 -0.81426 -0.79083 -0.70264 Alpha occ. eigenvalues -- -0.66892 -0.65951 -0.64282 -0.58755 -0.56969 Alpha occ. eigenvalues -- -0.55882 -0.53093 -0.52390 -0.50539 -0.47712 Alpha occ. eigenvalues -- -0.45480 -0.45008 -0.42878 -0.41155 -0.38552 Alpha occ. eigenvalues -- -0.34652 -0.33040 -0.30559 -0.25782 Alpha virt. eigenvalues -- 0.01869 0.02241 0.04454 0.08068 0.09756 Alpha virt. eigenvalues -- 0.10399 0.13505 0.15091 0.16741 0.17909 Alpha virt. eigenvalues -- 0.18281 0.18669 0.19059 0.19205 0.20371 Alpha virt. eigenvalues -- 0.21318 0.21438 0.21810 0.22367 0.23059 Alpha virt. eigenvalues -- 0.23289 0.23561 0.24147 0.39908 0.41070 Alpha virt. eigenvalues -- 0.41634 0.45162 0.47731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.234858 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.828720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173200 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.752892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859169 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849863 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.626672 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.977551 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855157 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.853712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.889818 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.549288 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.564267 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879450 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 18 H 0.000000 19 O 6.917645 Mulliken charges: 1 1 C -0.115045 2 C -0.234858 3 C 0.171280 4 C -0.084513 5 C -0.145257 6 C -0.173200 7 H 0.247108 8 H 0.140831 9 H 0.150137 10 C -0.626672 11 C 0.022449 12 H 0.144843 13 H 0.146288 14 H 0.110182 15 O -0.549288 16 S 1.435733 17 H 0.157079 18 H 0.120550 19 O -0.917645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025786 2 C -0.084721 3 C 0.171280 4 C -0.084513 5 C -0.000414 6 C -0.026912 10 C -0.259015 11 C 0.289710 15 O -0.549288 16 S 1.435733 19 O -0.917645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4866 Y= -1.5568 Z= -3.0208 Tot= 3.4330 N-N= 3.659950063496D+02 E-N=-6.568917173154D+02 KE=-3.562245643872D+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 -0.019928454 0.001150749 0.000044618 2 6 0.019690806 0.000486570 0.001043399 3 6 -0.133253216 -0.028286105 0.014739690 4 6 -0.046335243 -0.081939690 0.006613653 5 6 0.013694936 0.016345299 0.001222316 6 6 -0.009389684 -0.017693591 0.000260826 7 1 0.017802167 -0.074768151 -0.036721785 8 1 0.002863343 0.004838379 -0.000192058 9 1 -0.003939100 0.004829372 -0.000541374 10 6 -0.123822441 -0.515202811 0.190314969 11 6 -0.059673429 0.085351891 0.012152722 12 1 0.002130307 -0.005176488 -0.000411776 13 1 0.005864472 0.000179964 -0.000266038 14 1 -0.002246571 0.021718161 0.024103208 15 8 -0.054267528 0.390293115 0.214311466 16 16 0.624359228 0.242460091 0.361334699 17 1 -0.003163082 0.020974782 -0.025385118 18 1 0.009274198 -0.060058809 0.044936119 19 8 -0.239660709 -0.005502727 -0.807559537 ------------------------------------------------------------------- Cartesian Forces: Max 0.807559537 RMS 0.180766247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.789317131 RMS 0.119973276 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 --- 0.04792 0.05365 0.06326 0.07926 0.08099 Eigenvalues --- 0.08349 0.12391 0.12799 0.12967 0.13323 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20631 Eigenvalues --- 0.22000 0.22495 0.23239 0.23938 0.24549 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38183 Eigenvalues --- 0.39830 0.40390 0.41546 0.42256 0.42750 Eigenvalues --- 0.48484 0.49242 0.49801 1.07729 1.34584 Eigenvalues --- 4.18222 RFO step: Lambda=-7.19410095D-01 EMin= 1.80443378D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.05778691 RMS(Int)= 0.00253389 Iteration 2 RMS(Cart)= 0.00221168 RMS(Int)= 0.00045079 Iteration 3 RMS(Cart)= 0.00001635 RMS(Int)= 0.00045062 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00644 0.00000 0.00387 0.00388 2.59809 R2 2.67590 -0.01530 0.00000 -0.00586 -0.00584 2.67006 R3 2.07869 -0.00562 0.00000 -0.00286 -0.00286 2.07583 R4 2.68721 -0.00456 0.00000 -0.00229 -0.00230 2.68491 R5 2.07933 -0.00617 0.00000 -0.00313 -0.00313 2.07619 R6 2.68127 0.09447 0.00000 0.03346 0.03340 2.71467 R7 2.68725 0.13067 0.00000 0.06363 0.06373 2.75098 R8 2.68666 -0.00178 0.00000 -0.00194 -0.00195 2.68471 R9 2.68735 0.17469 0.00000 0.07067 0.07053 2.75788 R10 2.59524 0.01216 0.00000 0.00550 0.00552 2.60075 R11 2.07909 -0.00555 0.00000 -0.00282 -0.00282 2.07627 R12 2.07861 -0.00587 0.00000 -0.00298 -0.00298 2.07563 R13 2.02201 0.07295 0.00000 0.03585 0.03585 2.05786 R14 2.59448 0.61254 0.00000 0.16086 0.16099 2.75547 R15 2.02201 0.06953 0.00000 0.03417 0.03417 2.05617 R16 2.02201 0.03125 0.00000 0.01536 0.01536 2.03736 R17 2.59433 0.10141 0.00000 0.04266 0.04256 2.63689 R18 2.02201 0.03217 0.00000 0.01581 0.01581 2.03782 R19 2.67628 0.36948 0.00000 0.11322 0.11327 2.78955 R20 2.26767 0.78932 0.00000 0.08640 0.08640 2.35407 A1 2.10096 -0.00017 0.00000 -0.00037 -0.00038 2.10058 A2 2.10570 0.00009 0.00000 0.00019 0.00019 2.10589 A3 2.07652 0.00008 0.00000 0.00018 0.00019 2.07671 A4 2.10330 0.00874 0.00000 0.00296 0.00292 2.10622 A5 2.10981 -0.00531 0.00000 -0.00205 -0.00204 2.10777 A6 2.07008 -0.00343 0.00000 -0.00091 -0.00089 2.06919 A7 2.07862 0.00050 0.00000 0.00050 0.00047 2.07909 A8 2.12407 -0.03350 0.00000 -0.01097 -0.01091 2.11316 A9 2.08050 0.03300 0.00000 0.01047 0.01042 2.09092 A10 2.08061 -0.03656 0.00000 -0.01293 -0.01285 2.06776 A11 2.07798 0.11858 0.00000 0.04194 0.04164 2.11962 A12 2.12459 -0.08203 0.00000 -0.02901 -0.02884 2.09575 A13 2.10235 0.02164 0.00000 0.00797 0.00795 2.11030 A14 2.07073 -0.01007 0.00000 -0.00353 -0.00352 2.06721 A15 2.11010 -0.01157 0.00000 -0.00445 -0.00444 2.10567 A16 2.10053 0.00584 0.00000 0.00187 0.00187 2.10240 A17 2.07699 -0.00288 0.00000 -0.00091 -0.00091 2.07608 A18 2.10566 -0.00296 0.00000 -0.00096 -0.00096 2.10470 A19 1.86875 0.04210 0.00000 0.01908 0.01897 1.88772 A20 2.10307 -0.12733 0.00000 -0.05535 -0.05499 2.04807 A21 1.86875 0.00402 0.00000 -0.00464 -0.00395 1.86480 A22 1.86875 0.04108 0.00000 0.01989 0.02036 1.88910 A23 1.87557 -0.03047 0.00000 -0.01690 -0.01728 1.85829 A24 1.86875 0.07511 0.00000 0.03930 0.03844 1.90719 A25 1.86853 -0.02049 0.00000 -0.00635 -0.00596 1.86257 A26 2.10398 0.03430 0.00000 0.00033 -0.00010 2.10388 A27 1.86853 0.01756 0.00000 0.01567 0.01549 1.88403 A28 1.86853 -0.01283 0.00000 -0.00240 -0.00234 1.86620 A29 1.87543 -0.00054 0.00000 -0.00146 -0.00148 1.87395 A30 1.86853 -0.02066 0.00000 -0.00606 -0.00592 1.86261 A31 2.10080 -0.08178 0.00000 -0.03380 -0.03409 2.06671 A32 2.10005 0.02321 0.00000 0.03641 0.03530 2.13535 A33 1.26699 0.17274 0.00000 0.11463 0.11625 1.38324 A34 1.26699 0.07201 0.00000 0.05876 0.06152 1.32851 D1 -0.00019 -0.00374 0.00000 -0.00259 -0.00248 -0.00267 D2 -3.14154 0.00097 0.00000 0.00060 0.00057 -3.14097 D3 3.14151 -0.00353 0.00000 -0.00242 -0.00233 3.13918 D4 0.00016 0.00118 0.00000 0.00077 0.00073 0.00088 D5 -0.00005 -0.00308 0.00000 -0.00208 -0.00200 -0.00205 D6 -3.14148 0.00145 0.00000 0.00098 0.00091 -3.14057 D7 3.14144 -0.00329 0.00000 -0.00225 -0.00215 3.13929 D8 0.00001 0.00124 0.00000 0.00081 0.00076 0.00077 D9 0.00030 0.00927 0.00000 0.00637 0.00612 0.00641 D10 -3.14138 0.00117 0.00000 0.00055 0.00048 -3.14090 D11 -3.14153 0.00466 0.00000 0.00325 0.00313 -3.13840 D12 -0.00002 -0.00344 0.00000 -0.00256 -0.00251 -0.00253 D13 -0.00017 -0.00806 0.00000 -0.00553 -0.00531 -0.00548 D14 3.14150 -0.02509 0.00000 -0.01697 -0.01659 3.12491 D15 3.14150 -0.00016 0.00000 0.00013 0.00025 -3.14143 D16 -0.00001 -0.01719 0.00000 -0.01130 -0.01102 -0.01104 D17 1.00361 -0.02593 0.00000 -0.02010 -0.01974 0.98387 D18 -3.14158 -0.02589 0.00000 -0.01660 -0.01601 3.12559 D19 -1.00359 -0.01307 0.00000 -0.00759 -0.00699 -1.01058 D20 -2.13806 -0.03405 0.00000 -0.02592 -0.02542 -2.16348 D21 -0.00007 -0.03401 0.00000 -0.02242 -0.02169 -0.02176 D22 2.13792 -0.02119 0.00000 -0.01341 -0.01267 2.12525 D23 -0.00007 0.00144 0.00000 0.00100 0.00099 0.00092 D24 -3.14138 -0.00241 0.00000 -0.00157 -0.00145 3.14035 D25 3.14145 0.01894 0.00000 0.01276 0.01210 -3.12963 D26 0.00014 0.01509 0.00000 0.01019 0.00967 0.00980 D27 -2.13815 0.01840 0.00000 0.01432 0.01407 -2.12409 D28 0.00003 0.00777 0.00000 0.00559 0.00549 0.00551 D29 2.13820 0.02043 0.00000 0.01152 0.01122 2.14942 D30 1.00352 0.00092 0.00000 0.00259 0.00261 1.00613 D31 -3.14149 -0.00971 0.00000 -0.00615 -0.00597 3.13573 D32 -1.00331 0.00295 0.00000 -0.00022 -0.00024 -1.00355 D33 0.00018 0.00420 0.00000 0.00285 0.00271 0.00289 D34 -3.14158 -0.00041 0.00000 -0.00026 -0.00026 3.14135 D35 3.14149 0.00814 0.00000 0.00547 0.00520 -3.13650 D36 -0.00027 0.00353 0.00000 0.00236 0.00224 0.00196 D37 0.00015 0.09393 0.00000 0.06143 0.06133 0.06148 D38 -0.99238 -0.14415 0.00000 -0.09586 -0.09531 -1.08769 D39 2.13814 0.09446 0.00000 0.06453 0.06435 2.20249 D40 1.14561 -0.14362 0.00000 -0.09276 -0.09228 1.05333 D41 -2.13784 0.11539 0.00000 0.07360 0.07410 -2.06374 D42 -3.13037 -0.12269 0.00000 -0.08369 -0.08253 3.07028 D43 0.00005 0.05168 0.00000 0.03309 0.03234 0.03239 D44 2.13823 0.03736 0.00000 0.02245 0.02201 2.16023 D45 -2.13813 0.02062 0.00000 0.01670 0.01637 -2.12176 D46 -0.00014 -0.10355 0.00000 -0.06727 -0.06737 -0.06751 D47 0.99239 0.18291 0.00000 0.11686 0.11692 1.10932 Item Value Threshold Converged? Maximum Force 0.789317 0.000450 NO RMS Force 0.119973 0.000300 NO Maximum Displacement 0.281167 0.001800 NO RMS Displacement 0.058291 0.001200 NO Predicted change in Energy=-3.365727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.435470 -1.436783 -0.181072 2 6 0 -5.060661 -1.446967 -0.177528 3 6 0 -4.326716 -0.230442 -0.184095 4 6 0 -5.040077 1.016460 -0.186480 5 6 0 -6.460399 0.984221 -0.188997 6 6 0 -7.140428 -0.212294 -0.188073 7 1 0 -2.530203 -0.809970 -1.038410 8 1 0 -7.002606 -2.377536 -0.178271 9 1 0 -4.505662 -2.395143 -0.172671 10 6 0 -2.870963 -0.231122 -0.181277 11 6 0 -4.337528 2.295561 -0.172409 12 1 0 -7.005481 1.938193 -0.189623 13 1 0 -8.238642 -0.231066 -0.189805 14 1 0 -4.673899 2.824511 0.704759 15 8 0 -2.942840 2.338503 -0.162772 16 16 0 -2.200495 1.063420 -0.209203 17 1 0 -4.659387 2.860926 -1.032435 18 1 0 -2.557629 -0.778829 0.705153 19 8 0 -2.810074 1.094083 -1.295153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374852 0.000000 3 C 2.429426 1.420792 0.000000 4 C 2.822331 2.463529 1.436543 0.000000 5 C 2.421146 2.805365 2.455205 1.420689 0.000000 6 C 1.412936 2.418669 2.813773 2.433374 1.376259 7 H 4.047102 2.747744 2.071996 3.218866 4.403074 8 H 1.098484 2.153395 3.430807 3.920561 3.405219 9 H 2.154689 1.098674 2.172115 3.453234 3.904019 10 C 3.762888 2.504609 1.455756 2.502308 3.789613 11 C 4.281569 3.811754 2.526054 1.459409 2.495289 12 H 3.422784 3.904073 3.446562 2.170809 1.098716 13 H 2.169161 3.402665 3.911930 3.433242 2.153851 14 H 4.695366 4.378760 3.200521 2.048766 2.716072 15 O 5.143110 4.337645 2.918055 2.479267 3.769348 16 S 4.918010 3.805731 2.489081 2.840061 4.260687 17 H 4.727535 4.410196 3.222872 2.064611 2.734420 18 H 4.031867 2.736915 2.054547 3.190709 4.374867 19 O 4.559600 3.573676 2.299787 2.491605 3.815825 6 7 8 9 10 6 C 0.000000 7 H 4.725935 0.000000 8 H 2.169647 4.816585 0.000000 9 H 3.421558 2.676699 2.497012 0.000000 10 C 4.269511 1.088972 4.655918 2.712066 0.000000 11 C 3.761094 3.696039 5.379639 4.693717 2.921476 12 H 2.154717 5.319864 4.315745 5.002718 4.669072 13 H 1.098376 5.800132 2.476944 4.314935 5.367686 14 H 4.012867 4.565471 5.767488 5.295562 3.656847 15 O 4.911919 3.293918 6.222778 4.984969 2.570697 16 S 5.102041 2.075062 5.907741 4.156535 1.458131 17 H 4.038959 4.243693 5.801875 5.328141 3.672014 18 H 4.703282 1.744057 4.805635 2.679157 1.088081 19 O 4.656630 1.941562 5.556698 4.038525 1.732223 11 12 13 14 15 11 C 0.000000 12 H 2.691836 0.000000 13 H 4.647886 2.495270 0.000000 14 H 1.078127 2.649859 4.779560 0.000000 15 O 1.395382 4.082404 5.886335 1.996341 0.000000 16 S 2.467071 4.884005 6.175378 3.170882 1.476167 17 H 1.078366 2.658181 4.804322 1.737636 1.993934 18 H 3.659240 5.288310 5.777102 4.178835 3.258749 19 O 2.244375 4.419972 5.696241 3.235409 1.687748 16 17 18 19 16 S 0.000000 17 H 3.155136 0.000000 18 H 2.087456 4.548012 0.000000 19 O 1.245718 2.571130 2.751864 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 2.867059 -0.813585 0.017069 2 6 0 1.642252 -1.433828 -0.056177 3 6 0 0.444331 -0.670753 -0.092926 4 6 0 0.527434 0.763019 -0.060569 5 6 0 1.811865 1.365521 0.014172 6 6 0 2.952398 0.596295 0.053722 7 1 0 -0.945191 -2.003892 0.672016 8 1 0 3.792930 -1.403914 0.047740 9 1 0 1.567988 -2.529624 -0.084458 10 6 0 -0.857127 -1.318482 -0.169601 11 6 0 -0.669267 1.596467 -0.116648 12 1 0 1.874884 2.462177 0.037695 13 1 0 3.942812 1.067675 0.111267 14 1 0 -0.561974 2.235601 -0.978247 15 8 0 -1.935197 1.015074 -0.197252 16 16 0 -2.034009 -0.457705 -0.182187 17 1 0 -0.673944 2.230296 0.755770 18 1 0 -0.851425 -1.932230 -1.068044 19 8 0 -1.554252 -0.178918 0.933127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288985 0.8662152 0.6790377 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 359.6540079629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001334 0.003729 -0.003723 Ang= -0.62 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) = 0.376035804088 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0107 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 -0.018489976 0.001893849 0.000127779 2 6 0.021866963 0.004804609 0.000394787 3 6 -0.080731735 0.003678166 0.003558924 4 6 -0.012767558 -0.065412373 0.002092658 5 6 0.016109116 0.015172164 0.000775068 6 6 -0.007767338 -0.015810103 0.000446070 7 1 0.007943629 -0.040481840 -0.021548051 8 1 0.002657143 0.003909175 -0.000176664 9 1 -0.003291749 0.004060060 -0.000531704 10 6 -0.097111499 -0.336069674 0.146002136 11 6 -0.040427564 0.042545953 0.006567209 12 1 0.001436532 -0.004305095 -0.000512170 13 1 0.004827708 0.000420884 -0.000279098 14 1 -0.000797075 0.016079877 0.018797965 15 8 -0.068129710 0.257185748 0.177948012 16 16 0.378998407 0.144384441 0.259146786 17 1 -0.001487258 0.014359693 -0.019463956 18 1 0.004784338 -0.037451091 0.025400585 19 8 -0.107622374 -0.008964440 -0.598746338 ------------------------------------------------------------------- Cartesian Forces: Max 0.598746338 RMS 0.123515891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.574397895 RMS 0.082711499 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= -3.20D-01 DEPred=-3.37D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1653D+00 Trust test= 9.50D-01 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10320887 RMS(Int)= 0.01560389 Iteration 2 RMS(Cart)= 0.02338933 RMS(Int)= 0.00171010 Iteration 3 RMS(Cart)= 0.00045740 RMS(Int)= 0.00166790 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00166790 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59809 0.00728 0.00775 0.00000 0.00775 2.60584 R2 2.67006 -0.01430 -0.01168 0.00000 -0.01157 2.65850 R3 2.07583 -0.00472 -0.00571 0.00000 -0.00571 2.07012 R4 2.68491 -0.00845 -0.00461 0.00000 -0.00472 2.68019 R5 2.07619 -0.00517 -0.00627 0.00000 -0.00627 2.06993 R6 2.71467 0.03660 0.06680 0.00000 0.06684 2.78151 R7 2.75098 0.06749 0.12745 0.00000 0.12788 2.87886 R8 2.68471 -0.00625 -0.00389 0.00000 -0.00389 2.68083 R9 2.75788 0.09331 0.14107 0.00000 0.14081 2.89869 R10 2.60075 0.00894 0.01103 0.00000 0.01116 2.61191 R11 2.07627 -0.00445 -0.00564 0.00000 -0.00564 2.07063 R12 2.07563 -0.00483 -0.00596 0.00000 -0.00596 2.06967 R13 2.05786 0.04096 0.07170 0.00000 0.07170 2.12956 R14 2.75547 0.39608 0.32197 0.00000 0.32210 3.07756 R15 2.05617 0.04092 0.06834 0.00000 0.06834 2.12451 R16 2.03736 0.02343 0.03071 0.00000 0.03071 2.06808 R17 2.63689 0.05223 0.08512 0.00000 0.08466 2.72156 R18 2.03782 0.02350 0.03162 0.00000 0.03162 2.06944 R19 2.78955 0.26306 0.22655 0.00000 0.22652 3.01607 R20 2.35407 0.57440 0.17279 0.00000 0.17279 2.52686 A1 2.10058 -0.00284 -0.00076 0.00000 -0.00082 2.09976 A2 2.10589 0.00115 0.00039 0.00000 0.00041 2.10630 A3 2.07671 0.00169 0.00038 0.00000 0.00040 2.07712 A4 2.10622 0.00691 0.00585 0.00000 0.00556 2.11178 A5 2.10777 -0.00428 -0.00407 0.00000 -0.00394 2.10384 A6 2.06919 -0.00264 -0.00178 0.00000 -0.00165 2.06754 A7 2.07909 0.00026 0.00094 0.00000 0.00092 2.08001 A8 2.11316 -0.03072 -0.02182 0.00000 -0.02131 2.09186 A9 2.09092 0.03043 0.02085 0.00000 0.02028 2.11121 A10 2.06776 -0.01806 -0.02570 0.00000 -0.02545 2.04231 A11 2.11962 0.07441 0.08327 0.00000 0.08192 2.20153 A12 2.09575 -0.05647 -0.05768 0.00000 -0.05685 2.03891 A13 2.11030 0.01368 0.01590 0.00000 0.01585 2.12616 A14 2.06721 -0.00591 -0.00704 0.00000 -0.00702 2.06019 A15 2.10567 -0.00777 -0.00887 0.00000 -0.00885 2.09682 A16 2.10240 0.00002 0.00374 0.00000 0.00382 2.10622 A17 2.07608 0.00034 -0.00182 0.00000 -0.00187 2.07421 A18 2.10470 -0.00036 -0.00192 0.00000 -0.00197 2.10273 A19 1.88772 0.02458 0.03794 0.00000 0.03832 1.92603 A20 2.04807 -0.06804 -0.10999 0.00000 -0.10895 1.93912 A21 1.86480 -0.00123 -0.00791 0.00000 -0.00385 1.86095 A22 1.88910 0.01653 0.04071 0.00000 0.04332 1.93243 A23 1.85829 -0.01722 -0.03456 0.00000 -0.03697 1.82132 A24 1.90719 0.04825 0.07689 0.00000 0.07231 1.97951 A25 1.86257 -0.01115 -0.01192 0.00000 -0.00965 1.85292 A26 2.10388 0.01862 -0.00019 0.00000 -0.00260 2.10128 A27 1.88403 0.01318 0.03099 0.00000 0.02992 1.91395 A28 1.86620 -0.00745 -0.00468 0.00000 -0.00430 1.86190 A29 1.87395 0.00031 -0.00296 0.00000 -0.00308 1.87087 A30 1.86261 -0.01500 -0.01184 0.00000 -0.01107 1.85155 A31 2.06671 -0.03771 -0.06817 0.00000 -0.07116 1.99555 A32 2.13535 -0.02203 0.07059 0.00000 0.06619 2.20154 A33 1.38324 0.09571 0.23250 0.00000 0.23554 1.61878 A34 1.32851 0.07394 0.12303 0.00000 0.12731 1.45582 D1 -0.00267 -0.00267 -0.00496 0.00000 -0.00441 -0.00708 D2 -3.14097 0.00028 0.00114 0.00000 0.00105 -3.13992 D3 3.13918 -0.00239 -0.00465 0.00000 -0.00422 3.13496 D4 0.00088 0.00056 0.00145 0.00000 0.00124 0.00213 D5 -0.00205 -0.00195 -0.00400 0.00000 -0.00362 -0.00567 D6 -3.14057 0.00096 0.00183 0.00000 0.00145 -3.13912 D7 3.13929 -0.00223 -0.00430 0.00000 -0.00381 3.13548 D8 0.00077 0.00068 0.00153 0.00000 0.00126 0.00203 D9 0.00641 0.00624 0.01223 0.00000 0.01106 0.01747 D10 -3.14090 -0.00052 0.00095 0.00000 0.00059 -3.14031 D11 -3.13840 0.00335 0.00626 0.00000 0.00570 -3.13270 D12 -0.00253 -0.00341 -0.00502 0.00000 -0.00477 -0.00730 D13 -0.00548 -0.00520 -0.01063 0.00000 -0.00967 -0.01515 D14 3.12491 -0.01777 -0.03318 0.00000 -0.03144 3.09347 D15 -3.14143 0.00167 0.00051 0.00000 0.00106 -3.14037 D16 -0.01104 -0.01090 -0.02204 0.00000 -0.02071 -0.03175 D17 0.98387 -0.01588 -0.03949 0.00000 -0.03773 0.94614 D18 3.12559 -0.02261 -0.03202 0.00000 -0.02909 3.09650 D19 -1.01058 -0.00714 -0.01398 0.00000 -0.01115 -1.02173 D20 -2.16348 -0.02277 -0.05084 0.00000 -0.04845 -2.21194 D21 -0.02176 -0.02951 -0.04338 0.00000 -0.03981 -0.06157 D22 2.12525 -0.01404 -0.02533 0.00000 -0.02187 2.10338 D23 0.00092 0.00076 0.00197 0.00000 0.00203 0.00294 D24 3.14035 -0.00152 -0.00290 0.00000 -0.00223 3.13813 D25 -3.12963 0.01229 0.02421 0.00000 0.02082 -3.10881 D26 0.00980 0.01002 0.01934 0.00000 0.01656 0.02637 D27 -2.12409 0.01491 0.02813 0.00000 0.02681 -2.09728 D28 0.00551 0.00832 0.01097 0.00000 0.01071 0.01622 D29 2.14942 0.01374 0.02243 0.00000 0.02079 2.17021 D30 1.00613 0.00239 0.00522 0.00000 0.00528 1.01140 D31 3.13573 -0.00419 -0.01194 0.00000 -0.01082 3.12490 D32 -1.00355 0.00122 -0.00048 0.00000 -0.00075 -1.00430 D33 0.00289 0.00285 0.00541 0.00000 0.00464 0.00753 D34 3.14135 -0.00010 -0.00051 0.00000 -0.00051 3.14084 D35 -3.13650 0.00517 0.01039 0.00000 0.00898 -3.12752 D36 0.00196 0.00222 0.00447 0.00000 0.00383 0.00579 D37 0.06148 0.07344 0.12266 0.00000 0.12357 0.18505 D38 -1.08769 -0.10676 -0.19061 0.00000 -0.19071 -1.27839 D39 2.20249 0.07078 0.12870 0.00000 0.12925 2.33174 D40 1.05333 -0.10943 -0.18457 0.00000 -0.18503 0.86830 D41 -2.06374 0.08506 0.14820 0.00000 0.15285 -1.91089 D42 3.07028 -0.09514 -0.16507 0.00000 -0.16143 2.90885 D43 0.03239 0.03553 0.06468 0.00000 0.06017 0.09257 D44 2.16023 0.02718 0.04401 0.00000 0.04142 2.20166 D45 -2.12176 0.01693 0.03274 0.00000 0.03079 -2.09097 D46 -0.06751 -0.07717 -0.13474 0.00000 -0.13621 -0.20372 D47 1.10932 0.11699 0.23385 0.00000 0.23321 1.34253 Item Value Threshold Converged? Maximum Force 0.574398 0.000450 NO RMS Force 0.082711 0.000300 NO Maximum Displacement 0.595065 0.001800 NO RMS Displacement 0.118050 0.001200 NO Predicted change in Energy=-2.613366D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.480162 -1.456820 -0.166067 2 6 0 -5.101588 -1.488226 -0.158479 3 6 0 -4.343578 -0.289659 -0.178933 4 6 0 -5.046240 1.003687 -0.186214 5 6 0 -6.464379 0.966556 -0.191167 6 6 0 -7.162159 -0.226527 -0.185823 7 1 0 -2.453015 -1.005434 -1.014656 8 1 0 -7.060524 -2.385865 -0.156425 9 1 0 -4.566674 -2.443990 -0.144686 10 6 0 -2.821561 -0.354717 -0.171637 11 6 0 -4.390319 2.389770 -0.148125 12 1 0 -7.004604 1.919856 -0.193261 13 1 0 -8.257372 -0.229533 -0.189111 14 1 0 -4.766762 2.880266 0.754854 15 8 0 -2.956007 2.516637 -0.120041 16 16 0 -2.170513 1.135035 -0.266709 17 1 0 -4.730618 2.982082 -1.004047 18 1 0 -2.527908 -0.912062 0.759521 19 8 0 -2.495180 1.264670 -1.557357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378952 0.000000 3 C 2.434629 1.418295 0.000000 4 C 2.847917 2.492682 1.471913 0.000000 5 C 2.423558 2.807886 2.464958 1.418633 0.000000 6 C 1.406816 2.416316 2.819296 2.447557 1.382163 7 H 4.140261 2.825078 2.187463 3.383445 4.545098 8 H 1.095462 2.154805 3.431673 3.943004 3.405190 9 H 2.153230 1.095358 2.166123 3.481118 3.903239 10 C 3.820998 2.546280 1.523425 2.606659 3.875083 11 C 4.377673 3.942698 2.680014 1.533921 2.515773 12 H 3.417268 3.903550 3.458789 2.162083 1.095732 13 H 2.159917 3.397678 3.914268 3.439797 2.155333 14 H 4.753330 4.475490 3.331587 2.117845 2.727479 15 O 5.311322 4.543558 3.131153 2.581176 3.836206 16 S 5.030001 3.935024 2.599936 2.879850 4.297833 17 H 4.844271 4.564675 3.396307 2.163912 2.780116 18 H 4.095581 2.792583 2.136525 3.302500 4.464170 19 O 5.022179 4.040874 2.780749 2.907930 4.208312 6 7 8 9 10 6 C 0.000000 7 H 4.844553 0.000000 8 H 2.161928 4.885825 0.000000 9 H 3.413997 2.700712 2.494555 0.000000 10 C 4.342514 1.126916 4.700489 2.722353 0.000000 11 C 3.811762 4.003927 5.471449 4.836978 3.161292 12 H 2.152171 5.472566 4.306241 4.998902 4.761513 13 H 1.095222 5.913891 2.466431 4.304306 5.437281 14 H 4.034224 4.856260 5.815832 5.403417 3.886813 15 O 5.022050 3.668558 6.393974 5.215618 2.874963 16 S 5.174642 2.284916 6.026699 4.308816 1.628577 17 H 4.108169 4.592153 5.912848 5.496148 3.933400 18 H 4.779112 1.778210 4.853417 2.705727 1.124242 19 O 5.087776 2.334454 6.010938 4.476705 2.156191 11 12 13 14 15 11 C 0.000000 12 H 2.656566 0.000000 13 H 4.670817 2.487834 0.000000 14 H 1.094380 2.613282 4.769305 0.000000 15 O 1.440185 4.092999 5.970819 2.043649 0.000000 16 S 2.552637 4.897935 6.238422 3.290886 1.596037 17 H 1.095098 2.637558 4.839069 1.762216 2.036504 18 H 3.898011 5.382226 5.847435 4.403890 3.565512 19 O 2.615977 4.756567 6.107995 3.621679 1.961035 16 17 18 19 16 S 0.000000 17 H 3.241818 0.000000 18 H 2.317647 4.808998 0.000000 19 O 1.337155 2.872775 3.179176 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 2.967783 -0.758503 0.047029 2 6 0 1.766965 -1.426338 -0.069338 3 6 0 0.538870 -0.718329 -0.114798 4 6 0 0.556006 0.752404 -0.058412 5 6 0 1.823820 1.378046 0.058795 6 6 0 2.995144 0.646426 0.114530 7 1 0 -0.855868 -2.256975 0.572422 8 1 0 3.912921 -1.310844 0.087891 9 1 0 1.741100 -2.520189 -0.120630 10 6 0 -0.772828 -1.482580 -0.242045 11 6 0 -0.665112 1.675680 -0.155092 12 1 0 1.856363 2.472562 0.098856 13 1 0 3.962352 1.152338 0.204385 14 1 0 -0.496181 2.313891 -1.027912 15 8 0 -1.987299 1.122693 -0.297080 16 16 0 -2.047531 -0.469611 -0.206110 17 1 0 -0.702543 2.330177 0.722104 18 1 0 -0.705094 -2.082026 -1.190727 19 8 0 -1.914757 -0.245941 1.105502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2605160 0.7986627 0.6301908 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 348.2363110101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.003951 0.009801 -0.007046 Ang= -1.46 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) = 0.541631009364E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 -0.016566424 0.003624030 0.000023691 2 6 0.025778101 0.012914361 -0.000950464 3 6 -0.021485614 0.032944792 -0.001570459 4 6 0.020270677 -0.041014931 0.000605979 5 6 0.021813284 0.013599684 0.000306345 6 6 -0.004957028 -0.013272182 0.000658982 7 1 -0.003617063 -0.000229612 0.001317015 8 1 0.002147064 0.002062038 -0.000108596 9 1 -0.001981305 0.002546642 -0.000328773 10 6 -0.071903817 -0.111347892 0.059014402 11 6 -0.015033899 -0.008089612 0.001775949 12 1 -0.000000290 -0.002660846 -0.000606471 13 1 0.002830208 0.000944368 -0.000333236 14 1 0.002694060 0.006572237 0.008647482 15 8 -0.072013404 0.071100541 0.090406277 16 16 0.122726803 0.037992951 0.113527756 17 1 0.001327088 0.002699984 -0.008906924 18 1 0.000398669 -0.002962015 -0.002748187 19 8 0.007572891 -0.007424538 -0.260730767 ------------------------------------------------------------------- Cartesian Forces: Max 0.260730767 RMS 0.050114395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249103716 RMS 0.033490425 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 --- 0.01806 0.01816 0.01828 0.02015 0.02022 Eigenvalues --- 0.02129 0.02159 0.02195 0.02284 0.02345 Eigenvalues --- 0.04900 0.05460 0.06765 0.08035 0.08503 Eigenvalues --- 0.10864 0.11532 0.12813 0.13025 0.14033 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.20378 Eigenvalues --- 0.22000 0.22531 0.23398 0.24203 0.24661 Eigenvalues --- 0.27037 0.33645 0.33660 0.33683 0.33688 Eigenvalues --- 0.37214 0.37230 0.37230 0.37494 0.38966 Eigenvalues --- 0.39870 0.40772 0.42134 0.42586 0.45002 Eigenvalues --- 0.48524 0.49780 0.51163 0.75804 1.20304 Eigenvalues --- 3.32475 RFO step: Lambda=-1.19414451D-01 EMin= 1.80599036D-02 Quartic linear search produced a step of 0.80630. Iteration 1 RMS(Cart)= 0.11687263 RMS(Int)= 0.03156382 Iteration 2 RMS(Cart)= 0.03467813 RMS(Int)= 0.00663155 Iteration 3 RMS(Cart)= 0.00279343 RMS(Int)= 0.00603935 Iteration 4 RMS(Cart)= 0.00001106 RMS(Int)= 0.00603934 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00603934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60584 0.00871 0.00625 0.02030 0.02673 2.63257 R2 2.65850 -0.01241 -0.00933 -0.01825 -0.02687 2.63163 R3 2.07012 -0.00289 -0.00461 -0.00554 -0.01015 2.05997 R4 2.68019 -0.01651 -0.00380 -0.04610 -0.05041 2.62978 R5 2.06993 -0.00319 -0.00505 -0.00620 -0.01126 2.05867 R6 2.78151 -0.03696 0.05389 -0.16139 -0.10723 2.67428 R7 2.87886 -0.01044 0.10311 -0.09167 0.01055 2.88940 R8 2.68083 -0.01435 -0.00313 -0.04185 -0.04516 2.63567 R9 2.89869 -0.00828 0.11353 -0.11689 -0.00127 2.89742 R10 2.61191 0.00495 0.00900 0.00847 0.01798 2.62989 R11 2.07063 -0.00231 -0.00455 -0.00375 -0.00830 2.06234 R12 2.06967 -0.00283 -0.00481 -0.00524 -0.01004 2.05963 R13 2.12956 -0.00204 0.05781 -0.04488 0.01294 2.14250 R14 3.07756 0.12448 0.25971 -0.03231 0.22596 3.30352 R15 2.12451 -0.00070 0.05510 -0.04127 0.01383 2.13834 R16 2.06808 0.00915 0.02477 0.00762 0.03239 2.10047 R17 2.72156 -0.00608 0.06827 -0.05575 0.01371 2.73527 R18 2.06944 0.00801 0.02549 0.00374 0.02924 2.09867 R19 3.01607 0.10414 0.18265 0.01097 0.19217 3.20824 R20 2.52686 0.24910 0.13932 -0.00459 0.13473 2.66159 A1 2.09976 -0.00634 -0.00066 -0.01645 -0.01703 2.08273 A2 2.10630 0.00242 0.00033 0.00420 0.00449 2.11079 A3 2.07712 0.00392 0.00033 0.01225 0.01254 2.08966 A4 2.11178 0.00356 0.00448 0.00366 0.00696 2.11874 A5 2.10384 -0.00228 -0.00317 -0.00356 -0.00617 2.09767 A6 2.06754 -0.00128 -0.00133 -0.00013 -0.00090 2.06663 A7 2.08001 0.00227 0.00074 0.00599 0.00770 2.08771 A8 2.09186 -0.02177 -0.01718 -0.03407 -0.04689 2.04497 A9 2.11121 0.01944 0.01635 0.02781 0.03836 2.14957 A10 2.04231 0.00439 -0.02052 0.03917 0.01865 2.06096 A11 2.20153 0.01960 0.06605 -0.02876 0.03351 2.23505 A12 2.03891 -0.02414 -0.04583 -0.01096 -0.05386 1.98505 A13 2.12616 0.00318 0.01278 -0.00816 0.00409 2.13025 A14 2.06019 -0.00022 -0.00566 0.01082 0.00542 2.06561 A15 2.09682 -0.00296 -0.00713 -0.00267 -0.00954 2.08728 A16 2.10622 -0.00710 0.00308 -0.02440 -0.02093 2.08529 A17 2.07421 0.00451 -0.00151 0.01740 0.01568 2.08989 A18 2.10273 0.00258 -0.00159 0.00697 0.00517 2.10790 A19 1.92603 0.00245 0.03089 -0.02845 0.01083 1.93687 A20 1.93912 0.00500 -0.08785 0.11140 0.01595 1.95506 A21 1.86095 -0.00829 -0.00310 -0.03420 -0.03869 1.82226 A22 1.93243 -0.00944 0.03493 -0.05750 -0.02326 1.90917 A23 1.82132 -0.00054 -0.02981 0.01180 -0.01984 1.80148 A24 1.97951 0.01058 0.05831 -0.01010 0.05274 2.03225 A25 1.85292 -0.00190 -0.00778 0.02104 0.01269 1.86561 A26 2.10128 0.00494 -0.00210 -0.02261 -0.02874 2.07254 A27 1.91395 0.00515 0.02413 0.01043 0.03631 1.95026 A28 1.86190 -0.00348 -0.00347 -0.01360 -0.01417 1.84772 A29 1.87087 0.00212 -0.00248 0.01754 0.01424 1.88510 A30 1.85155 -0.00702 -0.00892 -0.00869 -0.01796 1.83359 A31 1.99555 0.01510 -0.05738 0.13545 0.06468 2.06023 A32 2.20154 -0.06981 0.05337 -0.24515 -0.18590 2.01564 A33 1.61878 0.00691 0.18992 -0.01489 0.20849 1.82727 A34 1.45582 0.05392 0.10265 0.22845 0.35607 1.81190 D1 -0.00708 -0.00128 -0.00356 -0.00527 -0.00907 -0.01615 D2 -3.13992 -0.00016 0.00085 -0.00010 0.00039 -3.13952 D3 3.13496 -0.00106 -0.00340 -0.00501 -0.00845 3.12651 D4 0.00213 0.00007 0.00100 0.00016 0.00101 0.00313 D5 -0.00567 -0.00075 -0.00292 -0.00337 -0.00624 -0.01191 D6 -3.13912 0.00035 0.00117 -0.00012 0.00122 -3.13790 D7 3.13548 -0.00098 -0.00307 -0.00362 -0.00684 3.12864 D8 0.00203 0.00013 0.00102 -0.00037 0.00061 0.00264 D9 0.01747 0.00287 0.00892 0.01241 0.02205 0.03953 D10 -3.14031 -0.00127 0.00048 -0.00585 -0.00679 3.13609 D11 -3.13270 0.00177 0.00460 0.00733 0.01273 -3.11997 D12 -0.00730 -0.00238 -0.00384 -0.01094 -0.01611 -0.02341 D13 -0.01515 -0.00228 -0.00780 -0.01064 -0.01896 -0.03411 D14 3.09347 -0.00854 -0.02535 -0.03162 -0.06088 3.03259 D15 -3.14037 0.00230 0.00085 0.00843 0.01253 -3.12785 D16 -0.03175 -0.00395 -0.01670 -0.01255 -0.02939 -0.06114 D17 0.94614 -0.00684 -0.03042 -0.03880 -0.07027 0.87588 D18 3.09650 -0.01369 -0.02345 -0.05478 -0.08119 3.01532 D19 -1.02173 -0.00301 -0.00899 -0.02093 -0.03215 -1.05388 D20 -2.21194 -0.01123 -0.03907 -0.05762 -0.10055 -2.31248 D21 -0.06157 -0.01808 -0.03210 -0.07360 -0.11147 -0.17304 D22 2.10338 -0.00740 -0.01763 -0.03975 -0.06243 2.04095 D23 0.00294 0.00023 0.00164 0.00199 0.00362 0.00656 D24 3.13813 -0.00043 -0.00180 0.00077 -0.00096 3.13717 D25 -3.10881 0.00510 0.01679 0.02143 0.03818 -3.07063 D26 0.02637 0.00444 0.01336 0.02022 0.03360 0.05997 D27 -2.09728 0.00909 0.02162 0.04344 0.06809 -2.02919 D28 0.01622 0.00618 0.00864 0.02752 0.04032 0.05655 D29 2.17021 0.00509 0.01676 0.00655 0.02490 2.19511 D30 1.01140 0.00333 0.00425 0.02333 0.02883 1.04024 D31 3.12490 0.00042 -0.00873 0.00741 0.00107 3.12597 D32 -1.00430 -0.00067 -0.00060 -0.01355 -0.01435 -1.01865 D33 0.00753 0.00131 0.00374 0.00509 0.00904 0.01656 D34 3.14084 0.00019 -0.00041 0.00183 0.00155 -3.14079 D35 -3.12752 0.00197 0.00724 0.00628 0.01361 -3.11391 D36 0.00579 0.00085 0.00309 0.00302 0.00612 0.01192 D37 0.18505 0.02890 0.09964 0.11889 0.20259 0.38764 D38 -1.27839 -0.04506 -0.15377 -0.16066 -0.31462 -1.59302 D39 2.33174 0.02889 0.10421 0.12003 0.21100 2.54273 D40 0.86830 -0.04507 -0.14919 -0.15952 -0.30621 0.56208 D41 -1.91089 0.02863 0.12325 0.08950 0.20318 -1.70771 D42 2.90885 -0.04533 -0.13016 -0.19006 -0.31403 2.59483 D43 0.09257 0.01564 0.04852 0.05330 0.10416 0.19672 D44 2.20166 0.01353 0.03340 0.05426 0.08999 2.29165 D45 -2.09097 0.01117 0.02482 0.06411 0.09191 -1.99907 D46 -0.20372 -0.02847 -0.10983 -0.11311 -0.20991 -0.41363 D47 1.34253 0.02900 0.18804 0.06858 0.23337 1.57590 Item Value Threshold Converged? Maximum Force 0.249104 0.000450 NO RMS Force 0.033490 0.000300 NO Maximum Displacement 1.106876 0.001800 NO RMS Displacement 0.139518 0.001200 NO Predicted change in Energy=-7.142498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.500805 -1.453327 -0.153141 2 6 0 -5.107714 -1.449854 -0.150350 3 6 0 -4.385652 -0.260919 -0.191107 4 6 0 -5.073756 0.975690 -0.187865 5 6 0 -6.468271 0.951126 -0.185271 6 6 0 -7.185966 -0.241194 -0.178052 7 1 0 -2.498592 -1.105147 -0.959606 8 1 0 -7.058963 -2.389508 -0.135140 9 1 0 -4.557613 -2.390003 -0.132940 10 6 0 -2.860572 -0.369463 -0.176563 11 6 0 -4.481203 2.386852 -0.096441 12 1 0 -7.003334 1.902277 -0.178516 13 1 0 -8.275861 -0.236035 -0.176894 14 1 0 -4.849980 2.831080 0.853370 15 8 0 -3.041813 2.537177 -0.070993 16 16 0 -2.090886 1.178692 -0.435056 17 1 0 -4.823897 3.031919 -0.932991 18 1 0 -2.624837 -0.892746 0.798646 19 8 0 -1.909446 1.259109 -1.829455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393097 0.000000 3 C 2.428405 1.391618 0.000000 4 C 2.817411 2.426072 1.415168 0.000000 5 C 2.404888 2.759898 2.409644 1.394734 0.000000 6 C 1.392599 2.404320 2.800413 2.437691 1.391677 7 H 4.097477 2.753404 2.205517 3.399549 4.537202 8 H 1.090092 2.165769 3.417692 3.907479 3.392826 9 H 2.157258 1.089401 2.136809 3.405482 3.849220 10 C 3.798237 2.493507 1.529007 2.589932 3.841812 11 C 4.339238 3.887896 2.651185 1.533250 2.453088 12 H 3.393120 3.851098 3.395856 2.140543 1.091342 13 H 2.152485 3.392818 3.890314 3.423723 2.162591 14 H 4.700471 4.404574 3.296512 2.139326 2.689213 15 O 5.281619 4.491177 3.106393 2.565286 3.777464 16 S 5.143383 4.011429 2.719916 2.999970 4.390407 17 H 4.851558 4.558439 3.403708 2.201299 2.755495 18 H 4.030294 2.715813 2.116432 3.234418 4.374921 19 O 5.589983 4.515173 3.335605 3.576031 4.856035 6 7 8 9 10 6 C 0.000000 7 H 4.829980 0.000000 8 H 2.152493 4.808982 0.000000 9 H 3.395239 2.563942 2.501351 0.000000 10 C 4.327295 1.133762 4.659269 2.639020 0.000000 11 C 3.772139 4.107293 5.427704 4.777605 3.198459 12 H 2.151238 5.472422 4.292365 4.940374 4.724753 13 H 1.089908 5.894474 2.473870 4.297310 5.416932 14 H 3.994937 4.930496 5.754242 5.321465 3.906658 15 O 4.990472 3.788304 6.357188 5.155443 2.914199 16 S 5.295466 2.378508 6.124034 4.348747 1.748148 17 H 4.106406 4.745847 5.918104 5.487096 3.999528 18 H 4.709814 1.775528 4.772182 2.616343 1.131559 19 O 5.728848 2.587168 6.534572 4.817361 2.507776 11 12 13 14 15 11 C 0.000000 12 H 2.569571 0.000000 13 H 4.613614 2.488313 0.000000 14 H 1.111520 2.562108 4.712249 0.000000 15 O 1.447442 4.013516 5.924287 2.051900 0.000000 16 S 2.699616 4.972076 6.349961 3.464538 1.697730 17 H 1.110570 2.568126 4.813238 1.797805 2.040498 18 H 3.873376 5.285663 5.772089 4.338333 3.562936 19 O 3.299860 5.393233 6.745194 4.279648 2.451102 16 17 18 19 16 S 0.000000 17 H 3.339421 0.000000 18 H 2.469409 4.820521 0.000000 19 O 1.408452 3.527113 3.471192 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 2.993396 -0.854940 0.081486 2 6 0 1.745528 -1.440891 -0.119028 3 6 0 0.582668 -0.677115 -0.150712 4 6 0 0.666423 0.729918 -0.024444 5 6 0 1.925279 1.297896 0.170402 6 6 0 3.081755 0.526397 0.234566 7 1 0 -0.832731 -2.301712 0.320070 8 1 0 3.898084 -1.461932 0.118901 9 1 0 1.660054 -2.520340 -0.238521 10 6 0 -0.733713 -1.418975 -0.384478 11 6 0 -0.460716 1.760094 -0.162827 12 1 0 1.995392 2.382943 0.264130 13 1 0 4.055035 0.992208 0.388336 14 1 0 -0.210573 2.396784 -1.038915 15 8 0 -1.810589 1.288953 -0.388565 16 16 0 -2.119387 -0.369572 -0.198245 17 1 0 -0.529864 2.416670 0.730198 18 1 0 -0.605020 -1.908765 -1.396392 19 8 0 -2.479898 -0.491079 1.157854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1603821 0.7349835 0.5902704 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 341.5392663697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 -0.028396 0.016443 0.019087 Ang= -4.35 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) = -0.550222656398E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 0.9984 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 -0.002508584 -0.003813276 0.000081849 2 6 0.000582301 -0.010438795 -0.002717830 3 6 0.022825849 0.017383902 -0.001027041 4 6 0.018745761 0.005597516 0.001758804 5 6 -0.007677502 0.007157944 -0.000609683 6 6 -0.005209854 -0.001340302 0.000566373 7 1 -0.004926177 0.007731930 0.005605299 8 1 0.001557984 -0.000379435 0.000077462 9 1 -0.001658257 -0.002258951 0.000041156 10 6 -0.047971989 -0.028131886 0.013389756 11 6 0.005985974 -0.009244714 -0.001593296 12 1 -0.002803111 -0.000229953 -0.000595244 13 1 0.000371518 0.001328118 -0.000395761 14 1 0.005318030 0.002183683 0.000514136 15 8 -0.030469226 -0.022362272 0.009300688 16 16 0.030624378 0.027155785 0.047500378 17 1 0.001181197 -0.003017722 -0.001031275 18 1 0.005919677 0.010808459 -0.008106171 19 8 0.010112031 0.001869969 -0.062759601 ------------------------------------------------------------------- Cartesian Forces: Max 0.062759601 RMS 0.016098929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063542850 RMS 0.009400817 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= -1.09D-01 DEPred=-7.14D-02 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 8.4853D-01 2.9306D+00 Trust test= 1.53D+00 RLast= 9.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01819 0.01831 0.02011 0.02023 Eigenvalues --- 0.02128 0.02157 0.02199 0.02283 0.02349 Eigenvalues --- 0.04848 0.05562 0.06765 0.07956 0.08508 Eigenvalues --- 0.10240 0.11591 0.12659 0.12911 0.13949 Eigenvalues --- 0.15998 0.15998 0.16000 0.16020 0.19725 Eigenvalues --- 0.21998 0.22525 0.22996 0.24114 0.24610 Eigenvalues --- 0.25864 0.33649 0.33664 0.33677 0.33686 Eigenvalues --- 0.37115 0.37230 0.37231 0.37451 0.39533 Eigenvalues --- 0.39783 0.40657 0.41945 0.43270 0.45289 Eigenvalues --- 0.48451 0.49424 0.50594 0.57330 1.18843 Eigenvalues --- 3.28572 RFO step: Lambda=-1.68142470D-02 EMin= 1.81091354D-02 Quartic linear search produced a step of 0.21174. Iteration 1 RMS(Cart)= 0.05625488 RMS(Int)= 0.00294764 Iteration 2 RMS(Cart)= 0.00236829 RMS(Int)= 0.00177678 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00177677 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 0.00383 0.00566 0.00626 0.01204 2.64461 R2 2.63163 0.00529 -0.00569 0.01872 0.01337 2.64500 R3 2.05997 -0.00047 -0.00215 -0.00071 -0.00286 2.05711 R4 2.62978 0.01310 -0.01067 0.04296 0.03207 2.66185 R5 2.05867 0.00111 -0.00238 0.00481 0.00243 2.06109 R6 2.67428 -0.00946 -0.02271 -0.00444 -0.02781 2.64647 R7 2.88940 -0.01957 0.00223 -0.03643 -0.03480 2.85460 R8 2.63567 0.01239 -0.00956 0.04011 0.03043 2.66610 R9 2.89742 -0.01857 -0.00027 -0.03671 -0.03675 2.86067 R10 2.62989 0.00483 0.00381 0.01036 0.01438 2.64427 R11 2.06234 0.00117 -0.00176 0.00461 0.00285 2.06519 R12 2.05963 -0.00037 -0.00213 -0.00041 -0.00254 2.05709 R13 2.14250 -0.01046 0.00274 -0.02435 -0.02161 2.12089 R14 3.30352 0.02656 0.04785 0.02187 0.06945 3.37297 R15 2.13834 -0.01075 0.00293 -0.02615 -0.02322 2.11512 R16 2.10047 -0.00045 0.00686 -0.00268 0.00418 2.10464 R17 2.73527 -0.01813 0.00290 -0.03414 -0.03063 2.70464 R18 2.09867 -0.00134 0.00619 -0.00479 0.00140 2.10007 R19 3.20824 -0.00277 0.04069 -0.00843 0.03264 3.24089 R20 2.66159 0.06354 0.02853 0.01287 0.04140 2.70298 A1 2.08273 0.00039 -0.00361 0.00676 0.00319 2.08592 A2 2.11079 -0.00177 0.00095 -0.01351 -0.01258 2.09821 A3 2.08966 0.00139 0.00266 0.00675 0.00938 2.09904 A4 2.11874 -0.00080 0.00147 -0.00630 -0.00535 2.11340 A5 2.09767 -0.00225 -0.00131 -0.01472 -0.01576 2.08191 A6 2.06663 0.00304 -0.00019 0.02104 0.02110 2.08773 A7 2.08771 -0.00012 0.00163 -0.00238 -0.00032 2.08739 A8 2.04497 -0.00192 -0.00993 0.00330 -0.00469 2.04028 A9 2.14957 0.00202 0.00812 0.00020 0.00566 2.15523 A10 2.06096 0.00309 0.00395 0.00971 0.01387 2.07483 A11 2.23505 -0.00537 0.00710 -0.03056 -0.02561 2.20944 A12 1.98505 0.00221 -0.01140 0.02186 0.01220 1.99725 A13 2.13025 -0.00225 0.00087 -0.01201 -0.01148 2.11877 A14 2.06561 0.00376 0.00115 0.02298 0.02428 2.08989 A15 2.08728 -0.00151 -0.00202 -0.01089 -0.01276 2.07452 A16 2.08529 -0.00032 -0.00443 0.00447 0.00016 2.08544 A17 2.08989 0.00153 0.00332 0.00640 0.00964 2.09953 A18 2.10790 -0.00122 0.00109 -0.01071 -0.00970 2.09820 A19 1.93687 -0.00466 0.00229 -0.03358 -0.02877 1.90810 A20 1.95506 0.01343 0.00338 0.05774 0.05910 2.01416 A21 1.82226 0.00181 -0.00819 0.04978 0.04205 1.86431 A22 1.90917 -0.00569 -0.00492 -0.01068 -0.01594 1.89324 A23 1.80148 0.00334 -0.00420 0.01421 0.00902 1.81049 A24 2.03225 -0.00907 0.01117 -0.08127 -0.06998 1.96228 A25 1.86561 0.00220 0.00269 0.03647 0.03825 1.90387 A26 2.07254 0.00230 -0.00609 -0.00472 -0.01226 2.06028 A27 1.95026 -0.00030 0.00769 -0.01072 -0.00211 1.94815 A28 1.84772 -0.00418 -0.00300 -0.03667 -0.03802 1.80970 A29 1.88510 0.00142 0.00301 0.01701 0.01938 1.90448 A30 1.83359 -0.00164 -0.00380 -0.00088 -0.00528 1.82831 A31 2.06023 0.01993 0.01370 0.07223 0.08287 2.14310 A32 2.01564 -0.03346 -0.03936 -0.10896 -0.14390 1.87174 A33 1.82727 0.00565 0.04415 0.04561 0.09717 1.92444 A34 1.81190 0.00798 0.07540 0.01334 0.09613 1.90803 D1 -0.01615 -0.00013 -0.00192 0.00929 0.00717 -0.00898 D2 -3.13952 -0.00003 0.00008 0.00788 0.00759 -3.13193 D3 3.12651 -0.00012 -0.00179 0.00233 0.00059 3.12710 D4 0.00313 -0.00002 0.00021 0.00092 0.00102 0.00415 D5 -0.01191 -0.00013 -0.00132 -0.00125 -0.00243 -0.01434 D6 -3.13790 -0.00011 0.00026 -0.01293 -0.01253 3.13276 D7 3.12864 -0.00015 -0.00145 0.00562 0.00413 3.13277 D8 0.00264 -0.00012 0.00013 -0.00607 -0.00596 -0.00332 D9 0.03953 0.00037 0.00467 -0.00964 -0.00485 0.03468 D10 3.13609 -0.00015 -0.00144 0.01739 0.01506 -3.13204 D11 -3.11997 0.00022 0.00270 -0.00861 -0.00565 -3.12562 D12 -0.02341 -0.00030 -0.00341 0.01842 0.01426 -0.00915 D13 -0.03411 -0.00026 -0.00401 0.00177 -0.00213 -0.03624 D14 3.03259 -0.00139 -0.01289 0.02062 0.00697 3.03956 D15 -3.12785 0.00040 0.00265 -0.02704 -0.02312 3.13222 D16 -0.06114 -0.00073 -0.00622 -0.00818 -0.01402 -0.07516 D17 0.87588 -0.00202 -0.01488 -0.04679 -0.06194 0.81393 D18 3.01532 -0.00317 -0.01719 -0.04376 -0.06217 2.95314 D19 -1.05388 -0.00482 -0.00681 -0.07426 -0.08073 -1.13461 D20 -2.31248 -0.00262 -0.02129 -0.01878 -0.04137 -2.35386 D21 -0.17304 -0.00377 -0.02360 -0.01575 -0.04160 -0.21465 D22 2.04095 -0.00543 -0.01322 -0.04626 -0.06016 1.98079 D23 0.00656 -0.00003 0.00077 0.00630 0.00675 0.01331 D24 3.13717 0.00006 -0.00020 0.01452 0.01423 -3.13179 D25 -3.07063 0.00127 0.00808 -0.00775 0.00036 -3.07027 D26 0.05997 0.00136 0.00712 0.00048 0.00784 0.06781 D27 -2.02919 0.00398 0.01442 0.01934 0.03551 -1.99368 D28 0.05655 0.00176 0.00854 -0.00283 0.00762 0.06416 D29 2.19511 0.00108 0.00527 -0.01766 -0.01150 2.18361 D30 1.04024 0.00295 0.00611 0.03719 0.04441 1.08464 D31 3.12597 0.00072 0.00023 0.01502 0.01652 -3.14070 D32 -1.01865 0.00004 -0.00304 0.00019 -0.00260 -1.02125 D33 0.01656 0.00029 0.00191 -0.00647 -0.00435 0.01221 D34 -3.14079 0.00029 0.00033 0.00549 0.00592 -3.13487 D35 -3.11391 0.00016 0.00288 -0.01501 -0.01199 -3.12590 D36 0.01192 0.00016 0.00130 -0.00304 -0.00172 0.01019 D37 0.38764 -0.00147 0.04290 0.01688 0.05402 0.44166 D38 -1.59302 0.00177 -0.06662 0.02552 -0.04120 -1.63422 D39 2.54273 -0.00226 0.04468 0.00602 0.04603 2.58877 D40 0.56208 0.00098 -0.06484 0.01466 -0.04919 0.51289 D41 -1.70771 -0.00792 0.04302 -0.03555 0.00512 -1.70259 D42 2.59483 -0.00468 -0.06649 -0.02691 -0.09010 2.50472 D43 0.19672 0.00535 0.02205 0.04264 0.06680 0.26352 D44 2.29165 0.00638 0.01905 0.05812 0.07904 2.37069 D45 -1.99907 0.00551 0.01946 0.06134 0.08282 -1.91624 D46 -0.41363 0.00027 -0.04445 -0.03420 -0.07484 -0.48847 D47 1.57590 -0.00398 0.04942 -0.02312 0.02205 1.59796 Item Value Threshold Converged? Maximum Force 0.063543 0.000450 NO RMS Force 0.009401 0.000300 NO Maximum Displacement 0.343807 0.001800 NO RMS Displacement 0.056456 0.001200 NO Predicted change in Energy=-9.601863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.514859 -1.463678 -0.153415 2 6 0 -5.115466 -1.452266 -0.144621 3 6 0 -4.397787 -0.240547 -0.172882 4 6 0 -5.092773 0.975280 -0.168206 5 6 0 -6.503399 0.953835 -0.179851 6 6 0 -7.214154 -0.251501 -0.179962 7 1 0 -2.568414 -1.105733 -0.926866 8 1 0 -7.055118 -2.408689 -0.144886 9 1 0 -4.574280 -2.399144 -0.133110 10 6 0 -2.890403 -0.338890 -0.173279 11 6 0 -4.488352 2.359817 -0.071629 12 1 0 -7.059886 1.894372 -0.185691 13 1 0 -8.302596 -0.245696 -0.195375 14 1 0 -4.800545 2.827160 0.889891 15 8 0 -3.061583 2.471544 -0.054983 16 16 0 -2.023779 1.184545 -0.510869 17 1 0 -4.813198 3.008080 -0.913792 18 1 0 -2.595058 -0.789899 0.807604 19 8 0 -1.727511 1.287136 -1.906442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399466 0.000000 3 C 2.445081 1.408590 0.000000 4 C 2.823307 2.427767 1.400451 0.000000 5 C 2.417684 2.777935 2.420785 1.410837 0.000000 6 C 1.399675 2.418176 2.816398 2.450589 1.399289 7 H 4.037421 2.686906 2.159547 3.358358 4.503771 8 H 1.088577 2.162636 3.429728 3.911853 3.407666 9 H 2.154380 1.090684 2.166166 3.414206 3.868611 10 C 3.795026 2.488239 1.510589 2.564665 3.837307 11 C 4.328109 3.864011 2.603909 1.513801 2.459454 12 H 3.402146 3.870716 3.412449 2.171305 1.092850 13 H 2.163618 3.408252 3.904877 3.434310 2.162458 14 H 4.736945 4.413941 3.271471 2.152772 2.748346 15 O 5.236485 4.429758 3.025686 2.525344 3.763659 16 S 5.225959 4.079882 2.789451 3.095147 4.497754 17 H 4.844630 4.536263 3.357840 2.183194 2.759597 18 H 4.091745 2.774513 2.124376 3.210397 4.392130 19 O 5.792994 4.699636 3.531206 3.800488 5.089333 6 7 8 9 10 6 C 0.000000 7 H 4.782309 0.000000 8 H 2.163327 4.737056 0.000000 9 H 3.403454 2.515245 2.480885 0.000000 10 C 4.324640 1.122327 4.650777 2.661146 0.000000 11 C 3.776337 4.053101 5.415931 4.760133 3.137960 12 H 2.151419 5.451906 4.303258 4.961379 4.729926 13 H 1.088566 5.844277 2.497456 4.305990 5.413041 14 H 4.055644 4.873465 5.793788 5.330289 3.847447 15 O 4.967338 3.714876 6.306591 5.100780 2.818127 16 S 5.395528 2.390618 6.193517 4.414814 1.784898 17 H 4.114362 4.686436 5.912598 5.468511 3.930358 18 H 4.754073 1.763192 4.839407 2.718811 1.119271 19 O 5.954107 2.718917 6.719048 4.983719 2.645776 11 12 13 14 15 11 C 0.000000 12 H 2.615805 0.000000 13 H 4.620873 2.474736 0.000000 14 H 1.113730 2.670503 4.783786 0.000000 15 O 1.431234 4.041860 5.905195 2.010781 0.000000 16 S 2.765558 5.096269 6.447377 3.517206 1.715003 17 H 1.111310 2.611146 4.824841 1.812778 2.023259 18 H 3.778667 5.303455 5.820491 4.237223 3.405688 19 O 3.484168 5.635950 6.964845 4.431105 2.571083 16 17 18 19 16 S 0.000000 17 H 3.356856 0.000000 18 H 2.441958 4.723134 0.000000 19 O 1.430357 3.669940 3.526011 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 3.005832 -0.912804 0.097571 2 6 0 1.740645 -1.464333 -0.133999 3 6 0 0.590516 -0.652394 -0.179665 4 6 0 0.716640 0.734558 -0.032292 5 6 0 1.995714 1.281195 0.203544 6 6 0 3.133234 0.469553 0.276314 7 1 0 -0.801505 -2.248388 0.243092 8 1 0 3.883491 -1.555153 0.143412 9 1 0 1.644474 -2.542998 -0.263711 10 6 0 -0.728010 -1.348170 -0.423108 11 6 0 -0.386162 1.761407 -0.177212 12 1 0 2.109039 2.360786 0.329889 13 1 0 4.110111 0.911073 0.465382 14 1 0 -0.170687 2.405001 -1.060248 15 8 0 -1.716338 1.290961 -0.417505 16 16 0 -2.181618 -0.342078 -0.176814 17 1 0 -0.471352 2.401247 0.727419 18 1 0 -0.679249 -1.783196 -1.453226 19 8 0 -2.674773 -0.502111 1.156269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1730404 0.7049290 0.5733786 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 339.7351675879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.005432 0.004513 0.009307 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.681373951138E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005981654 0.001653455 -0.000204668 2 6 -0.005252410 -0.001030205 -0.002598289 3 6 0.012265063 0.000423553 -0.000121679 4 6 -0.002448895 0.006052373 0.002631938 5 6 -0.002731711 -0.004089956 -0.000654258 6 6 0.004291795 0.004145137 0.000103346 7 1 -0.001222443 0.003524930 0.002205431 8 1 0.000354981 0.000154671 0.000233599 9 1 -0.000550175 0.000841076 0.000206874 10 6 -0.025994892 -0.013213337 0.000405233 11 6 0.005908233 -0.004551467 -0.003329697 12 1 0.001017953 -0.001040490 -0.000147578 13 1 0.000457725 0.000193507 -0.000001843 14 1 0.001659307 0.000718393 -0.000612056 15 8 -0.005043052 -0.019919895 0.001046183 16 16 0.008978169 0.022822331 0.032288597 17 1 -0.000866766 -0.001544347 -0.000284376 18 1 0.003638417 0.007167256 -0.003590338 19 8 -0.000442953 -0.002306983 -0.027576418 ------------------------------------------------------------------- Cartesian Forces: Max 0.032288597 RMS 0.008575447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026648572 RMS 0.004434506 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.31D-02 DEPred=-9.60D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.4270D+00 1.1526D+00 Trust test= 1.37D+00 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.01819 0.01828 0.02010 0.02018 Eigenvalues --- 0.02121 0.02152 0.02198 0.02283 0.02365 Eigenvalues --- 0.04595 0.05562 0.06632 0.07756 0.08167 Eigenvalues --- 0.08672 0.11926 0.12705 0.13011 0.14365 Eigenvalues --- 0.15998 0.15999 0.16000 0.16076 0.19792 Eigenvalues --- 0.21999 0.22335 0.22622 0.23425 0.24322 Eigenvalues --- 0.24699 0.33650 0.33673 0.33685 0.33707 Eigenvalues --- 0.37108 0.37229 0.37234 0.37327 0.39563 Eigenvalues --- 0.39803 0.40583 0.42000 0.42414 0.44874 Eigenvalues --- 0.48455 0.49002 0.51927 0.56836 1.16340 Eigenvalues --- 3.21878 RFO step: Lambda=-4.27395093D-03 EMin= 1.79349193D-02 Quartic linear search produced a step of 0.33442. Iteration 1 RMS(Cart)= 0.02968803 RMS(Int)= 0.00106634 Iteration 2 RMS(Cart)= 0.00096895 RMS(Int)= 0.00053536 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00053536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64461 -0.00666 0.00402 -0.01955 -0.01551 2.62910 R2 2.64500 -0.00073 0.00447 -0.00557 -0.00104 2.64396 R3 2.05711 -0.00031 -0.00096 -0.00101 -0.00197 2.05515 R4 2.66185 -0.00130 0.01073 -0.00948 0.00121 2.66306 R5 2.06109 -0.00100 0.00081 -0.00479 -0.00398 2.05712 R6 2.64647 -0.00282 -0.00930 0.00429 -0.00541 2.64106 R7 2.85460 -0.01285 -0.01164 -0.02124 -0.03316 2.82144 R8 2.66610 -0.00271 0.01018 -0.01402 -0.00386 2.66223 R9 2.86067 -0.00888 -0.01229 -0.01090 -0.02331 2.83736 R10 2.64427 -0.00656 0.00481 -0.01970 -0.01485 2.62942 R11 2.06519 -0.00141 0.00095 -0.00647 -0.00551 2.05968 R12 2.05709 -0.00046 -0.00085 -0.00167 -0.00252 2.05457 R13 2.12089 -0.00424 -0.00723 -0.00477 -0.01200 2.10889 R14 3.37297 0.00874 0.02322 0.01019 0.03340 3.40636 R15 2.11512 -0.00507 -0.00777 -0.00765 -0.01542 2.09970 R16 2.10464 -0.00069 0.00140 -0.00108 0.00032 2.10496 R17 2.70464 -0.00759 -0.01024 -0.00944 -0.01944 2.68520 R18 2.10007 -0.00043 0.00047 0.00052 0.00098 2.10105 R19 3.24089 -0.01397 0.01092 -0.01229 -0.00093 3.23995 R20 2.70298 0.02665 0.01384 0.00714 0.02098 2.72396 A1 2.08592 0.00086 0.00107 0.00395 0.00500 2.09092 A2 2.09821 -0.00067 -0.00421 -0.00163 -0.00583 2.09238 A3 2.09904 -0.00019 0.00314 -0.00232 0.00083 2.09987 A4 2.11340 -0.00093 -0.00179 -0.00320 -0.00512 2.10828 A5 2.08191 0.00041 -0.00527 0.00483 -0.00040 2.08152 A6 2.08773 0.00053 0.00705 -0.00145 0.00564 2.09337 A7 2.08739 -0.00046 -0.00011 -0.00234 -0.00240 2.08499 A8 2.04028 0.00040 -0.00157 -0.00025 -0.00144 2.03883 A9 2.15523 0.00006 0.00189 0.00322 0.00411 2.15934 A10 2.07483 0.00097 0.00464 0.00221 0.00691 2.08173 A11 2.20944 -0.00394 -0.00856 -0.01073 -0.02021 2.18922 A12 1.99725 0.00299 0.00408 0.01008 0.01458 2.01183 A13 2.11877 -0.00116 -0.00384 -0.00382 -0.00774 2.11103 A14 2.08989 0.00022 0.00812 -0.00475 0.00340 2.09329 A15 2.07452 0.00093 -0.00427 0.00857 0.00434 2.07886 A16 2.08544 0.00073 0.00005 0.00353 0.00357 2.08902 A17 2.09953 -0.00016 0.00322 -0.00214 0.00107 2.10060 A18 2.09820 -0.00057 -0.00324 -0.00137 -0.00463 2.09357 A19 1.90810 -0.00147 -0.00962 -0.00359 -0.01256 1.89554 A20 2.01416 0.00513 0.01976 0.01042 0.03037 2.04454 A21 1.86431 0.00310 0.01406 0.03411 0.04874 1.91305 A22 1.89324 -0.00174 -0.00533 -0.00171 -0.00729 1.88595 A23 1.81049 0.00186 0.00302 0.01343 0.01537 1.82587 A24 1.96228 -0.00714 -0.02340 -0.05168 -0.07587 1.88640 A25 1.90387 0.00095 0.01279 0.00650 0.01901 1.92287 A26 2.06028 0.00160 -0.00410 0.00069 -0.00366 2.05662 A27 1.94815 -0.00171 -0.00071 -0.01057 -0.01105 1.93710 A28 1.80970 -0.00150 -0.01271 -0.00879 -0.02069 1.78901 A29 1.90448 0.00036 0.00648 -0.00041 0.00594 1.91042 A30 1.82831 0.00028 -0.00177 0.01271 0.01037 1.83868 A31 2.14310 0.00789 0.02771 0.01265 0.03992 2.18302 A32 1.87174 -0.00993 -0.04812 -0.02105 -0.06780 1.80394 A33 1.92444 -0.00698 0.03250 -0.04967 -0.01565 1.90880 A34 1.90803 0.00350 0.03215 0.01211 0.04419 1.95222 D1 -0.00898 0.00010 0.00240 0.01081 0.01315 0.00417 D2 -3.13193 -0.00019 0.00254 -0.00083 0.00145 -3.13048 D3 3.12710 0.00023 0.00020 0.01239 0.01267 3.13977 D4 0.00415 -0.00006 0.00034 0.00075 0.00097 0.00512 D5 -0.01434 0.00004 -0.00081 0.00053 -0.00013 -0.01447 D6 3.13276 -0.00001 -0.00419 -0.00323 -0.00741 3.12535 D7 3.13277 -0.00010 0.00138 -0.00105 0.00038 3.13315 D8 -0.00332 -0.00014 -0.00199 -0.00482 -0.00690 -0.01022 D9 0.03468 -0.00025 -0.00162 -0.01425 -0.01598 0.01870 D10 -3.13204 -0.00019 0.00504 0.01261 0.01692 -3.11512 D11 -3.12562 0.00004 -0.00189 -0.00251 -0.00427 -3.12989 D12 -0.00915 0.00010 0.00477 0.02436 0.02863 0.01948 D13 -0.03624 0.00020 -0.00071 0.00590 0.00544 -0.03080 D14 3.03956 0.00064 0.00233 0.03706 0.03936 3.07893 D15 3.13222 0.00012 -0.00773 -0.02277 -0.02977 3.10245 D16 -0.07516 0.00056 -0.00469 0.00839 0.00415 -0.07101 D17 0.81393 -0.00022 -0.02072 -0.03059 -0.05119 0.76274 D18 2.95314 0.00003 -0.02079 -0.02817 -0.04902 2.90413 D19 -1.13461 -0.00323 -0.02700 -0.06142 -0.08777 -1.22238 D20 -2.35386 -0.00016 -0.01384 -0.00267 -0.01686 -2.37071 D21 -0.21465 0.00009 -0.01391 -0.00025 -0.01468 -0.22933 D22 1.98079 -0.00316 -0.02012 -0.03350 -0.05343 1.92736 D23 0.01331 -0.00005 0.00226 0.00546 0.00752 0.02083 D24 -3.13179 0.00006 0.00476 0.00653 0.01133 -3.12045 D25 -3.07027 -0.00019 0.00012 -0.02128 -0.02178 -3.09205 D26 0.06781 -0.00008 0.00262 -0.02022 -0.01797 0.04984 D27 -1.99368 0.00049 0.01187 -0.01712 -0.00455 -1.99823 D28 0.06416 0.00033 0.00255 -0.02313 -0.01944 0.04472 D29 2.18361 0.00050 -0.00385 -0.01420 -0.01754 2.16607 D30 1.08464 0.00086 0.01485 0.01264 0.02799 1.11263 D31 -3.14070 0.00070 0.00552 0.00662 0.01310 -3.12760 D32 -1.02125 0.00087 -0.00087 0.01556 0.01499 -1.00626 D33 0.01221 -0.00007 -0.00145 -0.00878 -0.01024 0.00197 D34 -3.13487 -0.00002 0.00198 -0.00502 -0.00298 -3.13785 D35 -3.12590 -0.00018 -0.00401 -0.00981 -0.01402 -3.13992 D36 0.01019 -0.00013 -0.00058 -0.00605 -0.00676 0.00344 D37 0.44166 -0.00249 0.01807 0.00135 0.01793 0.45958 D38 -1.63422 0.00309 -0.01378 0.02702 0.01206 -1.62216 D39 2.58877 -0.00216 0.01539 0.00266 0.01713 2.60589 D40 0.51289 0.00343 -0.01645 0.02834 0.01126 0.52415 D41 -1.70259 -0.00488 0.00171 -0.01053 -0.00803 -1.71061 D42 2.50472 0.00070 -0.03013 0.01514 -0.01389 2.49083 D43 0.26352 0.00103 0.02234 0.03210 0.05498 0.31850 D44 2.37069 0.00206 0.02643 0.03412 0.06141 2.43209 D45 -1.91624 0.00196 0.02770 0.03507 0.06357 -1.85267 D46 -0.48847 0.00231 -0.02503 -0.01831 -0.04252 -0.53099 D47 1.59796 -0.00985 0.00737 -0.08320 -0.07739 1.52056 Item Value Threshold Converged? Maximum Force 0.026649 0.000450 NO RMS Force 0.004435 0.000300 NO Maximum Displacement 0.148018 0.001800 NO RMS Displacement 0.029873 0.001200 NO Predicted change in Energy=-3.025670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.506375 -1.458678 -0.168361 2 6 0 -5.115274 -1.447598 -0.150393 3 6 0 -4.403443 -0.231373 -0.146313 4 6 0 -5.106441 0.976507 -0.137767 5 6 0 -6.514660 0.954238 -0.171243 6 6 0 -7.211181 -0.250197 -0.187659 7 1 0 -2.612161 -1.101345 -0.902803 8 1 0 -7.040705 -2.405888 -0.172998 9 1 0 -4.575636 -2.392996 -0.146007 10 6 0 -2.913298 -0.323023 -0.161903 11 6 0 -4.488794 2.342604 -0.055990 12 1 0 -7.073280 1.890032 -0.184923 13 1 0 -8.298015 -0.248397 -0.217023 14 1 0 -4.773689 2.836314 0.901014 15 8 0 -3.070641 2.429503 -0.036692 16 16 0 -2.000423 1.185978 -0.534507 17 1 0 -4.810915 2.977065 -0.910311 18 1 0 -2.553348 -0.711571 0.814846 19 8 0 -1.730881 1.244551 -1.949329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391261 0.000000 3 C 2.434972 1.409228 0.000000 4 C 2.809071 2.424154 1.397588 0.000000 5 C 2.412932 2.779844 2.421473 1.408793 0.000000 6 C 1.399125 2.414122 2.808106 2.436642 1.391429 7 H 3.978944 2.636587 2.130216 3.335294 4.471029 8 H 1.087537 2.150840 3.418242 3.896565 3.401055 9 H 2.145041 1.088580 2.168471 3.411066 3.868388 10 C 3.768283 2.472550 1.493042 2.549360 3.821164 11 C 4.304997 3.842788 2.576975 1.501464 2.458653 12 H 3.396397 3.869723 3.410261 2.169149 1.089933 13 H 2.162666 3.401818 3.895252 3.419476 2.151460 14 H 4.753180 4.424256 3.262619 2.156078 2.779015 15 O 5.190333 4.384674 2.978025 2.503177 3.749104 16 S 5.237544 4.097019 2.816750 3.138252 4.534754 17 H 4.806338 4.499750 3.323221 2.164807 2.746051 18 H 4.141412 2.834941 2.139455 3.205521 4.409001 19 O 5.769284 4.683798 3.545674 3.840314 5.111792 6 7 8 9 10 6 C 0.000000 7 H 4.731477 0.000000 8 H 2.162471 4.674019 0.000000 9 H 3.396972 2.469077 2.465250 0.000000 10 C 4.298577 1.115976 4.623195 2.654884 0.000000 11 C 3.761827 4.012435 5.392042 4.737252 3.098221 12 H 2.144669 5.418974 4.296060 4.958232 4.712069 13 H 1.087232 5.790230 2.497506 4.296563 5.385517 14 H 4.080824 4.840570 5.811501 5.336775 3.817363 15 O 4.934334 3.664320 6.257874 5.053064 2.759861 16 S 5.416170 2.396187 6.199728 4.426252 1.802570 17 H 4.086407 4.633357 5.872970 5.429279 3.879645 18 H 4.786784 1.762300 4.897236 2.800014 1.111113 19 O 5.947390 2.715714 6.683958 4.957455 2.655239 11 12 13 14 15 11 C 0.000000 12 H 2.626978 0.000000 13 H 4.609705 2.464525 0.000000 14 H 1.113899 2.713453 4.815218 0.000000 15 O 1.420944 4.041549 5.876147 1.986243 0.000000 16 S 2.785454 5.133398 6.466675 3.532044 1.714509 17 H 1.111830 2.612685 4.800429 1.817166 2.022767 18 H 3.719180 5.310148 5.854954 4.186267 3.295308 19 O 3.520872 5.663127 6.953922 4.462829 2.618635 16 17 18 19 16 S 0.000000 17 H 3.353816 0.000000 18 H 2.393151 4.656051 0.000000 19 O 1.441459 3.683445 3.484757 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 2.983878 -0.937361 0.103228 2 6 0 1.722891 -1.469984 -0.145425 3 6 0 0.588391 -0.636807 -0.213621 4 6 0 0.738269 0.743196 -0.051194 5 6 0 2.017178 1.270629 0.215085 6 6 0 3.131404 0.440905 0.293412 7 1 0 -0.783406 -2.214542 0.194722 8 1 0 3.849096 -1.594258 0.154441 9 1 0 1.616659 -2.544763 -0.281703 10 6 0 -0.725287 -1.305699 -0.450280 11 6 0 -0.361023 1.758566 -0.173569 12 1 0 2.143214 2.343064 0.363248 13 1 0 4.110301 0.864939 0.503242 14 1 0 -0.173656 2.424190 -1.046844 15 8 0 -1.676914 1.284781 -0.424652 16 16 0 -2.210582 -0.324185 -0.167811 17 1 0 -0.440537 2.372640 0.749878 18 1 0 -0.762779 -1.696694 -1.489650 19 8 0 -2.668559 -0.528315 1.183630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1761587 0.7031972 0.5748552 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 340.1278092015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004940 -0.000423 0.003552 Ang= -0.70 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) = -0.719266547101E-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 0.000476021 -0.001434679 -0.000051374 2 6 -0.001190861 -0.001415754 -0.000570683 3 6 0.006331036 0.000365282 -0.000985666 4 6 -0.001629133 0.002523170 0.001472820 5 6 -0.001460232 -0.000375305 -0.000084040 6 6 -0.001039497 0.001163432 -0.000219661 7 1 0.000949226 0.000779380 0.000169404 8 1 -0.000879259 -0.000481068 0.000029646 9 1 0.000673731 0.000009868 0.000032053 10 6 -0.007551471 -0.006717849 -0.000495137 11 6 0.003577502 0.000096060 -0.003571291 12 1 0.000451253 0.000547656 0.000132377 13 1 -0.000787551 -0.000499832 0.000105019 14 1 -0.000280167 0.000657382 -0.000292087 15 8 0.008303542 -0.014724640 -0.000629302 16 16 -0.002912786 0.019110461 0.019985829 17 1 -0.000655088 -0.000163860 -0.000209075 18 1 0.000199840 0.002105421 0.000175870 19 8 -0.002576105 -0.001545123 -0.014994705 ------------------------------------------------------------------- Cartesian Forces: Max 0.019985829 RMS 0.005120114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016139535 RMS 0.002518481 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.79D-03 DEPred=-3.03D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.9384D+00 7.8118D-01 Trust test= 1.25D+00 RLast= 2.60D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01713 0.01820 0.01829 0.02013 0.02016 Eigenvalues --- 0.02120 0.02151 0.02190 0.02285 0.02312 Eigenvalues --- 0.04060 0.05396 0.06585 0.07860 0.08109 Eigenvalues --- 0.09495 0.11844 0.12698 0.12806 0.13533 Eigenvalues --- 0.15998 0.16000 0.16011 0.16121 0.18117 Eigenvalues --- 0.21999 0.22284 0.22766 0.23130 0.24264 Eigenvalues --- 0.24710 0.33650 0.33677 0.33685 0.33764 Eigenvalues --- 0.37065 0.37156 0.37235 0.37241 0.39564 Eigenvalues --- 0.39793 0.39904 0.41682 0.42639 0.45675 Eigenvalues --- 0.48464 0.48933 0.53858 0.57178 1.11921 Eigenvalues --- 3.14861 RFO step: Lambda=-1.55089378D-03 EMin= 1.71266599D-02 Quartic linear search produced a step of 0.37032. Iteration 1 RMS(Cart)= 0.02099064 RMS(Int)= 0.00061287 Iteration 2 RMS(Cart)= 0.00055252 RMS(Int)= 0.00031320 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 0.00150 -0.00574 0.00622 0.00048 2.62958 R2 2.64396 0.00209 -0.00039 0.00690 0.00652 2.65048 R3 2.05515 0.00085 -0.00073 0.00356 0.00283 2.05798 R4 2.66306 0.00235 0.00045 0.00895 0.00940 2.67245 R5 2.05712 0.00033 -0.00147 0.00183 0.00036 2.05748 R6 2.64106 0.00125 -0.00200 0.00889 0.00679 2.64785 R7 2.82144 -0.00303 -0.01228 -0.00124 -0.01360 2.80784 R8 2.66223 0.00176 -0.00143 0.00733 0.00591 2.66814 R9 2.83736 -0.00005 -0.00863 0.00531 -0.00334 2.83402 R10 2.62942 0.00134 -0.00550 0.00573 0.00023 2.62965 R11 2.05968 0.00024 -0.00204 0.00167 -0.00037 2.05931 R12 2.05457 0.00078 -0.00093 0.00336 0.00243 2.05700 R13 2.10889 -0.00040 -0.00444 0.00124 -0.00320 2.10569 R14 3.40636 0.00502 0.01237 0.00607 0.01842 3.42478 R15 2.09970 -0.00052 -0.00571 0.00120 -0.00451 2.09519 R16 2.10496 0.00011 0.00012 0.00098 0.00110 2.10607 R17 2.68520 -0.00065 -0.00720 0.00004 -0.00708 2.67811 R18 2.10105 0.00026 0.00036 0.00142 0.00178 2.10283 R19 3.23995 -0.01614 -0.00035 -0.01702 -0.01725 3.22270 R20 2.72396 0.01417 0.00777 0.00455 0.01232 2.73628 A1 2.09092 -0.00007 0.00185 -0.00051 0.00132 2.09225 A2 2.09238 0.00058 -0.00216 0.00503 0.00287 2.09526 A3 2.09987 -0.00051 0.00031 -0.00451 -0.00419 2.09567 A4 2.10828 0.00019 -0.00190 0.00311 0.00118 2.10945 A5 2.08152 0.00052 -0.00015 0.00346 0.00332 2.08483 A6 2.09337 -0.00070 0.00209 -0.00657 -0.00448 2.08890 A7 2.08499 -0.00040 -0.00089 -0.00375 -0.00462 2.08036 A8 2.03883 0.00130 -0.00053 0.00269 0.00221 2.04104 A9 2.15934 -0.00091 0.00152 0.00102 0.00217 2.16151 A10 2.08173 0.00031 0.00256 0.00036 0.00290 2.08464 A11 2.18922 -0.00224 -0.00748 -0.00611 -0.01397 2.17525 A12 2.01183 0.00195 0.00540 0.00603 0.01144 2.02327 A13 2.11103 0.00012 -0.00286 0.00209 -0.00078 2.11025 A14 2.09329 -0.00075 0.00126 -0.00631 -0.00505 2.08825 A15 2.07886 0.00063 0.00161 0.00422 0.00583 2.08469 A16 2.08902 -0.00013 0.00132 -0.00120 0.00011 2.08913 A17 2.10060 -0.00045 0.00040 -0.00389 -0.00349 2.09711 A18 2.09357 0.00058 -0.00172 0.00509 0.00338 2.09695 A19 1.89554 0.00044 -0.00465 0.00440 0.00000 1.89554 A20 2.04454 -0.00010 0.01125 -0.00363 0.00784 2.05238 A21 1.91305 0.00113 0.01805 0.00715 0.02511 1.93816 A22 1.88595 -0.00033 -0.00270 -0.00830 -0.01124 1.87470 A23 1.82587 0.00055 0.00569 0.00694 0.01200 1.83787 A24 1.88640 -0.00162 -0.02810 -0.00550 -0.03373 1.85267 A25 1.92287 -0.00004 0.00704 -0.00173 0.00517 1.92804 A26 2.05662 0.00115 -0.00135 0.00166 0.00023 2.05685 A27 1.93710 -0.00075 -0.00409 -0.00108 -0.00501 1.93209 A28 1.78901 -0.00021 -0.00766 -0.00131 -0.00859 1.78042 A29 1.91042 -0.00020 0.00220 -0.00529 -0.00307 1.90736 A30 1.83868 0.00004 0.00384 0.00740 0.01094 1.84962 A31 2.18302 0.00211 0.01478 -0.00398 0.01025 2.19327 A32 1.80394 0.00033 -0.02511 0.00098 -0.02420 1.77974 A33 1.90880 -0.00586 -0.00579 -0.03716 -0.04292 1.86588 A34 1.95222 0.00001 0.01636 -0.00560 0.00890 1.96112 D1 0.00417 0.00003 0.00487 0.00023 0.00509 0.00926 D2 -3.13048 -0.00016 0.00054 -0.00026 0.00015 -3.13033 D3 3.13977 0.00014 0.00469 0.00162 0.00636 -3.13706 D4 0.00512 -0.00005 0.00036 0.00113 0.00142 0.00654 D5 -0.01447 0.00014 -0.00005 0.00199 0.00201 -0.01246 D6 3.12535 0.00009 -0.00274 0.00423 0.00150 3.12685 D7 3.13315 0.00003 0.00014 0.00056 0.00071 3.13386 D8 -0.01022 -0.00001 -0.00255 0.00280 0.00021 -0.01001 D9 0.01870 -0.00028 -0.00592 -0.00325 -0.00919 0.00951 D10 -3.11512 -0.00027 0.00627 0.00093 0.00681 -3.10831 D11 -3.12989 -0.00009 -0.00158 -0.00271 -0.00420 -3.13409 D12 0.01948 -0.00008 0.01060 0.00147 0.01179 0.03127 D13 -0.03080 0.00035 0.00201 0.00397 0.00606 -0.02474 D14 3.07893 0.00085 0.01458 0.01510 0.02944 3.10837 D15 3.10245 0.00035 -0.01103 -0.00050 -0.01111 3.09134 D16 -0.07101 0.00085 0.00154 0.01062 0.01227 -0.05874 D17 0.76274 0.00080 -0.01896 0.00353 -0.01539 0.74734 D18 2.90413 0.00065 -0.01815 -0.00661 -0.02477 2.87936 D19 -1.22238 -0.00068 -0.03250 -0.01080 -0.04328 -1.26565 D20 -2.37071 0.00080 -0.00624 0.00792 0.00145 -2.36926 D21 -0.22933 0.00065 -0.00544 -0.00222 -0.00792 -0.23725 D22 1.92736 -0.00067 -0.01979 -0.00641 -0.02643 1.90092 D23 0.02083 -0.00018 0.00279 -0.00171 0.00101 0.02184 D24 -3.12045 -0.00007 0.00420 -0.00344 0.00080 -3.11966 D25 -3.09205 -0.00056 -0.00807 -0.01152 -0.01994 -3.11199 D26 0.04984 -0.00044 -0.00665 -0.01325 -0.02015 0.02970 D27 -1.99823 -0.00057 -0.00168 -0.02447 -0.02580 -2.02403 D28 0.04472 -0.00010 -0.00720 -0.02642 -0.03296 0.01176 D29 2.16607 0.00021 -0.00650 -0.01592 -0.02207 2.14399 D30 1.11263 -0.00011 0.01037 -0.01383 -0.00328 1.10935 D31 -3.12760 0.00036 0.00485 -0.01577 -0.01044 -3.13804 D32 -1.00626 0.00067 0.00555 -0.00527 0.00044 -1.00581 D33 0.00197 -0.00006 -0.00379 -0.00124 -0.00506 -0.00308 D34 -3.13785 -0.00002 -0.00110 -0.00347 -0.00454 3.14079 D35 -3.13992 -0.00017 -0.00519 0.00047 -0.00485 3.13842 D36 0.00344 -0.00013 -0.00250 -0.00176 -0.00433 -0.00089 D37 0.45958 -0.00038 0.00664 0.01080 0.01712 0.47670 D38 -1.62216 0.00219 0.00447 0.03420 0.03767 -1.58448 D39 2.60589 -0.00014 0.00634 0.00722 0.01347 2.61936 D40 0.52415 0.00243 0.00417 0.03063 0.03403 0.55818 D41 -1.71061 -0.00045 -0.00297 0.00851 0.00605 -1.70456 D42 2.49083 0.00211 -0.00514 0.03191 0.02661 2.51744 D43 0.31850 0.00047 0.02036 0.03706 0.05779 0.37629 D44 2.43209 0.00092 0.02274 0.03484 0.05805 2.49014 D45 -1.85267 0.00063 0.02354 0.03121 0.05518 -1.79749 D46 -0.53099 0.00035 -0.01574 -0.02899 -0.04451 -0.57550 D47 1.52056 -0.00636 -0.02866 -0.07487 -0.10423 1.41633 Item Value Threshold Converged? Maximum Force 0.016140 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.121436 0.001800 NO RMS Displacement 0.021039 0.001200 NO Predicted change in Energy=-1.105207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.505494 -1.460731 -0.181149 2 6 0 -5.114258 -1.448772 -0.156095 3 6 0 -4.399587 -0.228695 -0.131094 4 6 0 -5.109604 0.979226 -0.120113 5 6 0 -6.520618 0.955264 -0.164595 6 6 0 -7.214495 -0.250613 -0.193029 7 1 0 -2.615462 -1.091483 -0.891592 8 1 0 -7.042523 -2.408033 -0.195965 9 1 0 -4.570669 -2.392132 -0.157680 10 6 0 -2.916467 -0.316702 -0.149477 11 6 0 -4.478724 2.338108 -0.052877 12 1 0 -7.075553 1.893040 -0.176976 13 1 0 -8.302490 -0.254612 -0.226495 14 1 0 -4.765166 2.854442 0.892333 15 8 0 -3.063961 2.409847 -0.011053 16 16 0 -1.990712 1.192739 -0.535554 17 1 0 -4.791403 2.960330 -0.920825 18 1 0 -2.526836 -0.676956 0.824013 19 8 0 -1.795142 1.211457 -1.970141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391513 0.000000 3 C 2.440340 1.414201 0.000000 4 C 2.811695 2.428269 1.401184 0.000000 5 C 2.416100 2.785195 2.429332 1.411918 0.000000 6 C 1.402573 2.418252 2.815674 2.438932 1.391551 7 H 3.971577 2.629181 2.122702 3.332231 4.468550 8 H 1.089036 2.154061 3.426197 3.900698 3.403694 9 H 2.147465 1.088769 2.170353 3.414369 3.873940 10 C 3.767084 2.472228 1.485843 2.547576 3.822045 11 C 4.307602 3.841226 2.569214 1.499697 2.468617 12 H 3.401877 3.874896 3.415356 2.168696 1.089738 13 H 2.164711 3.405261 3.904154 3.424645 2.154693 14 H 4.775125 4.442827 3.269064 2.158730 2.793847 15 O 5.182129 4.371921 2.959765 2.498645 3.753380 16 S 5.248787 4.108297 2.826083 3.153675 4.551269 17 H 4.799063 4.486560 3.308636 2.160362 2.753608 18 H 4.177843 2.872466 2.149504 3.210141 4.426261 19 O 5.703376 4.624295 3.498466 3.802919 5.065150 6 7 8 9 10 6 C 0.000000 7 H 4.727172 0.000000 8 H 2.164265 4.670767 0.000000 9 H 3.402524 2.460315 2.472201 0.000000 10 C 4.298757 1.114282 4.626031 2.654027 0.000000 11 C 3.769027 3.992153 5.396239 4.732294 3.081882 12 H 2.148211 5.413914 4.301241 4.963619 4.709747 13 H 1.088517 5.786622 2.495129 4.301188 5.386932 14 H 4.101047 4.834660 5.836470 5.354147 3.815653 15 O 4.933365 3.638106 6.251009 5.034945 2.734042 16 S 5.430331 2.394733 6.213024 4.432862 1.812316 17 H 4.087936 4.599213 5.866198 5.411095 3.853479 18 H 4.815630 1.767198 4.942510 2.843027 1.108728 19 O 5.887713 2.672026 6.616903 4.896368 2.628204 11 12 13 14 15 11 C 0.000000 12 H 2.637614 0.000000 13 H 4.623152 2.473911 0.000000 14 H 1.114483 2.721323 4.840522 0.000000 15 O 1.417197 4.048146 5.881151 1.976833 0.000000 16 S 2.781196 5.145348 6.482969 3.535210 1.705379 17 H 1.112772 2.628643 4.810996 1.816437 2.028489 18 H 3.697218 5.319557 5.885586 4.181574 3.242560 19 O 3.485233 5.618072 6.894580 4.440067 2.623750 16 17 18 19 16 S 0.000000 17 H 3.334169 0.000000 18 H 2.373101 4.626291 0.000000 19 O 1.447977 3.624527 3.450909 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 2.978078 -0.941689 0.103115 2 6 0 1.716675 -1.470615 -0.152635 3 6 0 0.580979 -0.631767 -0.233233 4 6 0 0.738516 0.750134 -0.063388 5 6 0 2.020102 1.273597 0.214166 6 6 0 3.130791 0.439220 0.295416 7 1 0 -0.787323 -2.202706 0.173906 8 1 0 3.844295 -1.599437 0.158195 9 1 0 1.604453 -2.544795 -0.290346 10 6 0 -0.729072 -1.292826 -0.466679 11 6 0 -0.371675 1.753307 -0.164448 12 1 0 2.143006 2.345509 0.367230 13 1 0 4.113262 0.856171 0.509357 14 1 0 -0.195624 2.444499 -1.020795 15 8 0 -1.676266 1.271733 -0.437540 16 16 0 -2.226830 -0.318758 -0.162701 17 1 0 -0.453906 2.344927 0.774426 18 1 0 -0.808191 -1.663081 -1.508758 19 8 0 -2.600864 -0.541374 1.218305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1685623 0.7052542 0.5780618 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 340.3607829650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001696 -0.002126 -0.000218 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) = -0.734144501462E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 0.000412821 0.000526481 0.000088951 2 6 -0.000646365 0.001667391 0.000417798 3 6 -0.001927288 0.000484669 -0.001488881 4 6 -0.001288923 -0.002337731 0.000369732 5 6 0.001496260 -0.001044701 0.000471501 6 6 0.000630564 0.000014115 -0.000061395 7 1 0.001172875 -0.000336758 -0.000091726 8 1 -0.000167457 0.000216872 -0.000099497 9 1 0.000307723 0.000174085 -0.000051123 10 6 0.000543045 -0.003940925 0.001296865 11 6 -0.000246390 0.001069291 -0.003080335 12 1 0.000206654 0.000193382 0.000136478 13 1 0.000105302 -0.000245417 0.000043941 14 1 -0.000729682 0.000511368 -0.000236628 15 8 0.011685398 -0.010975269 0.000049492 16 16 -0.008693263 0.014228450 0.011205747 17 1 0.000076836 -0.000194669 -0.000118036 18 1 -0.001846934 -0.000452122 0.001352979 19 8 -0.001091177 0.000441489 -0.010205864 ------------------------------------------------------------------- Cartesian Forces: Max 0.014228450 RMS 0.003801639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014442562 RMS 0.001964581 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.49D-03 DEPred=-1.11D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.9384D+00 6.1075D-01 Trust test= 1.35D+00 RLast= 2.04D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.01819 0.01861 0.02012 0.02020 Eigenvalues --- 0.02088 0.02125 0.02153 0.02217 0.02291 Eigenvalues --- 0.03397 0.05260 0.06548 0.07849 0.08146 Eigenvalues --- 0.09632 0.12196 0.12699 0.13099 0.14614 Eigenvalues --- 0.16000 0.16000 0.16013 0.16122 0.18034 Eigenvalues --- 0.22000 0.22436 0.22804 0.24237 0.24662 Eigenvalues --- 0.25402 0.33651 0.33685 0.33701 0.33770 Eigenvalues --- 0.37080 0.37234 0.37236 0.37533 0.39494 Eigenvalues --- 0.39807 0.40186 0.42465 0.42789 0.46091 Eigenvalues --- 0.48473 0.48792 0.54911 0.57384 1.03657 Eigenvalues --- 3.07854 RFO step: Lambda=-1.01114671D-03 EMin= 1.35500364D-02 Quartic linear search produced a step of 0.58939. Iteration 1 RMS(Cart)= 0.02279114 RMS(Int)= 0.00063816 Iteration 2 RMS(Cart)= 0.00062019 RMS(Int)= 0.00028604 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00028604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00083 0.00028 -0.00539 -0.00509 2.62449 R2 2.65048 -0.00115 0.00384 -0.00477 -0.00089 2.64958 R3 2.05798 -0.00010 0.00167 -0.00120 0.00047 2.05845 R4 2.67245 -0.00164 0.00554 -0.00600 -0.00048 2.67198 R5 2.05748 0.00000 0.00021 -0.00067 -0.00046 2.05702 R6 2.64785 -0.00201 0.00400 -0.00678 -0.00275 2.64510 R7 2.80784 0.00025 -0.00802 -0.00229 -0.01023 2.79761 R8 2.66814 -0.00186 0.00348 -0.00736 -0.00390 2.66424 R9 2.83402 0.00094 -0.00197 -0.00092 -0.00290 2.83111 R10 2.62965 -0.00072 0.00014 -0.00492 -0.00477 2.62488 R11 2.05931 0.00006 -0.00022 -0.00061 -0.00083 2.05848 R12 2.05700 -0.00011 0.00143 -0.00125 0.00018 2.05718 R13 2.10569 0.00061 -0.00189 0.00010 -0.00179 2.10390 R14 3.42478 0.00397 0.01086 0.00775 0.01861 3.44339 R15 2.09519 0.00069 -0.00266 -0.00006 -0.00271 2.09248 R16 2.10607 0.00022 0.00065 0.00060 0.00125 2.10731 R17 2.67811 0.00156 -0.00417 0.00000 -0.00425 2.67386 R18 2.10283 -0.00004 0.00105 -0.00043 0.00062 2.10346 R19 3.22270 -0.01444 -0.01017 -0.01789 -0.02810 3.19460 R20 2.73628 0.00997 0.00726 0.00572 0.01298 2.74926 A1 2.09225 -0.00031 0.00078 -0.00055 0.00024 2.09249 A2 2.09526 0.00041 0.00169 0.00133 0.00302 2.09827 A3 2.09567 -0.00011 -0.00247 -0.00078 -0.00326 2.09242 A4 2.10945 0.00019 0.00069 0.00091 0.00156 2.11101 A5 2.08483 0.00027 0.00195 0.00139 0.00336 2.08819 A6 2.08890 -0.00046 -0.00264 -0.00230 -0.00492 2.08398 A7 2.08036 0.00009 -0.00273 -0.00102 -0.00374 2.07663 A8 2.04104 0.00053 0.00130 -0.00058 0.00088 2.04193 A9 2.16151 -0.00061 0.00128 0.00166 0.00269 2.16420 A10 2.08464 0.00012 0.00171 0.00127 0.00302 2.08765 A11 2.17525 0.00000 -0.00824 -0.00044 -0.00910 2.16615 A12 2.02327 -0.00012 0.00674 -0.00083 0.00610 2.02937 A13 2.11025 0.00019 -0.00046 0.00015 -0.00036 2.10989 A14 2.08825 -0.00038 -0.00297 -0.00167 -0.00462 2.08362 A15 2.08469 0.00019 0.00344 0.00153 0.00499 2.08968 A16 2.08913 -0.00027 0.00007 -0.00071 -0.00064 2.08849 A17 2.09711 -0.00012 -0.00206 -0.00075 -0.00281 2.09430 A18 2.09695 0.00039 0.00199 0.00146 0.00345 2.10040 A19 1.89554 0.00082 0.00000 0.00233 0.00249 1.89802 A20 2.05238 -0.00260 0.00462 -0.00833 -0.00375 2.04863 A21 1.93816 -0.00031 0.01480 -0.00231 0.01226 1.95043 A22 1.87470 0.00060 -0.00663 -0.00440 -0.01114 1.86356 A23 1.83787 -0.00012 0.00707 0.00342 0.01018 1.84805 A24 1.85267 0.00185 -0.01988 0.01045 -0.00934 1.84334 A25 1.92804 -0.00048 0.00305 -0.00027 0.00276 1.93080 A26 2.05685 0.00028 0.00014 -0.00308 -0.00355 2.05330 A27 1.93209 0.00015 -0.00295 0.00081 -0.00186 1.93023 A28 1.78042 0.00040 -0.00506 0.00014 -0.00447 1.77596 A29 1.90736 -0.00018 -0.00181 -0.00153 -0.00336 1.90400 A30 1.84962 -0.00019 0.00645 0.00394 0.01033 1.85994 A31 2.19327 -0.00049 0.00604 -0.00803 -0.00334 2.18993 A32 1.77974 0.00283 -0.01426 -0.00221 -0.01719 1.76255 A33 1.86588 -0.00123 -0.02530 -0.00636 -0.03193 1.83395 A34 1.96112 -0.00087 0.00525 -0.00522 -0.00147 1.95965 D1 0.00926 -0.00003 0.00300 -0.00193 0.00105 0.01031 D2 -3.13033 -0.00011 0.00009 0.00029 0.00028 -3.13005 D3 -3.13706 0.00001 0.00375 -0.00308 0.00069 -3.13637 D4 0.00654 -0.00007 0.00083 -0.00086 -0.00008 0.00646 D5 -0.01246 0.00012 0.00118 0.00145 0.00267 -0.00978 D6 3.12685 0.00007 0.00088 0.00135 0.00225 3.12910 D7 3.13386 0.00008 0.00042 0.00260 0.00301 3.13688 D8 -0.01001 0.00003 0.00012 0.00250 0.00259 -0.00742 D9 0.00951 -0.00018 -0.00541 0.00025 -0.00517 0.00434 D10 -3.10831 -0.00026 0.00401 -0.00238 0.00137 -3.10694 D11 -3.13409 -0.00010 -0.00248 -0.00197 -0.00439 -3.13848 D12 0.03127 -0.00018 0.00695 -0.00460 0.00215 0.03342 D13 -0.02474 0.00029 0.00357 0.00185 0.00548 -0.01926 D14 3.10837 0.00045 0.01735 0.00196 0.01915 3.12752 D15 3.09134 0.00040 -0.00655 0.00464 -0.00159 3.08975 D16 -0.05874 0.00055 0.00723 0.00475 0.01209 -0.04665 D17 0.74734 0.00082 -0.00907 0.00858 -0.00044 0.74690 D18 2.87936 0.00042 -0.01460 -0.00144 -0.01600 2.86336 D19 -1.26565 0.00065 -0.02551 0.00437 -0.02125 -1.28690 D20 -2.36926 0.00072 0.00085 0.00585 0.00655 -2.36271 D21 -0.23725 0.00032 -0.00467 -0.00417 -0.00900 -0.24625 D22 1.90092 0.00055 -0.01558 0.00164 -0.01425 1.88667 D23 0.02184 -0.00021 0.00059 -0.00234 -0.00181 0.02003 D24 -3.11966 -0.00011 0.00047 -0.00290 -0.00242 -3.12208 D25 -3.11199 -0.00035 -0.01175 -0.00244 -0.01436 -3.12636 D26 0.02970 -0.00025 -0.01187 -0.00300 -0.01498 0.01472 D27 -2.02403 -0.00047 -0.01521 -0.02329 -0.03815 -2.06218 D28 0.01176 -0.00011 -0.01943 -0.02542 -0.04433 -0.03257 D29 2.14399 -0.00002 -0.01301 -0.02172 -0.03452 2.10947 D30 1.10935 -0.00031 -0.00193 -0.02317 -0.02490 1.08445 D31 -3.13804 0.00004 -0.00615 -0.02531 -0.03108 3.11406 D32 -1.00581 0.00014 0.00026 -0.02161 -0.02128 -1.02709 D33 -0.00308 0.00000 -0.00298 0.00070 -0.00228 -0.00536 D34 3.14079 0.00006 -0.00268 0.00080 -0.00184 3.13895 D35 3.13842 -0.00009 -0.00286 0.00126 -0.00166 3.13675 D36 -0.00089 -0.00004 -0.00255 0.00136 -0.00123 -0.00212 D37 0.47670 0.00120 0.01009 0.02177 0.03166 0.50836 D38 -1.58448 0.00137 0.02220 0.03119 0.05273 -1.53175 D39 2.61936 0.00095 0.00794 0.01534 0.02328 2.64265 D40 0.55818 0.00112 0.02006 0.02476 0.04435 0.60253 D41 -1.70456 0.00192 0.00357 0.02207 0.02579 -1.67877 D42 2.51744 0.00209 0.01568 0.03149 0.04686 2.56430 D43 0.37629 0.00107 0.03406 0.05048 0.08486 0.46115 D44 2.49014 0.00093 0.03421 0.04849 0.08303 2.57317 D45 -1.79749 0.00082 0.03252 0.04829 0.08122 -1.71627 D46 -0.57550 -0.00145 -0.02623 -0.04667 -0.07263 -0.64813 D47 1.41633 -0.00169 -0.06143 -0.05742 -0.11906 1.29727 Item Value Threshold Converged? Maximum Force 0.014443 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.163756 0.001800 NO RMS Displacement 0.022902 0.001200 NO Predicted change in Energy=-7.744138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.501163 -1.458382 -0.189512 2 6 0 -5.112720 -1.446606 -0.159334 3 6 0 -4.396440 -0.228080 -0.122043 4 6 0 -5.108348 0.977029 -0.110494 5 6 0 -6.517164 0.954446 -0.159695 6 6 0 -7.210209 -0.248796 -0.195678 7 1 0 -2.613959 -1.084234 -0.883933 8 1 0 -7.041071 -2.404149 -0.213194 9 1 0 -4.566048 -2.387884 -0.165571 10 6 0 -2.918734 -0.316513 -0.137454 11 6 0 -4.468318 2.330432 -0.054389 12 1 0 -7.066764 1.894884 -0.169017 13 1 0 -8.298224 -0.255931 -0.231088 14 1 0 -4.773045 2.870984 0.872158 15 8 0 -3.057009 2.386258 0.030269 16 16 0 -1.992586 1.201281 -0.535995 17 1 0 -4.757304 2.937280 -0.941640 18 1 0 -2.518259 -0.663404 0.834854 19 8 0 -1.881798 1.207111 -1.986604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388821 0.000000 3 C 2.438864 1.413950 0.000000 4 C 2.806672 2.424131 1.399727 0.000000 5 C 2.413065 2.781639 2.428426 1.409855 0.000000 6 C 1.402099 2.415684 2.814808 2.434691 1.389027 7 H 3.966429 2.626816 2.119131 3.327010 4.462706 8 H 1.089282 2.153678 3.426027 3.895938 3.399632 9 H 2.146909 1.088528 2.166891 3.408777 3.870149 10 C 3.760369 2.468028 1.480430 2.543302 3.816350 11 C 4.301841 3.833051 2.560415 1.498161 2.470263 12 H 3.400694 3.870909 3.411717 2.163625 1.089299 13 H 2.162648 3.401513 3.903407 3.421994 2.154596 14 H 4.780894 4.452071 3.276349 2.159884 2.789228 15 O 5.166407 4.353475 2.941434 2.492736 3.749513 16 S 5.246058 4.109551 2.827179 3.152668 4.546904 17 H 4.788381 4.467301 3.289600 2.157920 2.764087 18 H 4.188657 2.886701 2.152376 3.208312 4.426941 19 O 5.627871 4.562892 3.443804 3.739432 4.988792 6 7 8 9 10 6 C 0.000000 7 H 4.721987 0.000000 8 H 2.162050 4.668124 0.000000 9 H 3.401204 2.454831 2.475534 0.000000 10 C 4.292403 1.113335 4.621430 2.646698 0.000000 11 C 3.767008 3.973253 5.390783 4.720637 3.068293 12 H 2.148640 5.404972 4.299337 4.959405 4.700790 13 H 1.088615 5.781277 2.489096 4.298681 5.380645 14 H 4.100374 4.836244 5.843711 5.364272 3.823338 15 O 4.923783 3.616127 6.235385 5.010787 2.711498 16 S 5.426060 2.393897 6.212127 4.431932 1.822164 17 H 4.089534 4.557394 5.854664 5.384815 3.822855 18 H 4.821648 1.772142 4.958268 2.857992 1.107293 19 O 5.806810 2.646169 6.542498 4.842040 2.610751 11 12 13 14 15 11 C 0.000000 12 H 2.637189 0.000000 13 H 4.624789 2.479184 0.000000 14 H 1.115143 2.701475 4.839591 0.000000 15 O 1.414948 4.044663 5.875356 1.971932 0.000000 16 S 2.763363 5.134496 6.479005 3.535782 1.690509 17 H 1.113101 2.648989 4.820746 1.815078 2.034512 18 H 3.681920 5.314273 5.891542 4.192535 3.199695 19 O 3.418389 5.537194 6.811229 4.393210 2.615202 16 17 18 19 16 S 0.000000 17 H 3.289667 0.000000 18 H 2.373312 4.597193 0.000000 19 O 1.454845 3.514821 3.444493 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 2.970606 -0.932250 0.102726 2 6 0 1.713933 -1.463858 -0.156101 3 6 0 0.575498 -0.629875 -0.243803 4 6 0 0.730922 0.750365 -0.070558 5 6 0 2.007958 1.277893 0.209772 6 6 0 3.119334 0.448868 0.293187 7 1 0 -0.786962 -2.200909 0.163961 8 1 0 3.840384 -1.585239 0.162960 9 1 0 1.601379 -2.537911 -0.292607 10 6 0 -0.727053 -1.293316 -0.478067 11 6 0 -0.390957 1.739535 -0.156690 12 1 0 2.121493 2.350506 0.362035 13 1 0 4.101720 0.865976 0.507707 14 1 0 -0.215483 2.461088 -0.988624 15 8 0 -1.679185 1.245505 -0.470502 16 16 0 -2.233249 -0.320108 -0.154764 17 1 0 -0.490863 2.302383 0.798409 18 1 0 -0.822691 -1.652945 -1.520956 19 8 0 -2.523118 -0.528678 1.255572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1706627 0.7108035 0.5846498 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 341.0461645591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001475 -0.002060 -0.001643 Ang= 0.35 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) = -0.745190549262E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.001439351 -0.000702333 0.000057779 2 6 0.001354989 0.000360947 0.000842003 3 6 -0.004136447 -0.000252214 -0.001623646 4 6 0.000715966 -0.001854535 0.000008667 5 6 0.000805301 0.001251368 0.000725888 6 6 -0.001332681 -0.000913820 -0.000074077 7 1 0.001234745 -0.001060981 0.000046567 8 1 0.000051741 0.000062734 -0.000097945 9 1 0.000149934 -0.000325106 -0.000047318 10 6 0.006970912 -0.001547169 0.001861919 11 6 -0.003026709 0.002942765 -0.002508174 12 1 -0.000431042 0.000293412 0.000065237 13 1 0.000046035 0.000024232 -0.000000765 14 1 -0.000694945 0.000451464 -0.000287909 15 8 0.011913459 -0.006449821 0.001672885 16 16 -0.010539048 0.007561999 0.003617531 17 1 0.000544598 -0.000221273 -0.000192666 18 1 -0.002523543 -0.001485277 0.001675829 19 8 0.000336085 0.001863608 -0.005741804 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913459 RMS 0.003057254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009657617 RMS 0.001640871 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= -1.10D-03 DEPred=-7.74D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.9384D+00 7.4601D-01 Trust test= 1.43D+00 RLast= 2.49D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.01819 0.01875 0.01984 0.02026 Eigenvalues --- 0.02030 0.02125 0.02154 0.02209 0.02293 Eigenvalues --- 0.03227 0.05278 0.06568 0.07844 0.08150 Eigenvalues --- 0.09314 0.12197 0.12678 0.13113 0.15574 Eigenvalues --- 0.16000 0.16007 0.16019 0.16125 0.19177 Eigenvalues --- 0.22000 0.22423 0.22847 0.24220 0.24675 Eigenvalues --- 0.28930 0.33651 0.33685 0.33745 0.33782 Eigenvalues --- 0.37097 0.37235 0.37236 0.37631 0.39616 Eigenvalues --- 0.39801 0.40841 0.42578 0.45162 0.46309 Eigenvalues --- 0.48471 0.52458 0.57083 0.58111 0.90595 Eigenvalues --- 3.04035 RFO step: Lambda=-8.97480849D-04 EMin= 7.77380454D-03 Quartic linear search produced a step of 0.81425. Iteration 1 RMS(Cart)= 0.02980964 RMS(Int)= 0.00109605 Iteration 2 RMS(Cart)= 0.00109706 RMS(Int)= 0.00048933 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00048933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62449 0.00163 -0.00414 0.00412 0.00005 2.62454 R2 2.64958 0.00052 -0.00073 0.00455 0.00393 2.65351 R3 2.05845 -0.00008 0.00038 0.00053 0.00091 2.05935 R4 2.67198 0.00016 -0.00039 0.00389 0.00347 2.67544 R5 2.05702 0.00036 -0.00037 0.00129 0.00092 2.05794 R6 2.64510 0.00081 -0.00224 0.00601 0.00393 2.64903 R7 2.79761 0.00393 -0.00833 0.00556 -0.00239 2.79522 R8 2.66424 0.00065 -0.00317 0.00463 0.00139 2.66563 R9 2.83111 0.00264 -0.00236 0.00342 0.00096 2.83207 R10 2.62488 0.00170 -0.00388 0.00404 0.00019 2.62507 R11 2.05848 0.00047 -0.00068 0.00136 0.00068 2.05916 R12 2.05718 -0.00005 0.00015 0.00050 0.00065 2.05783 R13 2.10390 0.00104 -0.00146 0.00008 -0.00137 2.10253 R14 3.44339 0.00238 0.01515 0.00571 0.02094 3.46434 R15 2.09248 0.00102 -0.00221 -0.00072 -0.00293 2.08955 R16 2.10731 0.00017 0.00102 0.00012 0.00114 2.10845 R17 2.67386 0.00358 -0.00346 0.00405 0.00018 2.67405 R18 2.10346 -0.00011 0.00051 -0.00038 0.00013 2.10358 R19 3.19460 -0.00966 -0.02288 -0.01475 -0.03786 3.15674 R20 2.74926 0.00576 0.01057 0.00485 0.01542 2.76467 A1 2.09249 -0.00019 0.00020 0.00023 0.00049 2.09298 A2 2.09827 0.00008 0.00246 -0.00024 0.00218 2.10045 A3 2.09242 0.00011 -0.00265 0.00001 -0.00268 2.08974 A4 2.11101 0.00007 0.00127 0.00004 0.00123 2.11224 A5 2.08819 -0.00007 0.00274 -0.00027 0.00250 2.09070 A6 2.08398 0.00000 -0.00400 0.00023 -0.00373 2.08025 A7 2.07663 0.00034 -0.00304 -0.00013 -0.00323 2.07340 A8 2.04193 0.00043 0.00072 0.00099 0.00208 2.04401 A9 2.16420 -0.00077 0.00219 -0.00068 0.00118 2.16537 A10 2.08765 -0.00024 0.00246 -0.00017 0.00246 2.09012 A11 2.16615 0.00104 -0.00741 0.00066 -0.00763 2.15852 A12 2.02937 -0.00080 0.00497 -0.00049 0.00509 2.03447 A13 2.10989 0.00014 -0.00030 -0.00014 -0.00058 2.10930 A14 2.08362 0.00016 -0.00376 0.00119 -0.00250 2.08113 A15 2.08968 -0.00030 0.00406 -0.00106 0.00308 2.09276 A16 2.08849 -0.00013 -0.00052 0.00017 -0.00032 2.08817 A17 2.09430 0.00009 -0.00229 0.00015 -0.00215 2.09214 A18 2.10040 0.00004 0.00281 -0.00031 0.00248 2.10287 A19 1.89802 0.00091 0.00202 0.00439 0.00652 1.90454 A20 2.04863 -0.00358 -0.00305 -0.00983 -0.01327 2.03536 A21 1.95043 -0.00083 0.00999 -0.00485 0.00499 1.95542 A22 1.86356 0.00115 -0.00907 -0.00063 -0.00957 1.85399 A23 1.84805 -0.00050 0.00829 0.00134 0.00948 1.85754 A24 1.84334 0.00318 -0.00760 0.01070 0.00320 1.84653 A25 1.93080 -0.00041 0.00224 0.00108 0.00367 1.93447 A26 2.05330 -0.00069 -0.00289 -0.00666 -0.01139 2.04191 A27 1.93023 0.00076 -0.00152 0.00244 0.00142 1.93165 A28 1.77596 0.00061 -0.00364 0.00041 -0.00236 1.77359 A29 1.90400 -0.00016 -0.00273 -0.00019 -0.00303 1.90097 A30 1.85994 -0.00013 0.00841 0.00302 0.01175 1.87170 A31 2.18993 -0.00160 -0.00272 -0.00955 -0.01545 2.17448 A32 1.76255 0.00427 -0.01400 0.00061 -0.01539 1.74716 A33 1.83395 0.00225 -0.02600 0.00309 -0.02310 1.81085 A34 1.95965 -0.00092 -0.00119 -0.00398 -0.00597 1.95368 D1 0.01031 -0.00005 0.00085 -0.00184 -0.00101 0.00930 D2 -3.13005 -0.00006 0.00023 -0.00156 -0.00144 -3.13149 D3 -3.13637 -0.00004 0.00056 -0.00132 -0.00073 -3.13710 D4 0.00646 -0.00005 -0.00007 -0.00104 -0.00116 0.00530 D5 -0.00978 0.00006 0.00218 -0.00025 0.00199 -0.00779 D6 3.12910 0.00004 0.00183 0.00113 0.00299 3.13209 D7 3.13688 0.00005 0.00245 -0.00076 0.00170 3.13858 D8 -0.00742 0.00003 0.00211 0.00062 0.00270 -0.00473 D9 0.00434 -0.00005 -0.00421 0.00270 -0.00157 0.00277 D10 -3.10694 -0.00016 0.00112 -0.00353 -0.00271 -3.10965 D11 -3.13848 -0.00004 -0.00358 0.00242 -0.00114 -3.13962 D12 0.03342 -0.00015 0.00175 -0.00382 -0.00227 0.03115 D13 -0.01926 0.00015 0.00446 -0.00149 0.00311 -0.01616 D14 3.12752 0.00011 0.01559 -0.00335 0.01232 3.13985 D15 3.08975 0.00029 -0.00129 0.00525 0.00434 3.09409 D16 -0.04665 0.00024 0.00984 0.00339 0.01355 -0.03309 D17 0.74690 0.00058 -0.00036 0.00883 0.00865 0.75555 D18 2.86336 0.00031 -0.01303 0.00457 -0.00815 2.85521 D19 -1.28690 0.00112 -0.01730 0.00730 -0.01004 -1.29694 D20 -2.36271 0.00045 0.00533 0.00224 0.00753 -2.35518 D21 -0.24625 0.00017 -0.00733 -0.00203 -0.00927 -0.25552 D22 1.88667 0.00099 -0.01161 0.00070 -0.01116 1.87551 D23 0.02003 -0.00015 -0.00147 -0.00056 -0.00215 0.01788 D24 -3.12208 -0.00010 -0.00197 -0.00115 -0.00313 -3.12521 D25 -3.12636 -0.00010 -0.01170 0.00116 -0.01076 -3.13712 D26 0.01472 -0.00005 -0.01220 0.00058 -0.01175 0.00297 D27 -2.06218 -0.00027 -0.03106 -0.02354 -0.05419 -2.11637 D28 -0.03257 -0.00024 -0.03609 -0.02669 -0.06218 -0.09475 D29 2.10947 -0.00029 -0.02811 -0.02565 -0.05377 2.05570 D30 1.08445 -0.00031 -0.02028 -0.02535 -0.04524 1.03921 D31 3.11406 -0.00029 -0.02531 -0.02849 -0.05323 3.06083 D32 -1.02709 -0.00034 -0.01732 -0.02745 -0.04482 -1.07191 D33 -0.00536 0.00004 -0.00185 0.00145 -0.00041 -0.00577 D34 3.13895 0.00006 -0.00150 0.00006 -0.00140 3.13755 D35 3.13675 -0.00001 -0.00135 0.00203 0.00059 3.13734 D36 -0.00212 0.00001 -0.00100 0.00064 -0.00041 -0.00253 D37 0.50836 0.00209 0.02578 0.02227 0.04767 0.55603 D38 -1.53175 0.00058 0.04294 0.02529 0.06772 -1.46403 D39 2.64265 0.00176 0.01896 0.02083 0.03979 2.68243 D40 0.60253 0.00026 0.03611 0.02385 0.05984 0.66237 D41 -1.67877 0.00309 0.02100 0.02680 0.04778 -1.63099 D42 2.56430 0.00158 0.03815 0.02981 0.06783 2.63213 D43 0.46115 0.00138 0.06910 0.05388 0.12294 0.58409 D44 2.57317 0.00093 0.06761 0.05183 0.11955 2.69272 D45 -1.71627 0.00097 0.06613 0.05289 0.11947 -1.59680 D46 -0.64813 -0.00281 -0.05914 -0.05090 -0.10948 -0.75761 D47 1.29727 0.00163 -0.09694 -0.04853 -0.14552 1.15175 Item Value Threshold Converged? Maximum Force 0.009658 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.201131 0.001800 NO RMS Displacement 0.030123 0.001200 NO Predicted change in Energy=-7.920480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.499964 -1.458879 -0.194753 2 6 0 -5.111539 -1.449553 -0.161748 3 6 0 -4.390861 -0.231685 -0.118559 4 6 0 -5.104194 0.974986 -0.106085 5 6 0 -6.513757 0.955501 -0.156265 6 6 0 -7.208639 -0.246653 -0.196777 7 1 0 -2.599971 -1.079468 -0.878848 8 1 0 -7.043695 -2.402861 -0.223651 9 1 0 -4.563845 -2.390785 -0.169785 10 6 0 -2.914443 -0.321352 -0.127673 11 6 0 -4.453771 2.324339 -0.059198 12 1 0 -7.059250 1.898774 -0.161678 13 1 0 -8.297009 -0.254748 -0.231632 14 1 0 -4.789123 2.895583 0.838636 15 8 0 -3.047241 2.354396 0.092861 16 16 0 -2.000809 1.214519 -0.536538 17 1 0 -4.699462 2.911034 -0.972744 18 1 0 -2.513356 -0.660221 0.845446 19 8 0 -1.988233 1.232799 -1.999372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388849 0.000000 3 C 2.441336 1.415784 0.000000 4 C 2.807086 2.425189 1.401804 0.000000 5 C 2.414726 2.783979 2.432596 1.410591 0.000000 6 C 1.404178 2.417856 2.818903 2.435018 1.389128 7 H 3.977673 2.638024 2.122278 3.330027 4.470006 8 H 1.089762 2.155425 3.429661 3.896837 3.400585 9 H 2.148867 1.089014 2.166624 3.409465 3.872980 10 C 3.762237 2.470067 1.479167 2.544792 3.819193 11 C 4.303257 3.832159 2.557488 1.498668 2.475214 12 H 3.404075 3.873613 3.414823 2.163035 1.089658 13 H 2.163484 3.402891 3.907852 3.423751 2.156472 14 H 4.791264 4.470451 3.294639 2.163438 2.779948 15 O 5.152192 4.335456 2.921956 2.484634 3.746426 16 S 5.244642 4.112711 2.824635 3.142239 4.536342 17 H 4.789908 4.454464 3.271323 2.159442 2.789698 18 H 4.196774 2.896211 2.153596 3.208076 4.429130 19 O 5.554952 4.508538 3.384493 3.655163 4.894314 6 7 8 9 10 6 C 0.000000 7 H 4.732718 0.000000 8 H 2.162675 4.682663 0.000000 9 H 3.404844 2.465588 2.480464 0.000000 10 C 4.295402 1.112608 4.625215 2.646669 0.000000 11 C 3.770707 3.961604 5.392697 4.717706 3.061683 12 H 2.150908 5.410123 4.302110 4.962603 4.702079 13 H 1.088958 5.792693 2.487017 4.301511 5.383982 14 H 4.098754 4.852131 5.855345 5.386405 3.846668 15 O 4.915951 3.596623 6.221199 4.988569 2.688103 16 S 5.419590 2.395527 6.214020 4.438680 1.833247 17 H 4.107199 4.510077 5.856113 5.363994 3.787976 18 H 4.827313 1.776643 4.970285 2.868807 1.105741 19 O 5.717584 2.641283 6.475254 4.807445 2.603172 11 12 13 14 15 11 C 0.000000 12 H 2.641994 0.000000 13 H 4.631620 2.484873 0.000000 14 H 1.115745 2.673525 4.834803 0.000000 15 O 1.415045 4.045813 5.871370 1.970588 0.000000 16 S 2.734333 5.118257 6.472546 3.534371 1.670474 17 H 1.113168 2.692787 4.849100 1.813664 2.043330 18 H 3.673035 5.312994 5.897046 4.221718 3.152670 19 O 3.321839 5.434691 6.718509 4.320201 2.599408 16 17 18 19 16 S 0.000000 17 H 3.217324 0.000000 18 H 2.384792 4.564946 0.000000 19 O 1.463003 3.349807 3.457205 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 2.970139 -0.914154 0.101984 2 6 0 1.718304 -1.457807 -0.155412 3 6 0 0.570049 -0.634627 -0.246668 4 6 0 0.715798 0.749031 -0.075488 5 6 0 1.988749 1.289896 0.201689 6 6 0 3.107577 0.470980 0.287001 7 1 0 -0.789434 -2.211709 0.164043 8 1 0 3.847323 -1.557627 0.165792 9 1 0 1.612695 -2.533401 -0.289187 10 6 0 -0.725462 -1.308432 -0.482406 11 6 0 -0.423023 1.720265 -0.151609 12 1 0 2.089848 2.364879 0.348472 13 1 0 4.088076 0.895373 0.497576 14 1 0 -0.244583 2.479352 -0.949627 15 8 0 -1.684869 1.202215 -0.528066 16 16 0 -2.235800 -0.326763 -0.141820 17 1 0 -0.558383 2.244256 0.821146 18 1 0 -0.825296 -1.662437 -1.525179 19 8 0 -2.437660 -0.487389 1.298259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1718676 0.7162511 0.5918067 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 341.6240313565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005235 -0.002256 -0.002872 Ang= 0.73 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) = -0.755848535044E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 -0.001810430 0.000695415 0.000053684 2 6 0.001988440 0.001359556 0.000997416 3 6 -0.007121838 -0.000386464 -0.001524231 4 6 0.001381972 -0.003337999 -0.000262683 5 6 0.001728321 0.001093531 0.000867479 6 6 -0.000269182 -0.001914194 0.000022662 7 1 0.000814380 -0.001407251 0.000501037 8 1 0.000401455 0.000282757 -0.000078522 9 1 -0.000220215 -0.000176048 -0.000073365 10 6 0.009729884 0.001117411 0.001205673 11 6 -0.005435431 0.003559649 -0.001844716 12 1 -0.000482086 -0.000093604 -0.000013850 13 1 0.000380595 0.000204663 -0.000046613 14 1 -0.000427974 0.000190132 -0.000518685 15 8 0.008720543 -0.000521011 0.004111796 16 16 -0.009444500 -0.001185540 -0.004257352 17 1 0.000873478 -0.000496501 -0.000158907 18 1 -0.002533470 -0.001755970 0.001616164 19 8 0.001726057 0.002771465 -0.000596986 ------------------------------------------------------------------- Cartesian Forces: Max 0.009729884 RMS 0.002837113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004807962 RMS 0.001419573 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 7 8 9 DE= -1.07D-03 DEPred=-7.92D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.9384D+00 1.0290D+00 Trust test= 1.35D+00 RLast= 3.43D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01819 0.01868 0.01978 0.02027 Eigenvalues --- 0.02031 0.02126 0.02155 0.02208 0.02294 Eigenvalues --- 0.03241 0.05408 0.06680 0.07850 0.08145 Eigenvalues --- 0.09252 0.12107 0.12616 0.13054 0.15526 Eigenvalues --- 0.16000 0.16008 0.16013 0.16123 0.19612 Eigenvalues --- 0.22000 0.22302 0.22781 0.24215 0.24676 Eigenvalues --- 0.30111 0.33651 0.33685 0.33739 0.33837 Eigenvalues --- 0.37123 0.37235 0.37236 0.37629 0.39607 Eigenvalues --- 0.39806 0.40869 0.42662 0.45866 0.46418 Eigenvalues --- 0.48474 0.55000 0.57036 0.60569 0.86616 Eigenvalues --- 3.04417 RFO step: Lambda=-6.56908384D-04 EMin= 5.47740408D-03 Quartic linear search produced a step of 0.61044. Iteration 1 RMS(Cart)= 0.02702981 RMS(Int)= 0.00102055 Iteration 2 RMS(Cart)= 0.00093309 RMS(Int)= 0.00052947 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00052946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62454 0.00066 0.00003 -0.00085 -0.00073 2.62382 R2 2.65351 -0.00137 0.00240 -0.00436 -0.00183 2.65168 R3 2.05935 -0.00044 0.00055 -0.00101 -0.00046 2.05889 R4 2.67544 -0.00146 0.00212 -0.00452 -0.00244 2.67301 R5 2.05794 0.00004 0.00056 -0.00049 0.00007 2.05800 R6 2.64903 -0.00036 0.00240 -0.00368 -0.00107 2.64795 R7 2.79522 0.00476 -0.00146 0.00365 0.00272 2.79794 R8 2.66563 -0.00064 0.00085 -0.00339 -0.00262 2.66301 R9 2.83207 0.00260 0.00058 0.00180 0.00223 2.83430 R10 2.62507 0.00081 0.00012 -0.00061 -0.00046 2.62461 R11 2.05916 0.00016 0.00041 -0.00039 0.00003 2.05918 R12 2.05783 -0.00038 0.00040 -0.00092 -0.00052 2.05731 R13 2.10253 0.00085 -0.00084 -0.00051 -0.00135 2.10118 R14 3.46434 -0.00014 0.01278 0.00108 0.01401 3.47835 R15 2.08955 0.00104 -0.00179 -0.00003 -0.00182 2.08772 R16 2.10845 -0.00019 0.00069 -0.00112 -0.00043 2.10802 R17 2.67405 0.00448 0.00011 0.00537 0.00494 2.67899 R18 2.10358 -0.00032 0.00008 -0.00109 -0.00102 2.10256 R19 3.15674 -0.00229 -0.02311 -0.00575 -0.02918 3.12756 R20 2.76467 0.00065 0.00941 0.00175 0.01117 2.77584 A1 2.09298 -0.00020 0.00030 -0.00065 -0.00027 2.09272 A2 2.10045 -0.00011 0.00133 -0.00028 0.00101 2.10147 A3 2.08974 0.00031 -0.00163 0.00093 -0.00075 2.08899 A4 2.11224 0.00004 0.00075 -0.00003 0.00064 2.11288 A5 2.09070 -0.00031 0.00153 -0.00082 0.00075 2.09144 A6 2.08025 0.00027 -0.00228 0.00085 -0.00139 2.07885 A7 2.07340 0.00058 -0.00197 0.00148 -0.00059 2.07281 A8 2.04401 -0.00035 0.00127 -0.00102 0.00062 2.04464 A9 2.16537 -0.00022 0.00072 -0.00030 0.00012 2.16550 A10 2.09012 -0.00054 0.00150 -0.00128 0.00045 2.09057 A11 2.15852 0.00212 -0.00466 0.00413 -0.00152 2.15700 A12 2.03447 -0.00157 0.00311 -0.00281 0.00103 2.03550 A13 2.10930 0.00022 -0.00036 0.00069 0.00015 2.10945 A14 2.08113 0.00037 -0.00152 0.00102 -0.00041 2.08071 A15 2.09276 -0.00059 0.00188 -0.00170 0.00026 2.09302 A16 2.08817 -0.00008 -0.00020 -0.00020 -0.00037 2.08780 A17 2.09214 0.00025 -0.00132 0.00065 -0.00068 2.09146 A18 2.10287 -0.00016 0.00151 -0.00045 0.00105 2.10392 A19 1.90454 0.00051 0.00398 0.00241 0.00647 1.91101 A20 2.03536 -0.00332 -0.00810 -0.00796 -0.01651 2.01885 A21 1.95542 -0.00104 0.00305 -0.00738 -0.00427 1.95116 A22 1.85399 0.00148 -0.00584 0.00577 0.00023 1.85421 A23 1.85754 -0.00065 0.00579 -0.00096 0.00475 1.86229 A24 1.84653 0.00333 0.00195 0.00925 0.01112 1.85765 A25 1.93447 -0.00015 0.00224 0.00163 0.00450 1.93897 A26 2.04191 -0.00155 -0.00695 -0.00677 -0.01591 2.02600 A27 1.93165 0.00097 0.00087 0.00135 0.00259 1.93424 A28 1.77359 0.00060 -0.00144 0.00171 0.00108 1.77467 A29 1.90097 -0.00004 -0.00185 0.00179 -0.00021 1.90077 A30 1.87170 0.00019 0.00717 0.00072 0.00848 1.88017 A31 2.17448 -0.00281 -0.00943 -0.01196 -0.02466 2.14982 A32 1.74716 0.00382 -0.00939 0.00195 -0.00987 1.73730 A33 1.81085 0.00481 -0.01410 0.01363 -0.00039 1.81046 A34 1.95368 -0.00044 -0.00365 -0.00290 -0.00642 1.94726 D1 0.00930 -0.00006 -0.00062 -0.00200 -0.00262 0.00668 D2 -3.13149 0.00005 -0.00088 0.00021 -0.00074 -3.13224 D3 -3.13710 -0.00011 -0.00044 -0.00249 -0.00289 -3.13999 D4 0.00530 0.00000 -0.00071 -0.00027 -0.00102 0.00427 D5 -0.00779 -0.00002 0.00122 -0.00046 0.00082 -0.00697 D6 3.13209 -0.00002 0.00183 -0.00056 0.00127 3.13336 D7 3.13858 0.00003 0.00104 0.00003 0.00109 3.13966 D8 -0.00473 0.00003 0.00165 -0.00008 0.00154 -0.00319 D9 0.00277 0.00010 -0.00096 0.00337 0.00231 0.00508 D10 -3.10965 0.00006 -0.00165 -0.00251 -0.00435 -3.11400 D11 -3.13962 -0.00001 -0.00069 0.00117 0.00045 -3.13917 D12 0.03115 -0.00005 -0.00139 -0.00472 -0.00621 0.02494 D13 -0.01616 -0.00005 0.00190 -0.00228 -0.00024 -0.01640 D14 3.13985 -0.00024 0.00752 -0.00509 0.00269 -3.14065 D15 3.09409 -0.00001 0.00265 0.00404 0.00692 3.10101 D16 -0.03309 -0.00020 0.00827 0.00122 0.00985 -0.02324 D17 0.75555 0.00003 0.00528 0.00287 0.00837 0.76393 D18 2.85521 0.00008 -0.00497 0.00683 0.00227 2.85748 D19 -1.29694 0.00114 -0.00613 0.00697 0.00095 -1.29599 D20 -2.35518 -0.00002 0.00460 -0.00338 0.00134 -2.35384 D21 -0.25552 0.00003 -0.00566 0.00057 -0.00477 -0.26029 D22 1.87551 0.00108 -0.00681 0.00071 -0.00609 1.86942 D23 0.01788 -0.00003 -0.00131 -0.00013 -0.00152 0.01636 D24 -3.12521 -0.00004 -0.00191 0.00048 -0.00143 -3.12665 D25 -3.13712 0.00018 -0.00657 0.00254 -0.00427 -3.14139 D26 0.00297 0.00017 -0.00717 0.00315 -0.00418 -0.00121 D27 -2.11637 -0.00014 -0.03308 -0.01742 -0.05027 -2.16664 D28 -0.09475 -0.00051 -0.03796 -0.01851 -0.05612 -0.15087 D29 2.05570 -0.00064 -0.03282 -0.02167 -0.05479 2.00091 D30 1.03921 -0.00033 -0.02762 -0.02016 -0.04742 0.99178 D31 3.06083 -0.00070 -0.03249 -0.02124 -0.05328 3.00756 D32 -1.07191 -0.00083 -0.02736 -0.02441 -0.05195 -1.12385 D33 -0.00577 0.00006 -0.00025 0.00152 0.00125 -0.00451 D34 3.13755 0.00006 -0.00086 0.00163 0.00080 3.13835 D35 3.13734 0.00007 0.00036 0.00091 0.00116 3.13850 D36 -0.00253 0.00007 -0.00025 0.00101 0.00071 -0.00182 D37 0.55603 0.00240 0.02910 0.01437 0.04314 0.59918 D38 -1.46403 0.00000 0.04134 0.01248 0.05365 -1.41038 D39 2.68243 0.00204 0.02429 0.01673 0.04098 2.72341 D40 0.66237 -0.00036 0.03653 0.01485 0.05148 0.71385 D41 -1.63099 0.00340 0.02917 0.02216 0.05134 -1.57965 D42 2.63213 0.00099 0.04141 0.02027 0.06185 2.69398 D43 0.58409 0.00127 0.07505 0.03510 0.10954 0.69363 D44 2.69272 0.00067 0.07298 0.03467 0.10734 2.80006 D45 -1.59680 0.00096 0.07293 0.03766 0.11071 -1.48609 D46 -0.75761 -0.00321 -0.06683 -0.03328 -0.09953 -0.85714 D47 1.15175 0.00394 -0.08883 -0.01791 -0.10680 1.04495 Item Value Threshold Converged? Maximum Force 0.004808 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.153699 0.001800 NO RMS Displacement 0.027368 0.001200 NO Predicted change in Energy=-5.709920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.499223 -1.457970 -0.194704 2 6 0 -5.111155 -1.451242 -0.162214 3 6 0 -4.388027 -0.236261 -0.120978 4 6 0 -5.098760 0.971268 -0.107069 5 6 0 -6.507081 0.955095 -0.154174 6 6 0 -7.204856 -0.245093 -0.194945 7 1 0 -2.587819 -1.082526 -0.876157 8 1 0 -7.045530 -2.400145 -0.224840 9 1 0 -4.564494 -2.393109 -0.170898 10 6 0 -2.910338 -0.329067 -0.124762 11 6 0 -4.443052 2.319541 -0.065262 12 1 0 -7.050038 1.899857 -0.157087 13 1 0 -8.293010 -0.251615 -0.228210 14 1 0 -4.808343 2.916891 0.803138 15 8 0 -3.042103 2.324824 0.151708 16 16 0 -2.014804 1.225243 -0.537289 17 1 0 -4.642916 2.885789 -1.001938 18 1 0 -2.518046 -0.666161 0.851458 19 8 0 -2.069567 1.280406 -2.004143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388464 0.000000 3 C 2.440319 1.414495 0.000000 4 C 2.805383 2.423170 1.401236 0.000000 5 C 2.413418 2.781930 2.431218 1.409202 0.000000 6 C 1.403207 2.416496 2.817814 2.433701 1.388885 7 H 3.988034 2.648186 2.127723 3.333825 4.475910 8 H 1.089520 2.155491 3.428630 3.894895 3.398904 9 H 2.149007 1.089049 2.164631 3.407133 3.870969 10 C 3.762899 2.470684 1.480605 2.545658 3.819227 11 C 4.302811 3.830741 2.557002 1.499847 2.475851 12 H 3.402912 3.871584 3.413298 2.161542 1.089672 13 H 2.161964 3.401127 3.906486 3.422478 2.156658 14 H 4.795223 4.483769 3.312555 2.167548 2.766008 15 O 5.136264 4.317198 2.906032 2.475665 3.738422 16 S 5.237081 4.109945 2.818066 3.124160 4.516671 17 H 4.792258 4.442322 3.253959 2.161937 2.814497 18 H 4.191800 2.892766 2.151110 3.203129 4.421783 19 O 5.513133 4.483957 3.349902 3.587543 4.818687 6 7 8 9 10 6 C 0.000000 7 H 4.741558 0.000000 8 H 2.161140 4.693774 0.000000 9 H 3.403831 2.474320 2.481633 0.000000 10 C 4.295913 1.111896 4.625926 2.645493 0.000000 11 C 3.771171 3.958977 5.392012 4.715399 3.060699 12 H 2.150863 5.415077 4.300538 4.960613 4.701730 13 H 1.088682 5.801677 2.484431 4.300130 5.384224 14 H 4.091159 4.872996 5.859403 5.404101 3.872940 15 O 4.904402 3.587884 6.204397 4.967962 2.671504 16 S 5.405158 2.401869 6.208806 4.441580 1.840663 17 H 4.125190 4.470656 5.858116 5.344487 3.755870 18 H 4.820627 1.778449 4.966208 2.866271 1.104776 19 O 5.654339 2.669155 6.439921 4.804182 2.613307 11 12 13 14 15 11 C 0.000000 12 H 2.642147 0.000000 13 H 4.632448 2.485733 0.000000 14 H 1.115519 2.642269 4.821412 0.000000 15 O 1.417661 4.042214 5.861263 1.973451 0.000000 16 S 2.704938 5.094432 6.456974 3.530195 1.655034 17 H 1.112629 2.734972 4.874951 1.812907 2.051386 18 H 3.668848 5.304768 5.889630 4.252770 3.116132 19 O 3.236123 5.347937 6.650735 4.249683 2.585407 16 17 18 19 16 S 0.000000 17 H 3.143292 0.000000 18 H 2.399850 4.535030 0.000000 19 O 1.468911 3.194338 3.484927 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 2.971548 -0.892866 0.102728 2 6 0 1.725284 -1.450451 -0.149776 3 6 0 0.568654 -0.641298 -0.240743 4 6 0 0.700378 0.744095 -0.077051 5 6 0 1.967036 1.299728 0.192580 6 6 0 3.094706 0.493659 0.279843 7 1 0 -0.784952 -2.230133 0.172244 8 1 0 3.855710 -1.526031 0.169156 9 1 0 1.629731 -2.527652 -0.278363 10 6 0 -0.720654 -1.329801 -0.477049 11 6 0 -0.451744 1.701552 -0.150755 12 1 0 2.056623 2.376703 0.332164 13 1 0 4.071268 0.928743 0.485408 14 1 0 -0.268939 2.491474 -0.916906 15 8 0 -1.686420 1.158589 -0.587250 16 16 0 -2.230642 -0.336041 -0.130036 17 1 0 -0.625191 2.188296 0.834608 18 1 0 -0.811833 -1.683192 -1.519800 19 8 0 -2.384006 -0.432248 1.327676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1778039 0.7209901 0.5981617 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1726273655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006921 -0.001209 -0.002819 Ang= 0.87 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) = -0.763440553609E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.002110162 0.000091338 0.000002596 2 6 0.002475188 0.000379743 0.000737116 3 6 -0.005531538 -0.001006676 -0.001192998 4 6 0.001537172 -0.001760980 -0.000168654 5 6 0.000992605 0.001796518 0.000779075 6 6 -0.000910574 -0.001793848 0.000018173 7 1 0.000526548 -0.001205560 0.000809598 8 1 0.000421437 0.000063240 -0.000031087 9 1 -0.000299272 -0.000315358 -0.000048760 10 6 0.009486869 0.003182031 -0.000355897 11 6 -0.005634688 0.003436950 -0.001101824 12 1 -0.000587282 -0.000082593 -0.000039610 13 1 0.000199872 0.000333410 -0.000051653 14 1 -0.000131305 -0.000037370 -0.000647241 15 8 0.003682058 0.004322491 0.006068974 16 16 -0.005313418 -0.007868982 -0.009352275 17 1 0.000934555 -0.000569452 -0.000158630 18 1 -0.001813396 -0.001292483 0.001330103 19 8 0.002075332 0.002327581 0.003402994 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486869 RMS 0.002912017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004728780 RMS 0.001388555 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= -7.59D-04 DEPred=-5.71D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.9384D+00 9.1156D-01 Trust test= 1.33D+00 RLast= 3.04D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01819 0.01844 0.01990 0.02026 Eigenvalues --- 0.02048 0.02126 0.02156 0.02210 0.02293 Eigenvalues --- 0.03283 0.05547 0.06799 0.07855 0.08107 Eigenvalues --- 0.09096 0.11975 0.12530 0.12923 0.15170 Eigenvalues --- 0.16000 0.16005 0.16011 0.16137 0.18755 Eigenvalues --- 0.21906 0.22000 0.22732 0.24194 0.24566 Eigenvalues --- 0.25067 0.33651 0.33685 0.33717 0.33783 Eigenvalues --- 0.37096 0.37236 0.37246 0.37537 0.39594 Eigenvalues --- 0.39800 0.40527 0.42559 0.42889 0.46384 Eigenvalues --- 0.48473 0.49666 0.56657 0.57794 0.96367 Eigenvalues --- 3.06071 RFO step: Lambda=-6.05777384D-04 EMin= 5.11271979D-03 Quartic linear search produced a step of 0.62128. Iteration 1 RMS(Cart)= 0.02250857 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00063584 RMS(Int)= 0.00039513 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00039513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.00151 -0.00045 0.00334 0.00295 2.62677 R2 2.65168 -0.00026 -0.00114 -0.00009 -0.00114 2.65053 R3 2.05889 -0.00027 -0.00029 -0.00034 -0.00062 2.05827 R4 2.67301 -0.00038 -0.00151 -0.00134 -0.00287 2.67014 R5 2.05800 0.00012 0.00004 0.00029 0.00034 2.05834 R6 2.64795 0.00131 -0.00067 0.00250 0.00198 2.64993 R7 2.79794 0.00464 0.00169 0.00766 0.00978 2.80772 R8 2.66301 0.00045 -0.00163 0.00068 -0.00101 2.66199 R9 2.83430 0.00232 0.00138 0.00373 0.00495 2.83925 R10 2.62461 0.00154 -0.00029 0.00317 0.00290 2.62752 R11 2.05918 0.00022 0.00002 0.00053 0.00055 2.05973 R12 2.05731 -0.00020 -0.00032 -0.00015 -0.00048 2.05683 R13 2.10118 0.00042 -0.00084 -0.00042 -0.00125 2.09992 R14 3.47835 -0.00250 0.00871 -0.00590 0.00298 3.48133 R15 2.08772 0.00093 -0.00113 0.00164 0.00051 2.08824 R16 2.10802 -0.00048 -0.00027 -0.00222 -0.00248 2.10554 R17 2.67899 0.00428 0.00307 0.00805 0.01069 2.68968 R18 2.10256 -0.00032 -0.00063 -0.00121 -0.00184 2.10072 R19 3.12756 0.00473 -0.01813 0.00637 -0.01201 3.11555 R20 2.77584 -0.00339 0.00694 -0.00265 0.00428 2.78012 A1 2.09272 -0.00005 -0.00016 -0.00031 -0.00041 2.09231 A2 2.10147 -0.00032 0.00063 -0.00193 -0.00133 2.10014 A3 2.08899 0.00037 -0.00047 0.00224 0.00174 2.09073 A4 2.11288 -0.00005 0.00040 -0.00085 -0.00050 2.11238 A5 2.09144 -0.00040 0.00046 -0.00196 -0.00147 2.08997 A6 2.07885 0.00046 -0.00086 0.00281 0.00197 2.08082 A7 2.07281 0.00048 -0.00036 0.00240 0.00193 2.07475 A8 2.04464 -0.00051 0.00039 -0.00052 0.00009 2.04473 A9 2.16550 0.00003 0.00008 -0.00168 -0.00183 2.16367 A10 2.09057 -0.00053 0.00028 -0.00202 -0.00154 2.08902 A11 2.15700 0.00190 -0.00094 0.00598 0.00424 2.16124 A12 2.03550 -0.00137 0.00064 -0.00389 -0.00266 2.03284 A13 2.10945 0.00012 0.00009 0.00045 0.00040 2.10985 A14 2.08071 0.00051 -0.00026 0.00272 0.00253 2.08324 A15 2.09302 -0.00063 0.00016 -0.00317 -0.00293 2.09009 A16 2.08780 0.00004 -0.00023 0.00031 0.00010 2.08790 A17 2.09146 0.00032 -0.00042 0.00197 0.00153 2.09299 A18 2.10392 -0.00036 0.00065 -0.00228 -0.00163 2.10229 A19 1.91101 0.00024 0.00402 0.00293 0.00704 1.91805 A20 2.01885 -0.00196 -0.01026 -0.00502 -0.01556 2.00329 A21 1.95116 -0.00094 -0.00265 -0.01082 -0.01331 1.93785 A22 1.85421 0.00109 0.00014 0.00901 0.00944 1.86366 A23 1.86229 -0.00055 0.00295 -0.00377 -0.00093 1.86136 A24 1.85765 0.00232 0.00691 0.00859 0.01521 1.87286 A25 1.93897 0.00019 0.00280 0.00124 0.00470 1.94367 A26 2.02600 -0.00173 -0.00988 -0.00453 -0.01604 2.00996 A27 1.93424 0.00076 0.00161 0.00092 0.00260 1.93685 A28 1.77467 0.00035 0.00067 0.00323 0.00439 1.77906 A29 1.90077 0.00005 -0.00013 0.00299 0.00273 1.90350 A30 1.88017 0.00039 0.00527 -0.00340 0.00240 1.88257 A31 2.14982 -0.00275 -0.01532 -0.01012 -0.02750 2.12232 A32 1.73730 0.00262 -0.00613 0.00782 -0.00022 1.73707 A33 1.81046 0.00465 -0.00024 0.01760 0.01762 1.82808 A34 1.94726 -0.00016 -0.00399 -0.00302 -0.00662 1.94064 D1 0.00668 -0.00003 -0.00162 -0.00176 -0.00336 0.00332 D2 -3.13224 0.00011 -0.00046 -0.00127 -0.00176 -3.13399 D3 -3.13999 -0.00010 -0.00180 -0.00106 -0.00283 3.14036 D4 0.00427 0.00004 -0.00064 -0.00057 -0.00123 0.00305 D5 -0.00697 -0.00008 0.00051 -0.00093 -0.00039 -0.00736 D6 3.13336 -0.00004 0.00079 -0.00042 0.00036 3.13372 D7 3.13966 -0.00001 0.00068 -0.00161 -0.00091 3.13876 D8 -0.00319 0.00003 0.00096 -0.00110 -0.00016 -0.00335 D9 0.00508 0.00018 0.00144 0.00360 0.00496 0.01004 D10 -3.11400 0.00020 -0.00270 -0.00539 -0.00816 -3.12216 D11 -3.13917 0.00004 0.00028 0.00311 0.00336 -3.13580 D12 0.02494 0.00006 -0.00386 -0.00589 -0.00976 0.01518 D13 -0.01640 -0.00021 -0.00015 -0.00275 -0.00283 -0.01923 D14 -3.14065 -0.00043 0.00167 -0.00803 -0.00611 3.13642 D15 3.10101 -0.00024 0.00430 0.00694 0.01129 3.11230 D16 -0.02324 -0.00045 0.00612 0.00166 0.00800 -0.01525 D17 0.76393 -0.00038 0.00520 0.00087 0.00622 0.77015 D18 2.85748 -0.00012 0.00141 0.01141 0.01312 2.87060 D19 -1.29599 0.00073 0.00059 0.01031 0.01107 -1.28492 D20 -2.35384 -0.00036 0.00083 -0.00871 -0.00769 -2.36154 D21 -0.26029 -0.00011 -0.00296 0.00183 -0.00080 -0.26109 D22 1.86942 0.00075 -0.00378 0.00073 -0.00284 1.86658 D23 0.01636 0.00010 -0.00095 0.00011 -0.00086 0.01550 D24 -3.12665 0.00001 -0.00089 0.00024 -0.00062 -3.12727 D25 -3.14139 0.00033 -0.00265 0.00513 0.00226 -3.13913 D26 -0.00121 0.00024 -0.00260 0.00525 0.00250 0.00129 D27 -2.16664 -0.00016 -0.03123 -0.01185 -0.04307 -2.20971 D28 -0.15087 -0.00071 -0.03487 -0.00976 -0.04461 -0.19548 D29 2.00091 -0.00088 -0.03404 -0.01712 -0.05156 1.94935 D30 0.99178 -0.00038 -0.02946 -0.01699 -0.04627 0.94552 D31 3.00756 -0.00093 -0.03310 -0.01490 -0.04781 2.95975 D32 -1.12385 -0.00110 -0.03227 -0.02226 -0.05475 -1.17861 D33 -0.00451 0.00004 0.00078 0.00174 0.00248 -0.00203 D34 3.13835 0.00001 0.00050 0.00122 0.00173 3.14008 D35 3.13850 0.00013 0.00072 0.00160 0.00224 3.14074 D36 -0.00182 0.00009 0.00044 0.00109 0.00149 -0.00034 D37 0.59918 0.00187 0.02680 0.00413 0.03083 0.63001 D38 -1.41038 -0.00027 0.03333 -0.00065 0.03267 -1.37772 D39 2.72341 0.00174 0.02546 0.01139 0.03682 2.76023 D40 0.71385 -0.00040 0.03199 0.00661 0.03866 0.75251 D41 -1.57965 0.00263 0.03190 0.01499 0.04707 -1.53258 D42 2.69398 0.00049 0.03842 0.01021 0.04891 2.74288 D43 0.69363 0.00065 0.06805 0.00957 0.07680 0.77043 D44 2.80006 0.00021 0.06669 0.01094 0.07709 2.87716 D45 -1.48609 0.00057 0.06878 0.01444 0.08301 -1.40308 D46 -0.85714 -0.00260 -0.06183 -0.00996 -0.07149 -0.92863 D47 1.04495 0.00381 -0.06635 0.01254 -0.05396 0.99099 Item Value Threshold Converged? Maximum Force 0.004729 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.108871 0.001800 NO RMS Displacement 0.022721 0.001200 NO Predicted change in Energy=-4.754353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.501078 -1.458738 -0.190603 2 6 0 -5.111317 -1.454921 -0.163681 3 6 0 -4.386755 -0.242304 -0.130965 4 6 0 -5.093655 0.968641 -0.113607 5 6 0 -6.501720 0.955252 -0.152488 6 6 0 -7.203332 -0.244600 -0.189484 7 1 0 -2.573110 -1.092302 -0.875498 8 1 0 -7.048090 -2.400238 -0.216860 9 1 0 -4.568028 -2.398947 -0.171791 10 6 0 -2.904071 -0.338143 -0.129477 11 6 0 -4.437592 2.319668 -0.072315 12 1 0 -7.045357 1.899960 -0.152353 13 1 0 -8.291386 -0.246738 -0.217983 14 1 0 -4.829578 2.935683 0.769305 15 8 0 -3.040421 2.305906 0.198894 16 16 0 -2.028459 1.231109 -0.535195 17 1 0 -4.594286 2.867428 -1.026873 18 1 0 -2.529702 -0.679012 0.852757 19 8 0 -2.111226 1.338018 -2.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390027 0.000000 3 C 2.440006 1.412975 0.000000 4 C 2.806944 2.424144 1.402283 0.000000 5 C 2.414290 2.782495 2.430572 1.408665 0.000000 6 C 1.402602 2.417038 2.817185 2.434840 1.390421 7 H 4.004034 2.660953 2.136852 3.343817 4.488786 8 H 1.089190 2.155817 3.427355 3.896130 3.400290 9 H 2.149658 1.089226 2.164633 3.408859 3.871717 10 C 3.768014 2.473923 1.485779 2.549944 3.823150 11 C 4.306776 3.835333 2.563148 1.502464 2.475618 12 H 3.402728 3.872450 3.414369 2.162867 1.089961 13 H 2.162151 3.402278 3.905603 3.422503 2.156844 14 H 4.798570 4.497471 3.332594 2.172217 2.750976 15 O 5.128391 4.308583 2.900827 2.470163 3.732067 16 S 5.230520 4.105702 2.809966 3.105166 4.498069 17 H 4.801136 4.437918 3.242861 2.165366 2.838885 18 H 4.179521 2.880957 2.146409 3.197261 4.411152 19 O 5.510635 4.491510 3.342049 3.548289 4.778786 6 7 8 9 10 6 C 0.000000 7 H 4.756907 0.000000 8 H 2.161394 4.708498 0.000000 9 H 3.403873 2.486407 2.480472 0.000000 10 C 4.300697 1.111232 4.629554 2.649048 0.000000 11 C 3.773396 3.970256 5.395656 4.721466 3.069025 12 H 2.150691 5.429324 4.300683 4.961667 4.707428 13 H 1.088430 5.817730 2.486634 4.300876 5.388817 14 H 4.082669 4.901192 5.862284 5.423316 3.902989 15 O 4.897524 3.594512 6.195325 4.960507 2.667849 16 S 5.392267 2.410537 6.203605 4.445085 1.842242 17 H 4.146451 4.448317 5.867331 5.335406 3.733340 18 H 4.808097 1.777515 4.952023 2.857034 1.105047 19 O 5.631405 2.717467 6.444168 4.831528 2.633918 11 12 13 14 15 11 C 0.000000 12 H 2.642536 0.000000 13 H 4.632428 2.482984 0.000000 14 H 1.114204 2.613781 4.804858 0.000000 15 O 1.423317 4.040752 5.853410 1.980674 0.000000 16 S 2.683867 5.075746 6.442741 3.528960 1.648679 17 H 1.111654 2.776423 4.901110 1.812808 2.057257 18 H 3.672586 5.296459 5.876253 4.285139 3.098082 19 O 3.176815 5.298657 6.624345 4.196646 2.576042 16 17 18 19 16 S 0.000000 17 H 3.082654 0.000000 18 H 2.413757 4.513619 0.000000 19 O 1.471178 3.074402 3.518891 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 2.977655 -0.874616 0.103655 2 6 0 1.734381 -1.446614 -0.139785 3 6 0 0.570458 -0.650149 -0.225960 4 6 0 0.687639 0.738886 -0.073485 5 6 0 1.949962 1.308540 0.184143 6 6 0 3.087350 0.513571 0.271580 7 1 0 -0.780249 -2.254484 0.183715 8 1 0 3.867314 -1.499575 0.168978 9 1 0 1.650665 -2.525631 -0.262782 10 6 0 -0.716481 -1.353577 -0.463693 11 6 0 -0.473112 1.689727 -0.150657 12 1 0 2.032735 2.387435 0.315096 13 1 0 4.059459 0.961339 0.469534 14 1 0 -0.284043 2.501930 -0.889595 15 8 0 -1.686036 1.125799 -0.637106 16 16 0 -2.221186 -0.346605 -0.123507 17 1 0 -0.682261 2.143722 0.842278 18 1 0 -0.787499 -1.708385 -1.507818 19 8 0 -2.369495 -0.377709 1.339845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1805962 0.7231015 0.6012189 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3417182385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006796 -0.000058 -0.002244 Ang= 0.82 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) = -0.769775381507E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.001306365 0.000419320 -0.000002870 2 6 0.001510189 0.000207988 0.000244437 3 6 -0.002489415 -0.000767155 -0.000714687 4 6 0.000876317 -0.000625595 0.000134887 5 6 0.000560374 0.000999185 0.000531532 6 6 -0.000243290 -0.001281718 0.000013897 7 1 0.000180803 -0.000502235 0.000873531 8 1 0.000290848 0.000009893 -0.000002772 9 1 -0.000277569 -0.000141609 -0.000045145 10 6 0.005049292 0.004367560 -0.001609637 11 6 -0.003371757 0.001482373 -0.000552939 12 1 -0.000317210 -0.000142227 -0.000029396 13 1 0.000112743 0.000242854 -0.000031636 14 1 0.000207161 -0.000195086 -0.000582511 15 8 -0.002184233 0.006283918 0.006543248 16 16 0.000233529 -0.010422149 -0.010547034 17 1 0.000671483 -0.000474916 -0.000197756 18 1 -0.000707820 -0.000307212 0.000761739 19 8 0.001204920 0.000846812 0.005213112 ------------------------------------------------------------------- Cartesian Forces: Max 0.010547034 RMS 0.002705233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008536952 RMS 0.001240958 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 9 10 11 DE= -6.33D-04 DEPred=-4.75D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.9384D+00 6.9573D-01 Trust test= 1.33D+00 RLast= 2.32D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01820 0.01825 0.02002 0.02025 Eigenvalues --- 0.02077 0.02125 0.02155 0.02214 0.02292 Eigenvalues --- 0.03331 0.05558 0.06847 0.07874 0.07968 Eigenvalues --- 0.08969 0.11824 0.12438 0.12693 0.14239 Eigenvalues --- 0.15999 0.16000 0.16012 0.16139 0.16990 Eigenvalues --- 0.21463 0.22000 0.22440 0.22770 0.24276 Eigenvalues --- 0.24703 0.33650 0.33685 0.33701 0.33771 Eigenvalues --- 0.36949 0.37236 0.37253 0.37483 0.39486 Eigenvalues --- 0.39736 0.39895 0.41410 0.42678 0.46366 Eigenvalues --- 0.48463 0.48476 0.56477 0.57546 1.09198 Eigenvalues --- 3.07323 RFO step: Lambda=-2.52711009D-04 EMin= 5.47636919D-03 Quartic linear search produced a step of 0.67900. Iteration 1 RMS(Cart)= 0.01649873 RMS(Int)= 0.00039019 Iteration 2 RMS(Cart)= 0.00031533 RMS(Int)= 0.00022134 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62677 0.00074 0.00201 0.00070 0.00275 2.62952 R2 2.65053 -0.00051 -0.00078 -0.00215 -0.00288 2.64766 R3 2.05827 -0.00015 -0.00042 -0.00035 -0.00078 2.05749 R4 2.67014 -0.00031 -0.00195 -0.00172 -0.00368 2.66646 R5 2.05834 -0.00002 0.00023 -0.00028 -0.00005 2.05829 R6 2.64993 0.00063 0.00134 -0.00116 0.00023 2.65017 R7 2.80772 0.00197 0.00664 0.00120 0.00808 2.81579 R8 2.66199 0.00014 -0.00069 -0.00073 -0.00145 2.66054 R9 2.83925 0.00070 0.00336 0.00014 0.00337 2.84262 R10 2.62752 0.00073 0.00197 0.00067 0.00265 2.63017 R11 2.05973 0.00003 0.00037 -0.00013 0.00024 2.05996 R12 2.05683 -0.00011 -0.00032 -0.00023 -0.00055 2.05628 R13 2.09992 -0.00019 -0.00085 -0.00079 -0.00165 2.09828 R14 3.48133 -0.00417 0.00203 -0.00779 -0.00562 3.47571 R15 2.08824 0.00053 0.00035 0.00157 0.00192 2.09016 R16 2.10554 -0.00062 -0.00169 -0.00193 -0.00361 2.10193 R17 2.68968 0.00208 0.00726 0.00272 0.00975 2.69943 R18 2.10072 -0.00016 -0.00125 -0.00030 -0.00156 2.09917 R19 3.11555 0.00854 -0.00815 0.01187 0.00357 3.11912 R20 2.78012 -0.00520 0.00291 -0.00420 -0.00129 2.77883 A1 2.09231 0.00002 -0.00028 -0.00017 -0.00042 2.09189 A2 2.10014 -0.00026 -0.00091 -0.00110 -0.00202 2.09811 A3 2.09073 0.00025 0.00118 0.00128 0.00244 2.09318 A4 2.11238 -0.00003 -0.00034 -0.00050 -0.00087 2.11152 A5 2.08997 -0.00031 -0.00100 -0.00129 -0.00228 2.08769 A6 2.08082 0.00034 0.00133 0.00179 0.00314 2.08396 A7 2.07475 0.00019 0.00131 0.00135 0.00259 2.07734 A8 2.04473 -0.00050 0.00006 0.00009 0.00026 2.04499 A9 2.16367 0.00031 -0.00124 -0.00141 -0.00281 2.16086 A10 2.08902 -0.00027 -0.00105 -0.00102 -0.00193 2.08709 A11 2.16124 0.00094 0.00288 0.00231 0.00470 2.16594 A12 2.03284 -0.00067 -0.00181 -0.00128 -0.00274 2.03010 A13 2.10985 0.00004 0.00027 0.00022 0.00041 2.11026 A14 2.08324 0.00033 0.00172 0.00140 0.00317 2.08641 A15 2.09009 -0.00038 -0.00199 -0.00162 -0.00357 2.08652 A16 2.08790 0.00005 0.00007 0.00013 0.00020 2.08811 A17 2.09299 0.00023 0.00104 0.00109 0.00213 2.09512 A18 2.10229 -0.00027 -0.00111 -0.00122 -0.00233 2.09996 A19 1.91805 -0.00012 0.00478 0.00010 0.00492 1.92297 A20 2.00329 0.00012 -0.01056 0.00285 -0.00784 1.99546 A21 1.93785 -0.00062 -0.00904 -0.00495 -0.01388 1.92397 A22 1.86366 0.00017 0.00641 0.00488 0.01145 1.87511 A23 1.86136 -0.00019 -0.00063 -0.00264 -0.00340 1.85795 A24 1.87286 0.00066 0.01033 -0.00030 0.00975 1.88261 A25 1.94367 0.00031 0.00319 0.00020 0.00383 1.94749 A26 2.00996 -0.00098 -0.01089 0.00166 -0.01013 1.99983 A27 1.93685 0.00029 0.00177 -0.00022 0.00147 1.93832 A28 1.77906 -0.00016 0.00298 -0.00058 0.00261 1.78167 A29 1.90350 0.00014 0.00185 0.00249 0.00426 1.90776 A30 1.88257 0.00041 0.00163 -0.00353 -0.00157 1.88100 A31 2.12232 -0.00197 -0.01867 -0.00355 -0.02311 2.09921 A32 1.73707 0.00043 -0.00015 0.00339 0.00219 1.73926 A33 1.82808 0.00241 0.01197 0.00834 0.02051 1.84860 A34 1.94064 0.00001 -0.00449 -0.00039 -0.00470 1.93594 D1 0.00332 -0.00001 -0.00228 -0.00056 -0.00281 0.00051 D2 -3.13399 0.00015 -0.00119 -0.00005 -0.00124 -3.13524 D3 3.14036 -0.00008 -0.00192 -0.00032 -0.00223 3.13813 D4 0.00305 0.00007 -0.00083 0.00018 -0.00066 0.00239 D5 -0.00736 -0.00010 -0.00026 0.00016 -0.00009 -0.00745 D6 3.13372 -0.00005 0.00024 -0.00035 -0.00012 3.13359 D7 3.13876 -0.00002 -0.00062 -0.00006 -0.00066 3.13809 D8 -0.00335 0.00003 -0.00011 -0.00058 -0.00069 -0.00404 D9 0.01004 0.00019 0.00337 0.00018 0.00352 0.01356 D10 -3.12216 0.00027 -0.00554 -0.00331 -0.00886 -3.13103 D11 -3.13580 0.00004 0.00228 -0.00033 0.00194 -3.13387 D12 0.01518 0.00012 -0.00663 -0.00382 -0.01044 0.00473 D13 -0.01923 -0.00027 -0.00192 0.00060 -0.00130 -0.02053 D14 3.13642 -0.00043 -0.00415 -0.00031 -0.00432 3.13210 D15 3.11230 -0.00035 0.00766 0.00435 0.01197 3.12427 D16 -0.01525 -0.00052 0.00543 0.00344 0.00895 -0.00629 D17 0.77015 -0.00060 0.00422 -0.00493 -0.00064 0.76950 D18 2.87060 -0.00040 0.00891 0.00346 0.01248 2.88308 D19 -1.28492 0.00009 0.00752 0.00129 0.00894 -1.27598 D20 -2.36154 -0.00052 -0.00522 -0.00863 -0.01370 -2.37524 D21 -0.26109 -0.00031 -0.00054 -0.00024 -0.00058 -0.26166 D22 1.86658 0.00017 -0.00193 -0.00240 -0.00412 1.86246 D23 0.01550 0.00016 -0.00058 -0.00102 -0.00159 0.01391 D24 -3.12727 0.00004 -0.00042 0.00008 -0.00031 -3.12757 D25 -3.13913 0.00033 0.00154 -0.00015 0.00126 -3.13787 D26 0.00129 0.00021 0.00170 0.00095 0.00254 0.00383 D27 -2.20971 -0.00018 -0.02924 -0.00428 -0.03358 -2.24329 D28 -0.19548 -0.00080 -0.03029 -0.00380 -0.03419 -0.22967 D29 1.94935 -0.00077 -0.03501 -0.00745 -0.04275 1.90660 D30 0.94552 -0.00034 -0.03142 -0.00517 -0.03652 0.90900 D31 2.95975 -0.00097 -0.03246 -0.00468 -0.03712 2.92262 D32 -1.17861 -0.00094 -0.03718 -0.00833 -0.04568 -1.22429 D33 -0.00203 0.00002 0.00168 0.00062 0.00228 0.00024 D34 3.14008 -0.00003 0.00117 0.00114 0.00231 -3.14080 D35 3.14074 0.00014 0.00152 -0.00048 0.00099 -3.14145 D36 -0.00034 0.00008 0.00101 0.00003 0.00102 0.00069 D37 0.63001 0.00085 0.02094 -0.00340 0.01757 0.64758 D38 -1.37772 -0.00006 0.02218 -0.00680 0.01537 -1.36235 D39 2.76023 0.00089 0.02500 0.00215 0.02716 2.78740 D40 0.75251 -0.00002 0.02625 -0.00125 0.02496 0.77747 D41 -1.53258 0.00107 0.03196 0.00130 0.03348 -1.49910 D42 2.74288 0.00016 0.03321 -0.00210 0.03128 2.77416 D43 0.77043 0.00018 0.05215 -0.00560 0.04595 0.81638 D44 2.87716 -0.00005 0.05235 -0.00487 0.04706 2.92422 D45 -1.40308 0.00018 0.05637 -0.00369 0.05240 -1.35068 D46 -0.92863 -0.00113 -0.04854 0.00815 -0.04032 -0.96894 D47 0.99099 0.00177 -0.03664 0.01896 -0.01784 0.97316 Item Value Threshold Converged? Maximum Force 0.008537 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.084667 0.001800 NO RMS Displacement 0.016579 0.001200 NO Predicted change in Energy=-2.597765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.503106 -1.459255 -0.186944 2 6 0 -5.111763 -1.457239 -0.167394 3 6 0 -4.387468 -0.246558 -0.141810 4 6 0 -5.090635 0.966623 -0.119595 5 6 0 -6.498187 0.954758 -0.148336 6 6 0 -7.202503 -0.245236 -0.181912 7 1 0 -2.563283 -1.101800 -0.873569 8 1 0 -7.049364 -2.400805 -0.209856 9 1 0 -4.571931 -2.403197 -0.177404 10 6 0 -2.900566 -0.343242 -0.136187 11 6 0 -4.435827 2.320280 -0.079531 12 1 0 -7.043843 1.898437 -0.144333 13 1 0 -8.290401 -0.243188 -0.204689 14 1 0 -4.846326 2.949243 0.740890 15 8 0 -3.041603 2.297012 0.230533 16 16 0 -2.037240 1.231895 -0.531805 17 1 0 -4.559224 2.852130 -1.046926 18 1 0 -2.543283 -0.686956 0.852543 19 8 0 -2.122610 1.382822 -1.992040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391481 0.000000 3 C 2.438974 1.411030 0.000000 4 C 2.807934 2.424425 1.402407 0.000000 5 C 2.414326 2.782132 2.428649 1.407895 0.000000 6 C 1.401079 2.416682 2.815321 2.435667 1.391824 7 H 4.015150 2.668289 2.143492 3.351769 4.498762 8 H 1.088779 2.155555 3.425070 3.896709 3.401086 9 H 2.149547 1.089199 2.164806 3.409997 3.871326 10 C 3.771784 2.476157 1.490053 2.551945 3.824634 11 C 4.309299 3.838523 2.568049 1.504249 2.474411 12 H 3.401222 3.872212 3.414284 2.164235 1.090086 13 H 2.161841 3.402800 3.903441 3.421898 2.156451 14 H 4.800067 4.506941 3.347066 2.175063 2.738126 15 O 5.125020 4.305614 2.901679 2.468006 3.727353 16 S 5.225435 4.100845 2.803835 3.092492 4.485967 17 H 4.806900 4.432780 3.232739 2.167366 2.857807 18 H 4.166194 2.868919 2.140959 3.188789 4.397527 19 O 5.524899 4.508914 3.347806 3.533899 4.767405 6 7 8 9 10 6 C 0.000000 7 H 4.768066 0.000000 8 H 2.161182 4.717292 0.000000 9 H 3.402458 2.492578 2.477646 0.000000 10 C 4.303296 1.110361 4.631578 2.653031 0.000000 11 C 3.774500 3.980899 5.397796 4.726451 3.074832 12 H 2.149866 5.441381 4.299745 4.961400 4.710832 13 H 1.088138 5.829622 2.489078 4.300395 5.391199 14 H 4.075270 4.922368 5.863472 5.437570 3.923736 15 O 4.893488 3.605518 6.190766 4.959867 2.669329 16 S 5.383705 2.416538 6.198512 4.445689 1.839267 17 H 4.162794 4.432539 5.873228 5.326790 3.713623 18 H 4.793073 1.775375 4.936673 2.849858 1.106064 19 O 5.633156 2.760166 6.462578 4.860659 2.651169 11 12 13 14 15 11 C 0.000000 12 H 2.642706 0.000000 13 H 4.630850 2.478731 0.000000 14 H 1.112291 2.591696 4.790343 0.000000 15 O 1.428476 4.039469 5.847385 1.985672 0.000000 16 S 2.672519 5.065618 6.433109 3.529873 1.650569 17 H 1.110831 2.810255 4.920573 1.813324 2.059910 18 H 3.673412 5.285173 5.860378 4.305626 3.088573 19 O 3.144439 5.281894 6.624211 4.164277 2.572959 16 17 18 19 16 S 0.000000 17 H 3.041532 0.000000 18 H 2.419605 4.494122 0.000000 19 O 1.470494 2.998199 3.542964 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 2.982905 -0.863222 0.104377 2 6 0 1.740640 -1.444564 -0.130224 3 6 0 0.573357 -0.655980 -0.211410 4 6 0 0.680617 0.734963 -0.068163 5 6 0 1.940524 1.313257 0.177561 6 6 0 3.084373 0.525027 0.264038 7 1 0 -0.775679 -2.272964 0.188619 8 1 0 3.875121 -1.483996 0.167857 9 1 0 1.665437 -2.524781 -0.247826 10 6 0 -0.713372 -1.367931 -0.451642 11 6 0 -0.484565 1.683129 -0.146245 12 1 0 2.021197 2.393221 0.301888 13 1 0 4.053243 0.982036 0.455034 14 1 0 -0.290877 2.511228 -0.863134 15 8 0 -1.683647 1.109279 -0.669160 16 16 0 -2.212856 -0.355195 -0.121773 17 1 0 -0.719977 2.109265 0.852221 18 1 0 -0.765731 -1.720682 -1.498640 19 8 0 -2.376842 -0.341565 1.339485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1838637 0.7236473 0.6021577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3771235646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004196 0.000512 -0.001270 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773196774409E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 -0.000359445 0.000026437 -0.000004003 2 6 0.000469996 -0.000308212 -0.000197242 3 6 0.000678715 -0.000656823 -0.000330125 4 6 -0.000049867 0.000818918 0.000430165 5 6 -0.000090954 0.000412575 0.000218861 6 6 -0.000132978 -0.000287738 -0.000024625 7 1 0.000069537 0.000029461 0.000594069 8 1 0.000072156 -0.000107538 0.000012701 9 1 -0.000119355 -0.000036194 -0.000023409 10 6 0.000862781 0.004326779 -0.001863350 11 6 -0.000414696 -0.000147059 -0.000216517 12 1 -0.000051668 -0.000066325 0.000017490 13 1 -0.000062052 0.000114197 0.000012287 14 1 0.000197255 -0.000046116 -0.000299551 15 8 -0.005886004 0.005726788 0.005510953 16 16 0.004400319 -0.009587586 -0.008806914 17 1 0.000236338 -0.000264365 -0.000266417 18 1 0.000218506 0.000453253 0.000318735 19 8 -0.000038585 -0.000400451 0.004916891 ------------------------------------------------------------------- Cartesian Forces: Max 0.009587586 RMS 0.002434919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009056953 RMS 0.001164492 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -3.42D-04 DEPred=-2.60D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.9384D+00 4.7342D-01 Trust test= 1.32D+00 RLast= 1.58D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01818 0.01837 0.02006 0.02025 Eigenvalues --- 0.02080 0.02124 0.02154 0.02216 0.02292 Eigenvalues --- 0.03345 0.05360 0.06758 0.07879 0.07933 Eigenvalues --- 0.09002 0.11801 0.12381 0.12545 0.13837 Eigenvalues --- 0.15982 0.16000 0.16015 0.16099 0.16308 Eigenvalues --- 0.21606 0.22000 0.22622 0.22848 0.24322 Eigenvalues --- 0.24696 0.33650 0.33684 0.33701 0.33771 Eigenvalues --- 0.36664 0.37232 0.37239 0.37462 0.39240 Eigenvalues --- 0.39707 0.39870 0.41241 0.42669 0.46326 Eigenvalues --- 0.48046 0.48472 0.56334 0.57392 1.10106 Eigenvalues --- 3.05581 RFO step: Lambda=-1.54613876D-04 EMin= 5.13863237D-03 Quartic linear search produced a step of 0.54275. Iteration 1 RMS(Cart)= 0.01185828 RMS(Int)= 0.00017337 Iteration 2 RMS(Cart)= 0.00015104 RMS(Int)= 0.00008358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62952 0.00038 0.00149 0.00076 0.00227 2.63179 R2 2.64766 0.00016 -0.00156 0.00052 -0.00102 2.64663 R3 2.05749 0.00006 -0.00042 0.00019 -0.00023 2.05726 R4 2.66646 0.00027 -0.00200 0.00026 -0.00174 2.66472 R5 2.05829 -0.00003 -0.00003 -0.00005 -0.00007 2.05822 R6 2.65017 0.00074 0.00013 0.00131 0.00144 2.65161 R7 2.81579 -0.00011 0.00438 -0.00002 0.00445 2.82024 R8 2.66054 0.00024 -0.00079 0.00018 -0.00062 2.65991 R9 2.84262 -0.00043 0.00183 -0.00036 0.00141 2.84403 R10 2.63017 0.00032 0.00144 0.00068 0.00212 2.63229 R11 2.05996 -0.00003 0.00013 -0.00004 0.00009 2.06006 R12 2.05628 0.00006 -0.00030 0.00020 -0.00010 2.05619 R13 2.09828 -0.00039 -0.00089 -0.00037 -0.00126 2.09702 R14 3.47571 -0.00442 -0.00305 -0.00482 -0.00780 3.46791 R15 2.09016 0.00021 0.00104 0.00123 0.00227 2.09243 R16 2.10193 -0.00032 -0.00196 -0.00056 -0.00252 2.09941 R17 2.69943 -0.00004 0.00529 0.00041 0.00562 2.70504 R18 2.09917 0.00008 -0.00084 0.00031 -0.00053 2.09864 R19 3.11912 0.00906 0.00194 0.00868 0.01057 3.12969 R20 2.77883 -0.00492 -0.00070 -0.00222 -0.00293 2.77590 A1 2.09189 0.00008 -0.00023 0.00022 0.00000 2.09189 A2 2.09811 -0.00016 -0.00110 -0.00069 -0.00180 2.09631 A3 2.09318 0.00008 0.00133 0.00048 0.00180 2.09498 A4 2.11152 -0.00002 -0.00047 -0.00044 -0.00092 2.11060 A5 2.08769 -0.00012 -0.00124 -0.00029 -0.00152 2.08617 A6 2.08396 0.00014 0.00170 0.00073 0.00244 2.08640 A7 2.07734 -0.00010 0.00141 0.00026 0.00164 2.07898 A8 2.04499 -0.00028 0.00014 0.00078 0.00097 2.04596 A9 2.16086 0.00038 -0.00153 -0.00105 -0.00266 2.15820 A10 2.08709 0.00003 -0.00105 0.00007 -0.00092 2.08618 A11 2.16594 -0.00008 0.00255 -0.00098 0.00135 2.16729 A12 2.03010 0.00005 -0.00149 0.00089 -0.00044 2.02967 A13 2.11026 -0.00004 0.00022 -0.00030 -0.00012 2.11013 A14 2.08641 0.00010 0.00172 0.00042 0.00215 2.08856 A15 2.08652 -0.00006 -0.00194 -0.00011 -0.00203 2.08449 A16 2.08811 0.00005 0.00011 0.00023 0.00034 2.08845 A17 2.09512 0.00009 0.00116 0.00047 0.00162 2.09674 A18 2.09996 -0.00014 -0.00127 -0.00070 -0.00196 2.09799 A19 1.92297 -0.00029 0.00267 0.00022 0.00288 1.92585 A20 1.99546 0.00145 -0.00425 0.00323 -0.00109 1.99437 A21 1.92397 -0.00024 -0.00753 -0.00103 -0.00852 1.91544 A22 1.87511 -0.00059 0.00621 0.00124 0.00748 1.88259 A23 1.85795 0.00013 -0.00185 -0.00084 -0.00273 1.85522 A24 1.88261 -0.00055 0.00529 -0.00310 0.00210 1.88471 A25 1.94749 0.00025 0.00208 0.00042 0.00267 1.95016 A26 1.99983 -0.00023 -0.00550 0.00040 -0.00547 1.99436 A27 1.93832 -0.00010 0.00080 -0.00060 0.00016 1.93848 A28 1.78167 -0.00040 0.00142 -0.00063 0.00087 1.78254 A29 1.90776 0.00010 0.00231 0.00089 0.00317 1.91092 A30 1.88100 0.00038 -0.00085 -0.00043 -0.00114 1.87985 A31 2.09921 -0.00081 -0.01254 -0.00318 -0.01600 2.08321 A32 1.73926 -0.00106 0.00119 -0.00178 -0.00096 1.73831 A33 1.84860 0.00015 0.01113 0.00118 0.01238 1.86098 A34 1.93594 0.00001 -0.00255 -0.00082 -0.00332 1.93262 D1 0.00051 0.00001 -0.00153 0.00028 -0.00124 -0.00074 D2 -3.13524 0.00012 -0.00068 -0.00053 -0.00121 -3.13645 D3 3.13813 -0.00004 -0.00121 0.00078 -0.00043 3.13770 D4 0.00239 0.00007 -0.00036 -0.00004 -0.00040 0.00199 D5 -0.00745 -0.00008 -0.00005 0.00091 0.00087 -0.00659 D6 3.13359 -0.00002 -0.00007 0.00086 0.00079 3.13438 D7 3.13809 -0.00003 -0.00036 0.00042 0.00006 3.13816 D8 -0.00404 0.00003 -0.00038 0.00036 -0.00002 -0.00406 D9 0.01356 0.00014 0.00191 -0.00193 -0.00003 0.01353 D10 -3.13103 0.00024 -0.00481 -0.00321 -0.00802 -3.13904 D11 -3.13387 0.00003 0.00105 -0.00112 -0.00007 -3.13394 D12 0.00473 0.00012 -0.00567 -0.00240 -0.00806 -0.00333 D13 -0.02053 -0.00022 -0.00071 0.00237 0.00166 -0.01887 D14 3.13210 -0.00032 -0.00234 0.00457 0.00227 3.13436 D15 3.12427 -0.00032 0.00650 0.00373 0.01019 3.13446 D16 -0.00629 -0.00042 0.00486 0.00593 0.01079 0.00450 D17 0.76950 -0.00056 -0.00035 -0.00495 -0.00529 0.76421 D18 2.88308 -0.00054 0.00677 -0.00091 0.00589 2.88897 D19 -1.27598 -0.00040 0.00485 -0.00344 0.00144 -1.27455 D20 -2.37524 -0.00046 -0.00744 -0.00629 -0.01367 -2.38890 D21 -0.26166 -0.00044 -0.00031 -0.00224 -0.00249 -0.26415 D22 1.86246 -0.00030 -0.00224 -0.00478 -0.00694 1.85552 D23 0.01391 0.00015 -0.00086 -0.00123 -0.00208 0.01184 D24 -3.12757 0.00003 -0.00017 -0.00134 -0.00149 -3.12906 D25 -3.13787 0.00025 0.00068 -0.00327 -0.00262 -3.14049 D26 0.00383 0.00012 0.00138 -0.00338 -0.00203 0.00179 D27 -2.24329 -0.00020 -0.01823 -0.00961 -0.02786 -2.27116 D28 -0.22967 -0.00069 -0.01856 -0.00986 -0.02849 -0.25817 D29 1.90660 -0.00044 -0.02320 -0.01062 -0.03394 1.87266 D30 0.90900 -0.00030 -0.01982 -0.00747 -0.02727 0.88173 D31 2.92262 -0.00079 -0.02015 -0.00773 -0.02790 2.89472 D32 -1.22429 -0.00054 -0.02479 -0.00848 -0.03335 -1.25764 D33 0.00024 0.00000 0.00124 -0.00044 0.00078 0.00103 D34 -3.14080 -0.00007 0.00125 -0.00039 0.00086 -3.13994 D35 -3.14145 0.00012 0.00054 -0.00033 0.00020 -3.14126 D36 0.00069 0.00006 0.00056 -0.00028 0.00027 0.00096 D37 0.64758 -0.00005 0.00954 0.00038 0.00995 0.65753 D38 -1.36235 0.00031 0.00834 0.00160 0.00994 -1.35241 D39 2.78740 0.00010 0.01474 0.00371 0.01848 2.80588 D40 0.77747 0.00045 0.01355 0.00494 0.01847 0.79594 D41 -1.49910 -0.00032 0.01817 0.00184 0.02009 -1.47900 D42 2.77416 0.00004 0.01698 0.00306 0.02009 2.79425 D43 0.81638 0.00001 0.02494 0.00695 0.03166 0.84804 D44 2.92422 -0.00007 0.02554 0.00725 0.03262 2.95684 D45 -1.35068 0.00001 0.02844 0.00779 0.03611 -1.31456 D46 -0.96894 -0.00002 -0.02188 -0.00184 -0.02368 -0.99262 D47 0.97316 -0.00034 -0.00968 -0.00164 -0.01137 0.96179 Item Value Threshold Converged? Maximum Force 0.009057 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.048165 0.001800 NO RMS Displacement 0.011889 0.001200 NO Predicted change in Energy=-1.260185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504683 -1.459961 -0.186297 2 6 0 -5.112061 -1.458951 -0.173372 3 6 0 -4.388381 -0.248941 -0.149536 4 6 0 -5.090080 0.965868 -0.122255 5 6 0 -6.497459 0.954695 -0.142301 6 6 0 -7.202935 -0.245952 -0.174694 7 1 0 -2.556840 -1.107229 -0.869925 8 1 0 -7.049952 -2.401962 -0.208350 9 1 0 -4.574413 -2.406056 -0.187368 10 6 0 -2.899045 -0.344207 -0.140463 11 6 0 -4.434641 2.320163 -0.086210 12 1 0 -7.044701 1.897475 -0.133045 13 1 0 -8.290882 -0.241350 -0.191498 14 1 0 -4.857259 2.960514 0.717266 15 8 0 -3.043961 2.291927 0.251807 16 16 0 -2.040117 1.230471 -0.528244 17 1 0 -4.534259 2.837996 -1.063577 18 1 0 -2.552154 -0.687085 0.853589 19 8 0 -2.125338 1.408309 -1.983892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392682 0.000000 3 C 2.438576 1.410108 0.000000 4 C 2.808888 2.425458 1.403171 0.000000 5 C 2.415068 2.783160 2.428375 1.407566 0.000000 6 C 1.400538 2.417254 2.814667 2.436270 1.392946 7 H 4.022093 2.671713 2.147129 3.357685 4.506600 8 H 1.088655 2.155438 3.423875 3.897536 3.402464 9 H 2.149661 1.089160 2.165453 3.411749 3.872311 10 C 3.774603 2.478140 1.492407 2.552893 3.825668 11 C 4.310966 3.840338 2.570300 1.504996 2.474443 12 H 3.401005 3.873283 3.415174 2.165306 1.090135 13 H 2.162301 3.404083 3.902734 3.421594 2.156226 14 H 4.803232 4.515510 3.357349 2.176606 2.729912 15 O 5.123007 4.304289 2.902508 2.466771 3.724266 16 S 5.223763 4.098264 2.801147 3.088222 4.482511 17 H 4.808807 4.426068 3.222721 2.167923 2.872234 18 H 4.159469 2.864184 2.137746 3.182074 4.387787 19 O 5.535069 4.518814 3.351523 3.528618 4.765781 6 7 8 9 10 6 C 0.000000 7 H 4.776122 0.000000 8 H 2.161692 4.722507 0.000000 9 H 3.402255 2.494682 2.475632 0.000000 10 C 4.305147 1.109694 4.633464 2.657119 0.000000 11 C 3.775742 3.985895 5.399373 4.729367 3.075689 12 H 2.149664 5.450884 4.300100 4.962425 4.712924 13 H 1.088087 5.838600 2.491673 4.300943 5.393059 14 H 4.071758 4.935345 5.866926 5.449628 3.935922 15 O 4.890787 3.612455 6.188078 4.960464 2.669097 16 S 5.381404 2.418386 6.196398 4.445580 1.835141 17 H 4.174049 4.417294 5.875142 5.316902 3.694926 18 H 4.783484 1.773991 4.929372 2.850962 1.107267 19 O 5.638419 2.784789 6.474762 4.875946 2.658602 11 12 13 14 15 11 C 0.000000 12 H 2.644480 0.000000 13 H 4.630662 2.476077 0.000000 14 H 1.110959 2.576429 4.782004 0.000000 15 O 1.431448 4.038518 5.843303 1.987890 0.000000 16 S 2.667689 5.064281 6.430530 3.532794 1.656162 17 H 1.110550 2.837744 4.935090 1.814040 2.061411 18 H 3.670220 5.276019 5.850118 4.317067 3.078722 19 O 3.124988 5.278736 6.629328 4.143547 2.573519 16 17 18 19 16 S 0.000000 17 H 3.015205 0.000000 18 H 2.418401 4.475540 0.000000 19 O 1.468946 2.948539 3.553048 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 2.985790 -0.858816 0.104910 2 6 0 1.743041 -1.444790 -0.122627 3 6 0 0.574842 -0.659010 -0.201790 4 6 0 0.678085 0.733582 -0.064251 5 6 0 1.937571 1.315873 0.172120 6 6 0 3.084430 0.529902 0.257353 7 1 0 -0.774803 -2.283050 0.186939 8 1 0 3.878638 -1.478585 0.167195 9 1 0 1.671830 -2.525735 -0.235582 10 6 0 -0.713003 -1.372895 -0.444900 11 6 0 -0.490270 1.679354 -0.138260 12 1 0 2.018661 2.396465 0.291032 13 1 0 4.052156 0.991804 0.441979 14 1 0 -0.294628 2.521094 -0.836419 15 8 0 -1.679828 1.103064 -0.687699 16 16 0 -2.209218 -0.360625 -0.121807 17 1 0 -0.742403 2.081666 0.865680 18 1 0 -0.755599 -1.720412 -1.495355 19 8 0 -2.383831 -0.322121 1.336215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1861077 0.7236057 0.6022512 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3676817751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001921 0.000366 -0.000458 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) = -0.775092586716E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252706 0.000124063 0.000001640 2 6 -0.000289166 -0.000215892 -0.000344211 3 6 0.001942038 -0.000284860 -0.000140518 4 6 -0.000558402 0.000973931 0.000481538 5 6 -0.000242985 -0.000234852 0.000048646 6 6 0.000216902 0.000141230 -0.000041150 7 1 0.000016397 0.000233053 0.000300192 8 1 -0.000059698 -0.000069654 0.000005631 9 1 -0.000011032 0.000078538 -0.000018561 10 6 -0.001507432 0.003569250 -0.001431577 11 6 0.001579064 -0.000979505 0.000020031 12 1 0.000131591 -0.000036554 0.000030946 13 1 -0.000076060 -0.000021116 0.000032408 14 1 0.000090834 0.000130941 -0.000098961 15 8 -0.007116118 0.004476941 0.004039309 16 16 0.005904333 -0.007687542 -0.006436767 17 1 -0.000080423 -0.000114743 -0.000248500 18 1 0.000575728 0.000735781 0.000020704 19 8 -0.000768278 -0.000819008 0.003779199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007687542 RMS 0.002158223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007836969 RMS 0.001050076 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.90D-04 DEPred=-1.26D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.9384D+00 3.3860D-01 Trust test= 1.50D+00 RLast= 1.13D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.01814 0.01866 0.01999 0.02026 Eigenvalues --- 0.02053 0.02123 0.02153 0.02212 0.02293 Eigenvalues --- 0.03332 0.05245 0.06704 0.07881 0.08002 Eigenvalues --- 0.09055 0.11859 0.12374 0.12552 0.14183 Eigenvalues --- 0.15694 0.16000 0.16014 0.16020 0.16165 Eigenvalues --- 0.21557 0.22000 0.22695 0.23884 0.24597 Eigenvalues --- 0.24782 0.33649 0.33683 0.33699 0.33767 Eigenvalues --- 0.35985 0.37205 0.37239 0.37440 0.39029 Eigenvalues --- 0.39701 0.39943 0.41008 0.42662 0.46242 Eigenvalues --- 0.47882 0.48473 0.56217 0.57159 0.87619 Eigenvalues --- 3.01936 RFO step: Lambda=-1.44111556D-04 EMin= 4.14296401D-03 Quartic linear search produced a step of 1.02673. Iteration 1 RMS(Cart)= 0.01528618 RMS(Int)= 0.00025538 Iteration 2 RMS(Cart)= 0.00024269 RMS(Int)= 0.00010017 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 -0.00018 0.00233 -0.00037 0.00199 2.63377 R2 2.64663 -0.00002 -0.00105 -0.00070 -0.00172 2.64492 R3 2.05726 0.00009 -0.00024 0.00006 -0.00018 2.05708 R4 2.66472 0.00017 -0.00179 -0.00031 -0.00211 2.66261 R5 2.05822 -0.00007 -0.00008 -0.00022 -0.00029 2.05792 R6 2.65161 0.00017 0.00148 -0.00017 0.00130 2.65291 R7 2.82024 -0.00132 0.00457 -0.00170 0.00298 2.82322 R8 2.65991 -0.00005 -0.00064 -0.00053 -0.00120 2.65872 R9 2.84403 -0.00090 0.00145 -0.00065 0.00071 2.84474 R10 2.63229 -0.00021 0.00218 -0.00031 0.00188 2.63416 R11 2.06006 -0.00010 0.00009 -0.00022 -0.00013 2.05993 R12 2.05619 0.00008 -0.00010 0.00004 -0.00006 2.05613 R13 2.09702 -0.00035 -0.00129 0.00004 -0.00126 2.09576 R14 3.46791 -0.00376 -0.00801 -0.00347 -0.01138 3.45654 R15 2.09243 -0.00003 0.00233 0.00081 0.00314 2.09557 R16 2.09941 -0.00003 -0.00259 0.00021 -0.00238 2.09703 R17 2.70504 -0.00142 0.00577 -0.00179 0.00387 2.70892 R18 2.09864 0.00017 -0.00054 0.00051 -0.00003 2.09860 R19 3.12969 0.00784 0.01085 0.00813 0.01893 3.14862 R20 2.77590 -0.00380 -0.00300 -0.00146 -0.00446 2.77144 A1 2.09189 0.00007 0.00000 0.00016 0.00018 2.09207 A2 2.09631 -0.00002 -0.00185 0.00014 -0.00172 2.09459 A3 2.09498 -0.00005 0.00185 -0.00029 0.00154 2.09652 A4 2.11060 0.00005 -0.00095 0.00000 -0.00097 2.10963 A5 2.08617 0.00001 -0.00156 0.00021 -0.00134 2.08484 A6 2.08640 -0.00005 0.00251 -0.00021 0.00231 2.08871 A7 2.07898 -0.00024 0.00168 -0.00025 0.00141 2.08038 A8 2.04596 -0.00022 0.00099 0.00054 0.00162 2.04757 A9 2.15820 0.00047 -0.00273 -0.00028 -0.00313 2.15507 A10 2.08618 0.00014 -0.00094 0.00026 -0.00061 2.08557 A11 2.16729 -0.00053 0.00138 -0.00224 -0.00116 2.16613 A12 2.02967 0.00039 -0.00045 0.00195 0.00172 2.03139 A13 2.11013 -0.00003 -0.00013 -0.00014 -0.00032 2.10981 A14 2.08856 -0.00008 0.00221 -0.00040 0.00184 2.09041 A15 2.08449 0.00011 -0.00209 0.00054 -0.00152 2.08297 A16 2.08845 0.00001 0.00035 0.00002 0.00038 2.08882 A17 2.09674 -0.00003 0.00167 -0.00027 0.00140 2.09814 A18 2.09799 0.00001 -0.00202 0.00024 -0.00178 2.09622 A19 1.92585 -0.00035 0.00295 -0.00055 0.00235 1.92820 A20 1.99437 0.00178 -0.00112 0.00339 0.00218 1.99655 A21 1.91544 0.00000 -0.00875 0.00094 -0.00778 1.90767 A22 1.88259 -0.00085 0.00769 -0.00012 0.00756 1.89015 A23 1.85522 0.00026 -0.00280 -0.00015 -0.00296 1.85226 A24 1.88471 -0.00096 0.00216 -0.00382 -0.00169 1.88302 A25 1.95016 0.00017 0.00274 0.00056 0.00350 1.95365 A26 1.99436 0.00016 -0.00561 0.00030 -0.00584 1.98852 A27 1.93848 -0.00027 0.00016 -0.00100 -0.00083 1.93765 A28 1.78254 -0.00043 0.00089 -0.00066 0.00034 1.78288 A29 1.91092 0.00003 0.00325 -0.00044 0.00277 1.91370 A30 1.87985 0.00036 -0.00117 0.00129 0.00031 1.88017 A31 2.08321 -0.00015 -0.01642 -0.00269 -0.01946 2.06375 A32 1.73831 -0.00164 -0.00098 -0.00398 -0.00530 1.73301 A33 1.86098 -0.00091 0.01271 -0.00104 0.01168 1.87266 A34 1.93262 -0.00007 -0.00341 -0.00170 -0.00499 1.92763 D1 -0.00074 0.00001 -0.00128 0.00016 -0.00111 -0.00185 D2 -3.13645 0.00010 -0.00124 0.00004 -0.00119 -3.13764 D3 3.13770 -0.00003 -0.00044 0.00018 -0.00026 3.13744 D4 0.00199 0.00006 -0.00041 0.00007 -0.00034 0.00165 D5 -0.00659 -0.00006 0.00089 0.00126 0.00215 -0.00444 D6 3.13438 0.00000 0.00081 0.00098 0.00179 3.13617 D7 3.13816 -0.00002 0.00006 0.00124 0.00130 3.13946 D8 -0.00406 0.00004 -0.00002 0.00096 0.00094 -0.00312 D9 0.01353 0.00010 -0.00003 -0.00230 -0.00233 0.01121 D10 -3.13904 0.00019 -0.00823 -0.00176 -0.00999 3.13416 D11 -3.13394 0.00001 -0.00008 -0.00219 -0.00226 -3.13620 D12 -0.00333 0.00011 -0.00828 -0.00165 -0.00992 -0.01325 D13 -0.01887 -0.00016 0.00171 0.00300 0.00469 -0.01418 D14 3.13436 -0.00021 0.00233 0.00662 0.00895 -3.13987 D15 3.13446 -0.00026 0.01046 0.00242 0.01281 -3.13592 D16 0.00450 -0.00031 0.01108 0.00604 0.01708 0.02158 D17 0.76421 -0.00044 -0.00543 -0.00525 -0.01068 0.75353 D18 2.88897 -0.00055 0.00605 -0.00340 0.00264 2.89161 D19 -1.27455 -0.00055 0.00148 -0.00530 -0.00383 -1.27838 D20 -2.38890 -0.00034 -0.01403 -0.00468 -0.01866 -2.40757 D21 -0.26415 -0.00045 -0.00255 -0.00283 -0.00534 -0.26949 D22 1.85552 -0.00046 -0.00712 -0.00474 -0.01181 1.84371 D23 0.01184 0.00012 -0.00213 -0.00162 -0.00373 0.00811 D24 -3.12906 0.00002 -0.00153 -0.00123 -0.00274 -3.13180 D25 -3.14049 0.00016 -0.00269 -0.00498 -0.00769 3.13500 D26 0.00179 0.00006 -0.00209 -0.00459 -0.00670 -0.00490 D27 -2.27116 -0.00020 -0.02861 -0.01023 -0.03884 -2.30999 D28 -0.25817 -0.00054 -0.02926 -0.01049 -0.03983 -0.29799 D29 1.87266 -0.00016 -0.03485 -0.00934 -0.04432 1.82833 D30 0.88173 -0.00025 -0.02800 -0.00671 -0.03468 0.84705 D31 2.89472 -0.00059 -0.02865 -0.00697 -0.03567 2.85905 D32 -1.25764 -0.00021 -0.03424 -0.00582 -0.04017 -1.29781 D33 0.00103 -0.00001 0.00081 -0.00053 0.00027 0.00130 D34 -3.13994 -0.00006 0.00089 -0.00026 0.00063 -3.13931 D35 -3.14126 0.00009 0.00020 -0.00092 -0.00072 3.14121 D36 0.00096 0.00004 0.00028 -0.00065 -0.00036 0.00060 D37 0.65753 -0.00049 0.01021 0.00108 0.01130 0.66883 D38 -1.35241 0.00056 0.01021 0.00491 0.01515 -1.33726 D39 2.80588 -0.00037 0.01898 0.00258 0.02157 2.82745 D40 0.79594 0.00068 0.01897 0.00641 0.02542 0.82136 D41 -1.47900 -0.00097 0.02063 0.00043 0.02108 -1.45792 D42 2.79425 0.00008 0.02062 0.00426 0.02493 2.81917 D43 0.84804 -0.00001 0.03250 0.00951 0.04180 0.88983 D44 2.95684 -0.00001 0.03349 0.00992 0.04323 3.00007 D45 -1.31456 -0.00004 0.03708 0.00963 0.04662 -1.26794 D46 -0.99262 0.00050 -0.02431 -0.00374 -0.02793 -1.02055 D47 0.96179 -0.00133 -0.01168 -0.00737 -0.01903 0.94276 Item Value Threshold Converged? Maximum Force 0.007837 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.062031 0.001800 NO RMS Displacement 0.015336 0.001200 NO Predicted change in Energy=-1.382185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.506056 -1.460379 -0.187771 2 6 0 -5.112332 -1.459988 -0.182853 3 6 0 -4.389757 -0.250653 -0.157303 4 6 0 -5.090604 0.965262 -0.122907 5 6 0 -6.497465 0.954364 -0.131964 6 6 0 -7.203480 -0.247103 -0.164904 7 1 0 -2.551164 -1.112362 -0.863183 8 1 0 -7.050176 -2.402895 -0.211529 9 1 0 -4.576523 -2.407813 -0.204501 10 6 0 -2.898691 -0.343038 -0.143938 11 6 0 -4.432127 2.318703 -0.095545 12 1 0 -7.046161 1.896104 -0.114635 13 1 0 -8.291480 -0.240691 -0.173702 14 1 0 -4.868609 2.976382 0.684440 15 8 0 -3.048555 2.284847 0.277950 16 16 0 -2.041074 1.227290 -0.523737 17 1 0 -4.502928 2.816207 -1.085878 18 1 0 -2.561404 -0.682035 0.856584 19 8 0 -2.130576 1.433525 -1.972988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393733 0.000000 3 C 2.437845 1.408992 0.000000 4 C 2.809172 2.426088 1.403859 0.000000 5 C 2.415403 2.783932 2.427991 1.406932 0.000000 6 C 1.399629 2.417501 2.813736 2.436358 1.393939 7 H 4.027216 2.672690 2.149705 3.363522 4.514346 8 H 1.088561 2.155257 3.422413 3.897724 3.403381 9 H 2.149653 1.089005 2.165744 3.413001 3.872921 10 C 3.776699 2.479778 1.493985 2.552758 3.825515 11 C 4.311746 3.840418 2.570448 1.505371 2.475554 12 H 3.400448 3.873978 3.415681 2.165812 1.090066 13 H 2.162308 3.404960 3.901771 3.420894 2.156013 14 H 4.809037 4.526918 3.369212 2.178462 2.721809 15 O 5.118391 4.300617 2.901211 2.464133 3.719300 16 S 5.222308 4.095154 2.799089 3.086900 4.481896 17 H 4.807110 4.412785 3.206352 2.167642 2.890430 18 H 4.154128 2.862320 2.134697 3.173301 4.375797 19 O 5.541345 4.524143 3.352173 3.521907 4.763263 6 7 8 9 10 6 C 0.000000 7 H 4.783336 0.000000 8 H 2.161738 4.725593 0.000000 9 H 3.401638 2.492817 2.473667 0.000000 10 C 4.305909 1.109029 4.634911 2.661219 0.000000 11 C 3.777376 3.987418 5.400103 4.729977 3.072237 12 H 2.149562 5.460421 4.300093 4.962952 4.713399 13 H 1.088055 5.846916 2.493470 4.300962 5.393843 14 H 4.069873 4.948082 5.873552 5.464896 3.947828 15 O 4.885723 3.618095 6.182837 4.958680 2.665751 16 S 5.380802 2.418550 6.194094 4.443466 1.829121 17 H 4.186293 4.392338 5.872987 5.298361 3.666287 18 H 4.772994 1.772818 4.924560 2.857432 1.108930 19 O 5.641634 2.808933 6.482539 4.885292 2.663006 11 12 13 14 15 11 C 0.000000 12 H 2.648042 0.000000 13 H 4.631545 2.473905 0.000000 14 H 1.109701 2.558760 4.775146 0.000000 15 O 1.433498 4.035604 5.837002 1.988983 0.000000 16 S 2.663018 5.066120 6.430013 3.537509 1.666177 17 H 1.110532 2.873663 4.952759 1.814774 2.063388 18 H 3.662047 5.263375 5.838668 4.328608 3.061784 19 O 3.099269 5.275456 6.633036 4.115721 2.575685 16 17 18 19 16 S 0.000000 17 H 2.983519 0.000000 18 H 2.412789 4.447513 0.000000 19 O 1.466585 2.885625 3.559169 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 2.987341 -0.855818 0.106138 2 6 0 1.743589 -1.445301 -0.113136 3 6 0 0.575670 -0.661101 -0.192218 4 6 0 0.676611 0.732935 -0.060710 5 6 0 1.936170 1.318082 0.164173 6 6 0 3.085010 0.533135 0.248373 7 1 0 -0.774385 -2.291896 0.180730 8 1 0 3.880134 -1.475479 0.168638 9 1 0 1.674899 -2.526957 -0.219129 10 6 0 -0.713633 -1.374323 -0.439203 11 6 0 -0.496541 1.674072 -0.124889 12 1 0 2.018499 2.399254 0.276121 13 1 0 4.052428 0.998810 0.424761 14 1 0 -0.300644 2.535563 -0.796375 15 8 0 -1.672741 1.098346 -0.707993 16 16 0 -2.207034 -0.366974 -0.121894 17 1 0 -0.766829 2.043282 0.886996 18 1 0 -0.748960 -1.712765 -1.494634 19 8 0 -2.388246 -0.301885 1.331997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1898563 0.7237764 0.6025787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4175312655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001643 0.000300 -0.000256 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) = -0.777044467117E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761136 -0.000093250 -0.000002894 2 6 -0.000863995 -0.000266779 -0.000402428 3 6 0.002821358 0.000106713 0.000011595 4 6 -0.000962501 0.001048056 0.000380360 5 6 -0.000386512 -0.000634709 -0.000120783 6 6 0.000260629 0.000656774 -0.000039953 7 1 0.000011037 0.000322875 -0.000052651 8 1 -0.000172635 -0.000057992 0.000000087 9 1 0.000107414 0.000113409 0.000005068 10 6 -0.003134897 0.002099947 -0.000595777 11 6 0.003225934 -0.001437691 0.000401336 12 1 0.000245465 0.000033410 0.000042698 13 1 -0.000104630 -0.000123540 0.000046681 14 1 -0.000096896 0.000310721 0.000076623 15 8 -0.006942861 0.002633913 0.001843398 16 16 0.006239182 -0.004724390 -0.003015192 17 1 -0.000381540 0.000054317 -0.000192104 18 1 0.000714054 0.000814598 -0.000280447 19 8 -0.001339743 -0.000856382 0.001894382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942861 RMS 0.001761198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382134 RMS 0.000846204 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 Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.95D-04 DEPred=-1.38D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.9384D+00 4.4035D-01 Trust test= 1.41D+00 RLast= 1.47D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01811 0.01868 0.01987 0.02025 Eigenvalues --- 0.02052 0.02123 0.02153 0.02210 0.02293 Eigenvalues --- 0.03336 0.05363 0.06743 0.07868 0.08100 Eigenvalues --- 0.09058 0.11889 0.12355 0.12567 0.14479 Eigenvalues --- 0.15675 0.16000 0.16011 0.16038 0.16205 Eigenvalues --- 0.21404 0.22000 0.22699 0.24129 0.24655 Eigenvalues --- 0.25993 0.33622 0.33661 0.33688 0.33758 Eigenvalues --- 0.34468 0.37190 0.37239 0.37441 0.38685 Eigenvalues --- 0.39680 0.39900 0.40828 0.42684 0.46025 Eigenvalues --- 0.47032 0.48476 0.55300 0.57097 0.69261 Eigenvalues --- 3.00988 RFO step: Lambda=-1.12529234D-04 EMin= 3.71114760D-03 Quartic linear search produced a step of 0.70485. Iteration 1 RMS(Cart)= 0.01220616 RMS(Int)= 0.00015795 Iteration 2 RMS(Cart)= 0.00014568 RMS(Int)= 0.00008276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 -0.00047 0.00140 -0.00045 0.00097 2.63474 R2 2.64492 0.00019 -0.00121 0.00064 -0.00054 2.64437 R3 2.05708 0.00014 -0.00013 0.00024 0.00012 2.05720 R4 2.66261 0.00029 -0.00149 0.00067 -0.00082 2.66179 R5 2.05792 -0.00005 -0.00021 -0.00001 -0.00022 2.05770 R6 2.65291 -0.00005 0.00092 0.00050 0.00141 2.65432 R7 2.82322 -0.00198 0.00210 -0.00210 0.00009 2.82332 R8 2.65872 -0.00014 -0.00084 -0.00013 -0.00100 2.65772 R9 2.84474 -0.00100 0.00050 -0.00052 -0.00010 2.84464 R10 2.63416 -0.00048 0.00132 -0.00041 0.00092 2.63508 R11 2.05993 -0.00009 -0.00009 -0.00011 -0.00020 2.05973 R12 2.05613 0.00010 -0.00004 0.00017 0.00013 2.05625 R13 2.09576 -0.00019 -0.00089 0.00051 -0.00038 2.09538 R14 3.45654 -0.00233 -0.00802 -0.00128 -0.00922 3.44732 R15 2.09557 -0.00028 0.00222 0.00014 0.00236 2.09793 R16 2.09703 0.00028 -0.00168 0.00089 -0.00078 2.09625 R17 2.70892 -0.00242 0.00273 -0.00308 -0.00044 2.70848 R18 2.09860 0.00022 -0.00002 0.00061 0.00059 2.09919 R19 3.14862 0.00538 0.01334 0.00579 0.01909 3.16770 R20 2.77144 -0.00191 -0.00314 -0.00050 -0.00364 2.76780 A1 2.09207 0.00005 0.00013 0.00017 0.00031 2.09238 A2 2.09459 0.00010 -0.00121 0.00043 -0.00079 2.09380 A3 2.09652 -0.00015 0.00109 -0.00059 0.00049 2.09701 A4 2.10963 0.00008 -0.00068 0.00010 -0.00061 2.10902 A5 2.08484 0.00011 -0.00094 0.00056 -0.00037 2.08447 A6 2.08871 -0.00019 0.00163 -0.00066 0.00098 2.08969 A7 2.08038 -0.00032 0.00099 -0.00063 0.00033 2.08072 A8 2.04757 -0.00015 0.00114 0.00023 0.00146 2.04903 A9 2.15507 0.00047 -0.00220 0.00043 -0.00186 2.15321 A10 2.08557 0.00022 -0.00043 0.00058 0.00021 2.08578 A11 2.16613 -0.00081 -0.00082 -0.00260 -0.00368 2.16245 A12 2.03139 0.00059 0.00121 0.00198 0.00338 2.03477 A13 2.10981 -0.00002 -0.00023 -0.00018 -0.00046 2.10936 A14 2.09041 -0.00023 0.00130 -0.00086 0.00046 2.09087 A15 2.08297 0.00024 -0.00107 0.00104 -0.00001 2.08296 A16 2.08882 -0.00001 0.00027 0.00000 0.00027 2.08909 A17 2.09814 -0.00012 0.00099 -0.00052 0.00046 2.09861 A18 2.09622 0.00013 -0.00125 0.00052 -0.00073 2.09549 A19 1.92820 -0.00031 0.00166 -0.00097 0.00064 1.92884 A20 1.99655 0.00162 0.00153 0.00284 0.00428 2.00083 A21 1.90767 0.00021 -0.00548 0.00265 -0.00280 1.90487 A22 1.89015 -0.00089 0.00533 -0.00182 0.00350 1.89365 A23 1.85226 0.00031 -0.00209 0.00046 -0.00163 1.85063 A24 1.88302 -0.00105 -0.00119 -0.00338 -0.00454 1.87848 A25 1.95365 0.00005 0.00246 -0.00003 0.00258 1.95623 A26 1.98852 0.00044 -0.00411 0.00100 -0.00357 1.98496 A27 1.93765 -0.00037 -0.00058 -0.00123 -0.00176 1.93588 A28 1.78288 -0.00032 0.00024 0.00000 0.00035 1.78323 A29 1.91370 -0.00008 0.00196 -0.00164 0.00028 1.91398 A30 1.88017 0.00030 0.00022 0.00200 0.00239 1.88256 A31 2.06375 0.00049 -0.01372 0.00034 -0.01367 2.05008 A32 1.73301 -0.00173 -0.00373 -0.00366 -0.00761 1.72540 A33 1.87266 -0.00160 0.00823 -0.00367 0.00452 1.87717 A34 1.92763 -0.00026 -0.00352 -0.00222 -0.00564 1.92199 D1 -0.00185 0.00001 -0.00078 0.00048 -0.00030 -0.00215 D2 -3.13764 0.00005 -0.00084 -0.00038 -0.00121 -3.13885 D3 3.13744 0.00000 -0.00018 0.00061 0.00043 3.13787 D4 0.00165 0.00003 -0.00024 -0.00025 -0.00048 0.00117 D5 -0.00444 -0.00002 0.00151 0.00106 0.00257 -0.00187 D6 3.13617 0.00002 0.00126 0.00107 0.00233 3.13850 D7 3.13946 -0.00001 0.00092 0.00092 0.00184 3.14130 D8 -0.00312 0.00003 0.00066 0.00094 0.00160 -0.00151 D9 0.01121 0.00004 -0.00164 -0.00223 -0.00387 0.00734 D10 3.13416 0.00011 -0.00704 -0.00058 -0.00760 3.12656 D11 -3.13620 0.00000 -0.00159 -0.00136 -0.00296 -3.13916 D12 -0.01325 0.00008 -0.00699 0.00029 -0.00669 -0.01994 D13 -0.01418 -0.00008 0.00330 0.00242 0.00571 -0.00847 D14 -3.13987 -0.00009 0.00631 0.00512 0.01141 -3.12846 D15 -3.13592 -0.00015 0.00903 0.00066 0.00964 -3.12628 D16 0.02158 -0.00016 0.01204 0.00336 0.01534 0.03692 D17 0.75353 -0.00022 -0.00753 -0.00297 -0.01051 0.74302 D18 2.89161 -0.00045 0.00186 -0.00406 -0.00222 2.88939 D19 -1.27838 -0.00055 -0.00270 -0.00453 -0.00725 -1.28563 D20 -2.40757 -0.00016 -0.01315 -0.00125 -0.01439 -2.42195 D21 -0.26949 -0.00039 -0.00376 -0.00234 -0.00610 -0.27559 D22 1.84371 -0.00049 -0.00833 -0.00281 -0.01113 1.83258 D23 0.00811 0.00007 -0.00263 -0.00091 -0.00352 0.00459 D24 -3.13180 0.00000 -0.00193 -0.00130 -0.00322 -3.13502 D25 3.13500 0.00007 -0.00542 -0.00344 -0.00887 3.12613 D26 -0.00490 0.00000 -0.00472 -0.00384 -0.00857 -0.01347 D27 -2.30999 -0.00019 -0.02737 -0.00517 -0.03252 -2.34251 D28 -0.29799 -0.00028 -0.02807 -0.00453 -0.03265 -0.33065 D29 1.82833 0.00014 -0.03124 -0.00212 -0.03344 1.79489 D30 0.84705 -0.00021 -0.02444 -0.00253 -0.02695 0.82011 D31 2.85905 -0.00029 -0.02514 -0.00189 -0.02708 2.83197 D32 -1.29781 0.00013 -0.02831 0.00052 -0.02788 -1.32568 D33 0.00130 -0.00002 0.00019 -0.00084 -0.00066 0.00064 D34 -3.13931 -0.00006 0.00044 -0.00086 -0.00042 -3.13974 D35 3.14121 0.00005 -0.00051 -0.00045 -0.00096 3.14025 D36 0.00060 0.00001 -0.00026 -0.00047 -0.00072 -0.00012 D37 0.66883 -0.00078 0.00797 -0.00021 0.00775 0.67658 D38 -1.33726 0.00075 0.01068 0.00495 0.01567 -1.32159 D39 2.82745 -0.00073 0.01521 -0.00088 0.01432 2.84177 D40 0.82136 0.00080 0.01792 0.00428 0.02224 0.84360 D41 -1.45792 -0.00135 0.01486 -0.00300 0.01185 -1.44607 D42 2.81917 0.00018 0.01757 0.00217 0.01977 2.83894 D43 0.88983 -0.00003 0.02946 0.00399 0.03333 0.92316 D44 3.00007 0.00005 0.03047 0.00447 0.03483 3.03490 D45 -1.26794 -0.00006 0.03286 0.00341 0.03624 -1.23170 D46 -1.02055 0.00080 -0.01969 -0.00045 -0.01998 -1.04054 D47 0.94276 -0.00189 -0.01341 -0.00700 -0.02033 0.92242 Item Value Threshold Converged? Maximum Force 0.005382 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.051390 0.001800 NO RMS Displacement 0.012240 0.001200 NO Predicted change in Energy=-9.739944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.506533 -1.460532 -0.190968 2 6 0 -5.112289 -1.460157 -0.191670 3 6 0 -4.390558 -0.250933 -0.161466 4 6 0 -5.091989 0.965331 -0.121357 5 6 0 -6.498350 0.954245 -0.122468 6 6 0 -7.204073 -0.247904 -0.157351 7 1 0 -2.548420 -1.114752 -0.856526 8 1 0 -7.050039 -2.403383 -0.218040 9 1 0 -4.576992 -2.407945 -0.220546 10 6 0 -2.899307 -0.340506 -0.144539 11 6 0 -4.428996 2.316660 -0.103036 12 1 0 -7.047451 1.895461 -0.097658 13 1 0 -8.292173 -0.241343 -0.159526 14 1 0 -4.875336 2.989911 0.657246 15 8 0 -3.053278 2.278777 0.297237 16 16 0 -2.039137 1.223723 -0.520247 17 1 0 -4.479688 2.796895 -1.103425 18 1 0 -2.566074 -0.674484 0.860403 19 8 0 -2.138481 1.446661 -1.964427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394244 0.000000 3 C 2.437489 1.408557 0.000000 4 C 2.809020 2.426592 1.404604 0.000000 5 C 2.415763 2.784833 2.428325 1.406405 0.000000 6 C 1.399342 2.417911 2.813520 2.436008 1.394427 7 H 4.028547 2.671098 2.150061 3.367040 4.519020 8 H 1.088622 2.155283 3.421854 3.897632 3.403992 9 H 2.149789 1.088889 2.165860 3.413803 3.873701 10 C 3.777392 2.480550 1.494034 2.552176 3.824916 11 C 4.311736 3.839153 2.568545 1.505319 2.477656 12 H 3.400587 3.874773 3.416161 2.165533 1.089961 13 H 2.162388 3.405613 3.901627 3.420336 2.156062 14 H 4.815259 4.536509 3.377628 2.179928 2.717732 15 O 5.113291 4.296299 2.897957 2.461037 3.714708 16 S 5.222190 4.093341 2.798662 3.089625 4.485022 17 H 4.802745 4.399316 3.191314 2.166563 2.903899 18 H 4.153368 2.864847 2.133624 3.167505 4.368248 19 O 5.538664 4.520597 3.347289 3.514512 4.758544 6 7 8 9 10 6 C 0.000000 7 H 4.787001 0.000000 8 H 2.161827 4.725760 0.000000 9 H 3.401665 2.488358 2.473052 0.000000 10 C 4.305781 1.108829 4.635670 2.663589 0.000000 11 C 3.779020 3.984833 5.400175 4.728383 3.066301 12 H 2.149909 5.466127 4.300530 4.963625 4.712626 13 H 1.088122 5.851440 2.494141 4.301216 5.393798 14 H 4.070631 4.955230 5.880738 5.476895 3.954647 15 O 4.880561 3.619681 6.177558 4.955317 2.660737 16 S 5.382745 2.416798 6.193251 4.440669 1.824242 17 H 4.193821 4.369409 5.868006 5.280086 3.641478 18 H 4.767476 1.772567 4.925248 2.866554 1.110178 19 O 5.638909 2.820696 6.480440 4.883180 2.661731 11 12 13 14 15 11 C 0.000000 12 H 2.652121 0.000000 13 H 4.633649 2.473680 0.000000 14 H 1.109286 2.546721 4.773143 0.000000 15 O 1.433266 4.031909 5.831437 1.988771 0.000000 16 S 2.660827 5.070801 6.432495 3.542589 1.676277 17 H 1.110843 2.901302 4.965569 1.814870 2.065175 18 H 3.653167 5.254068 5.832330 4.336099 3.045698 19 O 3.077033 5.271075 6.631361 4.092086 2.577673 16 17 18 19 16 S 0.000000 17 H 2.961631 0.000000 18 H 2.405628 4.423688 0.000000 19 O 1.464659 2.836496 3.558336 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 2.986817 -0.855815 0.107486 2 6 0 1.741917 -1.446236 -0.105922 3 6 0 0.575017 -0.661523 -0.187180 4 6 0 0.676688 0.733549 -0.059309 5 6 0 1.936853 1.319274 0.157222 6 6 0 3.085834 0.533621 0.240988 7 1 0 -0.775124 -2.295481 0.173459 8 1 0 3.879078 -1.476208 0.171365 9 1 0 1.673057 -2.528311 -0.206178 10 6 0 -0.715277 -1.371959 -0.437300 11 6 0 -0.501000 1.669589 -0.112840 12 1 0 2.020418 2.400838 0.263290 13 1 0 4.054081 1.000261 0.410559 14 1 0 -0.306334 2.548099 -0.761564 15 8 0 -1.665696 1.096995 -0.721010 16 16 0 -2.207824 -0.371653 -0.121783 17 1 0 -0.782007 2.012108 0.905830 18 1 0 -0.749600 -1.702182 -1.496672 19 8 0 -2.385487 -0.288955 1.329707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1926314 0.7241755 0.6030564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4985381850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000754 0.000015 0.000059 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778429054668E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 0.000858943 -0.000095529 -0.000004887 2 6 -0.001014912 -0.000146872 -0.000292687 3 6 0.002486803 0.000428700 0.000067553 4 6 -0.000872181 0.000625284 0.000172172 5 6 -0.000357739 -0.000774550 -0.000172243 6 6 0.000293594 0.000721351 -0.000025122 7 1 0.000014428 0.000276089 -0.000235812 8 1 -0.000186697 -0.000003220 -0.000007189 9 1 0.000140963 0.000111703 0.000013110 10 6 -0.003172768 0.000643705 0.000167289 11 6 0.003457692 -0.001323663 0.000629282 12 1 0.000238295 0.000061089 0.000027651 13 1 -0.000065817 -0.000162004 0.000036618 14 1 -0.000184134 0.000337727 0.000128677 15 8 -0.005232889 0.001108030 0.000116010 16 16 0.004899869 -0.002095334 -0.000299524 17 1 -0.000469531 0.000142791 -0.000113856 18 1 0.000527237 0.000636141 -0.000423731 19 8 -0.001361155 -0.000491437 0.000216689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005232889 RMS 0.001299412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763589 RMS 0.000596647 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= -1.38D-04 DEPred=-9.74D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.9384D+00 3.5129D-01 Trust test= 1.42D+00 RLast= 1.17D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00376 0.01802 0.01842 0.01989 0.02024 Eigenvalues --- 0.02069 0.02122 0.02152 0.02210 0.02293 Eigenvalues --- 0.03356 0.05540 0.06809 0.07798 0.08162 Eigenvalues --- 0.09031 0.11872 0.12326 0.12552 0.13864 Eigenvalues --- 0.15874 0.16000 0.16010 0.16050 0.16414 Eigenvalues --- 0.21260 0.22000 0.22668 0.24064 0.24558 Eigenvalues --- 0.25052 0.30251 0.33651 0.33685 0.33717 Eigenvalues --- 0.33781 0.37151 0.37237 0.37424 0.38142 Eigenvalues --- 0.39604 0.39840 0.40579 0.42529 0.43106 Eigenvalues --- 0.46449 0.48478 0.51401 0.57404 0.58641 Eigenvalues --- 3.01630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.46689515D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75610 -0.75610 Iteration 1 RMS(Cart)= 0.00785902 RMS(Int)= 0.00006453 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00004546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 -0.00060 0.00073 -0.00110 -0.00036 2.63438 R2 2.64437 0.00009 -0.00041 0.00042 0.00003 2.64440 R3 2.05720 0.00010 0.00009 0.00015 0.00023 2.05743 R4 2.66179 0.00021 -0.00062 0.00084 0.00021 2.66200 R5 2.05770 -0.00003 -0.00017 0.00001 -0.00016 2.05754 R6 2.65432 -0.00033 0.00106 -0.00037 0.00068 2.65500 R7 2.82332 -0.00186 0.00007 -0.00270 -0.00258 2.82073 R8 2.65772 -0.00018 -0.00075 0.00009 -0.00067 2.65705 R9 2.84464 -0.00076 -0.00007 -0.00052 -0.00064 2.84400 R10 2.63508 -0.00058 0.00070 -0.00099 -0.00029 2.63479 R11 2.05973 -0.00007 -0.00015 -0.00007 -0.00022 2.05951 R12 2.05625 0.00006 0.00010 0.00007 0.00017 2.05642 R13 2.09538 -0.00004 -0.00029 0.00073 0.00045 2.09583 R14 3.44732 -0.00086 -0.00697 0.00163 -0.00529 3.44203 R15 2.09793 -0.00042 0.00178 -0.00079 0.00099 2.09892 R16 2.09625 0.00037 -0.00059 0.00129 0.00070 2.09694 R17 2.70848 -0.00251 -0.00033 -0.00403 -0.00441 2.70407 R18 2.09919 0.00019 0.00044 0.00057 0.00101 2.10020 R19 3.16770 0.00276 0.01443 0.00121 0.01562 3.18333 R20 2.76780 -0.00020 -0.00275 0.00073 -0.00202 2.76579 A1 2.09238 0.00002 0.00023 0.00009 0.00033 2.09271 A2 2.09380 0.00015 -0.00060 0.00091 0.00031 2.09410 A3 2.09701 -0.00017 0.00037 -0.00100 -0.00064 2.09637 A4 2.10902 0.00010 -0.00046 0.00043 -0.00005 2.10897 A5 2.08447 0.00013 -0.00028 0.00077 0.00049 2.08496 A6 2.08969 -0.00024 0.00074 -0.00119 -0.00044 2.08924 A7 2.08072 -0.00029 0.00025 -0.00094 -0.00070 2.08001 A8 2.04903 -0.00011 0.00110 -0.00028 0.00087 2.04990 A9 2.15321 0.00040 -0.00141 0.00129 -0.00016 2.15305 A10 2.08578 0.00020 0.00016 0.00059 0.00077 2.08655 A11 2.16245 -0.00071 -0.00278 -0.00200 -0.00493 2.15753 A12 2.03477 0.00052 0.00256 0.00139 0.00404 2.03881 A13 2.10936 0.00001 -0.00034 -0.00001 -0.00038 2.10897 A14 2.09087 -0.00025 0.00035 -0.00119 -0.00083 2.09004 A15 2.08296 0.00024 0.00000 0.00120 0.00121 2.08417 A16 2.08909 -0.00004 0.00020 -0.00015 0.00006 2.08915 A17 2.09861 -0.00015 0.00035 -0.00089 -0.00054 2.09807 A18 2.09549 0.00018 -0.00055 0.00103 0.00048 2.09596 A19 1.92884 -0.00020 0.00049 -0.00141 -0.00094 1.92791 A20 2.00083 0.00103 0.00324 0.00167 0.00487 2.00570 A21 1.90487 0.00027 -0.00212 0.00405 0.00195 1.90682 A22 1.89365 -0.00066 0.00264 -0.00331 -0.00068 1.89297 A23 1.85063 0.00025 -0.00123 0.00114 -0.00010 1.85053 A24 1.87848 -0.00076 -0.00343 -0.00219 -0.00559 1.87289 A25 1.95623 -0.00003 0.00195 -0.00075 0.00126 1.95749 A26 1.98496 0.00048 -0.00270 0.00228 -0.00067 1.98429 A27 1.93588 -0.00034 -0.00133 -0.00105 -0.00233 1.93355 A28 1.78323 -0.00017 0.00027 -0.00001 0.00032 1.78356 A29 1.91398 -0.00012 0.00021 -0.00232 -0.00212 1.91186 A30 1.88256 0.00020 0.00180 0.00190 0.00380 1.88635 A31 2.05008 0.00065 -0.01034 0.00414 -0.00636 2.04372 A32 1.72540 -0.00130 -0.00576 -0.00216 -0.00800 1.71740 A33 1.87717 -0.00148 0.00341 -0.00553 -0.00221 1.87496 A34 1.92199 -0.00038 -0.00426 -0.00168 -0.00594 1.91605 D1 -0.00215 0.00001 -0.00022 0.00044 0.00022 -0.00193 D2 -3.13885 0.00001 -0.00091 0.00020 -0.00071 -3.13955 D3 3.13787 0.00000 0.00032 0.00015 0.00047 3.13834 D4 0.00117 0.00001 -0.00037 -0.00009 -0.00046 0.00071 D5 -0.00187 0.00000 0.00194 0.00039 0.00233 0.00045 D6 3.13850 0.00002 0.00176 0.00037 0.00212 3.14062 D7 3.14130 0.00000 0.00139 0.00068 0.00207 -3.13981 D8 -0.00151 0.00002 0.00121 0.00066 0.00187 0.00036 D9 0.00734 0.00000 -0.00292 -0.00110 -0.00402 0.00332 D10 3.12656 0.00005 -0.00575 0.00210 -0.00365 3.12291 D11 -3.13916 0.00000 -0.00224 -0.00086 -0.00309 3.14094 D12 -0.01994 0.00004 -0.00506 0.00234 -0.00271 -0.02266 D13 -0.00847 -0.00002 0.00432 0.00093 0.00524 -0.00324 D14 -3.12846 -0.00001 0.00862 0.00230 0.01088 -3.11758 D15 -3.12628 -0.00006 0.00729 -0.00245 0.00482 -3.12145 D16 0.03692 -0.00005 0.01160 -0.00107 0.01047 0.04739 D17 0.74302 -0.00003 -0.00795 -0.00007 -0.00803 0.73500 D18 2.88939 -0.00030 -0.00168 -0.00433 -0.00605 2.88334 D19 -1.28563 -0.00038 -0.00548 -0.00303 -0.00852 -1.29415 D20 -2.42195 0.00000 -0.01088 0.00324 -0.00764 -2.42960 D21 -0.27559 -0.00027 -0.00461 -0.00102 -0.00566 -0.28125 D22 1.83258 -0.00035 -0.00842 0.00029 -0.00814 1.82444 D23 0.00459 0.00002 -0.00266 -0.00011 -0.00276 0.00183 D24 -3.13502 -0.00001 -0.00243 -0.00020 -0.00263 -3.13764 D25 3.12613 0.00000 -0.00671 -0.00143 -0.00814 3.11800 D26 -0.01347 -0.00003 -0.00648 -0.00152 -0.00800 -0.02147 D27 -2.34251 -0.00015 -0.02458 0.00371 -0.02084 -2.36335 D28 -0.33065 -0.00007 -0.02469 0.00469 -0.02002 -0.35066 D29 1.79489 0.00029 -0.02529 0.00803 -0.01729 1.77760 D30 0.82011 -0.00014 -0.02037 0.00506 -0.01530 0.80481 D31 2.83197 -0.00006 -0.02048 0.00603 -0.01448 2.81749 D32 -1.32568 0.00029 -0.02108 0.00937 -0.01175 -1.33743 D33 0.00064 -0.00001 -0.00050 -0.00055 -0.00106 -0.00042 D34 -3.13974 -0.00003 -0.00032 -0.00053 -0.00085 -3.14059 D35 3.14025 0.00002 -0.00072 -0.00047 -0.00119 3.13906 D36 -0.00012 0.00000 -0.00054 -0.00044 -0.00099 -0.00111 D37 0.67658 -0.00071 0.00586 -0.00201 0.00384 0.68042 D38 -1.32159 0.00072 0.01185 0.00247 0.01432 -1.30727 D39 2.84177 -0.00075 0.01082 -0.00525 0.00557 2.84733 D40 0.84360 0.00068 0.01681 -0.00077 0.01605 0.85964 D41 -1.44607 -0.00118 0.00896 -0.00669 0.00227 -1.44380 D42 2.83894 0.00026 0.01495 -0.00221 0.01275 2.85170 D43 0.92316 -0.00003 0.02520 -0.00488 0.02029 0.94345 D44 3.03490 0.00007 0.02633 -0.00463 0.02167 3.05657 D45 -1.23170 -0.00007 0.02740 -0.00648 0.02094 -1.21077 D46 -1.04054 0.00073 -0.01511 0.00474 -0.01028 -1.05082 D47 0.92242 -0.00164 -0.01537 -0.00294 -0.01822 0.90420 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.031513 0.001800 NO RMS Displacement 0.007875 0.001200 NO Predicted change in Energy=-6.991492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.505996 -1.460205 -0.194897 2 6 0 -5.111944 -1.459319 -0.197673 3 6 0 -4.390595 -0.249900 -0.161453 4 6 0 -5.093521 0.965806 -0.118098 5 6 0 -6.499521 0.954166 -0.115603 6 6 0 -7.204323 -0.248257 -0.153405 7 1 0 -2.548965 -1.114781 -0.851283 8 1 0 -7.049559 -2.403034 -0.226238 9 1 0 -4.575926 -2.406420 -0.232013 10 6 0 -2.900632 -0.337685 -0.142425 11 6 0 -4.425724 2.314469 -0.107153 12 1 0 -7.048085 1.895412 -0.085769 13 1 0 -8.292519 -0.243086 -0.151958 14 1 0 -4.877150 2.998909 0.640570 15 8 0 -3.056688 2.274821 0.307262 16 16 0 -2.035227 1.220248 -0.518679 17 1 0 -4.467934 2.783624 -1.113770 18 1 0 -2.565972 -0.666816 0.864222 19 8 0 -2.148882 1.447774 -1.960003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394056 0.000000 3 C 2.437392 1.408670 0.000000 4 C 2.808294 2.426500 1.404964 0.000000 5 C 2.415681 2.785142 2.428877 1.406050 0.000000 6 C 1.399357 2.417992 2.813740 2.435299 1.394272 7 H 4.025948 2.667353 2.148369 3.367665 4.519807 8 H 1.088747 2.155404 3.422028 3.897032 3.403758 9 H 2.149853 1.088803 2.165619 3.413618 3.873926 10 C 3.776434 2.480124 1.492669 2.551165 3.823820 11 C 4.310847 3.836740 2.565184 1.504980 2.480147 12 H 3.400873 3.874970 3.416188 2.164610 1.089843 13 H 2.162148 3.405492 3.901941 3.419964 2.156288 14 H 4.820254 4.542420 3.381529 2.180804 2.717510 15 O 5.108847 4.292184 2.893651 2.458280 3.711609 16 S 5.222781 4.092592 2.799412 3.094894 4.490344 17 H 4.796677 4.388229 3.180433 2.164991 2.910430 18 H 4.156320 2.870132 2.134263 3.165266 4.365827 19 O 5.527783 4.509627 3.337987 3.506537 4.751160 6 7 8 9 10 6 C 0.000000 7 H 4.786466 0.000000 8 H 2.161555 4.722883 0.000000 9 H 3.401811 2.482015 2.473642 0.000000 10 C 4.304635 1.109066 4.635331 2.663513 0.000000 11 C 3.780254 3.979411 5.399401 4.724928 3.059587 12 H 2.150419 5.467116 4.300741 4.963740 4.710764 13 H 1.088209 5.851267 2.493159 4.301102 5.392725 14 H 4.073110 4.956664 5.886571 5.483586 3.956332 15 O 4.876578 3.617929 6.173328 4.951052 2.655515 16 S 5.386046 2.413900 6.193321 4.437347 1.821442 17 H 4.195525 4.353034 5.861222 5.265521 3.625261 18 H 4.767081 1.773110 4.930123 2.875390 1.110703 19 O 5.630080 2.820641 6.469258 4.871478 2.656423 11 12 13 14 15 11 C 0.000000 12 H 2.655719 0.000000 13 H 4.636292 2.475111 0.000000 14 H 1.109654 2.541306 4.775289 0.000000 15 O 1.430934 4.028607 5.827922 1.987330 0.000000 16 S 2.661043 5.076614 6.436578 3.547396 1.684543 17 H 1.111380 2.915971 4.971269 1.814253 2.066356 18 H 3.645587 5.249460 5.831425 4.339252 3.033848 19 O 3.060755 5.264535 6.623618 4.075837 2.578489 16 17 18 19 16 S 0.000000 17 H 2.952345 0.000000 18 H 2.398982 4.408565 0.000000 19 O 1.463591 2.806886 3.552703 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 2.984475 -0.857862 0.108785 2 6 0 1.738741 -1.446934 -0.102241 3 6 0 0.573186 -0.660407 -0.187147 4 6 0 0.677746 0.734909 -0.060328 5 6 0 1.938791 1.319332 0.152261 6 6 0 3.086344 0.531923 0.236546 7 1 0 -0.776059 -2.294257 0.167200 8 1 0 3.875975 -1.479305 0.175160 9 1 0 1.667577 -2.529118 -0.198704 10 6 0 -0.717136 -1.367333 -0.438909 11 6 0 -0.503431 1.666461 -0.105001 12 1 0 2.023180 2.401054 0.254797 13 1 0 4.056132 0.996942 0.402281 14 1 0 -0.310628 2.556611 -0.738872 15 8 0 -1.660640 1.098263 -0.725960 16 16 0 -2.210811 -0.374554 -0.121140 17 1 0 -0.786789 1.993402 0.918710 18 1 0 -0.755807 -1.692038 -1.500385 19 8 0 -2.375973 -0.283382 1.330242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1941556 0.7248165 0.6037107 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6060599698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000267 0.000261 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) = -0.779350729410E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000596235 -0.000151130 -0.000005926 2 6 -0.000701561 -0.000071724 -0.000110891 3 6 0.001293678 0.000521528 0.000038188 4 6 -0.000435931 0.000104075 -0.000036604 5 6 -0.000219074 -0.000514178 -0.000145423 6 6 0.000134418 0.000540307 -0.000000321 7 1 0.000031800 0.000128460 -0.000230752 8 1 -0.000118598 0.000022665 -0.000006962 9 1 0.000106253 0.000048494 0.000018580 10 6 -0.001747704 -0.000437939 0.000632818 11 6 0.002336972 -0.000699926 0.000523757 12 1 0.000129429 0.000061892 0.000009479 13 1 -0.000022108 -0.000113338 0.000015697 14 1 -0.000165686 0.000226342 0.000098883 15 8 -0.002467870 0.000077735 -0.000707583 16 16 0.002358972 -0.000197300 0.001177913 17 1 -0.000357078 0.000130828 -0.000029576 18 1 0.000137477 0.000284548 -0.000363759 19 8 -0.000889622 0.000038660 -0.000877517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467870 RMS 0.000717013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657669 RMS 0.000309651 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= -9.22D-05 DEPred=-6.99D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 1.9384D+00 2.2362D-01 Trust test= 1.32D+00 RLast= 7.45D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00386 0.01794 0.01826 0.01998 0.02024 Eigenvalues --- 0.02090 0.02122 0.02152 0.02213 0.02292 Eigenvalues --- 0.03375 0.05544 0.06841 0.07462 0.08067 Eigenvalues --- 0.09004 0.11620 0.12259 0.12515 0.12812 Eigenvalues --- 0.15207 0.15998 0.16000 0.16023 0.16140 Eigenvalues --- 0.20514 0.21185 0.22000 0.22736 0.24279 Eigenvalues --- 0.24660 0.30655 0.33651 0.33684 0.33706 Eigenvalues --- 0.33773 0.36898 0.37241 0.37307 0.37954 Eigenvalues --- 0.39393 0.39757 0.40019 0.41428 0.42709 Eigenvalues --- 0.46472 0.48477 0.49249 0.56914 0.58275 Eigenvalues --- 3.02193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.03353015D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29920 -2.25779 0.95859 Iteration 1 RMS(Cart)= 0.00406320 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00006586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 -0.00041 -0.00139 -0.00002 -0.00142 2.63296 R2 2.64440 0.00010 0.00056 0.00046 0.00099 2.64540 R3 2.05743 0.00004 0.00019 0.00002 0.00021 2.05764 R4 2.66200 0.00016 0.00107 0.00026 0.00133 2.66333 R5 2.05754 0.00001 0.00000 0.00009 0.00009 2.05763 R6 2.65500 -0.00032 -0.00047 0.00001 -0.00045 2.65455 R7 2.82073 -0.00099 -0.00344 0.00022 -0.00330 2.81744 R8 2.65705 -0.00009 0.00008 0.00001 0.00011 2.65716 R9 2.84400 -0.00029 -0.00074 0.00030 -0.00038 2.84362 R10 2.63479 -0.00039 -0.00126 -0.00003 -0.00130 2.63349 R11 2.05951 -0.00001 -0.00010 0.00007 -0.00003 2.05947 R12 2.05642 0.00002 0.00009 0.00001 0.00010 2.05652 R13 2.09583 0.00007 0.00094 0.00009 0.00104 2.09687 R14 3.44203 0.00027 0.00196 0.00064 0.00254 3.44456 R15 2.09892 -0.00037 -0.00097 -0.00041 -0.00138 2.09754 R16 2.09694 0.00027 0.00165 0.00010 0.00175 2.09870 R17 2.70407 -0.00166 -0.00531 -0.00074 -0.00599 2.69809 R18 2.10020 0.00010 0.00075 0.00006 0.00082 2.10102 R19 3.18333 0.00054 0.00200 0.00064 0.00268 3.18600 R20 2.76579 0.00094 0.00087 0.00058 0.00145 2.76723 A1 2.09271 -0.00001 0.00013 -0.00004 0.00008 2.09279 A2 2.09410 0.00012 0.00116 0.00010 0.00126 2.09537 A3 2.09637 -0.00011 -0.00129 -0.00005 -0.00134 2.09503 A4 2.10897 0.00007 0.00052 0.00004 0.00059 2.10956 A5 2.08496 0.00008 0.00099 0.00003 0.00101 2.08598 A6 2.08924 -0.00016 -0.00152 -0.00007 -0.00160 2.08765 A7 2.08001 -0.00016 -0.00123 -0.00011 -0.00133 2.07868 A8 2.04990 -0.00007 -0.00026 -0.00015 -0.00049 2.04942 A9 2.15305 0.00024 0.00157 0.00025 0.00189 2.15493 A10 2.08655 0.00011 0.00081 0.00015 0.00092 2.08747 A11 2.15753 -0.00033 -0.00288 -0.00007 -0.00274 2.15478 A12 2.03881 0.00022 0.00201 -0.00008 0.00178 2.04059 A13 2.10897 0.00002 -0.00006 0.00000 -0.00003 2.10894 A14 2.09004 -0.00016 -0.00151 -0.00009 -0.00162 2.08841 A15 2.08417 0.00014 0.00158 0.00010 0.00166 2.08583 A16 2.08915 -0.00004 -0.00018 -0.00004 -0.00023 2.08892 A17 2.09807 -0.00010 -0.00114 -0.00003 -0.00117 2.09690 A18 2.09596 0.00013 0.00132 0.00008 0.00140 2.09736 A19 1.92791 -0.00004 -0.00183 0.00022 -0.00160 1.92631 A20 2.00570 0.00021 0.00223 -0.00133 0.00096 2.00666 A21 1.90682 0.00019 0.00522 -0.00006 0.00513 1.91195 A22 1.89297 -0.00025 -0.00424 -0.00009 -0.00432 1.88865 A23 1.85053 0.00011 0.00143 0.00025 0.00168 1.85221 A24 1.87289 -0.00023 -0.00291 0.00116 -0.00181 1.87108 A25 1.95749 -0.00005 -0.00084 0.00029 -0.00066 1.95683 A26 1.98429 0.00031 0.00255 -0.00066 0.00225 1.98654 A27 1.93355 -0.00021 -0.00134 -0.00053 -0.00195 1.93160 A28 1.78356 -0.00002 0.00008 0.00051 0.00050 1.78406 A29 1.91186 -0.00011 -0.00302 -0.00047 -0.00348 1.90838 A30 1.88635 0.00010 0.00265 0.00095 0.00347 1.88982 A31 2.04372 0.00041 0.00484 -0.00180 0.00329 2.04701 A32 1.71740 -0.00051 -0.00309 -0.00047 -0.00344 1.71396 A33 1.87496 -0.00071 -0.00720 0.00063 -0.00652 1.86845 A34 1.91605 -0.00038 -0.00232 -0.00195 -0.00438 1.91167 D1 -0.00193 0.00000 0.00057 0.00002 0.00059 -0.00134 D2 -3.13955 -0.00001 0.00024 -0.00023 0.00000 -3.13955 D3 3.13834 0.00000 0.00020 0.00003 0.00024 3.13858 D4 0.00071 -0.00001 -0.00013 -0.00021 -0.00035 0.00036 D5 0.00045 0.00001 0.00056 -0.00016 0.00041 0.00086 D6 3.14062 0.00001 0.00053 0.00003 0.00056 3.14118 D7 -3.13981 0.00000 0.00093 -0.00017 0.00076 -3.13906 D8 0.00036 0.00001 0.00089 0.00002 0.00091 0.00126 D9 0.00332 -0.00001 -0.00152 0.00034 -0.00118 0.00214 D10 3.12291 0.00000 0.00255 0.00016 0.00269 3.12560 D11 3.14094 0.00000 -0.00118 0.00059 -0.00059 3.14035 D12 -0.02266 0.00002 0.00289 0.00041 0.00328 -0.01937 D13 -0.00324 0.00001 0.00133 -0.00056 0.00078 -0.00246 D14 -3.11758 0.00002 0.00321 -0.00076 0.00249 -3.11509 D15 -3.12145 0.00000 -0.00297 -0.00036 -0.00331 -3.12476 D16 0.04739 0.00001 -0.00110 -0.00056 -0.00160 0.04579 D17 0.73500 0.00009 -0.00036 0.00074 0.00039 0.73538 D18 2.88334 -0.00012 -0.00573 -0.00021 -0.00591 2.87743 D19 -1.29415 -0.00013 -0.00412 0.00034 -0.00375 -1.29790 D20 -2.42960 0.00010 0.00386 0.00054 0.00440 -2.42520 D21 -0.28125 -0.00011 -0.00151 -0.00041 -0.00190 -0.28316 D22 1.82444 -0.00012 0.00010 0.00015 0.00026 1.82470 D23 0.00183 0.00000 -0.00021 0.00043 0.00021 0.00204 D24 -3.13764 0.00000 -0.00033 0.00004 -0.00030 -3.13794 D25 3.11800 -0.00002 -0.00207 0.00062 -0.00146 3.11654 D26 -0.02147 -0.00002 -0.00218 0.00022 -0.00196 -0.02344 D27 -2.36335 -0.00007 0.00410 -0.00136 0.00270 -2.36064 D28 -0.35066 0.00006 0.00530 -0.00094 0.00438 -0.34628 D29 1.77760 0.00026 0.00960 -0.00057 0.00907 1.78668 D30 0.80481 -0.00006 0.00595 -0.00156 0.00438 0.80918 D31 2.81749 0.00007 0.00715 -0.00114 0.00606 2.82355 D32 -1.33743 0.00027 0.01146 -0.00077 0.01075 -1.32668 D33 -0.00042 -0.00001 -0.00074 -0.00007 -0.00080 -0.00122 D34 -3.14059 -0.00001 -0.00070 -0.00026 -0.00095 -3.14154 D35 3.13906 0.00000 -0.00063 0.00033 -0.00031 3.13875 D36 -0.00111 -0.00001 -0.00059 0.00014 -0.00046 -0.00157 D37 0.68042 -0.00036 -0.00243 0.00233 -0.00007 0.68035 D38 -1.30727 0.00048 0.00359 0.00446 0.00801 -1.29926 D39 2.84733 -0.00046 -0.00649 0.00159 -0.00487 2.84246 D40 0.85964 0.00038 -0.00047 0.00372 0.00320 0.86285 D41 -1.44380 -0.00057 -0.00841 0.00242 -0.00595 -1.44975 D42 2.85170 0.00027 -0.00238 0.00455 0.00213 2.85383 D43 0.94345 -0.00004 -0.00558 0.00308 -0.00244 0.94101 D44 3.05657 0.00005 -0.00523 0.00341 -0.00175 3.05482 D45 -1.21077 -0.00005 -0.00754 0.00350 -0.00405 -1.21482 D46 -1.05082 0.00034 0.00580 -0.00398 0.00167 -1.04914 D47 0.90420 -0.00080 -0.00418 -0.00409 -0.00835 0.89585 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.022712 0.001800 NO RMS Displacement 0.004065 0.001200 NO Predicted change in Energy=-2.203960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504648 -1.459691 -0.196822 2 6 0 -5.111344 -1.458367 -0.196574 3 6 0 -4.389386 -0.248583 -0.157356 4 6 0 -5.093575 0.966173 -0.115563 5 6 0 -6.499632 0.954355 -0.116589 6 6 0 -7.203802 -0.247585 -0.156115 7 1 0 -2.551693 -1.113305 -0.850830 8 1 0 -7.049092 -2.402069 -0.230211 9 1 0 -4.573970 -2.404778 -0.230294 10 6 0 -2.901222 -0.337335 -0.138830 11 6 0 -4.423664 2.313565 -0.104940 12 1 0 -7.046850 1.896394 -0.087644 13 1 0 -8.292058 -0.244137 -0.156546 14 1 0 -4.873763 2.998439 0.644563 15 8 0 -3.056314 2.274492 0.304131 16 16 0 -2.032651 1.219013 -0.520818 17 1 0 -4.473386 2.784563 -1.110829 18 1 0 -2.561210 -0.665074 0.865668 19 8 0 -2.160900 1.439658 -1.962765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.437760 1.409375 0.000000 4 C 2.807587 2.425958 1.404728 0.000000 5 C 2.415384 2.784775 2.429375 1.406107 0.000000 6 C 1.399884 2.417852 2.814416 2.434730 1.393584 7 H 4.021636 2.664382 2.146105 3.365414 4.516697 8 H 1.088858 2.155591 3.422988 3.896440 3.402999 9 H 2.149843 1.088853 2.165310 3.412691 3.873613 10 C 3.774616 2.478848 1.490924 2.550703 3.823286 11 C 4.310034 3.835202 2.562913 1.504779 2.481377 12 H 3.401354 3.874593 3.415831 2.163648 1.089827 13 H 2.161951 3.404835 3.902675 3.420062 2.156564 14 H 4.821062 4.541704 3.379474 2.180874 2.720493 15 O 5.107454 4.290465 2.890668 2.457291 3.711632 16 S 5.222947 4.092902 2.800025 3.097970 4.493035 17 H 4.793238 4.386948 3.180589 2.163731 2.905830 18 H 4.160649 2.874170 2.135947 3.168068 4.370189 19 O 5.512977 4.497010 3.328034 3.498132 4.740093 6 7 8 9 10 6 C 0.000000 7 H 4.782700 0.000000 8 H 2.161302 4.719395 0.000000 9 H 3.402205 2.478422 2.475124 0.000000 10 C 4.303551 1.109614 4.634254 2.660973 0.000000 11 C 3.780380 3.975433 5.398682 4.722400 3.057163 12 H 2.150807 5.463256 4.300827 4.963422 4.709394 13 H 1.088262 5.847160 2.491398 4.300929 5.391671 14 H 4.075149 4.953245 5.887510 5.481788 3.953733 15 O 4.875896 3.614657 6.172360 4.948177 2.653659 16 S 5.387459 2.412056 6.193656 4.435602 1.822785 17 H 4.190534 4.353605 5.857552 5.264477 3.628048 18 H 4.772001 1.774082 4.935503 2.877309 1.109972 19 O 5.616193 2.811892 6.454071 4.858400 2.651889 11 12 13 14 15 11 C 0.000000 12 H 2.656206 0.000000 13 H 4.637777 2.477330 0.000000 14 H 1.110583 2.544197 4.779207 0.000000 15 O 1.427765 4.027508 5.828271 1.985727 0.000000 16 S 2.662319 5.078255 6.438453 3.549138 1.685960 17 H 1.111812 2.908344 4.966481 1.813131 2.066490 18 H 3.644599 5.252703 5.836500 4.337985 3.033397 19 O 3.055377 5.253302 6.609742 4.072785 2.576340 16 17 18 19 16 S 0.000000 17 H 2.959096 0.000000 18 H 2.398229 4.411684 0.000000 19 O 1.464358 2.807518 3.548264 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 -0.859267 0.109273 2 6 0 1.736641 -1.446621 -0.104117 3 6 0 0.571144 -0.659048 -0.191782 4 6 0 0.677886 0.735732 -0.063497 5 6 0 1.939046 1.318947 0.152078 6 6 0 3.085211 0.530880 0.237725 7 1 0 -0.775875 -2.290696 0.167429 8 1 0 3.873470 -1.480651 0.177618 9 1 0 1.663400 -2.528662 -0.201197 10 6 0 -0.717688 -1.365450 -0.442307 11 6 0 -0.504158 1.665867 -0.107979 12 1 0 2.022424 2.400679 0.255155 13 1 0 4.055896 0.993646 0.404857 14 1 0 -0.312230 2.555852 -0.743969 15 8 0 -1.661252 1.098865 -0.722924 16 16 0 -2.213508 -0.375197 -0.119091 17 1 0 -0.781004 1.998015 0.916305 18 1 0 -0.762521 -1.691523 -1.502356 19 8 0 -2.362195 -0.283833 1.334831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1928777 0.7256595 0.6044931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6917296567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000471 0.000101 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779700398434E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110981 -0.000058534 -0.000005571 2 6 -0.000145487 -0.000031421 0.000026470 3 6 -0.000045379 0.000249734 -0.000041358 4 6 0.000111552 -0.000157664 -0.000061463 5 6 -0.000098292 -0.000080990 -0.000030803 6 6 0.000001680 0.000111798 0.000009299 7 1 0.000029616 0.000006174 -0.000009065 8 1 -0.000009189 0.000021160 0.000000621 9 1 0.000013843 -0.000005685 0.000005981 10 6 0.000110467 -0.000246467 0.000297688 11 6 0.000363005 -0.000062434 0.000084277 12 1 -0.000005129 0.000016213 -0.000010102 13 1 0.000011726 -0.000018018 -0.000006972 14 1 -0.000019894 0.000014382 0.000022888 15 8 -0.000281857 0.000145289 -0.000051985 16 16 0.000222516 -0.000206184 0.000361087 17 1 -0.000076189 0.000041102 -0.000002573 18 1 -0.000116570 0.000028409 -0.000098746 19 8 -0.000177401 0.000233134 -0.000489672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489672 RMS 0.000143066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532844 RMS 0.000077265 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= -3.50D-05 DEPred=-2.20D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.9384D+00 9.1033D-02 Trust test= 1.59D+00 RLast= 3.03D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00364 0.01811 0.01819 0.01998 0.02024 Eigenvalues --- 0.02051 0.02123 0.02153 0.02212 0.02291 Eigenvalues --- 0.03174 0.05230 0.06556 0.06978 0.08064 Eigenvalues --- 0.08857 0.11726 0.12205 0.12449 0.12947 Eigenvalues --- 0.14548 0.15994 0.16000 0.16026 0.16106 Eigenvalues --- 0.21030 0.21963 0.22007 0.22765 0.24439 Eigenvalues --- 0.24652 0.30984 0.33650 0.33684 0.33715 Eigenvalues --- 0.33770 0.35813 0.37238 0.37264 0.38012 Eigenvalues --- 0.39024 0.39727 0.40074 0.41219 0.42847 Eigenvalues --- 0.46312 0.47768 0.48482 0.56079 0.58869 Eigenvalues --- 3.00952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.01081438D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13566 -2.53020 2.41531 -1.02077 Iteration 1 RMS(Cart)= 0.00229214 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00007037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00009 -0.00013 -0.00024 -0.00035 2.63261 R2 2.64540 0.00002 0.00054 -0.00043 0.00013 2.64553 R3 2.05764 -0.00001 0.00003 -0.00010 -0.00007 2.05758 R4 2.66333 0.00007 0.00038 -0.00008 0.00029 2.66362 R5 2.05763 0.00001 0.00011 -0.00006 0.00005 2.05768 R6 2.65455 -0.00013 -0.00002 -0.00047 -0.00050 2.65405 R7 2.81744 0.00004 -0.00005 0.00021 0.00023 2.81767 R8 2.65716 0.00008 0.00004 0.00024 0.00027 2.65742 R9 2.84362 0.00003 0.00036 0.00000 0.00030 2.84392 R10 2.63349 -0.00008 -0.00013 -0.00019 -0.00031 2.63318 R11 2.05947 0.00002 0.00007 0.00000 0.00007 2.05954 R12 2.05652 -0.00001 0.00001 -0.00008 -0.00006 2.05645 R13 2.09687 0.00001 0.00017 -0.00012 0.00005 2.09692 R14 3.44456 0.00015 0.00085 -0.00004 0.00087 3.44544 R15 2.09754 -0.00013 -0.00055 -0.00015 -0.00069 2.09685 R16 2.09870 0.00003 0.00022 -0.00004 0.00018 2.09888 R17 2.69809 -0.00026 -0.00110 0.00011 -0.00105 2.69703 R18 2.10102 0.00002 0.00011 0.00010 0.00021 2.10123 R19 3.18600 0.00009 0.00074 0.00021 0.00091 3.18691 R20 2.76723 0.00053 0.00075 0.00009 0.00083 2.76807 A1 2.09279 -0.00001 -0.00005 0.00002 -0.00002 2.09277 A2 2.09537 0.00002 0.00019 0.00010 0.00029 2.09566 A3 2.09503 -0.00002 -0.00014 -0.00012 -0.00027 2.09476 A4 2.10956 0.00002 0.00011 0.00007 0.00016 2.10971 A5 2.08598 0.00000 0.00009 -0.00001 0.00009 2.08607 A6 2.08765 -0.00002 -0.00020 -0.00006 -0.00025 2.08740 A7 2.07868 -0.00002 -0.00019 0.00000 -0.00020 2.07848 A8 2.04942 -0.00003 -0.00028 0.00005 -0.00015 2.04927 A9 2.15493 0.00005 0.00047 -0.00005 0.00036 2.15529 A10 2.08747 0.00000 0.00018 -0.00010 0.00013 2.08760 A11 2.15478 0.00003 0.00000 0.00001 -0.00020 2.15458 A12 2.04059 -0.00004 -0.00016 0.00008 0.00008 2.04067 A13 2.10894 0.00001 0.00004 0.00001 0.00001 2.10895 A14 2.08841 -0.00001 -0.00022 0.00007 -0.00013 2.08829 A15 2.08583 0.00000 0.00019 -0.00009 0.00012 2.08595 A16 2.08892 -0.00001 -0.00006 -0.00001 -0.00007 2.08885 A17 2.09690 -0.00001 -0.00011 -0.00012 -0.00023 2.09666 A18 2.09736 0.00002 0.00018 0.00013 0.00030 2.09767 A19 1.92631 0.00002 0.00015 -0.00004 0.00008 1.92639 A20 2.00666 -0.00015 -0.00133 -0.00015 -0.00156 2.00510 A21 1.91195 0.00003 0.00025 0.00012 0.00040 1.91235 A22 1.88865 0.00003 -0.00038 -0.00001 -0.00042 1.88823 A23 1.85221 0.00000 0.00038 0.00011 0.00050 1.85271 A24 1.87108 0.00009 0.00111 0.00000 0.00117 1.87225 A25 1.95683 -0.00001 0.00013 -0.00025 0.00000 1.95683 A26 1.98654 0.00004 -0.00015 0.00021 -0.00032 1.98622 A27 1.93160 -0.00003 -0.00076 0.00026 -0.00042 1.93118 A28 1.78406 0.00000 0.00048 -0.00030 0.00028 1.78434 A29 1.90838 -0.00002 -0.00071 0.00000 -0.00073 1.90765 A30 1.88982 0.00003 0.00108 0.00004 0.00126 1.89107 A31 2.04701 -0.00006 -0.00135 -0.00051 -0.00212 2.04489 A32 1.71396 0.00005 -0.00053 -0.00014 -0.00080 1.71315 A33 1.86845 0.00010 0.00029 0.00026 0.00048 1.86893 A34 1.91167 -0.00015 -0.00245 -0.00045 -0.00277 1.90890 D1 -0.00134 0.00000 0.00006 -0.00028 -0.00021 -0.00155 D2 -3.13955 0.00000 -0.00024 0.00040 0.00017 -3.13939 D3 3.13858 0.00000 0.00005 -0.00045 -0.00041 3.13817 D4 0.00036 0.00000 -0.00025 0.00022 -0.00003 0.00034 D5 0.00086 -0.00001 -0.00016 -0.00025 -0.00042 0.00044 D6 3.14118 -0.00001 0.00005 -0.00043 -0.00038 3.14080 D7 -3.13906 0.00000 -0.00015 -0.00007 -0.00023 -3.13928 D8 0.00126 0.00000 0.00006 -0.00025 -0.00019 0.00108 D9 0.00214 0.00001 0.00032 0.00067 0.00100 0.00313 D10 3.12560 0.00002 0.00038 0.00070 0.00110 3.12670 D11 3.14035 0.00000 0.00062 0.00000 0.00062 3.14097 D12 -0.01937 0.00001 0.00068 0.00002 0.00072 -0.01866 D13 -0.00246 -0.00001 -0.00059 -0.00054 -0.00114 -0.00360 D14 -3.11509 -0.00001 -0.00071 -0.00048 -0.00123 -3.11633 D15 -3.12476 -0.00002 -0.00064 -0.00057 -0.00124 -3.12600 D16 0.04579 -0.00002 -0.00076 -0.00051 -0.00133 0.04446 D17 0.73538 0.00004 0.00091 -0.00016 0.00074 0.73613 D18 2.87743 -0.00002 -0.00054 -0.00032 -0.00090 2.87653 D19 -1.29790 0.00002 0.00022 -0.00034 -0.00015 -1.29805 D20 -2.42520 0.00004 0.00097 -0.00013 0.00084 -2.42435 D21 -0.28316 -0.00002 -0.00049 -0.00029 -0.00080 -0.28395 D22 1.82470 0.00002 0.00028 -0.00031 -0.00005 1.82465 D23 0.00204 0.00001 0.00049 0.00002 0.00053 0.00256 D24 -3.13794 0.00001 0.00004 0.00071 0.00076 -3.13717 D25 3.11654 0.00001 0.00064 -0.00004 0.00061 3.11715 D26 -0.02344 0.00001 0.00019 0.00066 0.00084 -0.02259 D27 -2.36064 0.00000 -0.00106 0.00093 -0.00009 -2.36073 D28 -0.34628 0.00001 -0.00044 0.00052 0.00005 -0.34623 D29 1.78668 0.00006 0.00028 0.00092 0.00115 1.78782 D30 0.80918 0.00000 -0.00120 0.00100 -0.00018 0.80900 D31 2.82355 0.00001 -0.00058 0.00058 -0.00004 2.82351 D32 -1.32668 0.00005 0.00014 0.00098 0.00106 -1.32562 D33 -0.00122 0.00000 -0.00011 0.00038 0.00026 -0.00096 D34 -3.14154 0.00000 -0.00033 0.00056 0.00023 -3.14132 D35 3.13875 0.00000 0.00033 -0.00031 0.00003 3.13878 D36 -0.00157 0.00000 0.00012 -0.00013 -0.00001 -0.00158 D37 0.68035 0.00003 0.00247 0.00085 0.00329 0.68364 D38 -1.29926 0.00015 0.00511 0.00132 0.00648 -1.29278 D39 2.84246 -0.00003 0.00132 0.00068 0.00197 2.84443 D40 0.86285 0.00009 0.00396 0.00115 0.00516 0.86801 D41 -1.44975 0.00003 0.00218 0.00080 0.00293 -1.44682 D42 2.85383 0.00014 0.00482 0.00127 0.00612 2.85995 D43 0.94101 -0.00002 0.00295 -0.00001 0.00287 0.94388 D44 3.05482 -0.00002 0.00335 -0.00039 0.00288 3.05770 D45 -1.21482 -0.00003 0.00320 -0.00052 0.00269 -1.21213 D46 -1.04914 -0.00005 -0.00416 -0.00055 -0.00455 -1.05370 D47 0.89585 0.00004 -0.00483 -0.00046 -0.00519 0.89066 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017583 0.001800 NO RMS Displacement 0.002293 0.001200 NO Predicted change in Energy=-4.444140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504355 -1.459526 -0.196664 2 6 0 -5.111238 -1.458467 -0.195255 3 6 0 -4.388815 -0.248763 -0.156644 4 6 0 -5.092732 0.965866 -0.115441 5 6 0 -6.498931 0.954432 -0.117822 6 6 0 -7.203321 -0.247182 -0.157491 7 1 0 -2.551347 -1.114117 -0.850508 8 1 0 -7.049205 -2.401632 -0.229941 9 1 0 -4.573918 -2.404973 -0.227938 10 6 0 -2.900566 -0.338206 -0.138251 11 6 0 -4.422287 2.313161 -0.103951 12 1 0 -7.045812 1.896743 -0.090046 13 1 0 -8.291542 -0.243748 -0.159198 14 1 0 -4.873027 2.998190 0.645168 15 8 0 -3.055921 2.273109 0.306372 16 16 0 -2.033600 1.218927 -0.522874 17 1 0 -4.472065 2.784494 -1.109806 18 1 0 -2.560276 -0.665392 0.865927 19 8 0 -2.170205 1.442808 -1.964002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393118 0.000000 3 C 2.437839 1.409528 0.000000 4 C 2.807454 2.425717 1.404464 0.000000 5 C 2.415251 2.784559 2.429358 1.406248 0.000000 6 C 1.399952 2.417736 2.814507 2.434715 1.393418 7 H 4.021579 2.664766 2.146292 3.365306 4.516541 8 H 1.088822 2.155569 3.423141 3.896272 3.402725 9 H 2.149753 1.088878 2.165315 3.412386 3.873423 10 C 3.774661 2.478972 1.491047 2.550826 3.823554 11 C 4.310078 3.835123 2.562685 1.504937 2.481691 12 H 3.401335 3.874413 3.415738 2.163724 1.089862 13 H 2.161841 3.404582 3.902732 3.420156 2.156572 14 H 4.820906 4.541458 3.379359 2.181086 2.720783 15 O 5.106594 4.289594 2.889779 2.456707 3.711221 16 S 5.221894 4.092387 2.799156 3.096503 4.491460 17 H 4.793301 4.387216 3.180581 2.163654 2.905399 18 H 4.161191 2.874454 2.136068 3.168189 4.370881 19 O 5.507439 4.493944 3.324181 3.490819 4.731254 6 7 8 9 10 6 C 0.000000 7 H 4.782542 0.000000 8 H 2.161170 4.719484 0.000000 9 H 3.402174 2.478849 2.475290 0.000000 10 C 4.303760 1.109640 4.634365 2.660765 0.000000 11 C 3.780526 3.975424 5.398690 4.722198 3.057214 12 H 2.150760 5.462947 4.300652 4.963268 4.709606 13 H 1.088228 5.846819 2.490958 4.300738 5.391844 14 H 4.075164 4.953616 5.887244 5.481418 3.954224 15 O 4.875239 3.614729 6.171478 4.947145 2.653449 16 S 5.386000 2.412157 6.192782 4.435409 1.823247 17 H 4.190193 4.353798 5.857620 5.264848 3.628331 18 H 4.772856 1.774143 4.936187 2.877054 1.109604 19 O 5.608190 2.814783 6.449134 4.857692 2.653075 11 12 13 14 15 11 C 0.000000 12 H 2.656405 0.000000 13 H 4.638100 2.477564 0.000000 14 H 1.110680 2.544547 4.779478 0.000000 15 O 1.427208 4.027161 5.827782 1.985547 0.000000 16 S 2.660577 5.076322 6.436887 3.548583 1.686443 17 H 1.111925 2.907264 4.966116 1.812835 2.067012 18 H 3.644108 5.253423 5.837472 4.338131 3.032087 19 O 3.047815 5.243025 6.600951 4.065985 2.574586 16 17 18 19 16 S 0.000000 17 H 2.956620 0.000000 18 H 2.399336 4.411368 0.000000 19 O 1.464799 2.797916 3.550375 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 2.981701 -0.857506 0.109513 2 6 0 1.737187 -1.445871 -0.104475 3 6 0 0.570737 -0.659454 -0.192295 4 6 0 0.676337 0.735211 -0.064705 5 6 0 1.936930 1.319674 0.151720 6 6 0 3.083635 0.532783 0.238236 7 1 0 -0.774808 -2.292158 0.168755 8 1 0 3.873881 -1.477834 0.178359 9 1 0 1.664843 -2.527991 -0.201622 10 6 0 -0.717438 -1.367569 -0.442099 11 6 0 -0.506635 1.664337 -0.110934 12 1 0 2.019066 2.401522 0.254958 13 1 0 4.053854 0.996144 0.406203 14 1 0 -0.314819 2.554252 -0.747226 15 8 0 -1.661923 1.095733 -0.726501 16 16 0 -2.213099 -0.376892 -0.116852 17 1 0 -0.783771 1.997539 0.913052 18 1 0 -0.762602 -1.694259 -1.501559 19 8 0 -2.355675 -0.277806 1.337620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1922415 0.7262319 0.6051269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7382329080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000771 -0.000183 -0.000240 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779730862204E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000048729 -0.000072320 -0.000007274 2 6 -0.000005461 -0.000053258 -0.000016276 3 6 -0.000019110 0.000006972 0.000006388 4 6 0.000041548 0.000021083 -0.000049187 5 6 -0.000039234 0.000015972 -0.000035902 6 6 -0.000028215 0.000082947 0.000014823 7 1 0.000012352 -0.000001677 0.000040249 8 1 -0.000001622 -0.000008402 0.000006518 9 1 0.000005483 -0.000004077 0.000008678 10 6 0.000087255 0.000006254 0.000011513 11 6 -0.000117447 -0.000012525 0.000053771 12 1 0.000005817 0.000001335 0.000001296 13 1 -0.000007811 0.000002621 -0.000003395 14 1 -0.000007809 -0.000021862 0.000025113 15 8 0.000049764 0.000138801 0.000013131 16 16 0.000085386 -0.000254219 0.000120069 17 1 0.000003019 0.000022966 0.000011578 18 1 -0.000054353 0.000033957 -0.000002287 19 8 -0.000058291 0.000095434 -0.000198805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254219 RMS 0.000062098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215615 RMS 0.000034080 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= -3.05D-06 DEPred=-4.44D-07 R= 6.85D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.9384D+00 4.6801D-02 Trust test= 6.85D+00 RLast= 1.56D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.01286 0.01816 0.01844 0.02012 Eigenvalues --- 0.02026 0.02127 0.02153 0.02200 0.02289 Eigenvalues --- 0.02409 0.05645 0.06316 0.06838 0.08098 Eigenvalues --- 0.08440 0.11732 0.12242 0.12428 0.12984 Eigenvalues --- 0.14835 0.15997 0.16000 0.16020 0.16094 Eigenvalues --- 0.20871 0.21037 0.22000 0.22779 0.24115 Eigenvalues --- 0.24643 0.30050 0.33649 0.33684 0.33709 Eigenvalues --- 0.33770 0.35275 0.37226 0.37270 0.37935 Eigenvalues --- 0.39037 0.39730 0.39837 0.41262 0.42113 Eigenvalues --- 0.45766 0.48475 0.49649 0.54383 0.58026 Eigenvalues --- 2.94952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.83698710D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85536 0.82727 -1.53245 1.46034 -0.61051 Iteration 1 RMS(Cart)= 0.00130232 RMS(Int)= 0.00004220 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00004219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00000 -0.00003 -0.00015 -0.00017 2.63244 R2 2.64553 0.00010 0.00031 -0.00009 0.00023 2.64576 R3 2.05758 0.00001 0.00002 -0.00004 -0.00001 2.05756 R4 2.66362 0.00004 0.00018 0.00000 0.00018 2.66381 R5 2.05768 0.00001 0.00006 -0.00003 0.00003 2.05771 R6 2.65405 0.00004 0.00005 -0.00024 -0.00019 2.65386 R7 2.81767 0.00003 -0.00003 0.00009 0.00010 2.81777 R8 2.65742 0.00002 0.00000 0.00016 0.00015 2.65757 R9 2.84392 -0.00001 0.00018 -0.00001 0.00014 2.84406 R10 2.63318 0.00000 -0.00003 -0.00013 -0.00016 2.63302 R11 2.05954 0.00000 0.00004 -0.00002 0.00002 2.05956 R12 2.05645 0.00001 0.00001 -0.00002 -0.00001 2.05644 R13 2.09692 -0.00002 0.00009 -0.00008 0.00001 2.09692 R14 3.44544 -0.00003 0.00048 -0.00018 0.00034 3.44578 R15 2.09685 -0.00003 -0.00025 -0.00010 -0.00035 2.09650 R16 2.09888 0.00001 0.00010 0.00001 0.00011 2.09899 R17 2.69703 0.00008 -0.00046 0.00020 -0.00030 2.69673 R18 2.10123 0.00000 0.00002 0.00007 0.00009 2.10133 R19 3.18691 0.00012 0.00007 0.00049 0.00054 3.18746 R20 2.76807 0.00022 0.00036 -0.00001 0.00035 2.76842 A1 2.09277 0.00000 -0.00003 0.00000 -0.00003 2.09274 A2 2.09566 0.00000 0.00007 0.00005 0.00012 2.09578 A3 2.09476 0.00000 -0.00004 -0.00005 -0.00010 2.09466 A4 2.10971 -0.00002 0.00005 -0.00002 0.00001 2.10973 A5 2.08607 0.00001 0.00003 0.00005 0.00009 2.08616 A6 2.08740 0.00001 -0.00008 -0.00003 -0.00010 2.08729 A7 2.07848 0.00002 -0.00008 0.00009 0.00000 2.07848 A8 2.04927 -0.00002 -0.00016 -0.00005 -0.00016 2.04910 A9 2.15529 0.00001 0.00024 -0.00004 0.00016 2.15545 A10 2.08760 0.00000 0.00008 -0.00010 0.00001 2.08761 A11 2.15458 0.00002 0.00010 0.00021 0.00017 2.15475 A12 2.04067 -0.00002 -0.00016 -0.00010 -0.00017 2.04050 A13 2.10895 -0.00001 0.00003 0.00000 0.00000 2.10895 A14 2.08829 0.00000 -0.00011 0.00000 -0.00009 2.08819 A15 2.08595 0.00001 0.00008 0.00000 0.00009 2.08604 A16 2.08885 0.00001 -0.00003 0.00002 0.00000 2.08885 A17 2.09666 0.00000 -0.00003 -0.00008 -0.00011 2.09656 A18 2.09767 -0.00001 0.00006 0.00005 0.00011 2.09778 A19 1.92639 -0.00001 0.00009 -0.00015 -0.00008 1.92632 A20 2.00510 0.00000 -0.00064 0.00001 -0.00069 2.00442 A21 1.91235 -0.00001 0.00008 0.00008 0.00017 1.91253 A22 1.88823 0.00000 -0.00017 0.00000 -0.00018 1.88805 A23 1.85271 0.00000 0.00016 0.00006 0.00023 1.85294 A24 1.87225 0.00002 0.00058 0.00001 0.00063 1.87288 A25 1.95683 -0.00001 0.00006 -0.00035 -0.00023 1.95660 A26 1.98622 -0.00001 -0.00002 0.00053 0.00028 1.98650 A27 1.93118 0.00001 -0.00036 0.00016 -0.00015 1.93103 A28 1.78434 0.00002 0.00024 -0.00007 0.00023 1.78457 A29 1.90765 0.00000 -0.00030 0.00000 -0.00031 1.90735 A30 1.89107 -0.00002 0.00041 -0.00031 0.00019 1.89127 A31 2.04489 -0.00002 -0.00039 0.00023 -0.00032 2.04457 A32 1.71315 0.00001 -0.00008 0.00013 -0.00004 1.71311 A33 1.86893 0.00005 0.00012 0.00025 0.00033 1.86925 A34 1.90890 -0.00003 -0.00098 -0.00035 -0.00126 1.90764 D1 -0.00155 0.00000 0.00006 -0.00005 0.00001 -0.00154 D2 -3.13939 0.00000 -0.00016 0.00012 -0.00003 -3.13941 D3 3.13817 0.00000 0.00008 -0.00006 0.00002 3.13820 D4 0.00034 0.00000 -0.00014 0.00012 -0.00002 0.00032 D5 0.00044 0.00000 -0.00007 -0.00021 -0.00029 0.00016 D6 3.14080 0.00000 0.00005 -0.00029 -0.00024 3.14056 D7 -3.13928 -0.00001 -0.00009 -0.00021 -0.00030 -3.13958 D8 0.00108 0.00000 0.00004 -0.00029 -0.00025 0.00083 D9 0.00313 0.00000 0.00011 0.00039 0.00050 0.00363 D10 3.12670 0.00000 0.00013 0.00050 0.00065 3.12735 D11 3.14097 0.00001 0.00033 0.00021 0.00054 3.14151 D12 -0.01866 0.00001 0.00036 0.00033 0.00069 -0.01796 D13 -0.00360 -0.00001 -0.00027 -0.00046 -0.00074 -0.00433 D14 -3.11633 -0.00002 -0.00041 -0.00093 -0.00137 -3.11770 D15 -3.12600 -0.00001 -0.00029 -0.00058 -0.00089 -3.12689 D16 0.04446 -0.00002 -0.00043 -0.00106 -0.00153 0.04293 D17 0.73613 -0.00001 0.00057 -0.00043 0.00013 0.73626 D18 2.87653 -0.00002 -0.00012 -0.00054 -0.00068 2.87585 D19 -1.29805 -0.00001 0.00028 -0.00046 -0.00021 -1.29825 D20 -2.42435 -0.00001 0.00059 -0.00031 0.00029 -2.42407 D21 -0.28395 -0.00002 -0.00009 -0.00042 -0.00052 -0.28448 D22 1.82465 -0.00001 0.00030 -0.00034 -0.00005 1.82460 D23 0.00256 0.00001 0.00026 0.00021 0.00047 0.00304 D24 -3.13717 0.00000 -0.00005 0.00035 0.00031 -3.13687 D25 3.11715 0.00002 0.00042 0.00065 0.00107 3.11822 D26 -0.02259 0.00001 0.00011 0.00079 0.00090 -0.02169 D27 -2.36073 0.00002 -0.00028 0.00220 0.00194 -2.35880 D28 -0.34623 0.00004 0.00006 0.00222 0.00226 -0.34397 D29 1.78782 0.00001 0.00030 0.00233 0.00260 1.79043 D30 0.80900 0.00001 -0.00043 0.00174 0.00132 0.81032 D31 2.82351 0.00002 -0.00009 0.00176 0.00164 2.82515 D32 -1.32562 0.00000 0.00015 0.00187 0.00198 -1.32364 D33 -0.00096 0.00000 -0.00009 0.00013 0.00004 -0.00092 D34 -3.14132 0.00000 -0.00022 0.00021 -0.00001 -3.14132 D35 3.13878 0.00001 0.00021 -0.00001 0.00021 3.13899 D36 -0.00158 0.00001 0.00009 0.00007 0.00016 -0.00142 D37 0.68364 0.00003 0.00094 0.00054 0.00146 0.68510 D38 -1.29278 0.00005 0.00192 0.00080 0.00275 -1.29003 D39 2.84443 0.00002 0.00040 0.00035 0.00074 2.84516 D40 0.86801 0.00004 0.00138 0.00061 0.00202 0.87003 D41 -1.44682 0.00004 0.00082 0.00043 0.00122 -1.44559 D42 2.85995 0.00006 0.00180 0.00069 0.00251 2.86247 D43 0.94388 -0.00004 0.00102 -0.00216 -0.00118 0.94270 D44 3.05770 -0.00004 0.00124 -0.00236 -0.00116 3.05654 D45 -1.21213 -0.00004 0.00118 -0.00251 -0.00132 -1.21345 D46 -1.05370 -0.00001 -0.00166 0.00085 -0.00072 -1.05441 D47 0.89066 0.00004 -0.00188 0.00108 -0.00074 0.88992 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007264 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-7.110789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504146 -1.459503 -0.196558 2 6 0 -5.111121 -1.458576 -0.194457 3 6 0 -4.388538 -0.248840 -0.156292 4 6 0 -5.092289 0.965784 -0.115639 5 6 0 -6.498567 0.954531 -0.119009 6 6 0 -7.203044 -0.246940 -0.158554 7 1 0 -2.551354 -1.114817 -0.850109 8 1 0 -7.049182 -2.401508 -0.229452 9 1 0 -4.573780 -2.405121 -0.226200 10 6 0 -2.900258 -0.338655 -0.137965 11 6 0 -4.421876 2.313167 -0.102929 12 1 0 -7.045263 1.896981 -0.091946 13 1 0 -8.291259 -0.243482 -0.161031 14 1 0 -4.872482 2.997171 0.647295 15 8 0 -3.055319 2.273065 0.306200 16 16 0 -2.033944 1.218596 -0.524429 17 1 0 -4.472845 2.785829 -1.108154 18 1 0 -2.559846 -0.665326 0.866134 19 8 0 -2.174049 1.443368 -1.965270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393027 0.000000 3 C 2.437852 1.409625 0.000000 4 C 2.807473 2.425714 1.404361 0.000000 5 C 2.415285 2.784561 2.429344 1.406327 0.000000 6 C 1.400075 2.417745 2.814508 2.434714 1.393336 7 H 4.021256 2.664668 2.146285 3.365218 4.516325 8 H 1.088815 2.155557 3.423208 3.896285 3.402700 9 H 2.149741 1.088894 2.165351 3.412342 3.873442 10 C 3.774619 2.478978 1.491100 2.550894 3.823678 11 C 4.310180 3.835294 2.562780 1.505010 2.481691 12 H 3.401431 3.874426 3.415682 2.163746 1.089872 13 H 2.161883 3.404534 3.902728 3.420204 2.156559 14 H 4.820410 4.540834 3.378838 2.181035 2.720983 15 O 5.106783 4.289770 2.889875 2.456863 3.711507 16 S 5.221343 4.092084 2.798751 3.095884 4.490763 17 H 4.793749 4.388304 3.181567 2.163645 2.904411 18 H 4.161435 2.874561 2.136101 3.168227 4.371266 19 O 5.504974 4.492599 3.322639 3.487885 4.727482 6 7 8 9 10 6 C 0.000000 7 H 4.782225 0.000000 8 H 2.161217 4.719242 0.000000 9 H 3.402256 2.478781 2.475406 0.000000 10 C 4.303813 1.109644 4.634361 2.660591 0.000000 11 C 3.780494 3.975953 5.398786 4.722341 3.057566 12 H 2.150751 5.462688 4.300689 4.963298 4.709698 13 H 1.088223 5.846414 2.490886 4.300764 5.391890 14 H 4.074944 4.953615 5.886632 5.480599 3.953990 15 O 4.875453 3.615076 6.171668 4.947181 2.653754 16 S 5.385282 2.412177 6.192316 4.435204 1.823427 17 H 4.189679 4.355887 5.858164 5.266307 3.629972 18 H 4.773293 1.774149 4.936474 2.876806 1.109419 19 O 5.604655 2.816070 6.446941 4.857359 2.653682 11 12 13 14 15 11 C 0.000000 12 H 2.656217 0.000000 13 H 4.638097 2.477672 0.000000 14 H 1.110740 2.545166 4.779461 0.000000 15 O 1.427050 4.027358 5.828068 1.985637 0.000000 16 S 2.660445 5.075487 6.436126 3.548742 1.686730 17 H 1.111974 2.905179 4.965284 1.812727 2.067052 18 H 3.643852 5.253789 5.837989 4.337056 3.032023 19 O 3.045914 5.238686 6.597044 4.064645 2.573832 16 17 18 19 16 S 0.000000 17 H 2.957228 0.000000 18 H 2.399875 4.412239 0.000000 19 O 1.464983 2.796661 3.551377 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 2.981554 -0.856902 0.109535 2 6 0 1.737398 -1.445612 -0.104993 3 6 0 0.570583 -0.659561 -0.192786 4 6 0 0.675673 0.735040 -0.065211 5 6 0 1.936006 1.319935 0.152078 6 6 0 3.082899 0.533496 0.238882 7 1 0 -0.774119 -2.292839 0.168765 8 1 0 3.874025 -1.476806 0.178343 9 1 0 1.665395 -2.527724 -0.202658 10 6 0 -0.717300 -1.368395 -0.442367 11 6 0 -0.507355 1.664129 -0.113081 12 1 0 2.017601 2.401809 0.255586 13 1 0 4.052903 0.997058 0.407500 14 1 0 -0.315224 2.552983 -0.750865 15 8 0 -1.662769 1.094789 -0.727365 16 16 0 -2.212874 -0.377725 -0.115691 17 1 0 -0.784078 1.999439 0.910382 18 1 0 -0.762660 -1.695102 -1.501619 19 8 0 -2.352806 -0.275790 1.339026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1914730 0.7264689 0.6053667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7489885923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000276 -0.000089 -0.000101 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) = -0.779739375668E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004739 -0.000019404 -0.000002852 2 6 0.000035675 -0.000035435 -0.000025421 3 6 -0.000013917 -0.000071736 0.000014856 4 6 0.000045647 0.000069812 -0.000010503 5 6 -0.000018571 0.000032326 -0.000022631 6 6 -0.000008696 0.000017094 0.000006197 7 1 0.000016561 -0.000008544 0.000058072 8 1 0.000000809 -0.000009768 0.000005042 9 1 -0.000001831 0.000001151 0.000002592 10 6 0.000052844 0.000134371 -0.000115450 11 6 -0.000246105 -0.000006590 -0.000001883 12 1 0.000004762 -0.000005035 -0.000000863 13 1 -0.000008462 0.000005824 -0.000002629 14 1 0.000022345 -0.000039187 0.000025691 15 8 0.000145538 0.000070111 0.000048328 16 16 -0.000030561 -0.000199908 0.000016391 17 1 0.000032473 0.000010226 0.000018968 18 1 -0.000017695 0.000039754 0.000048211 19 8 -0.000006076 0.000014938 -0.000062116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246105 RMS 0.000059157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140404 RMS 0.000028778 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= -8.51D-07 DEPred=-7.11D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.16D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00380 0.00813 0.01810 0.01842 0.02010 Eigenvalues --- 0.02032 0.02131 0.02153 0.02191 0.02285 Eigenvalues --- 0.02316 0.05641 0.06781 0.07378 0.07899 Eigenvalues --- 0.08455 0.11547 0.12326 0.12495 0.12788 Eigenvalues --- 0.14472 0.15994 0.16000 0.16025 0.16091 Eigenvalues --- 0.20579 0.21305 0.22001 0.22739 0.24507 Eigenvalues --- 0.24720 0.31300 0.33652 0.33684 0.33712 Eigenvalues --- 0.33769 0.36482 0.37253 0.37266 0.38010 Eigenvalues --- 0.39077 0.39673 0.39827 0.41113 0.42291 Eigenvalues --- 0.46402 0.48484 0.50744 0.56897 0.57839 Eigenvalues --- 2.93497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.99611446D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.17101 -1.42212 0.23802 0.01130 0.00179 Iteration 1 RMS(Cart)= 0.00188283 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00002 -0.00009 -0.00002 -0.00012 2.63232 R2 2.64576 0.00005 0.00023 -0.00002 0.00021 2.64596 R3 2.05756 0.00001 0.00000 0.00000 0.00000 2.05756 R4 2.66381 0.00001 0.00012 0.00006 0.00018 2.66398 R5 2.05771 0.00000 0.00002 -0.00001 0.00001 2.05772 R6 2.65386 0.00005 -0.00010 -0.00007 -0.00017 2.65369 R7 2.81777 0.00001 0.00011 -0.00005 0.00005 2.81782 R8 2.65757 0.00001 0.00011 0.00010 0.00021 2.65778 R9 2.84406 -0.00004 0.00009 -0.00010 0.00000 2.84405 R10 2.63302 0.00002 -0.00009 -0.00004 -0.00013 2.63290 R11 2.05956 -0.00001 0.00001 0.00000 0.00000 2.05956 R12 2.05644 0.00001 0.00000 0.00000 0.00001 2.05645 R13 2.09692 -0.00003 -0.00002 -0.00006 -0.00008 2.09685 R14 3.44578 -0.00013 0.00015 -0.00011 0.00004 3.44582 R15 2.09650 0.00003 -0.00022 0.00000 -0.00022 2.09628 R16 2.09899 -0.00002 0.00006 -0.00004 0.00002 2.09901 R17 2.69673 0.00014 0.00000 0.00003 0.00003 2.69676 R18 2.10133 -0.00001 0.00004 -0.00003 0.00001 2.10134 R19 3.18746 0.00006 0.00034 0.00004 0.00039 3.18785 R20 2.76842 0.00006 0.00018 0.00006 0.00024 2.76865 A1 2.09274 0.00000 -0.00003 0.00001 -0.00002 2.09273 A2 2.09578 -0.00001 0.00005 0.00003 0.00008 2.09586 A3 2.09466 0.00000 -0.00003 -0.00004 -0.00007 2.09460 A4 2.10973 -0.00002 -0.00003 -0.00004 -0.00007 2.10965 A5 2.08616 0.00001 0.00007 0.00003 0.00010 2.08626 A6 2.08729 0.00001 -0.00004 0.00001 -0.00003 2.08726 A7 2.07848 0.00002 0.00007 0.00005 0.00013 2.07861 A8 2.04910 0.00000 -0.00015 0.00009 -0.00006 2.04905 A9 2.15545 -0.00002 0.00007 -0.00014 -0.00007 2.15538 A10 2.08761 0.00000 -0.00003 -0.00004 -0.00008 2.08753 A11 2.15475 0.00001 0.00030 0.00012 0.00042 2.15517 A12 2.04050 -0.00001 -0.00025 -0.00007 -0.00032 2.04018 A13 2.10895 -0.00001 0.00000 -0.00001 -0.00001 2.10895 A14 2.08819 0.00000 -0.00005 0.00000 -0.00005 2.08814 A15 2.08604 0.00001 0.00005 0.00001 0.00006 2.08610 A16 2.08885 0.00001 0.00002 0.00003 0.00004 2.08889 A17 2.09656 0.00000 -0.00005 -0.00004 -0.00009 2.09647 A18 2.09778 -0.00001 0.00003 0.00002 0.00005 2.09782 A19 1.92632 -0.00001 -0.00009 0.00005 -0.00004 1.92628 A20 2.00442 0.00005 -0.00043 -0.00012 -0.00055 2.00387 A21 1.91253 -0.00002 0.00003 0.00006 0.00009 1.91262 A22 1.88805 -0.00002 -0.00005 0.00002 -0.00003 1.88802 A23 1.85294 0.00001 0.00012 0.00008 0.00020 1.85314 A24 1.87288 -0.00002 0.00047 -0.00008 0.00039 1.87328 A25 1.95660 0.00000 -0.00026 -0.00007 -0.00033 1.95627 A26 1.98650 -0.00002 0.00038 0.00020 0.00058 1.98708 A27 1.93103 0.00003 -0.00004 0.00018 0.00014 1.93117 A28 1.78457 0.00001 0.00019 -0.00025 -0.00006 1.78451 A29 1.90735 0.00002 -0.00013 0.00017 0.00004 1.90739 A30 1.89127 -0.00003 -0.00014 -0.00026 -0.00040 1.89086 A31 2.04457 -0.00001 0.00013 0.00000 0.00014 2.04471 A32 1.71311 -0.00001 0.00022 -0.00020 0.00001 1.71312 A33 1.86925 0.00001 0.00035 0.00007 0.00043 1.86968 A34 1.90764 0.00003 -0.00071 0.00013 -0.00058 1.90706 D1 -0.00154 0.00000 0.00006 0.00003 0.00009 -0.00145 D2 -3.13941 0.00000 -0.00007 0.00019 0.00012 -3.13930 D3 3.13820 0.00000 0.00013 -0.00008 0.00005 3.13825 D4 0.00032 0.00000 -0.00001 0.00009 0.00008 0.00040 D5 0.00016 0.00000 -0.00024 -0.00019 -0.00043 -0.00027 D6 3.14056 0.00000 -0.00019 -0.00022 -0.00041 3.14015 D7 -3.13958 0.00000 -0.00030 -0.00009 -0.00039 -3.13997 D8 0.00083 0.00000 -0.00026 -0.00012 -0.00038 0.00045 D9 0.00363 0.00000 0.00036 0.00019 0.00055 0.00418 D10 3.12735 0.00000 0.00046 0.00036 0.00082 3.12817 D11 3.14151 0.00000 0.00049 0.00003 0.00052 -3.14116 D12 -0.01796 0.00000 0.00059 0.00020 0.00079 -0.01717 D13 -0.00433 -0.00001 -0.00060 -0.00025 -0.00085 -0.00518 D14 -3.11770 -0.00002 -0.00135 -0.00036 -0.00170 -3.11940 D15 -3.12689 -0.00001 -0.00070 -0.00043 -0.00113 -3.12803 D16 0.04293 -0.00002 -0.00145 -0.00054 -0.00199 0.04094 D17 0.73626 -0.00003 -0.00003 -0.00102 -0.00104 0.73521 D18 2.87585 -0.00002 -0.00048 -0.00104 -0.00152 2.87433 D19 -1.29825 -0.00002 -0.00014 -0.00118 -0.00132 -1.29957 D20 -2.42407 -0.00003 0.00008 -0.00084 -0.00076 -2.42483 D21 -0.28448 -0.00002 -0.00038 -0.00086 -0.00123 -0.28571 D22 1.82460 -0.00003 -0.00003 -0.00100 -0.00103 1.82357 D23 0.00304 0.00000 0.00043 0.00009 0.00052 0.00356 D24 -3.13687 0.00000 0.00018 0.00031 0.00048 -3.13638 D25 3.11822 0.00002 0.00114 0.00020 0.00133 3.11955 D26 -0.02169 0.00001 0.00089 0.00041 0.00130 -0.02039 D27 -2.35880 0.00004 0.00229 0.00168 0.00398 -2.35482 D28 -0.34397 0.00003 0.00261 0.00145 0.00406 -0.33991 D29 1.79043 0.00000 0.00267 0.00139 0.00406 1.79448 D30 0.81032 0.00002 0.00156 0.00158 0.00314 0.81346 D31 2.82515 0.00002 0.00188 0.00134 0.00322 2.82837 D32 -1.32364 -0.00001 0.00193 0.00129 0.00322 -1.32043 D33 -0.00092 0.00000 0.00000 0.00013 0.00012 -0.00079 D34 -3.14132 0.00000 -0.00005 0.00016 0.00011 -3.14121 D35 3.13899 0.00001 0.00025 -0.00009 0.00016 3.13915 D36 -0.00142 0.00000 0.00020 -0.00005 0.00014 -0.00127 D37 0.68510 0.00004 0.00088 0.00116 0.00204 0.68713 D38 -1.29003 0.00001 0.00146 0.00107 0.00253 -1.28750 D39 2.84516 0.00005 0.00042 0.00116 0.00158 2.84674 D40 0.87003 0.00002 0.00100 0.00107 0.00207 0.87211 D41 -1.44559 0.00004 0.00077 0.00122 0.00199 -1.44360 D42 2.86247 0.00001 0.00135 0.00113 0.00249 2.86495 D43 0.94270 -0.00003 -0.00211 -0.00094 -0.00305 0.93965 D44 3.05654 -0.00004 -0.00210 -0.00109 -0.00319 3.05335 D45 -1.21345 -0.00003 -0.00221 -0.00112 -0.00333 -1.21678 D46 -1.05441 0.00000 0.00030 -0.00026 0.00004 -1.05437 D47 0.88992 0.00001 0.00058 -0.00023 0.00035 0.89027 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007648 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-5.316370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.503924 -1.459499 -0.196608 2 6 0 -5.110963 -1.458744 -0.193611 3 6 0 -4.388295 -0.248938 -0.155818 4 6 0 -5.091808 0.965742 -0.115786 5 6 0 -6.498194 0.954644 -0.120428 6 6 0 -7.202729 -0.246715 -0.160000 7 1 0 -2.551306 -1.115989 -0.848706 8 1 0 -7.049134 -2.401413 -0.229148 9 1 0 -4.573619 -2.405325 -0.224377 10 6 0 -2.899994 -0.338878 -0.137556 11 6 0 -4.421693 2.313253 -0.101364 12 1 0 -7.044758 1.897200 -0.094304 13 1 0 -8.290943 -0.243192 -0.163571 14 1 0 -4.871267 2.995222 0.651342 15 8 0 -3.054250 2.273372 0.304869 16 16 0 -2.034447 1.218070 -0.527054 17 1 0 -4.474690 2.788297 -1.105367 18 1 0 -2.559415 -0.663948 0.866876 19 8 0 -2.177736 1.442566 -1.967753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392965 0.000000 3 C 2.437829 1.409719 0.000000 4 C 2.807561 2.425811 1.404272 0.000000 5 C 2.415352 2.784638 2.429308 1.406437 0.000000 6 C 1.400184 2.417774 2.814438 2.434747 1.393270 7 H 4.020749 2.664296 2.146253 3.365253 4.516175 8 H 1.088813 2.155550 3.423243 3.896372 3.402716 9 H 2.149753 1.088899 2.165422 3.412391 3.873524 10 C 3.774599 2.479038 1.491128 2.550795 3.823681 11 C 4.310269 3.835566 2.562987 1.505007 2.481539 12 H 3.401528 3.874504 3.415624 2.163813 1.089874 13 H 2.161928 3.404518 3.902661 3.420274 2.156531 14 H 4.819661 4.539738 3.377772 2.180806 2.721485 15 O 5.107452 4.290366 2.890321 2.457334 3.712233 16 S 5.220613 4.091634 2.798308 3.095201 4.489964 17 H 4.794519 4.390160 3.183379 2.163749 2.902922 18 H 4.162097 2.875193 2.136104 3.167733 4.371338 19 O 5.502258 4.490991 3.321275 3.485536 4.724091 6 7 8 9 10 6 C 0.000000 7 H 4.781809 0.000000 8 H 2.161272 4.718753 0.000000 9 H 3.402347 2.478291 2.475523 0.000000 10 C 4.303781 1.109603 4.634416 2.660595 0.000000 11 C 3.780349 3.977005 5.398875 4.722626 3.057887 12 H 2.150730 5.462558 4.300729 4.963383 4.709669 13 H 1.088226 5.845907 2.490845 4.300817 5.391862 14 H 4.074819 4.953224 5.885749 5.479178 3.952784 15 O 4.876149 3.615447 6.172349 4.947605 2.653937 16 S 5.384372 2.412144 6.191647 4.434862 1.823449 17 H 4.188940 4.359901 5.859063 5.268743 3.632568 18 H 4.773775 1.774156 4.937371 2.877542 1.109302 19 O 5.601089 2.817450 6.444334 4.856530 2.654207 11 12 13 14 15 11 C 0.000000 12 H 2.655865 0.000000 13 H 4.637928 2.477711 0.000000 14 H 1.110751 2.546704 4.779707 0.000000 15 O 1.427066 4.028027 5.828850 1.985614 0.000000 16 S 2.660748 5.074613 6.435150 3.548864 1.686936 17 H 1.111979 2.901991 4.963940 1.812765 2.066775 18 H 3.642705 5.253727 5.838603 4.333665 3.031265 19 O 3.045792 5.234922 6.593039 4.065159 2.573582 16 17 18 19 16 S 0.000000 17 H 2.958858 0.000000 18 H 2.400131 4.413165 0.000000 19 O 1.465109 2.798339 3.552211 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 2.981295 -0.856529 0.109590 2 6 0 1.737484 -1.445437 -0.105985 3 6 0 0.570453 -0.659539 -0.193807 4 6 0 0.675058 0.734976 -0.065869 5 6 0 1.935163 1.320087 0.152868 6 6 0 3.082122 0.533908 0.240095 7 1 0 -0.773402 -2.293681 0.166796 8 1 0 3.873974 -1.476131 0.178378 9 1 0 1.665744 -2.527500 -0.204447 10 6 0 -0.717272 -1.368682 -0.443488 11 6 0 -0.507650 1.664361 -0.115791 12 1 0 2.016347 2.401922 0.257120 13 1 0 4.051884 0.997540 0.409925 14 1 0 -0.315225 2.551133 -0.756395 15 8 0 -1.664095 1.094294 -0.727490 16 16 0 -2.212558 -0.378399 -0.114207 17 1 0 -0.783711 2.002953 0.906776 18 1 0 -0.763176 -1.694172 -1.502969 19 8 0 -2.349834 -0.275114 1.340796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1902926 0.7266958 0.6055995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7536464259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000102 -0.000086 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779750065401E-01 A.U. after 12 cycles NFock= 11 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 -0.000032292 0.000023643 -0.000000737 2 6 0.000048532 0.000009045 -0.000037439 3 6 -0.000001416 -0.000123538 0.000006827 4 6 -0.000001467 0.000078428 0.000034041 5 6 0.000017627 0.000027757 -0.000021335 6 6 0.000008664 -0.000030324 -0.000000017 7 1 0.000030155 -0.000026126 0.000059594 8 1 0.000002093 -0.000008419 0.000003105 9 1 -0.000005645 0.000007522 -0.000000897 10 6 0.000002839 0.000206844 -0.000172235 11 6 -0.000209504 0.000006167 -0.000040674 12 1 0.000004838 -0.000007287 0.000001499 13 1 -0.000006800 0.000006022 0.000001093 14 1 0.000024970 -0.000029903 0.000027483 15 8 0.000159276 -0.000027720 0.000053993 16 16 -0.000090484 -0.000102041 -0.000069538 17 1 0.000022519 -0.000001387 0.000016389 18 1 0.000010630 0.000039180 0.000082630 19 8 0.000015464 -0.000047864 0.000056220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209504 RMS 0.000062663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170255 RMS 0.000031745 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.07D-06 DEPred=-5.32D-07 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.9384D+00 3.8388D-02 Trust test= 2.01D+00 RLast= 1.28D-02 DXMaxT set to 1.15D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00243 0.00484 0.01823 0.01889 0.02018 Eigenvalues --- 0.02048 0.02135 0.02147 0.02155 0.02232 Eigenvalues --- 0.02295 0.05219 0.06750 0.07366 0.07995 Eigenvalues --- 0.09245 0.11614 0.12213 0.12516 0.12794 Eigenvalues --- 0.14150 0.15994 0.16000 0.16026 0.16090 Eigenvalues --- 0.20908 0.21842 0.22008 0.22876 0.24474 Eigenvalues --- 0.24930 0.30777 0.33655 0.33684 0.33712 Eigenvalues --- 0.33768 0.36877 0.37257 0.37378 0.38057 Eigenvalues --- 0.39160 0.39745 0.40451 0.41261 0.42814 Eigenvalues --- 0.46793 0.48141 0.48501 0.56548 0.65697 Eigenvalues --- 2.95309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.68793096D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.19933 -3.00137 0.97957 -0.17906 0.00153 Iteration 1 RMS(Cart)= 0.00451389 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00003 -0.00018 -0.00001 -0.00020 2.63213 R2 2.64596 -0.00001 0.00029 0.00006 0.00035 2.64631 R3 2.05756 0.00001 -0.00001 0.00001 0.00000 2.05756 R4 2.66398 -0.00003 0.00030 -0.00007 0.00022 2.66421 R5 2.05772 -0.00001 0.00001 -0.00002 -0.00002 2.05771 R6 2.65369 0.00004 -0.00030 0.00005 -0.00025 2.65344 R7 2.81782 -0.00001 0.00008 0.00004 0.00012 2.81795 R8 2.65778 -0.00002 0.00039 -0.00003 0.00035 2.65813 R9 2.84405 -0.00005 -0.00007 -0.00002 -0.00008 2.84397 R10 2.63290 0.00002 -0.00020 -0.00002 -0.00022 2.63268 R11 2.05956 -0.00001 0.00000 -0.00001 -0.00001 2.05955 R12 2.05645 0.00001 0.00001 0.00002 0.00003 2.05647 R13 2.09685 -0.00001 -0.00017 -0.00002 -0.00019 2.09666 R14 3.44582 -0.00017 -0.00003 -0.00029 -0.00032 3.44550 R15 2.09628 0.00007 -0.00033 0.00010 -0.00023 2.09605 R16 2.09901 -0.00001 -0.00002 0.00005 0.00003 2.09905 R17 2.69676 0.00013 0.00012 0.00016 0.00028 2.69704 R18 2.10134 -0.00002 -0.00002 -0.00002 -0.00004 2.10130 R19 3.18785 -0.00001 0.00058 0.00026 0.00085 3.18869 R20 2.76865 -0.00006 0.00039 0.00003 0.00042 2.76908 A1 2.09273 0.00000 -0.00002 0.00001 -0.00001 2.09271 A2 2.09586 -0.00001 0.00014 -0.00002 0.00012 2.09598 A3 2.09460 0.00000 -0.00012 0.00001 -0.00011 2.09449 A4 2.10965 -0.00001 -0.00014 -0.00003 -0.00017 2.10948 A5 2.08626 0.00000 0.00017 0.00004 0.00021 2.08647 A6 2.08726 0.00001 -0.00003 -0.00001 -0.00004 2.08723 A7 2.07861 0.00001 0.00025 0.00004 0.00029 2.07890 A8 2.04905 0.00003 -0.00002 0.00014 0.00012 2.04917 A9 2.15538 -0.00004 -0.00021 -0.00018 -0.00040 2.15498 A10 2.08753 0.00000 -0.00016 -0.00001 -0.00017 2.08736 A11 2.15517 -0.00001 0.00074 0.00008 0.00081 2.15598 A12 2.04018 0.00001 -0.00056 -0.00007 -0.00061 2.03957 A13 2.10895 -0.00001 -0.00001 -0.00002 -0.00003 2.10892 A14 2.08814 0.00000 -0.00007 -0.00002 -0.00009 2.08805 A15 2.08610 0.00000 0.00008 0.00004 0.00012 2.08622 A16 2.08889 0.00000 0.00008 0.00001 0.00009 2.08898 A17 2.09647 0.00000 -0.00016 0.00001 -0.00015 2.09632 A18 2.09782 -0.00001 0.00007 -0.00001 0.00006 2.09788 A19 1.92628 0.00000 0.00000 0.00015 0.00015 1.92643 A20 2.00387 0.00008 -0.00094 -0.00027 -0.00122 2.00265 A21 1.91262 -0.00002 0.00012 -0.00002 0.00010 1.91272 A22 1.88802 -0.00003 0.00001 0.00017 0.00018 1.88820 A23 1.85314 0.00000 0.00034 -0.00001 0.00033 1.85347 A24 1.87328 -0.00004 0.00057 0.00000 0.00057 1.87385 A25 1.95627 0.00000 -0.00055 -0.00010 -0.00064 1.95563 A26 1.98708 -0.00002 0.00098 0.00006 0.00102 1.98810 A27 1.93117 0.00002 0.00036 -0.00009 0.00028 1.93145 A28 1.78451 0.00000 -0.00026 0.00003 -0.00023 1.78428 A29 1.90739 0.00002 0.00021 0.00009 0.00030 1.90769 A30 1.89086 -0.00002 -0.00082 0.00003 -0.00079 1.89007 A31 2.04471 0.00001 0.00017 -0.00009 0.00007 2.04478 A32 1.71312 -0.00003 -0.00008 -0.00051 -0.00060 1.71253 A33 1.86968 -0.00003 0.00077 0.00016 0.00093 1.87062 A34 1.90706 0.00007 -0.00074 0.00006 -0.00068 1.90638 D1 -0.00145 0.00000 0.00015 0.00013 0.00028 -0.00117 D2 -3.13930 0.00000 0.00031 -0.00014 0.00017 -3.13912 D3 3.13825 0.00000 0.00002 0.00028 0.00030 3.13855 D4 0.00040 0.00000 0.00019 0.00001 0.00019 0.00059 D5 -0.00027 0.00000 -0.00079 0.00004 -0.00074 -0.00102 D6 3.14015 0.00000 -0.00079 0.00004 -0.00075 3.13940 D7 -3.13997 0.00000 -0.00066 -0.00010 -0.00077 -3.14074 D8 0.00045 0.00000 -0.00066 -0.00011 -0.00077 -0.00032 D9 0.00418 0.00000 0.00099 -0.00012 0.00087 0.00506 D10 3.12817 0.00000 0.00147 -0.00013 0.00134 3.12951 D11 -3.14116 0.00000 0.00082 0.00015 0.00098 -3.14018 D12 -0.01717 0.00000 0.00131 0.00014 0.00145 -0.01573 D13 -0.00518 0.00000 -0.00147 -0.00007 -0.00155 -0.00673 D14 -3.11940 -0.00001 -0.00287 -0.00004 -0.00291 -3.12231 D15 -3.12803 0.00000 -0.00199 -0.00006 -0.00205 -3.13008 D16 0.04094 0.00000 -0.00339 -0.00003 -0.00341 0.03753 D17 0.73521 -0.00004 -0.00227 -0.00217 -0.00443 0.73078 D18 2.87433 -0.00002 -0.00295 -0.00202 -0.00497 2.86937 D19 -1.29957 -0.00004 -0.00276 -0.00223 -0.00499 -1.30456 D20 -2.42483 -0.00005 -0.00176 -0.00218 -0.00394 -2.42877 D21 -0.28571 -0.00003 -0.00243 -0.00204 -0.00447 -0.29018 D22 1.82357 -0.00004 -0.00225 -0.00224 -0.00449 1.81908 D23 0.00356 0.00000 0.00085 0.00025 0.00110 0.00466 D24 -3.13638 0.00000 0.00096 -0.00007 0.00088 -3.13550 D25 3.11955 0.00001 0.00218 0.00022 0.00240 3.12195 D26 -0.02039 0.00000 0.00228 -0.00010 0.00218 -0.01821 D27 -2.35482 0.00003 0.00717 0.00152 0.00870 -2.34612 D28 -0.33991 0.00002 0.00712 0.00153 0.00865 -0.33126 D29 1.79448 0.00000 0.00703 0.00154 0.00856 1.80304 D30 0.81346 0.00003 0.00581 0.00155 0.00737 0.82083 D31 2.82837 0.00002 0.00576 0.00156 0.00732 2.83569 D32 -1.32043 -0.00001 0.00566 0.00157 0.00723 -1.31320 D33 -0.00079 0.00000 0.00029 -0.00023 0.00005 -0.00074 D34 -3.14121 0.00000 0.00029 -0.00023 0.00006 -3.14115 D35 3.13915 0.00000 0.00019 0.00009 0.00027 3.13942 D36 -0.00127 0.00000 0.00019 0.00009 0.00028 -0.00099 D37 0.68713 0.00003 0.00389 0.00227 0.00616 0.69329 D38 -1.28750 -0.00002 0.00450 0.00236 0.00686 -1.28063 D39 2.84674 0.00007 0.00323 0.00241 0.00564 2.85238 D40 0.87211 0.00001 0.00385 0.00250 0.00635 0.87846 D41 -1.44360 0.00004 0.00392 0.00248 0.00640 -1.43720 D42 2.86495 -0.00001 0.00454 0.00257 0.00711 2.87206 D43 0.93965 -0.00002 -0.00524 -0.00080 -0.00604 0.93361 D44 3.05335 -0.00002 -0.00556 -0.00087 -0.00643 3.04693 D45 -1.21678 -0.00001 -0.00577 -0.00074 -0.00651 -1.22329 D46 -1.05437 0.00000 -0.00015 -0.00100 -0.00114 -1.05552 D47 0.89027 -0.00003 0.00045 -0.00103 -0.00057 0.88970 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018136 0.001800 NO RMS Displacement 0.004514 0.001200 NO Predicted change in Energy=-1.158802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.503393 -1.459404 -0.197414 2 6 0 -5.110541 -1.459034 -0.192494 3 6 0 -4.387734 -0.249171 -0.154780 4 6 0 -5.090757 0.965672 -0.115740 5 6 0 -6.497321 0.954923 -0.123159 6 6 0 -7.201982 -0.246212 -0.163192 7 1 0 -2.550573 -1.119334 -0.843584 8 1 0 -7.048935 -2.401137 -0.229580 9 1 0 -4.573226 -2.405677 -0.221565 10 6 0 -2.899368 -0.339034 -0.136142 11 6 0 -4.421196 2.313366 -0.097822 12 1 0 -7.043614 1.897672 -0.098642 13 1 0 -8.290199 -0.242513 -0.168982 14 1 0 -4.868044 2.990937 0.660484 15 8 0 -3.051655 2.273584 0.301822 16 16 0 -2.035860 1.216746 -0.533951 17 1 0 -4.478771 2.793470 -1.099141 18 1 0 -2.558658 -0.658853 0.869798 19 8 0 -2.187333 1.439725 -1.974276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392861 0.000000 3 C 2.437723 1.409837 0.000000 4 C 2.807704 2.426002 1.404140 0.000000 5 C 2.415476 2.784808 2.429238 1.406624 0.000000 6 C 1.400368 2.417834 2.814262 2.434787 1.393153 7 H 4.019697 2.663221 2.146344 3.365938 4.516455 8 H 1.088813 2.155529 3.423236 3.896515 3.402755 9 H 2.149781 1.088891 2.165499 3.412481 3.873687 10 C 3.774649 2.479286 1.491193 2.550463 3.823579 11 C 4.310366 3.836035 2.563388 1.504962 2.481190 12 H 3.401699 3.874669 3.415521 2.163924 1.089869 13 H 2.162015 3.404513 3.902497 3.420377 2.156470 14 H 4.818287 4.537468 3.375448 2.180326 2.722865 15 O 5.108711 4.291363 2.891000 2.458237 3.713770 16 S 5.218609 4.090239 2.797140 3.093595 4.487976 17 H 4.795742 4.393738 3.187125 2.163897 2.899541 18 H 4.164223 2.877648 2.136145 3.165737 4.370732 19 O 5.494594 4.485833 3.317333 3.479763 4.715683 6 7 8 9 10 6 C 0.000000 7 H 4.781305 0.000000 8 H 2.161373 4.717550 0.000000 9 H 3.402506 2.476431 2.475726 0.000000 10 C 4.303700 1.109504 4.634642 2.660847 0.000000 11 C 3.780011 3.979801 5.398973 4.723112 3.058211 12 H 2.150695 5.463029 4.300807 4.963541 4.709463 13 H 1.088239 5.845272 2.490797 4.300922 5.391795 14 H 4.074904 4.952496 5.884128 5.476163 3.949558 15 O 4.877583 3.615927 6.173626 4.948191 2.653447 16 S 5.382055 2.412068 6.189720 4.433706 1.823280 17 H 4.187069 4.369587 5.860531 5.273536 3.637920 18 H 4.774703 1.774200 4.940321 2.881137 1.109181 19 O 5.591879 2.821204 6.436720 4.852999 2.655130 11 12 13 14 15 11 C 0.000000 12 H 2.655161 0.000000 13 H 4.637539 2.477764 0.000000 14 H 1.110767 2.550413 4.780623 0.000000 15 O 1.427214 4.029567 5.830501 1.985573 0.000000 16 S 2.661318 5.072549 6.432682 3.549041 1.687383 17 H 1.111959 2.895146 4.960783 1.812955 2.066310 18 H 3.638601 5.252478 5.839774 4.324123 3.027347 19 O 3.045402 5.226010 6.582856 4.066255 2.573518 16 17 18 19 16 S 0.000000 17 H 2.961977 0.000000 18 H 2.400354 4.413851 0.000000 19 O 1.465332 2.801638 3.553965 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 2.980361 -0.855889 0.110024 2 6 0 1.737252 -1.445098 -0.108093 3 6 0 0.569984 -0.659409 -0.196527 4 6 0 0.673669 0.734958 -0.067696 5 6 0 1.933244 1.320368 0.154476 6 6 0 3.080243 0.534583 0.242850 7 1 0 -0.772123 -2.296168 0.159227 8 1 0 3.873365 -1.474998 0.179019 9 1 0 1.665992 -2.527032 -0.208206 10 6 0 -0.717539 -1.368692 -0.447244 11 6 0 -0.508339 1.664934 -0.121665 12 1 0 2.013682 2.402104 0.260267 13 1 0 4.049505 0.998295 0.415379 14 1 0 -0.315577 2.547212 -0.768373 15 8 0 -1.667046 1.093120 -0.727772 16 16 0 -2.211805 -0.379738 -0.110367 17 1 0 -0.782808 2.010322 0.899035 18 1 0 -0.765043 -1.689413 -1.507981 19 8 0 -2.341875 -0.274251 1.345364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874529 0.7273234 0.6062542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7737118394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 -0.000273 -0.000173 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) = -0.779770258075E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090945 0.000094359 0.000007528 2 6 0.000067677 0.000081429 -0.000046796 3 6 0.000046807 -0.000182963 -0.000018002 4 6 -0.000109561 0.000067776 0.000092839 5 6 0.000086771 0.000020468 -0.000002037 6 6 0.000029447 -0.000121834 -0.000016201 7 1 0.000049396 -0.000058382 0.000059804 8 1 0.000003360 -0.000003792 -0.000005221 9 1 -0.000009038 0.000010020 -0.000011616 10 6 -0.000101793 0.000253710 -0.000216841 11 6 -0.000060597 0.000030034 -0.000054573 12 1 0.000002723 -0.000008577 0.000002041 13 1 -0.000000400 0.000004267 0.000007100 14 1 0.000023035 -0.000006482 0.000021128 15 8 0.000135349 -0.000175318 0.000002954 16 16 -0.000171648 0.000114312 -0.000229393 17 1 0.000003153 -0.000013220 0.000010471 18 1 0.000045247 0.000035134 0.000118456 19 8 0.000051017 -0.000140942 0.000278358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278358 RMS 0.000095312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300328 RMS 0.000051794 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 11 12 13 14 15 16 17 18 19 20 21 DE= -2.02D-06 DEPred=-1.16D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.9384D+00 9.1773D-02 Trust test= 1.74D+00 RLast= 3.06D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00132 0.00439 0.01821 0.01919 0.02023 Eigenvalues --- 0.02065 0.02122 0.02150 0.02168 0.02248 Eigenvalues --- 0.02297 0.05017 0.06651 0.07145 0.08082 Eigenvalues --- 0.09759 0.11688 0.12129 0.12503 0.12808 Eigenvalues --- 0.15046 0.15996 0.16000 0.16024 0.16102 Eigenvalues --- 0.20999 0.21994 0.22194 0.23329 0.24339 Eigenvalues --- 0.25062 0.30334 0.33655 0.33684 0.33713 Eigenvalues --- 0.33768 0.36190 0.37236 0.37288 0.38039 Eigenvalues --- 0.39173 0.39754 0.40860 0.41516 0.43082 Eigenvalues --- 0.45517 0.48327 0.48627 0.56346 0.71634 Eigenvalues --- 3.01281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.37161491D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.87132 -3.10514 0.65098 0.61787 -0.03504 Iteration 1 RMS(Cart)= 0.00725804 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00004 -0.00013 0.00003 -0.00011 2.63202 R2 2.64631 -0.00010 0.00027 -0.00008 0.00019 2.64650 R3 2.05756 0.00000 0.00001 -0.00001 0.00000 2.05756 R4 2.66421 -0.00009 0.00010 -0.00004 0.00006 2.66427 R5 2.05771 -0.00001 -0.00006 0.00002 -0.00004 2.05766 R6 2.65344 0.00004 -0.00017 0.00004 -0.00013 2.65331 R7 2.81795 -0.00004 0.00011 -0.00004 0.00007 2.81802 R8 2.65813 -0.00007 0.00033 -0.00002 0.00030 2.65844 R9 2.84397 -0.00002 -0.00022 0.00014 -0.00009 2.84388 R10 2.63268 0.00003 -0.00018 0.00003 -0.00015 2.63253 R11 2.05955 -0.00001 -0.00003 0.00001 -0.00002 2.05953 R12 2.05647 0.00000 0.00004 -0.00001 0.00003 2.05651 R13 2.09666 0.00002 -0.00026 0.00000 -0.00026 2.09640 R14 3.44550 -0.00017 -0.00082 -0.00027 -0.00109 3.44441 R15 2.09605 0.00011 0.00003 0.00004 0.00007 2.09612 R16 2.09905 0.00000 -0.00003 0.00005 0.00002 2.09907 R17 2.69704 0.00004 0.00062 -0.00011 0.00051 2.69756 R18 2.10130 -0.00002 -0.00013 -0.00002 -0.00014 2.10116 R19 3.18869 -0.00014 0.00082 0.00016 0.00098 3.18967 R20 2.76908 -0.00030 0.00032 -0.00001 0.00031 2.76939 A1 2.09271 0.00001 0.00001 -0.00001 0.00000 2.09271 A2 2.09598 -0.00001 0.00006 0.00002 0.00008 2.09606 A3 2.09449 0.00000 -0.00007 -0.00001 -0.00008 2.09441 A4 2.10948 0.00001 -0.00023 0.00003 -0.00021 2.10927 A5 2.08647 -0.00001 0.00021 -0.00002 0.00020 2.08667 A6 2.08723 0.00000 0.00002 -0.00001 0.00001 2.08724 A7 2.07890 -0.00001 0.00037 0.00000 0.00037 2.07926 A8 2.04917 0.00006 0.00039 0.00015 0.00056 2.04973 A9 2.15498 -0.00004 -0.00075 -0.00015 -0.00092 2.15406 A10 2.08736 0.00000 -0.00022 -0.00004 -0.00025 2.08711 A11 2.15598 -0.00005 0.00089 0.00007 0.00095 2.15693 A12 2.03957 0.00004 -0.00065 -0.00003 -0.00067 2.03890 A13 2.10892 0.00000 -0.00005 0.00004 -0.00002 2.10889 A14 2.08805 0.00000 -0.00004 -0.00002 -0.00006 2.08799 A15 2.08622 0.00000 0.00010 -0.00002 0.00008 2.08630 A16 2.08898 0.00000 0.00012 0.00000 0.00012 2.08910 A17 2.09632 0.00001 -0.00011 -0.00002 -0.00013 2.09619 A18 2.09788 0.00000 -0.00001 0.00002 0.00001 2.09789 A19 1.92643 0.00001 0.00038 0.00015 0.00053 1.92697 A20 2.00265 0.00009 -0.00125 -0.00041 -0.00168 2.00097 A21 1.91272 -0.00003 -0.00001 -0.00003 -0.00003 1.91269 A22 1.88820 -0.00004 0.00047 0.00022 0.00070 1.88890 A23 1.85347 0.00000 0.00026 -0.00009 0.00016 1.85363 A24 1.87385 -0.00005 0.00026 0.00018 0.00044 1.87429 A25 1.95563 0.00001 -0.00065 -0.00004 -0.00069 1.95494 A26 1.98810 0.00000 0.00103 0.00035 0.00135 1.98945 A27 1.93145 0.00000 0.00042 -0.00015 0.00028 1.93173 A28 1.78428 -0.00001 -0.00048 0.00002 -0.00045 1.78383 A29 1.90769 0.00001 0.00066 -0.00005 0.00061 1.90830 A30 1.89007 -0.00001 -0.00105 -0.00012 -0.00117 1.88890 A31 2.04478 0.00005 0.00007 0.00028 0.00033 2.04511 A32 1.71253 -0.00004 -0.00114 -0.00037 -0.00154 1.71099 A33 1.87062 -0.00009 0.00104 0.00017 0.00121 1.87183 A34 1.90638 0.00011 0.00008 0.00013 0.00021 1.90659 D1 -0.00117 0.00000 0.00040 -0.00009 0.00030 -0.00087 D2 -3.13912 0.00000 0.00020 0.00019 0.00039 -3.13874 D3 3.13855 0.00000 0.00047 -0.00024 0.00023 3.13878 D4 0.00059 0.00000 0.00028 0.00004 0.00031 0.00091 D5 -0.00102 0.00000 -0.00071 0.00003 -0.00068 -0.00169 D6 3.13940 0.00001 -0.00077 -0.00003 -0.00080 3.13860 D7 -3.14074 0.00000 -0.00079 0.00018 -0.00061 -3.14134 D8 -0.00032 0.00000 -0.00085 0.00012 -0.00073 -0.00105 D9 0.00506 0.00000 0.00070 0.00000 0.00070 0.00576 D10 3.12951 -0.00002 0.00116 -0.00007 0.00109 3.13060 D11 -3.14018 0.00000 0.00089 -0.00028 0.00061 -3.13956 D12 -0.01573 -0.00002 0.00135 -0.00035 0.00100 -0.01472 D13 -0.00673 0.00001 -0.00146 0.00015 -0.00131 -0.00804 D14 -3.12231 0.00001 -0.00259 0.00030 -0.00229 -3.12460 D15 -3.13008 0.00002 -0.00196 0.00022 -0.00174 -3.13182 D16 0.03753 0.00002 -0.00309 0.00037 -0.00272 0.03481 D17 0.73078 -0.00006 -0.00706 -0.00305 -0.01011 0.72067 D18 2.86937 -0.00003 -0.00706 -0.00294 -0.01000 2.85937 D19 -1.30456 -0.00005 -0.00759 -0.00301 -0.01060 -1.31516 D20 -2.42877 -0.00007 -0.00657 -0.00312 -0.00969 -2.43845 D21 -0.29018 -0.00004 -0.00656 -0.00301 -0.00958 -0.29976 D22 1.81908 -0.00006 -0.00710 -0.00308 -0.01018 1.80890 D23 0.00466 -0.00001 0.00116 -0.00021 0.00095 0.00561 D24 -3.13550 0.00000 0.00090 0.00014 0.00105 -3.13445 D25 3.12195 -0.00001 0.00223 -0.00035 0.00188 3.12383 D26 -0.01821 -0.00001 0.00198 0.00001 0.00198 -0.01623 D27 -2.34612 0.00002 0.01024 0.00211 0.01235 -2.33377 D28 -0.33126 0.00002 0.00986 0.00233 0.01219 -0.31906 D29 1.80304 0.00000 0.00954 0.00231 0.01185 1.81490 D30 0.82083 0.00003 0.00914 0.00226 0.01140 0.83222 D31 2.83569 0.00002 0.00876 0.00248 0.01124 2.84692 D32 -1.31320 0.00001 0.00844 0.00246 0.01090 -1.30230 D33 -0.00074 0.00000 -0.00007 0.00012 0.00005 -0.00068 D34 -3.14115 0.00000 -0.00001 0.00018 0.00018 -3.14098 D35 3.13942 0.00000 0.00019 -0.00024 -0.00005 3.13937 D36 -0.00099 0.00000 0.00025 -0.00017 0.00008 -0.00092 D37 0.69329 0.00002 0.00827 0.00270 0.01097 0.70426 D38 -1.28063 -0.00005 0.00834 0.00266 0.01100 -1.26963 D39 2.85238 0.00008 0.00825 0.00278 0.01103 2.86341 D40 0.87846 0.00000 0.00832 0.00274 0.01106 0.88952 D41 -1.43720 0.00003 0.00891 0.00287 0.01178 -1.42542 D42 2.87206 -0.00005 0.00898 0.00283 0.01182 2.88388 D43 0.93361 0.00000 -0.00676 -0.00208 -0.00884 0.92477 D44 3.04693 0.00000 -0.00732 -0.00194 -0.00926 3.03766 D45 -1.22329 0.00001 -0.00722 -0.00203 -0.00925 -1.23254 D46 -1.05552 0.00001 -0.00193 -0.00038 -0.00230 -1.05781 D47 0.88970 -0.00008 -0.00125 -0.00032 -0.00157 0.88813 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.028076 0.001800 NO RMS Displacement 0.007259 0.001200 NO Predicted change in Energy=-5.742415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.502589 -1.459139 -0.199889 2 6 0 -5.109805 -1.459237 -0.192223 3 6 0 -4.386904 -0.249432 -0.153197 4 6 0 -5.089369 0.965674 -0.114805 5 6 0 -6.496072 0.955292 -0.125765 6 6 0 -7.200880 -0.245608 -0.167527 7 1 0 -2.548591 -1.125370 -0.832524 8 1 0 -7.048460 -2.400656 -0.232822 9 1 0 -4.572575 -2.405935 -0.220217 10 6 0 -2.898480 -0.338617 -0.133027 11 6 0 -4.420444 2.313571 -0.092722 12 1 0 -7.042113 1.898212 -0.102748 13 1 0 -8.289094 -0.241658 -0.176223 14 1 0 -4.862305 2.985074 0.673876 15 8 0 -3.047526 2.273782 0.296159 16 16 0 -2.038280 1.214504 -0.545485 17 1 0 -4.485379 2.800536 -1.090187 18 1 0 -2.558108 -0.648127 0.876286 19 8 0 -2.202190 1.432859 -1.985323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392805 0.000000 3 C 2.437558 1.409871 0.000000 4 C 2.807872 2.426233 1.404070 0.000000 5 C 2.415577 2.784979 2.429136 1.406785 0.000000 6 C 1.400470 2.417872 2.814015 2.434843 1.393075 7 H 4.018174 2.661065 2.146659 3.367957 4.517883 8 H 1.088814 2.155528 3.423154 3.896684 3.402791 9 H 2.149835 1.088869 2.165519 3.412614 3.873837 10 C 3.774869 2.479768 1.491231 2.549804 3.823209 11 C 4.310470 3.836562 2.563936 1.504917 2.480776 12 H 3.401812 3.874827 3.415414 2.164020 1.089857 13 H 2.162041 3.404503 3.902266 3.420477 2.156423 14 H 4.817159 4.534676 3.372252 2.179806 2.725552 15 O 5.110599 4.292662 2.891793 2.459504 3.716034 16 S 5.215156 4.087536 2.795181 3.091366 4.485005 17 H 4.796519 4.397944 3.192170 2.163999 2.894464 18 H 4.168311 2.882840 2.136186 3.161312 4.368366 19 O 5.481319 4.475897 3.310554 3.471729 4.703558 6 7 8 9 10 6 C 0.000000 7 H 4.781212 0.000000 8 H 2.161419 4.715381 0.000000 9 H 3.402614 2.472100 2.475922 0.000000 10 C 4.303544 1.109368 4.635116 2.661579 0.000000 11 C 3.779658 3.984652 5.399077 4.723679 3.058121 12 H 2.150666 5.465012 4.300840 4.963678 4.708929 13 H 1.088256 5.845088 2.490713 4.300994 5.391659 14 H 4.076052 4.951591 5.882811 5.472324 3.943935 15 O 4.879824 3.616227 6.175570 4.948957 2.651612 16 S 5.378403 2.412015 6.186198 4.431257 1.822704 17 H 4.183806 4.385233 5.861472 5.279374 3.645365 18 H 4.775657 1.774227 4.946184 2.889686 1.109216 19 O 5.577503 2.827273 6.422883 4.844654 2.655927 11 12 13 14 15 11 C 0.000000 12 H 2.654387 0.000000 13 H 4.637092 2.477782 0.000000 14 H 1.110779 2.556556 4.783027 0.000000 15 O 1.427486 4.031985 5.833063 1.985454 0.000000 16 S 2.662264 5.069696 6.428798 3.549208 1.687902 17 H 1.111884 2.885500 4.955655 1.813297 2.065634 18 H 3.630279 5.248680 5.840992 4.307022 3.018879 19 O 3.046021 5.213971 6.567134 4.069020 2.574278 16 17 18 19 16 S 0.000000 17 H 2.966562 0.000000 18 H 2.400218 4.413010 0.000000 19 O 1.465497 2.807982 3.556120 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 2.978419 -0.855557 0.111311 2 6 0 1.736106 -1.444721 -0.111064 3 6 0 0.569009 -0.658931 -0.201380 4 6 0 0.671873 0.735280 -0.070979 5 6 0 1.930784 1.320553 0.156275 6 6 0 3.077533 0.534801 0.246941 7 1 0 -0.770813 -2.300559 0.142250 8 1 0 3.871474 -1.474455 0.181548 9 1 0 1.665175 -2.526486 -0.213000 10 6 0 -0.718441 -1.367306 -0.455239 11 6 0 -0.509123 1.666197 -0.129439 12 1 0 2.010638 2.402099 0.264295 13 1 0 4.046177 0.998310 0.423548 14 1 0 -0.316605 2.542251 -0.784645 15 8 0 -1.671542 1.092135 -0.726892 16 16 0 -2.210644 -0.381201 -0.104268 17 1 0 -0.780502 2.020632 0.888901 18 1 0 -0.768746 -1.677551 -1.518996 19 8 0 -2.328891 -0.275499 1.352621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1829735 0.7283609 0.6073248 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8105487370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000457 -0.000195 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779804043297E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121303 0.000123711 0.000013045 2 6 0.000075199 0.000140967 -0.000065113 3 6 0.000095632 -0.000195094 -0.000049663 4 6 -0.000237885 0.000041972 0.000135660 5 6 0.000159313 0.000019862 -0.000000963 6 6 0.000029642 -0.000172185 -0.000024162 7 1 0.000067262 -0.000082589 0.000053051 8 1 0.000005599 -0.000001223 -0.000011638 9 1 -0.000009352 0.000006602 -0.000014328 10 6 -0.000224551 0.000132972 -0.000156495 11 6 0.000187589 0.000028653 -0.000007332 12 1 -0.000000894 -0.000006596 0.000011131 13 1 0.000005018 0.000004624 0.000015841 14 1 0.000001380 0.000021260 0.000004617 15 8 0.000060890 -0.000298937 -0.000115734 16 16 -0.000190341 0.000409532 -0.000385466 17 1 -0.000031782 -0.000013525 -0.000006345 18 1 0.000056653 0.000032062 0.000113969 19 8 0.000071931 -0.000192068 0.000489923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489923 RMS 0.000141860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518008 RMS 0.000075126 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.38D-06 DEPred=-5.74D-07 R= 5.88D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.9384D+00 1.4975D-01 Trust test= 5.88D+00 RLast= 4.99D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00053 0.00414 0.01817 0.01927 0.02024 Eigenvalues --- 0.02068 0.02125 0.02143 0.02160 0.02246 Eigenvalues --- 0.02297 0.04890 0.06578 0.07054 0.08113 Eigenvalues --- 0.09624 0.11611 0.12113 0.12481 0.12777 Eigenvalues --- 0.15991 0.16000 0.16017 0.16072 0.16590 Eigenvalues --- 0.21057 0.21684 0.22004 0.23439 0.23900 Eigenvalues --- 0.24836 0.30710 0.33656 0.33684 0.33706 Eigenvalues --- 0.33771 0.35189 0.37214 0.37265 0.38073 Eigenvalues --- 0.39096 0.39770 0.40685 0.41346 0.42329 Eigenvalues --- 0.45702 0.48478 0.50648 0.56377 0.72835 Eigenvalues --- 3.13732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.54327027D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.07664 -5.21140 2.83119 -0.06352 -0.63291 Iteration 1 RMS(Cart)= 0.01783957 RMS(Int)= 0.00018198 Iteration 2 RMS(Cart)= 0.00022618 RMS(Int)= 0.00003961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63202 0.00005 -0.00010 0.00004 -0.00004 2.63198 R2 2.64650 -0.00015 0.00014 0.00011 0.00027 2.64677 R3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R4 2.66427 -0.00012 -0.00004 -0.00007 -0.00012 2.66415 R5 2.05766 -0.00001 -0.00007 0.00001 -0.00006 2.05761 R6 2.65331 0.00004 -0.00011 0.00008 -0.00006 2.65324 R7 2.81802 -0.00007 0.00006 -0.00006 -0.00001 2.81801 R8 2.65844 -0.00013 0.00042 -0.00012 0.00029 2.65872 R9 2.84388 0.00002 0.00000 -0.00004 -0.00004 2.84384 R10 2.63253 0.00004 -0.00017 0.00003 -0.00012 2.63241 R11 2.05953 -0.00001 -0.00004 0.00001 -0.00003 2.05950 R12 2.05651 -0.00001 0.00004 0.00001 0.00005 2.05656 R13 2.09640 0.00005 -0.00044 -0.00005 -0.00048 2.09592 R14 3.44441 -0.00002 -0.00242 -0.00008 -0.00250 3.44192 R15 2.09612 0.00011 0.00032 -0.00002 0.00030 2.09641 R16 2.09907 0.00002 0.00009 0.00004 0.00013 2.09919 R17 2.69756 -0.00010 0.00081 -0.00020 0.00062 2.69817 R18 2.10116 0.00000 -0.00029 0.00002 -0.00027 2.10089 R19 3.18967 -0.00029 0.00183 -0.00028 0.00157 3.19124 R20 2.76939 -0.00052 0.00044 0.00006 0.00050 2.76989 A1 2.09271 0.00000 -0.00001 -0.00001 -0.00001 2.09270 A2 2.09606 -0.00001 0.00013 -0.00005 0.00007 2.09614 A3 2.09441 0.00000 -0.00012 0.00006 -0.00006 2.09435 A4 2.10927 0.00002 -0.00033 -0.00003 -0.00038 2.10889 A5 2.08667 -0.00002 0.00029 0.00000 0.00031 2.08698 A6 2.08724 -0.00001 0.00003 0.00003 0.00007 2.08731 A7 2.07926 -0.00004 0.00062 0.00002 0.00065 2.07992 A8 2.04973 0.00008 0.00131 0.00029 0.00172 2.05145 A9 2.15406 -0.00004 -0.00192 -0.00031 -0.00237 2.15169 A10 2.08711 0.00002 -0.00048 0.00005 -0.00041 2.08670 A11 2.15693 -0.00007 0.00158 0.00017 0.00163 2.15856 A12 2.03890 0.00006 -0.00108 -0.00022 -0.00120 2.03770 A13 2.10889 0.00001 0.00000 -0.00003 -0.00005 2.10884 A14 2.08799 0.00000 -0.00010 0.00002 -0.00007 2.08792 A15 2.08630 -0.00001 0.00010 0.00001 0.00013 2.08643 A16 2.08910 -0.00001 0.00019 0.00000 0.00019 2.08929 A17 2.09619 0.00001 -0.00021 0.00006 -0.00016 2.09603 A18 2.09789 0.00000 0.00003 -0.00006 -0.00004 2.09786 A19 1.92697 0.00004 0.00124 0.00041 0.00170 1.92866 A20 2.00097 0.00006 -0.00340 -0.00079 -0.00434 1.99663 A21 1.91269 -0.00002 -0.00013 0.00012 0.00003 1.91273 A22 1.88890 -0.00003 0.00164 0.00020 0.00190 1.89080 A23 1.85363 -0.00002 0.00007 -0.00006 -0.00001 1.85362 A24 1.87429 -0.00004 0.00082 0.00016 0.00101 1.87530 A25 1.95494 0.00000 -0.00113 -0.00031 -0.00141 1.95353 A26 1.98945 0.00003 0.00256 0.00076 0.00319 1.99265 A27 1.93173 -0.00003 0.00026 -0.00023 0.00004 1.93177 A28 1.78383 0.00000 -0.00081 0.00005 -0.00072 1.78311 A29 1.90830 0.00000 0.00108 -0.00003 0.00103 1.90933 A30 1.88890 0.00000 -0.00206 -0.00023 -0.00225 1.88665 A31 2.04511 0.00010 0.00077 0.00084 0.00152 2.04663 A32 1.71099 -0.00004 -0.00347 -0.00061 -0.00423 1.70676 A33 1.87183 -0.00012 0.00223 0.00019 0.00242 1.87425 A34 1.90659 0.00011 0.00091 0.00051 0.00145 1.90805 D1 -0.00087 -0.00001 0.00040 0.00031 0.00072 -0.00015 D2 -3.13874 -0.00001 0.00088 -0.00053 0.00035 -3.13838 D3 3.13878 0.00000 0.00012 0.00063 0.00075 3.13952 D4 0.00091 0.00000 0.00060 -0.00021 0.00038 0.00129 D5 -0.00169 0.00001 -0.00098 0.00034 -0.00064 -0.00233 D6 3.13860 0.00001 -0.00130 0.00038 -0.00091 3.13768 D7 -3.14134 0.00001 -0.00069 0.00002 -0.00067 3.14117 D8 -0.00105 0.00001 -0.00101 0.00007 -0.00095 -0.00199 D9 0.00576 -0.00001 0.00099 -0.00066 0.00032 0.00608 D10 3.13060 -0.00003 0.00147 -0.00088 0.00059 3.13119 D11 -3.13956 -0.00001 0.00051 0.00018 0.00069 -3.13888 D12 -0.01472 -0.00003 0.00099 -0.00004 0.00095 -0.01377 D13 -0.00804 0.00002 -0.00179 0.00036 -0.00142 -0.00946 D14 -3.12460 0.00003 -0.00288 0.00050 -0.00237 -3.12697 D15 -3.13182 0.00004 -0.00234 0.00059 -0.00175 -3.13356 D16 0.03481 0.00006 -0.00343 0.00073 -0.00270 0.03211 D17 0.72067 -0.00006 -0.02229 -0.00523 -0.02750 0.69317 D18 2.85937 -0.00003 -0.02165 -0.00523 -0.02686 2.83251 D19 -1.31516 -0.00005 -0.02302 -0.00547 -0.02850 -1.34367 D20 -2.43845 -0.00008 -0.02175 -0.00546 -0.02719 -2.46564 D21 -0.29976 -0.00005 -0.02111 -0.00546 -0.02655 -0.32630 D22 1.80890 -0.00008 -0.02249 -0.00570 -0.02819 1.78070 D23 0.00561 -0.00002 0.00123 0.00028 0.00151 0.00712 D24 -3.13445 -0.00001 0.00187 -0.00059 0.00128 -3.13317 D25 3.12383 -0.00003 0.00229 0.00016 0.00244 3.12626 D26 -0.01623 -0.00002 0.00293 -0.00071 0.00221 -0.01402 D27 -2.33377 0.00000 0.02343 0.00422 0.02766 -2.30611 D28 -0.31906 0.00002 0.02331 0.00457 0.02788 -0.29118 D29 1.81490 0.00002 0.02266 0.00465 0.02729 1.84218 D30 0.83222 0.00001 0.02236 0.00435 0.02672 0.85895 D31 2.84692 0.00003 0.02224 0.00470 0.02695 2.87387 D32 -1.30230 0.00003 0.02158 0.00478 0.02635 -1.27595 D33 -0.00068 0.00000 0.00016 -0.00063 -0.00048 -0.00116 D34 -3.14098 0.00000 0.00048 -0.00068 -0.00020 -3.14117 D35 3.13937 -0.00001 -0.00048 0.00023 -0.00025 3.13913 D36 -0.00092 -0.00001 -0.00016 0.00019 0.00003 -0.00089 D37 0.70426 0.00000 0.02296 0.00463 0.02757 0.73183 D38 -1.26963 -0.00007 0.02271 0.00427 0.02699 -1.24264 D39 2.86341 0.00007 0.02345 0.00477 0.02819 2.89160 D40 0.88952 0.00000 0.02320 0.00441 0.02761 0.91713 D41 -1.42542 0.00002 0.02475 0.00488 0.02963 -1.39579 D42 2.88388 -0.00005 0.02450 0.00451 0.02905 2.91293 D43 0.92477 0.00001 -0.01716 -0.00428 -0.02147 0.90330 D44 3.03766 0.00003 -0.01773 -0.00423 -0.02199 3.01568 D45 -1.23254 0.00003 -0.01771 -0.00434 -0.02204 -1.25459 D46 -1.05781 0.00002 -0.00505 -0.00014 -0.00511 -1.06292 D47 0.88813 -0.00010 -0.00383 -0.00004 -0.00385 0.88427 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.067121 0.001800 NO RMS Displacement 0.017850 0.001200 NO Predicted change in Energy=-2.364920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.500618 -1.458332 -0.207655 2 6 0 -5.107904 -1.459372 -0.193993 3 6 0 -4.384874 -0.249903 -0.149676 4 6 0 -5.086347 0.965749 -0.111717 5 6 0 -6.493130 0.956188 -0.130107 6 6 0 -7.198292 -0.244240 -0.176978 7 1 0 -2.542476 -1.140279 -0.801865 8 1 0 -7.047042 -2.399413 -0.243930 9 1 0 -4.570910 -2.406196 -0.221028 10 6 0 -2.896415 -0.336977 -0.123954 11 6 0 -4.418450 2.313971 -0.081279 12 1 0 -7.038676 1.899411 -0.108656 13 1 0 -8.286475 -0.239681 -0.191220 14 1 0 -4.847593 2.971899 0.704180 15 8 0 -3.037837 2.274413 0.280646 16 16 0 -2.044449 1.208830 -0.573477 17 1 0 -4.502107 2.816008 -1.069677 18 1 0 -2.557860 -0.619441 0.894036 19 8 0 -2.237709 1.413090 -2.012013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392782 0.000000 3 C 2.437219 1.409805 0.000000 4 C 2.808120 2.426612 1.404036 0.000000 5 C 2.415777 2.785295 2.428947 1.406936 0.000000 6 C 1.400610 2.417966 2.813556 2.434881 1.393011 7 H 4.015114 2.655702 2.147685 3.373861 4.522622 8 H 1.088819 2.155557 3.422925 3.896938 3.402915 9 H 2.149977 1.088839 2.165479 3.412864 3.874123 10 C 3.775543 2.480999 1.491225 2.548146 3.822130 11 C 4.310646 3.837469 2.565006 1.504897 2.479971 12 H 3.402021 3.875124 3.415245 2.164099 1.089839 13 H 2.162097 3.404551 3.901835 3.420556 2.156368 14 H 4.815691 4.528867 3.364994 2.178836 2.732566 15 O 5.114947 4.295534 2.893417 2.462304 3.720953 16 S 5.206249 4.080204 2.790179 3.086333 4.477853 17 H 4.796573 4.405983 3.203116 2.163904 2.881995 18 H 4.178853 2.896898 2.136323 3.149224 4.360944 19 O 5.447309 4.449073 3.293048 3.453401 4.675355 6 7 8 9 10 6 C 0.000000 7 H 4.782259 0.000000 8 H 2.161511 4.710396 0.000000 9 H 3.402813 2.460582 2.476248 0.000000 10 C 4.303203 1.109113 4.636350 2.663648 0.000000 11 C 3.779038 3.996294 5.399254 4.724696 3.057113 12 H 2.150671 5.471386 4.300960 4.963945 4.707440 13 H 1.088285 5.846152 2.490665 4.301174 5.391357 14 H 4.079924 4.948913 5.881112 5.464107 3.929575 15 O 4.884918 3.616260 6.180094 4.950767 2.646330 16 S 5.369425 2.412158 6.176889 4.424437 1.821383 17 H 4.175098 4.423130 5.861669 5.291158 3.662506 18 H 4.777182 1.774145 4.961454 2.913457 1.109374 19 O 5.542696 2.842012 6.386782 4.820622 2.657329 11 12 13 14 15 11 C 0.000000 12 H 2.652959 0.000000 13 H 4.636253 2.477809 0.000000 14 H 1.110846 2.571337 4.789770 0.000000 15 O 1.427812 4.037189 5.838795 1.985217 0.000000 16 S 2.664484 5.063127 6.419282 3.549427 1.688731 17 H 1.111741 2.863196 4.942708 1.813899 2.064166 18 H 3.608039 5.237148 5.842861 4.263408 2.996835 19 O 3.048762 5.187346 6.529510 4.076651 2.576503 16 17 18 19 16 S 0.000000 17 H 2.978139 0.000000 18 H 2.399950 4.408920 0.000000 19 O 1.465762 2.825539 3.560731 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 2.973037 -0.855615 0.115159 2 6 0 1.732244 -1.444028 -0.117314 3 6 0 0.566231 -0.657452 -0.213551 4 6 0 0.668017 0.736435 -0.079260 5 6 0 1.925409 1.320732 0.159553 6 6 0 3.071238 0.534436 0.255957 7 1 0 -0.768905 -2.311157 0.095034 8 1 0 3.865667 -1.474684 0.189267 9 1 0 1.661619 -2.525429 -0.222933 10 6 0 -0.721137 -1.362337 -0.477321 11 6 0 -0.510814 1.669496 -0.146126 12 1 0 2.004562 2.401877 0.271842 13 1 0 4.038661 0.997150 0.441306 14 1 0 -0.319798 2.531633 -0.820078 15 8 0 -1.682277 1.091098 -0.722127 16 16 0 -2.207752 -0.383964 -0.089765 17 1 0 -0.773092 2.044044 0.867231 18 1 0 -0.778294 -1.643931 -1.548837 19 8 0 -2.296691 -0.281858 1.369729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1722489 0.7309991 0.6099899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9096798323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000766 -0.001155 -0.000380 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) = -0.779870887742E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000167599 0.000184752 0.000024426 2 6 0.000074820 0.000205637 -0.000055615 3 6 0.000147342 -0.000201080 -0.000096707 4 6 -0.000375631 0.000007710 0.000168350 5 6 0.000218865 0.000012273 0.000039267 6 6 0.000043964 -0.000259117 -0.000043300 7 1 0.000082586 -0.000097554 0.000050795 8 1 0.000009708 0.000008938 -0.000027271 9 1 -0.000012046 0.000003169 -0.000029915 10 6 -0.000430811 -0.000245522 -0.000013599 11 6 0.000515439 0.000009844 0.000081480 12 1 -0.000011328 -0.000006244 0.000011354 13 1 0.000017009 0.000002765 0.000023111 14 1 -0.000032140 0.000060276 -0.000025598 15 8 -0.000020454 -0.000423647 -0.000308234 16 16 -0.000175954 0.000945867 -0.000742725 17 1 -0.000069439 -0.000002292 -0.000038476 18 1 0.000056109 0.000036271 0.000084121 19 8 0.000129561 -0.000242045 0.000898535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945867 RMS 0.000253879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932658 RMS 0.000129126 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.68D-06 DEPred=-2.36D-06 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.9384D+00 3.7138D-01 Trust test= 2.83D+00 RLast= 1.24D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00032 0.00404 0.01813 0.01928 0.02021 Eigenvalues --- 0.02067 0.02072 0.02148 0.02166 0.02233 Eigenvalues --- 0.02298 0.04884 0.06507 0.06959 0.08124 Eigenvalues --- 0.09251 0.11557 0.12126 0.12458 0.12710 Eigenvalues --- 0.15995 0.16000 0.16021 0.16077 0.16917 Eigenvalues --- 0.20782 0.21187 0.22001 0.23033 0.24132 Eigenvalues --- 0.24755 0.31635 0.33655 0.33684 0.33706 Eigenvalues --- 0.33772 0.34588 0.37206 0.37287 0.38025 Eigenvalues --- 0.39094 0.39770 0.40382 0.41222 0.42025 Eigenvalues --- 0.45931 0.48484 0.52941 0.56567 0.70910 Eigenvalues --- 3.31598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.47323938D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.99775 -4.60017 2.49008 0.00000 0.11233 Iteration 1 RMS(Cart)= 0.01979148 RMS(Int)= 0.00022357 Iteration 2 RMS(Cart)= 0.00028171 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 0.00005 0.00022 0.00000 0.00023 2.63221 R2 2.64677 -0.00024 -0.00003 -0.00030 -0.00032 2.64645 R3 2.05757 -0.00001 0.00002 -0.00004 -0.00002 2.05755 R4 2.66415 -0.00016 -0.00046 -0.00011 -0.00057 2.66357 R5 2.05761 -0.00001 -0.00001 -0.00003 -0.00004 2.05757 R6 2.65324 0.00005 0.00026 0.00012 0.00037 2.65361 R7 2.81801 -0.00009 -0.00022 -0.00008 -0.00032 2.81769 R8 2.65872 -0.00016 -0.00028 0.00012 -0.00017 2.65856 R9 2.84384 0.00009 0.00015 0.00008 0.00024 2.84409 R10 2.63241 0.00006 0.00018 0.00002 0.00020 2.63261 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05656 -0.00002 0.00002 -0.00003 -0.00001 2.05655 R13 2.09592 0.00007 -0.00027 -0.00013 -0.00039 2.09553 R14 3.44192 0.00037 -0.00213 0.00025 -0.00188 3.44003 R15 2.09641 0.00009 0.00047 -0.00002 0.00045 2.09686 R16 2.09919 0.00003 0.00019 0.00004 0.00023 2.09942 R17 2.69817 -0.00028 -0.00014 0.00008 -0.00005 2.69813 R18 2.10089 0.00004 -0.00017 0.00003 -0.00013 2.10075 R19 3.19124 -0.00049 0.00044 -0.00078 -0.00032 3.19092 R20 2.76989 -0.00093 0.00012 -0.00006 0.00005 2.76994 A1 2.09270 0.00001 -0.00001 0.00003 0.00002 2.09272 A2 2.09614 -0.00001 -0.00008 -0.00001 -0.00009 2.09604 A3 2.09435 0.00000 0.00009 -0.00002 0.00007 2.09442 A4 2.10889 0.00005 -0.00018 0.00000 -0.00020 2.10869 A5 2.08698 -0.00003 0.00006 -0.00003 0.00004 2.08702 A6 2.08731 -0.00001 0.00012 0.00003 0.00016 2.08747 A7 2.07992 -0.00006 0.00030 0.00006 0.00038 2.08030 A8 2.05145 0.00009 0.00197 0.00031 0.00234 2.05379 A9 2.15169 -0.00003 -0.00228 -0.00037 -0.00273 2.14896 A10 2.08670 0.00001 -0.00013 -0.00016 -0.00029 2.08641 A11 2.15856 -0.00009 0.00066 0.00039 0.00099 2.15955 A12 2.03770 0.00008 -0.00055 -0.00023 -0.00073 2.03697 A13 2.10884 0.00002 -0.00005 0.00003 -0.00003 2.10881 A14 2.08792 0.00000 0.00004 0.00010 0.00014 2.08806 A15 2.08643 -0.00002 0.00001 -0.00013 -0.00011 2.08632 A16 2.08929 -0.00002 0.00007 0.00005 0.00012 2.08941 A17 2.09603 0.00001 0.00005 -0.00003 0.00002 2.09606 A18 2.09786 0.00001 -0.00012 -0.00002 -0.00014 2.09772 A19 1.92866 0.00007 0.00199 0.00045 0.00247 1.93114 A20 1.99663 -0.00001 -0.00410 -0.00066 -0.00486 1.99177 A21 1.91273 0.00000 0.00011 0.00002 0.00015 1.91288 A22 1.89080 -0.00001 0.00194 0.00026 0.00224 1.89304 A23 1.85362 -0.00003 -0.00049 -0.00002 -0.00052 1.85311 A24 1.87530 -0.00002 0.00075 -0.00002 0.00075 1.87605 A25 1.95353 0.00000 -0.00091 -0.00028 -0.00118 1.95235 A26 1.99265 0.00009 0.00268 0.00110 0.00372 1.99637 A27 1.93177 -0.00007 -0.00068 -0.00002 -0.00069 1.93108 A28 1.78311 0.00000 -0.00021 -0.00005 -0.00025 1.78287 A29 1.90933 -0.00002 0.00044 0.00004 0.00047 1.90980 A30 1.88665 0.00001 -0.00131 -0.00083 -0.00212 1.88454 A31 2.04663 0.00014 0.00215 0.00161 0.00373 2.05036 A32 1.70676 -0.00003 -0.00438 0.00003 -0.00444 1.70232 A33 1.87425 -0.00014 0.00154 0.00008 0.00162 1.87587 A34 1.90805 0.00009 0.00249 0.00088 0.00339 1.91143 D1 -0.00015 -0.00001 0.00060 -0.00045 0.00015 0.00000 D2 -3.13838 -0.00001 -0.00033 0.00081 0.00048 -3.13790 D3 3.13952 -0.00001 0.00085 -0.00098 -0.00012 3.13940 D4 0.00129 -0.00001 -0.00008 0.00029 0.00021 0.00150 D5 -0.00233 0.00002 0.00062 0.00006 0.00068 -0.00166 D6 3.13768 0.00002 0.00039 -0.00024 0.00015 3.13783 D7 3.14117 0.00002 0.00037 0.00058 0.00095 -3.14106 D8 -0.00199 0.00001 0.00014 0.00028 0.00042 -0.00158 D9 0.00608 -0.00002 -0.00133 0.00021 -0.00113 0.00495 D10 3.13119 -0.00005 -0.00190 0.00036 -0.00154 3.12964 D11 -3.13888 -0.00002 -0.00039 -0.00106 -0.00145 -3.14033 D12 -0.01377 -0.00005 -0.00096 -0.00091 -0.00187 -0.01564 D13 -0.00946 0.00004 0.00084 0.00043 0.00127 -0.00819 D14 -3.12697 0.00007 0.00173 0.00061 0.00235 -3.12461 D15 -3.13356 0.00007 0.00140 0.00026 0.00166 -3.13191 D16 0.03211 0.00010 0.00229 0.00044 0.00274 0.03485 D17 0.69317 -0.00005 -0.02801 -0.00538 -0.03337 0.65980 D18 2.83251 -0.00001 -0.02690 -0.00518 -0.03206 2.80045 D19 -1.34367 -0.00006 -0.02864 -0.00564 -0.03429 -1.37796 D20 -2.46564 -0.00008 -0.02857 -0.00522 -0.03377 -2.49941 D21 -0.32630 -0.00005 -0.02747 -0.00501 -0.03246 -0.35876 D22 1.78070 -0.00009 -0.02921 -0.00547 -0.03469 1.74602 D23 0.00712 -0.00003 0.00037 -0.00083 -0.00046 0.00665 D24 -3.13317 -0.00001 -0.00032 0.00058 0.00026 -3.13291 D25 3.12626 -0.00006 -0.00046 -0.00099 -0.00145 3.12482 D26 -0.01402 -0.00004 -0.00114 0.00042 -0.00072 -0.01474 D27 -2.30611 -0.00004 0.02168 0.00535 0.02703 -2.27908 D28 -0.29118 0.00002 0.02254 0.00581 0.02835 -0.26283 D29 1.84218 0.00004 0.02225 0.00551 0.02775 1.86993 D30 0.85895 -0.00002 0.02255 0.00552 0.02808 0.88702 D31 2.87387 0.00004 0.02341 0.00599 0.02940 2.90327 D32 -1.27595 0.00006 0.02312 0.00569 0.02879 -1.24715 D33 -0.00116 0.00000 -0.00111 0.00058 -0.00052 -0.00168 D34 -3.14117 0.00001 -0.00088 0.00088 0.00001 -3.14117 D35 3.13913 -0.00002 -0.00042 -0.00082 -0.00125 3.13788 D36 -0.00089 -0.00001 -0.00019 -0.00052 -0.00072 -0.00160 D37 0.73183 -0.00003 0.02560 0.00356 0.02916 0.76099 D38 -1.24264 -0.00008 0.02422 0.00258 0.02680 -1.21584 D39 2.89160 0.00006 0.02681 0.00388 0.03068 2.92228 D40 0.91713 0.00001 0.02543 0.00290 0.02833 0.94545 D41 -1.39579 0.00000 0.02759 0.00398 0.03157 -1.36422 D42 2.91293 -0.00004 0.02620 0.00300 0.02922 2.94214 D43 0.90330 0.00002 -0.01888 -0.00650 -0.02540 0.87790 D44 3.01568 0.00007 -0.01874 -0.00630 -0.02505 2.99063 D45 -1.25459 0.00005 -0.01886 -0.00660 -0.02547 -1.28005 D46 -1.06292 0.00005 -0.00410 0.00195 -0.00211 -1.06503 D47 0.88427 -0.00009 -0.00359 0.00230 -0.00129 0.88298 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.071905 0.001800 NO RMS Displacement 0.019807 0.001200 NO Predicted change in Energy=-2.915223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.498560 -1.457209 -0.218328 2 6 0 -5.105795 -1.458966 -0.198758 3 6 0 -4.382807 -0.250168 -0.145898 4 6 0 -5.083743 0.965981 -0.106775 5 6 0 -6.490355 0.957003 -0.130985 6 6 0 -7.195752 -0.243098 -0.185297 7 1 0 -2.534467 -1.156104 -0.763815 8 1 0 -7.045154 -2.397895 -0.261303 9 1 0 -4.569086 -2.405861 -0.228112 10 6 0 -2.894510 -0.334332 -0.112102 11 6 0 -4.416394 2.314472 -0.070442 12 1 0 -7.035771 1.900279 -0.108906 13 1 0 -8.283861 -0.237970 -0.204001 14 1 0 -4.830331 2.959355 0.733938 15 8 0 -3.027821 2.276273 0.259679 16 16 0 -2.051180 1.202419 -0.603016 17 1 0 -4.522246 2.830626 -1.049316 18 1 0 -2.559116 -0.585165 0.915432 19 8 0 -2.272214 1.386085 -2.040358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392904 0.000000 3 C 2.436925 1.409502 0.000000 4 C 2.808202 2.426791 1.404229 0.000000 5 C 2.415805 2.785409 2.428835 1.406849 0.000000 6 C 1.400440 2.417941 2.813230 2.434876 1.393118 7 H 4.012762 2.650046 2.149164 3.381384 4.529321 8 H 1.088807 2.155600 3.422592 3.897008 3.402958 9 H 2.150095 1.088820 2.165288 3.413050 3.874217 10 C 3.776416 2.482356 1.491058 2.546288 3.820733 11 C 4.310784 3.838042 2.565969 1.505026 2.479456 12 H 3.401954 3.875230 3.415261 2.164101 1.089833 13 H 2.161954 3.404550 3.901505 3.420483 2.156375 14 H 4.816206 4.524087 3.357891 2.178200 2.741019 15 O 5.119904 4.298855 2.895408 2.465354 3.725887 16 S 5.196229 4.071494 2.784861 3.081980 4.470941 17 H 4.793943 4.411868 3.213549 2.163461 2.868318 18 H 4.191073 2.913849 2.136468 3.134438 4.350622 19 O 5.409816 4.417577 3.274279 3.438012 4.650003 6 7 8 9 10 6 C 0.000000 7 H 4.784961 0.000000 8 H 2.161390 4.705407 0.000000 9 H 3.402757 2.447150 2.476303 0.000000 10 C 4.302833 1.108905 4.637715 2.666251 0.000000 11 C 3.778781 4.008406 5.399371 4.725433 3.055164 12 H 2.150696 5.480158 4.300885 4.964029 4.705693 13 H 1.088281 5.849094 2.490573 4.301149 5.390996 14 H 4.086064 4.944822 5.881842 5.457044 3.912999 15 O 4.890490 3.615544 6.185324 4.953365 2.640313 16 S 5.360097 2.412894 6.165939 4.415891 1.820386 17 H 4.164366 4.463944 5.858622 5.300695 3.680334 18 H 4.777762 1.773824 4.979481 2.943231 1.109610 19 O 5.507877 2.856758 6.345431 4.789437 2.658055 11 12 13 14 15 11 C 0.000000 12 H 2.652201 0.000000 13 H 4.635741 2.477676 0.000000 14 H 1.110966 2.587662 4.798904 0.000000 15 O 1.427787 4.042387 5.844859 1.985086 0.000000 16 S 2.667309 5.057401 6.409387 3.549360 1.688560 17 H 1.111672 2.840374 4.927533 1.814244 2.062543 18 H 3.581805 5.221795 5.843490 4.213666 2.972798 19 O 3.056138 5.165886 6.492277 4.088504 2.579447 16 17 18 19 16 S 0.000000 17 H 2.992726 0.000000 18 H 2.399822 4.402470 0.000000 19 O 1.465790 2.851580 3.564384 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 2.966374 -0.857316 0.120404 2 6 0 1.726597 -1.443628 -0.123265 3 6 0 0.562903 -0.655190 -0.227556 4 6 0 0.665075 0.738408 -0.088614 5 6 0 1.921302 1.320359 0.161288 6 6 0 3.065344 0.532157 0.264640 7 1 0 -0.768809 -2.321380 0.035620 8 1 0 3.857425 -1.477853 0.200795 9 1 0 1.655250 -2.524745 -0.231080 10 6 0 -0.724599 -1.354199 -0.505007 11 6 0 -0.511655 1.673971 -0.160235 12 1 0 2.001102 2.401038 0.277483 13 1 0 4.031880 0.993194 0.458573 14 1 0 -0.323843 2.522724 -0.852038 15 8 0 -1.693850 1.093102 -0.711218 16 16 0 -2.204678 -0.385399 -0.075354 17 1 0 -0.761170 2.067841 0.848934 18 1 0 -0.789199 -1.600527 -1.585000 19 8 0 -2.263130 -0.295762 1.386524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610047 0.7337932 0.6127072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0103584449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001800 -0.001258 -0.000224 Ang= -0.25 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) = -0.779956343953E-01 A.U. after 14 cycles NFock= 13 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 -0.000129444 0.000115959 0.000020906 2 6 0.000071238 0.000158390 -0.000070853 3 6 0.000124822 -0.000115970 -0.000093496 4 6 -0.000320342 0.000011240 0.000143440 5 6 0.000204550 0.000028541 0.000009606 6 6 0.000014483 -0.000186352 -0.000030494 7 1 0.000059919 -0.000050969 0.000052537 8 1 0.000008011 0.000000294 -0.000020026 9 1 -0.000007788 -0.000004536 -0.000012772 10 6 -0.000506490 -0.000665099 0.000159248 11 6 0.000521224 -0.000050876 0.000116722 12 1 -0.000010715 -0.000004882 0.000026395 13 1 0.000008561 0.000006299 0.000026966 14 1 -0.000039245 0.000059303 -0.000044778 15 8 -0.000075062 -0.000313632 -0.000307162 16 16 -0.000050672 0.001147382 -0.001107696 17 1 -0.000065066 0.000008209 -0.000051923 18 1 0.000022743 0.000047189 0.000030118 19 8 0.000169272 -0.000190491 0.001153264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153264 RMS 0.000310236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180276 RMS 0.000155016 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.55D-06 DEPred=-2.92D-06 R= 2.93D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.9384D+00 4.1077D-01 Trust test= 2.93D+00 RLast= 1.37D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00026 0.00411 0.01544 0.01857 0.01926 Eigenvalues --- 0.02026 0.02065 0.02151 0.02157 0.02205 Eigenvalues --- 0.02295 0.04922 0.06539 0.06956 0.08110 Eigenvalues --- 0.08669 0.11480 0.12118 0.12456 0.12627 Eigenvalues --- 0.15430 0.15996 0.16000 0.16023 0.16105 Eigenvalues --- 0.20359 0.21256 0.22001 0.22859 0.24078 Eigenvalues --- 0.24670 0.32025 0.33654 0.33684 0.33703 Eigenvalues --- 0.33772 0.34429 0.37203 0.37333 0.38063 Eigenvalues --- 0.38922 0.39793 0.39854 0.41059 0.41944 Eigenvalues --- 0.45867 0.48482 0.52957 0.54748 0.60057 Eigenvalues --- 3.19420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.07176536D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48106 -1.16843 -4.02599 4.86701 -1.15366 Iteration 1 RMS(Cart)= 0.01546882 RMS(Int)= 0.00014930 Iteration 2 RMS(Cart)= 0.00016753 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00005 0.00049 0.00013 0.00061 2.63281 R2 2.64645 -0.00016 -0.00070 -0.00003 -0.00077 2.64568 R3 2.05755 0.00000 -0.00004 0.00003 -0.00001 2.05754 R4 2.66357 -0.00012 -0.00087 -0.00008 -0.00093 2.66264 R5 2.05757 0.00000 0.00006 -0.00002 0.00004 2.05761 R6 2.65361 0.00005 0.00073 0.00007 0.00085 2.65445 R7 2.81769 -0.00009 -0.00059 -0.00003 -0.00061 2.81708 R8 2.65856 -0.00014 -0.00087 -0.00004 -0.00090 2.65766 R9 2.84409 0.00008 0.00057 -0.00011 0.00046 2.84455 R10 2.63261 0.00006 0.00055 0.00010 0.00064 2.63325 R11 2.05949 0.00000 0.00005 -0.00004 0.00001 2.05950 R12 2.05655 -0.00001 -0.00008 0.00003 -0.00005 2.05651 R13 2.09553 0.00003 0.00000 -0.00033 -0.00032 2.09521 R14 3.44003 0.00072 0.00010 0.00034 0.00044 3.44047 R15 2.09686 0.00002 0.00024 0.00003 0.00027 2.09713 R16 2.09942 0.00002 0.00033 -0.00013 0.00020 2.09962 R17 2.69813 -0.00031 -0.00146 0.00024 -0.00123 2.69690 R18 2.10075 0.00006 0.00021 0.00005 0.00025 2.10101 R19 3.19092 -0.00043 -0.00265 0.00018 -0.00250 3.18842 R20 2.76994 -0.00118 -0.00043 -0.00021 -0.00065 2.76930 A1 2.09272 -0.00001 0.00003 -0.00002 0.00000 2.09272 A2 2.09604 0.00000 -0.00027 -0.00006 -0.00032 2.09572 A3 2.09442 0.00001 0.00025 0.00008 0.00033 2.09474 A4 2.10869 0.00003 0.00018 -0.00011 0.00010 2.10880 A5 2.08702 -0.00003 -0.00034 0.00001 -0.00035 2.08667 A6 2.08747 -0.00001 0.00016 0.00011 0.00025 2.08772 A7 2.08030 -0.00004 -0.00027 0.00020 -0.00010 2.08020 A8 2.05379 0.00006 0.00207 0.00023 0.00213 2.05592 A9 2.14896 -0.00002 -0.00183 -0.00043 -0.00206 2.14691 A10 2.08641 0.00001 0.00020 -0.00013 0.00003 2.08644 A11 2.15955 -0.00004 -0.00060 0.00029 -0.00011 2.15944 A12 2.03697 0.00003 0.00033 -0.00016 0.00000 2.03697 A13 2.10881 0.00002 -0.00002 0.00001 0.00003 2.10883 A14 2.08806 0.00000 0.00031 0.00006 0.00036 2.08841 A15 2.08632 -0.00002 -0.00029 -0.00007 -0.00039 2.08593 A16 2.08941 -0.00002 -0.00009 0.00006 -0.00004 2.08937 A17 2.09606 0.00002 0.00030 0.00005 0.00035 2.09640 A18 2.09772 0.00000 -0.00021 -0.00010 -0.00031 2.09741 A19 1.93114 0.00008 0.00239 0.00052 0.00284 1.93397 A20 1.99177 -0.00009 -0.00370 -0.00053 -0.00400 1.98777 A21 1.91288 0.00002 0.00046 -0.00026 0.00014 1.91302 A22 1.89304 0.00002 0.00151 0.00047 0.00190 1.89493 A23 1.85311 -0.00003 -0.00098 0.00018 -0.00078 1.85233 A24 1.87605 -0.00001 0.00044 -0.00036 0.00004 1.87608 A25 1.95235 -0.00002 -0.00037 0.00012 -0.00031 1.95204 A26 1.99637 0.00013 0.00267 0.00028 0.00319 1.99956 A27 1.93108 -0.00007 -0.00172 0.00007 -0.00170 1.92938 A28 1.78287 0.00000 0.00083 -0.00015 0.00060 1.78347 A29 1.90980 -0.00002 -0.00090 0.00018 -0.00071 1.90910 A30 1.88454 -0.00001 -0.00042 -0.00053 -0.00102 1.88351 A31 2.05036 0.00010 0.00485 -0.00038 0.00465 2.05500 A32 1.70232 -0.00002 -0.00287 -0.00028 -0.00292 1.69939 A33 1.87587 -0.00008 -0.00026 0.00057 0.00034 1.87621 A34 1.91143 0.00003 0.00389 -0.00001 0.00382 1.91525 D1 0.00000 -0.00001 -0.00035 0.00020 -0.00015 -0.00016 D2 -3.13790 -0.00002 -0.00042 -0.00025 -0.00067 -3.13857 D3 3.13940 0.00000 -0.00045 0.00032 -0.00013 3.13927 D4 0.00150 -0.00001 -0.00052 -0.00013 -0.00064 0.00085 D5 -0.00166 0.00002 0.00246 0.00018 0.00264 0.00098 D6 3.13783 0.00002 0.00204 0.00027 0.00231 3.14014 D7 -3.14106 0.00001 0.00256 0.00006 0.00262 -3.13844 D8 -0.00158 0.00001 0.00214 0.00015 0.00229 0.00071 D9 0.00495 -0.00003 -0.00316 -0.00050 -0.00365 0.00130 D10 3.12964 -0.00006 -0.00460 -0.00082 -0.00542 3.12423 D11 -3.14033 -0.00001 -0.00309 -0.00006 -0.00314 3.13971 D12 -0.01564 -0.00004 -0.00453 -0.00038 -0.00491 -0.02055 D13 -0.00819 0.00004 0.00452 0.00043 0.00494 -0.00324 D14 -3.12461 0.00007 0.00788 0.00058 0.00845 -3.11617 D15 -3.13191 0.00007 0.00601 0.00076 0.00676 -3.12514 D16 0.03485 0.00010 0.00937 0.00090 0.01027 0.04512 D17 0.65980 -0.00002 -0.02559 -0.00311 -0.02873 0.63107 D18 2.80045 0.00001 -0.02448 -0.00247 -0.02699 2.77346 D19 -1.37796 -0.00005 -0.02608 -0.00349 -0.02955 -1.40750 D20 -2.49941 -0.00005 -0.02708 -0.00344 -0.03055 -2.52996 D21 -0.35876 -0.00002 -0.02597 -0.00280 -0.02880 -0.38757 D22 1.74602 -0.00007 -0.02756 -0.00381 -0.03136 1.71466 D23 0.00665 -0.00003 -0.00246 -0.00006 -0.00252 0.00413 D24 -3.13291 -0.00002 -0.00208 -0.00045 -0.00253 -3.13544 D25 3.12482 -0.00005 -0.00561 -0.00019 -0.00579 3.11903 D26 -0.01474 -0.00005 -0.00523 -0.00058 -0.00579 -0.02054 D27 -2.27908 -0.00006 0.01284 0.00106 0.01388 -2.26520 D28 -0.26283 0.00001 0.01541 0.00114 0.01655 -0.24628 D29 1.86993 0.00004 0.01549 0.00069 0.01621 1.88614 D30 0.88702 -0.00003 0.01612 0.00120 0.01729 0.90431 D31 2.90327 0.00004 0.01869 0.00128 0.01996 2.92323 D32 -1.24715 0.00006 0.01877 0.00083 0.01962 -1.22753 D33 -0.00168 -0.00001 -0.00106 -0.00025 -0.00130 -0.00299 D34 -3.14117 0.00000 -0.00063 -0.00034 -0.00097 3.14105 D35 3.13788 -0.00001 -0.00144 0.00014 -0.00129 3.13659 D36 -0.00160 -0.00001 -0.00101 0.00005 -0.00096 -0.00257 D37 0.76099 -0.00004 0.01816 0.00263 0.02083 0.78182 D38 -1.21584 -0.00004 0.01518 0.00259 0.01776 -1.19808 D39 2.92228 0.00003 0.01981 0.00330 0.02316 2.94544 D40 0.94545 0.00002 0.01683 0.00326 0.02009 0.96554 D41 -1.36422 0.00001 0.01965 0.00356 0.02321 -1.34100 D42 2.94214 0.00000 0.01667 0.00353 0.02015 2.96229 D43 0.87790 0.00003 -0.01849 -0.00117 -0.01962 0.85828 D44 2.99063 0.00008 -0.01699 -0.00097 -0.01793 2.97270 D45 -1.28005 0.00005 -0.01777 -0.00105 -0.01884 -1.29889 D46 -1.06503 0.00006 0.00249 -0.00059 0.00175 -1.06328 D47 0.88298 -0.00003 0.00205 -0.00008 0.00193 0.88491 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.064411 0.001800 NO RMS Displacement 0.015482 0.001200 NO Predicted change in Energy=-2.459093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.497238 -1.456131 -0.229277 2 6 0 -5.104192 -1.458091 -0.207078 3 6 0 -4.381402 -0.250240 -0.143966 4 6 0 -5.082543 0.966202 -0.101669 5 6 0 -6.488661 0.957403 -0.126945 6 6 0 -7.194257 -0.242627 -0.188445 7 1 0 -2.526523 -1.167959 -0.729730 8 1 0 -7.043466 -2.396620 -0.280345 9 1 0 -4.567784 -2.404997 -0.241924 10 6 0 -2.893537 -0.331926 -0.100728 11 6 0 -4.414936 2.314833 -0.065137 12 1 0 -7.034409 1.900371 -0.100032 13 1 0 -8.282340 -0.237032 -0.206983 14 1 0 -4.817388 2.953386 0.750194 15 8 0 -3.021343 2.278937 0.240370 16 16 0 -2.055625 1.197752 -0.622878 17 1 0 -4.538364 2.837800 -1.038473 18 1 0 -2.562831 -0.556709 0.934480 19 8 0 -2.292321 1.361371 -2.059799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.436845 1.409011 0.000000 4 C 2.808085 2.426679 1.404677 0.000000 5 C 2.415718 2.785281 2.428834 1.406373 0.000000 6 C 1.400033 2.417865 2.813216 2.434775 1.393456 7 H 4.012490 2.646076 2.150792 3.388560 4.536414 8 H 1.088803 2.155688 3.422299 3.896885 3.403059 9 H 2.150186 1.088843 2.165020 3.413155 3.874110 10 C 3.777172 2.483254 1.490733 2.544972 3.819421 11 C 4.310812 3.837991 2.566503 1.505271 2.479269 12 H 3.401671 3.875108 3.415480 2.163899 1.089841 13 H 2.161779 3.404646 3.901470 3.420170 2.156471 14 H 4.819243 4.523246 3.354523 2.178275 2.747085 15 O 5.123782 4.301609 2.897276 2.467551 3.728762 16 S 5.189021 4.064498 2.781236 3.080179 4.467161 17 H 4.788510 4.412036 3.218815 2.162548 2.858397 18 H 4.200340 2.928166 2.136392 3.121188 4.339505 19 O 5.382421 4.391874 3.260669 3.431584 4.637713 6 7 8 9 10 6 C 0.000000 7 H 4.789255 0.000000 8 H 2.161219 4.702588 0.000000 9 H 3.402508 2.436178 2.475995 0.000000 10 C 4.302541 1.108736 4.638656 2.668457 0.000000 11 C 3.778946 4.017167 5.399377 4.725612 3.053073 12 H 2.150770 5.489281 4.300782 4.963927 4.704251 13 H 1.088256 5.854001 2.490785 4.301072 5.390686 14 H 4.092071 4.942036 5.885575 5.455169 3.901096 15 O 4.894423 3.614835 6.189462 4.956139 2.636150 16 S 5.354340 2.414488 6.157548 4.408613 1.820619 17 H 4.155159 4.493210 5.852302 5.303044 3.692152 18 H 4.775951 1.773285 4.993712 2.969836 1.109751 19 O 5.486688 2.867306 6.313662 4.761085 2.658322 11 12 13 14 15 11 C 0.000000 12 H 2.652289 0.000000 13 H 4.635618 2.477350 0.000000 14 H 1.111073 2.597481 4.806334 0.000000 15 O 1.427138 4.045230 5.848787 1.985090 0.000000 16 S 2.669324 5.055228 6.403402 3.548931 1.687237 17 H 1.111806 2.826603 4.915621 1.813986 2.061339 18 H 3.560236 5.206003 5.841054 4.175854 2.955150 19 O 3.064843 5.159323 6.470560 4.099578 2.581507 16 17 18 19 16 S 0.000000 17 H 3.004408 0.000000 18 H 2.400157 4.395221 0.000000 19 O 1.465448 2.875354 3.566218 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 2.960807 -0.860282 0.125863 2 6 0 1.720859 -1.443896 -0.125135 3 6 0 0.560191 -0.653042 -0.237879 4 6 0 0.664340 0.740518 -0.095536 5 6 0 1.920235 1.319565 0.160032 6 6 0 3.062366 0.528727 0.268804 7 1 0 -0.770787 -2.328149 -0.017834 8 1 0 3.849526 -1.483265 0.212824 9 1 0 1.647919 -2.524974 -0.232504 10 6 0 -0.727247 -1.345599 -0.529688 11 6 0 -0.511360 1.677927 -0.165081 12 1 0 2.002234 2.400056 0.276526 13 1 0 4.028958 0.988087 0.466263 14 1 0 -0.327491 2.520381 -0.865756 15 8 0 -1.701912 1.098025 -0.697079 16 16 0 -2.202787 -0.384768 -0.066827 17 1 0 -0.748610 2.081720 0.843273 18 1 0 -0.796530 -1.560623 -1.616202 19 8 0 -2.240811 -0.313083 1.396373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1535412 0.7357205 0.6144044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0762718267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002336 -0.000881 0.000042 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) = -0.780040998595E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009233 -0.000003189 0.000002805 2 6 0.000010807 -0.000006531 -0.000004089 3 6 0.000000257 0.000022040 -0.000052507 4 6 0.000053147 0.000021956 0.000033303 5 6 -0.000007639 0.000010260 0.000016259 6 6 -0.000003622 -0.000003709 -0.000005329 7 1 0.000000026 0.000049277 0.000036377 8 1 0.000001525 -0.000002811 -0.000003966 9 1 -0.000001081 -0.000000191 -0.000004177 10 6 -0.000348463 -0.000757989 0.000215972 11 6 0.000006019 -0.000076248 0.000034034 12 1 -0.000005285 -0.000001085 0.000001313 13 1 -0.000004084 0.000003382 0.000002910 14 1 -0.000002260 0.000010596 -0.000019611 15 8 0.000019420 0.000019985 -0.000015646 16 16 0.000151310 0.000728887 -0.001262090 17 1 0.000000195 0.000009086 -0.000033492 18 1 -0.000015943 0.000051709 -0.000002450 19 8 0.000154906 -0.000075424 0.001060384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262090 RMS 0.000267172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073183 RMS 0.000130853 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.47D-06 DEPred=-2.46D-06 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9384D+00 3.1794D-01 Trust test= 3.44D+00 RLast= 1.06D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00036 0.00409 0.00928 0.01845 0.01927 Eigenvalues --- 0.02026 0.02063 0.02150 0.02156 0.02200 Eigenvalues --- 0.02295 0.05095 0.06553 0.07104 0.07857 Eigenvalues --- 0.08633 0.11540 0.12192 0.12472 0.12547 Eigenvalues --- 0.13727 0.15997 0.16000 0.16025 0.16085 Eigenvalues --- 0.20395 0.21316 0.22001 0.22838 0.23738 Eigenvalues --- 0.24642 0.29176 0.33656 0.33685 0.33700 Eigenvalues --- 0.33770 0.34985 0.37200 0.37211 0.38060 Eigenvalues --- 0.38966 0.39516 0.39805 0.41105 0.42014 Eigenvalues --- 0.44641 0.46868 0.48495 0.55419 0.60462 Eigenvalues --- 2.87074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.19248516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72556 -1.21582 0.50769 0.80834 -0.82577 Iteration 1 RMS(Cart)= 0.00878849 RMS(Int)= 0.00006724 Iteration 2 RMS(Cart)= 0.00005531 RMS(Int)= 0.00005011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00001 0.00024 0.00000 0.00026 2.63307 R2 2.64568 0.00000 -0.00024 0.00002 -0.00020 2.64548 R3 2.05754 0.00000 0.00001 -0.00001 -0.00001 2.05753 R4 2.66264 0.00001 -0.00034 -0.00002 -0.00037 2.66227 R5 2.05761 0.00000 0.00001 -0.00001 0.00000 2.05761 R6 2.65445 0.00001 0.00032 -0.00007 0.00021 2.65466 R7 2.81708 -0.00003 -0.00023 -0.00001 -0.00026 2.81682 R8 2.65766 0.00002 -0.00032 0.00011 -0.00022 2.65744 R9 2.84455 0.00000 0.00015 -0.00002 0.00012 2.84467 R10 2.63325 0.00001 0.00024 0.00000 0.00026 2.63351 R11 2.05950 0.00000 0.00000 0.00001 0.00000 2.05950 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R13 2.09521 -0.00006 -0.00026 -0.00024 -0.00051 2.09470 R14 3.44047 0.00072 0.00030 0.00042 0.00071 3.44118 R15 2.09713 -0.00002 0.00004 -0.00001 0.00003 2.09715 R16 2.09962 -0.00001 0.00006 -0.00001 0.00005 2.09967 R17 2.69690 -0.00001 -0.00043 0.00010 -0.00032 2.69658 R18 2.10101 0.00003 0.00013 0.00010 0.00023 2.10123 R19 3.18842 -0.00004 -0.00082 0.00050 -0.00029 3.18812 R20 2.76930 -0.00107 -0.00023 -0.00015 -0.00038 2.76891 A1 2.09272 0.00000 -0.00002 0.00001 0.00000 2.09272 A2 2.09572 0.00000 -0.00012 0.00000 -0.00013 2.09559 A3 2.09474 0.00000 0.00014 0.00000 0.00013 2.09488 A4 2.10880 0.00000 -0.00001 -0.00006 -0.00010 2.10869 A5 2.08667 0.00000 -0.00010 0.00003 -0.00005 2.08661 A6 2.08772 0.00000 0.00012 0.00002 0.00015 2.08788 A7 2.08020 0.00001 0.00005 0.00010 0.00019 2.08039 A8 2.05592 0.00000 0.00089 0.00023 0.00125 2.05717 A9 2.14691 -0.00001 -0.00096 -0.00034 -0.00146 2.14545 A10 2.08644 -0.00002 -0.00005 -0.00005 -0.00008 2.08636 A11 2.15944 0.00007 0.00024 0.00006 0.00015 2.15958 A12 2.03697 -0.00005 -0.00022 -0.00002 -0.00010 2.03687 A13 2.10883 0.00001 0.00002 -0.00003 -0.00004 2.10879 A14 2.08841 0.00000 0.00014 0.00005 0.00020 2.08861 A15 2.08593 -0.00001 -0.00015 -0.00002 -0.00016 2.08577 A16 2.08937 0.00000 0.00001 0.00002 0.00004 2.08941 A17 2.09640 0.00000 0.00013 -0.00001 0.00012 2.09652 A18 2.09741 0.00000 -0.00014 -0.00002 -0.00016 2.09724 A19 1.93397 0.00003 0.00132 0.00041 0.00179 1.93577 A20 1.98777 -0.00008 -0.00199 -0.00067 -0.00284 1.98492 A21 1.91302 0.00003 0.00000 -0.00001 0.00004 1.91306 A22 1.89493 0.00002 0.00089 0.00015 0.00112 1.89606 A23 1.85233 0.00001 -0.00018 0.00028 0.00008 1.85241 A24 1.87608 -0.00001 0.00004 -0.00012 -0.00005 1.87604 A25 1.95204 -0.00002 -0.00024 0.00009 -0.00010 1.95193 A26 1.99956 0.00008 0.00166 0.00007 0.00157 2.00113 A27 1.92938 -0.00001 -0.00066 -0.00015 -0.00078 1.92860 A28 1.78347 -0.00002 0.00017 0.00002 0.00025 1.78372 A29 1.90910 0.00000 -0.00022 0.00002 -0.00022 1.90888 A30 1.88351 -0.00003 -0.00071 -0.00005 -0.00071 1.88281 A31 2.05500 -0.00002 0.00184 -0.00073 0.00099 2.05600 A32 1.69939 -0.00004 -0.00129 -0.00082 -0.00229 1.69710 A33 1.87621 0.00002 0.00050 0.00051 0.00099 1.87721 A34 1.91525 -0.00002 0.00131 -0.00040 0.00096 1.91621 D1 -0.00016 0.00000 0.00008 -0.00028 -0.00020 -0.00036 D2 -3.13857 0.00000 -0.00039 0.00027 -0.00012 -3.13869 D3 3.13927 0.00000 0.00017 -0.00044 -0.00028 3.13899 D4 0.00085 0.00000 -0.00030 0.00011 -0.00019 0.00066 D5 0.00098 0.00000 0.00101 -0.00001 0.00100 0.00199 D6 3.14014 0.00000 0.00093 -0.00017 0.00076 3.14089 D7 -3.13844 0.00000 0.00092 0.00015 0.00107 -3.13737 D8 0.00071 0.00000 0.00084 -0.00001 0.00083 0.00154 D9 0.00130 -0.00001 -0.00152 0.00029 -0.00123 0.00007 D10 3.12423 -0.00001 -0.00227 -0.00016 -0.00244 3.12179 D11 3.13971 0.00000 -0.00105 -0.00027 -0.00132 3.13840 D12 -0.02055 -0.00001 -0.00180 -0.00072 -0.00252 -0.02307 D13 -0.00324 0.00001 0.00186 0.00000 0.00186 -0.00138 D14 -3.11617 0.00002 0.00305 0.00045 0.00351 -3.11266 D15 -3.12514 0.00002 0.00263 0.00047 0.00310 -3.12205 D16 0.04512 0.00003 0.00381 0.00092 0.00474 0.04986 D17 0.63107 0.00002 -0.01332 -0.00259 -0.01587 0.61519 D18 2.77346 0.00002 -0.01259 -0.00256 -0.01511 2.75835 D19 -1.40750 -0.00002 -0.01388 -0.00316 -0.01705 -1.42455 D20 -2.52996 0.00001 -0.01408 -0.00305 -0.01710 -2.54706 D21 -0.38757 0.00001 -0.01335 -0.00302 -0.01634 -0.40390 D22 1.71466 -0.00003 -0.01465 -0.00363 -0.01828 1.69637 D23 0.00413 -0.00001 -0.00079 -0.00029 -0.00109 0.00304 D24 -3.13544 0.00000 -0.00108 0.00044 -0.00064 -3.13608 D25 3.11903 -0.00001 -0.00189 -0.00071 -0.00262 3.11642 D26 -0.02054 -0.00001 -0.00217 0.00002 -0.00217 -0.02270 D27 -2.26520 -0.00002 0.00750 0.00050 0.00802 -2.25718 D28 -0.24628 0.00000 0.00866 0.00064 0.00931 -0.23697 D29 1.88614 0.00001 0.00842 0.00052 0.00892 1.89506 D30 0.90431 -0.00001 0.00865 0.00094 0.00962 0.91393 D31 2.92323 0.00001 0.00981 0.00108 0.01092 2.93414 D32 -1.22753 0.00001 0.00958 0.00096 0.01052 -1.21701 D33 -0.00299 0.00000 -0.00065 0.00030 -0.00036 -0.00334 D34 3.14105 0.00000 -0.00057 0.00045 -0.00011 3.14093 D35 3.13659 0.00000 -0.00037 -0.00043 -0.00080 3.13578 D36 -0.00257 0.00000 -0.00028 -0.00027 -0.00056 -0.00313 D37 0.78182 0.00000 0.01036 0.00323 0.01356 0.79538 D38 -1.19808 0.00003 0.00931 0.00385 0.01317 -1.18491 D39 2.94544 0.00000 0.01136 0.00342 0.01475 2.96018 D40 0.96554 0.00003 0.01030 0.00404 0.01435 0.97989 D41 -1.34100 0.00002 0.01161 0.00376 0.01538 -1.32563 D42 2.96229 0.00005 0.01056 0.00438 0.01498 2.97727 D43 0.85828 0.00003 -0.00946 0.00005 -0.00944 0.84883 D44 2.97270 0.00004 -0.00876 0.00022 -0.00857 2.96413 D45 -1.29889 0.00002 -0.00921 0.00023 -0.00897 -1.30787 D46 -1.06328 0.00004 0.00032 -0.00178 -0.00136 -1.06465 D47 0.88491 0.00005 0.00067 -0.00169 -0.00100 0.88391 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.036657 0.001800 NO RMS Displacement 0.008794 0.001200 NO Predicted change in Energy=-1.123689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.496430 -1.455609 -0.235053 2 6 0 -5.103280 -1.457964 -0.210946 3 6 0 -4.380528 -0.250593 -0.142843 4 6 0 -5.081376 0.966088 -0.098976 5 6 0 -6.487361 0.957661 -0.125414 6 6 0 -7.193178 -0.242185 -0.190905 7 1 0 -2.521997 -1.174642 -0.710332 8 1 0 -7.042673 -2.395852 -0.290251 9 1 0 -4.567089 -2.404898 -0.248277 10 6 0 -2.892878 -0.330863 -0.094551 11 6 0 -4.413562 2.314664 -0.061585 12 1 0 -7.033114 1.900574 -0.096696 13 1 0 -8.281246 -0.236177 -0.210198 14 1 0 -4.809773 2.949439 0.759767 15 8 0 -3.017365 2.279645 0.231067 16 16 0 -2.058797 1.194875 -0.635345 17 1 0 -4.545859 2.841751 -1.031664 18 1 0 -2.564705 -0.539937 0.944761 19 8 0 -2.307952 1.349747 -2.070922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.436721 1.408813 0.000000 4 C 2.808115 2.426736 1.404787 0.000000 5 C 2.415776 2.785362 2.428770 1.406258 0.000000 6 C 1.399930 2.417890 2.813073 2.434765 1.393591 7 H 4.012599 2.644368 2.151755 3.392183 4.540149 8 H 1.088800 2.155728 3.422116 3.896910 3.403174 9 H 2.150275 1.088843 2.164937 3.413258 3.874189 10 C 3.777616 2.483905 1.490596 2.543939 3.818580 11 C 4.310845 3.838065 2.566756 1.505334 2.479147 12 H 3.401638 3.875189 3.415533 2.163920 1.089843 13 H 2.161759 3.404737 3.901326 3.420084 2.156493 14 H 4.820677 4.522569 3.352485 2.178276 2.750459 15 O 5.125747 4.303039 2.898297 2.468705 3.730361 16 S 5.184389 4.060364 2.778915 3.078315 4.464132 17 H 4.786086 4.412692 3.221790 2.162128 2.853159 18 H 4.205815 2.936460 2.136309 3.113059 4.333048 19 O 5.365053 4.376827 3.251792 3.424566 4.626683 6 7 8 9 10 6 C 0.000000 7 H 4.791577 0.000000 8 H 2.161204 4.701524 0.000000 9 H 3.402493 2.430932 2.475955 0.000000 10 C 4.302293 1.108468 4.639318 2.669876 0.000000 11 C 3.778950 4.021710 5.399395 4.725748 3.051619 12 H 2.150794 5.493968 4.300795 4.964005 4.703283 13 H 1.088256 5.856603 2.490918 4.301135 5.390440 14 H 4.095224 4.939955 5.887318 5.453803 3.894191 15 O 4.896437 3.614377 6.191539 4.957455 2.633681 16 S 5.350190 2.415531 6.152352 4.404512 1.820996 17 H 4.150402 4.508956 5.849467 5.304854 3.698109 18 H 4.775055 1.773135 5.002187 2.985124 1.109766 19 O 5.471211 2.875684 6.294274 4.745851 2.659442 11 12 13 14 15 11 C 0.000000 12 H 2.652311 0.000000 13 H 4.635499 2.477180 0.000000 14 H 1.111098 2.603246 4.810416 0.000000 15 O 1.426968 4.046895 5.850856 1.985163 0.000000 16 S 2.669840 5.052918 6.399026 3.548619 1.687083 17 H 1.111925 2.818939 4.909334 1.813966 2.060764 18 H 3.546794 5.196865 5.839952 4.153347 2.943519 19 O 3.066284 5.150548 6.454277 4.102551 2.582079 16 17 18 19 16 S 0.000000 17 H 3.009111 0.000000 18 H 2.400469 4.389424 0.000000 19 O 1.465246 2.883464 3.568077 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 2.957741 -0.860962 0.128764 2 6 0 1.718155 -1.443789 -0.126559 3 6 0 0.558719 -0.652109 -0.243637 4 6 0 0.663026 0.741396 -0.099802 5 6 0 1.918447 1.319613 0.159323 6 6 0 3.059833 0.527930 0.271453 7 1 0 -0.771250 -2.332203 -0.047383 8 1 0 3.845563 -1.484708 0.219310 9 1 0 1.644853 -2.524853 -0.233824 10 6 0 -0.728462 -1.341624 -0.542989 11 6 0 -0.512350 1.679312 -0.169330 12 1 0 2.000947 2.400001 0.276422 13 1 0 4.026103 0.986819 0.471564 14 1 0 -0.330730 2.517930 -0.875215 15 8 0 -1.706908 1.099050 -0.691409 16 16 0 -2.201325 -0.385540 -0.060700 17 1 0 -0.743874 2.088853 0.838167 18 1 0 -0.800823 -1.538605 -1.632733 19 8 0 -2.225622 -0.319449 1.402853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490776 0.7370299 0.6156522 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1304336140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000898 -0.000575 -0.000128 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780056935052E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038982 -0.000019901 -0.000004887 2 6 -0.000034413 -0.000047106 -0.000008248 3 6 0.000001671 0.000011407 0.000019189 4 6 0.000076208 0.000050481 -0.000018105 5 6 -0.000061054 -0.000019147 -0.000015824 6 6 0.000010420 0.000050517 0.000011062 7 1 -0.000016941 0.000052246 0.000011523 8 1 -0.000002293 0.000000295 0.000005690 9 1 0.000002115 0.000003871 0.000006375 10 6 -0.000274563 -0.000655165 0.000174904 11 6 -0.000156010 -0.000033462 0.000011971 12 1 0.000004062 -0.000001474 0.000005477 13 1 -0.000002720 -0.000001952 -0.000000879 14 1 0.000008589 -0.000009834 -0.000007889 15 8 0.000048918 0.000101321 0.000038164 16 16 0.000187708 0.000546289 -0.001205224 17 1 0.000020668 0.000003999 -0.000004523 18 1 -0.000011303 0.000037282 -0.000010178 19 8 0.000159954 -0.000069668 0.000991401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205224 RMS 0.000244297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005890 RMS 0.000120393 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.59D-06 DEPred=-1.12D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.9384D+00 1.8532D-01 Trust test= 1.42D+00 RLast= 6.18D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00397 0.00876 0.01846 0.01924 Eigenvalues --- 0.02027 0.02059 0.02151 0.02163 0.02199 Eigenvalues --- 0.02294 0.05276 0.06575 0.07312 0.07730 Eigenvalues --- 0.08726 0.11608 0.12306 0.12504 0.12802 Eigenvalues --- 0.13547 0.15992 0.16000 0.16024 0.16074 Eigenvalues --- 0.19928 0.21406 0.22001 0.22847 0.23639 Eigenvalues --- 0.24642 0.26777 0.33655 0.33685 0.33699 Eigenvalues --- 0.33772 0.35719 0.37012 0.37199 0.38172 Eigenvalues --- 0.39044 0.39462 0.39811 0.41138 0.42018 Eigenvalues --- 0.44654 0.46253 0.48482 0.55600 0.60224 Eigenvalues --- 2.27195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.09669043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36803 -0.32487 -0.41471 0.26159 0.10996 Iteration 1 RMS(Cart)= 0.00463088 RMS(Int)= 0.00007224 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 0.00004 -0.00007 -0.00004 2.63302 R2 2.64548 0.00003 -0.00001 -0.00004 -0.00009 2.64539 R3 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05753 R4 2.66227 0.00003 0.00005 0.00002 0.00008 2.66235 R5 2.05761 0.00000 0.00002 -0.00002 0.00000 2.05761 R6 2.65466 0.00004 -0.00002 0.00004 0.00009 2.65475 R7 2.81682 -0.00001 0.00000 -0.00006 -0.00004 2.81678 R8 2.65744 0.00004 -0.00009 0.00008 0.00001 2.65745 R9 2.84467 0.00000 -0.00002 -0.00007 -0.00009 2.84458 R10 2.63351 -0.00003 0.00006 -0.00008 -0.00004 2.63347 R11 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R12 2.05651 0.00000 -0.00001 0.00000 -0.00001 2.05650 R13 2.09470 -0.00005 0.00000 -0.00011 -0.00011 2.09459 R14 3.44118 0.00063 0.00126 0.00039 0.00165 3.44284 R15 2.09715 -0.00002 -0.00018 0.00003 -0.00014 2.09701 R16 2.09967 -0.00001 -0.00007 0.00000 -0.00007 2.09960 R17 2.69658 0.00010 -0.00022 0.00021 -0.00003 2.69655 R18 2.10123 0.00000 0.00017 -0.00002 0.00016 2.10139 R19 3.18812 0.00009 -0.00027 0.00003 -0.00028 3.18785 R20 2.76891 -0.00101 -0.00024 -0.00030 -0.00054 2.76837 A1 2.09272 0.00000 -0.00001 0.00002 0.00000 2.09272 A2 2.09559 0.00000 -0.00003 0.00002 -0.00001 2.09558 A3 2.09488 0.00000 0.00004 -0.00004 0.00001 2.09488 A4 2.10869 -0.00001 0.00008 -0.00003 0.00010 2.10880 A5 2.08661 0.00001 -0.00008 0.00005 -0.00005 2.08656 A6 2.08788 0.00000 0.00000 -0.00003 -0.00005 2.08783 A7 2.08039 0.00001 -0.00015 0.00005 -0.00015 2.08024 A8 2.05717 -0.00002 -0.00051 0.00011 -0.00059 2.05658 A9 2.14545 0.00000 0.00065 -0.00015 0.00074 2.14619 A10 2.08636 -0.00003 0.00012 -0.00008 0.00001 2.08637 A11 2.15958 0.00007 -0.00050 0.00020 -0.00008 2.15950 A12 2.03687 -0.00004 0.00036 -0.00011 0.00006 2.03693 A13 2.10879 0.00001 0.00000 0.00001 0.00006 2.10885 A14 2.08861 -0.00001 0.00004 -0.00003 -0.00001 2.08861 A15 2.08577 0.00000 -0.00005 0.00002 -0.00005 2.08572 A16 2.08941 0.00001 -0.00005 0.00004 -0.00002 2.08939 A17 2.09652 -0.00001 0.00007 -0.00005 0.00002 2.09655 A18 2.09724 0.00000 -0.00002 0.00002 0.00000 2.09725 A19 1.93577 0.00001 -0.00032 0.00016 -0.00025 1.93552 A20 1.98492 -0.00005 0.00106 -0.00013 0.00121 1.98613 A21 1.91306 0.00002 -0.00004 0.00005 -0.00005 1.91300 A22 1.89606 0.00002 -0.00054 0.00002 -0.00064 1.89541 A23 1.85241 0.00001 0.00019 0.00017 0.00039 1.85280 A24 1.87604 -0.00001 -0.00041 -0.00027 -0.00072 1.87532 A25 1.95193 -0.00002 0.00054 -0.00011 0.00037 1.95231 A26 2.00113 0.00005 -0.00102 0.00036 -0.00044 2.00069 A27 1.92860 0.00001 -0.00011 0.00008 -0.00007 1.92853 A28 1.78372 -0.00001 0.00029 -0.00010 0.00012 1.78384 A29 1.90888 0.00001 -0.00040 0.00011 -0.00028 1.90860 A30 1.88281 -0.00004 0.00073 -0.00037 0.00029 1.88310 A31 2.05600 -0.00002 -0.00099 0.00054 -0.00029 2.05571 A32 1.69710 -0.00005 0.00115 -0.00005 0.00136 1.69846 A33 1.87721 0.00002 -0.00049 0.00002 -0.00046 1.87675 A34 1.91621 -0.00002 -0.00090 0.00021 -0.00075 1.91545 D1 -0.00036 0.00000 -0.00022 0.00007 -0.00014 -0.00050 D2 -3.13869 0.00000 -0.00029 0.00002 -0.00027 -3.13896 D3 3.13899 0.00001 -0.00014 0.00013 -0.00002 3.13898 D4 0.00066 0.00000 -0.00022 0.00008 -0.00014 0.00052 D5 0.00199 0.00000 0.00030 0.00002 0.00032 0.00230 D6 3.14089 0.00000 0.00042 -0.00003 0.00040 3.14129 D7 -3.13737 0.00000 0.00023 -0.00003 0.00019 -3.13718 D8 0.00154 0.00000 0.00035 -0.00008 0.00027 0.00181 D9 0.00007 -0.00001 -0.00023 -0.00009 -0.00031 -0.00025 D10 3.12179 0.00000 -0.00062 0.00009 -0.00052 3.12127 D11 3.13840 0.00000 -0.00016 -0.00004 -0.00019 3.13821 D12 -0.02307 0.00000 -0.00055 0.00015 -0.00040 -0.02347 D13 -0.00138 0.00000 0.00058 0.00002 0.00059 -0.00079 D14 -3.11266 0.00000 0.00104 -0.00016 0.00086 -3.11180 D15 -3.12205 0.00000 0.00101 -0.00018 0.00083 -3.12122 D16 0.04986 0.00000 0.00147 -0.00036 0.00110 0.05096 D17 0.61519 0.00002 0.00834 -0.00144 0.00686 0.62205 D18 2.75835 0.00002 0.00814 -0.00138 0.00671 2.76506 D19 -1.42455 -0.00001 0.00832 -0.00178 0.00656 -1.41799 D20 -2.54706 0.00002 0.00792 -0.00125 0.00663 -2.54044 D21 -0.40390 0.00003 0.00772 -0.00119 0.00648 -0.39742 D22 1.69637 -0.00001 0.00791 -0.00158 0.00633 1.70271 D23 0.00304 0.00000 -0.00050 0.00008 -0.00042 0.00262 D24 -3.13608 -0.00001 -0.00058 -0.00003 -0.00061 -3.13669 D25 3.11642 0.00001 -0.00094 0.00025 -0.00068 3.11574 D26 -0.02270 0.00000 -0.00102 0.00014 -0.00087 -0.02357 D27 -2.25718 0.00001 -0.00954 0.00222 -0.00733 -2.26451 D28 -0.23697 0.00001 -0.00946 0.00226 -0.00720 -0.24417 D29 1.89506 0.00000 -0.00933 0.00211 -0.00718 1.88788 D30 0.91393 0.00000 -0.00908 0.00205 -0.00706 0.90687 D31 2.93414 0.00001 -0.00901 0.00209 -0.00694 2.92721 D32 -1.21701 0.00000 -0.00888 0.00194 -0.00692 -1.22393 D33 -0.00334 0.00000 0.00006 -0.00010 -0.00004 -0.00338 D34 3.14093 0.00000 -0.00006 -0.00005 -0.00011 3.14082 D35 3.13578 0.00000 0.00014 0.00001 0.00015 3.13593 D36 -0.00313 0.00000 0.00001 0.00006 0.00008 -0.00305 D37 0.79538 -0.00001 -0.00797 0.00087 -0.00707 0.78831 D38 -1.18491 0.00002 -0.00731 0.00065 -0.00667 -1.19158 D39 2.96018 -0.00002 -0.00807 0.00100 -0.00703 2.95316 D40 0.97989 0.00002 -0.00741 0.00079 -0.00663 0.97326 D41 -1.32563 0.00000 -0.00833 0.00107 -0.00726 -1.33289 D42 2.97727 0.00004 -0.00767 0.00085 -0.00687 2.97040 D43 0.84883 0.00002 0.00748 -0.00236 0.00517 0.85400 D44 2.96413 0.00002 0.00780 -0.00237 0.00547 2.96960 D45 -1.30787 0.00001 0.00777 -0.00244 0.00533 -1.30254 D46 -1.06465 0.00004 0.00092 0.00092 0.00170 -1.06294 D47 0.88391 0.00004 0.00062 0.00099 0.00158 0.88549 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.018543 0.001800 NO RMS Displacement 0.004631 0.001200 NO Predicted change in Energy=-1.766080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.497056 -1.455836 -0.233215 2 6 0 -5.103901 -1.458047 -0.210816 3 6 0 -4.381040 -0.250625 -0.143860 4 6 0 -5.082026 0.966021 -0.099782 5 6 0 -6.488051 0.957383 -0.124154 6 6 0 -7.193849 -0.242524 -0.188306 7 1 0 -2.523425 -1.171800 -0.718075 8 1 0 -7.043263 -2.396146 -0.287555 9 1 0 -4.567715 -2.404968 -0.248485 10 6 0 -2.893422 -0.331797 -0.096727 11 6 0 -4.414272 2.314636 -0.064618 12 1 0 -7.033896 1.900217 -0.094692 13 1 0 -8.281943 -0.236623 -0.205892 14 1 0 -4.814130 2.953057 0.752076 15 8 0 -3.019524 2.280044 0.234840 16 16 0 -2.056593 1.196731 -0.628263 17 1 0 -4.541966 2.837837 -1.037508 18 1 0 -2.564951 -0.547315 0.941092 19 8 0 -2.298139 1.355480 -2.064423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393337 0.000000 3 C 2.436810 1.408857 0.000000 4 C 2.808115 2.426709 1.404832 0.000000 5 C 2.415699 2.785261 2.428820 1.406263 0.000000 6 C 1.399880 2.417827 2.813172 2.434793 1.393572 7 H 4.013167 2.645393 2.151515 3.391018 4.539209 8 H 1.088796 2.155700 3.422184 3.896907 3.403104 9 H 2.150219 1.088841 2.164945 3.413239 3.874087 10 C 3.777336 2.483480 1.490575 2.544470 3.818912 11 C 4.310785 3.837981 2.566700 1.505288 2.479161 12 H 3.401541 3.875088 3.415580 2.163919 1.089840 13 H 2.161723 3.404680 3.901421 3.420099 2.156473 14 H 4.820931 4.524264 3.354675 2.178472 2.748182 15 O 5.125339 4.303087 2.898521 2.468307 3.729475 16 S 5.187474 4.063028 2.780744 3.079897 4.466457 17 H 4.785905 4.410647 3.219178 2.162102 2.856146 18 H 4.203077 2.933018 2.136194 3.115970 4.334694 19 O 5.374731 4.384530 3.256780 3.429507 4.634489 6 7 8 9 10 6 C 0.000000 7 H 4.791354 0.000000 8 H 2.161161 4.702479 0.000000 9 H 3.402406 2.433175 2.475873 0.000000 10 C 4.302328 1.108411 4.638872 2.669143 0.000000 11 C 3.778943 4.019644 5.399329 4.725676 3.052478 12 H 2.150741 5.492745 4.300700 4.963902 4.703766 13 H 1.088252 5.856399 2.490890 4.301049 5.390466 14 H 4.093790 4.941975 5.887600 5.456214 3.898698 15 O 4.895650 3.615161 6.191133 4.957806 2.635821 16 S 5.353169 2.415768 6.155626 4.407063 1.821870 17 H 4.152379 4.500415 5.849230 5.301908 3.694502 18 H 4.774425 1.773286 4.998303 2.979435 1.109689 19 O 5.481005 2.872377 6.304615 4.752850 2.659529 11 12 13 14 15 11 C 0.000000 12 H 2.652372 0.000000 13 H 4.635488 2.477109 0.000000 14 H 1.111062 2.598624 4.808064 0.000000 15 O 1.426952 4.045744 5.849863 1.985218 0.000000 16 S 2.669468 5.055012 6.402178 3.548807 1.686935 17 H 1.112007 2.824491 4.912363 1.813825 2.061027 18 H 3.552774 5.199493 5.839186 4.164989 2.949472 19 O 3.065488 5.157904 6.464893 4.100626 2.581051 16 17 18 19 16 S 0.000000 17 H 3.006293 0.000000 18 H 2.400624 4.391207 0.000000 19 O 1.464958 2.878662 3.567204 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 2.959482 -0.860774 0.128176 2 6 0 1.719563 -1.444027 -0.124416 3 6 0 0.559704 -0.652722 -0.240364 4 6 0 0.664068 0.740953 -0.097771 5 6 0 1.919930 1.319599 0.158266 6 6 0 3.061651 0.528246 0.269064 7 1 0 -0.771214 -2.330702 -0.035291 8 1 0 3.847534 -1.484310 0.217868 9 1 0 1.646303 -2.525205 -0.230532 10 6 0 -0.727263 -1.343557 -0.537476 11 6 0 -0.511705 1.678453 -0.165175 12 1 0 2.002559 2.400141 0.273824 13 1 0 4.028244 0.987526 0.466676 14 1 0 -0.329451 2.520823 -0.866357 15 8 0 -1.704493 1.099492 -0.692672 16 16 0 -2.202515 -0.384819 -0.064542 17 1 0 -0.745549 2.082919 0.843925 18 1 0 -0.797810 -1.547435 -1.625992 19 8 0 -2.234627 -0.317451 1.398514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518171 0.7361971 0.6148072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0934362725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 0.000331 0.000089 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068159418E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000043001 -0.000054752 -0.000003606 2 6 -0.000017952 -0.000042679 0.000003497 3 6 -0.000014082 0.000055093 0.000005004 4 6 0.000106492 -0.000008259 -0.000016150 5 6 -0.000046868 -0.000001599 -0.000008664 6 6 -0.000017729 0.000070562 0.000007597 7 1 -0.000007926 0.000034992 -0.000000227 8 1 -0.000004443 -0.000005060 0.000005857 9 1 0.000005233 0.000000072 0.000005665 10 6 -0.000156009 -0.000325510 0.000117930 11 6 -0.000156592 0.000001805 -0.000048712 12 1 0.000005302 0.000003929 -0.000003060 13 1 -0.000007423 -0.000001288 -0.000005071 14 1 0.000020259 -0.000016582 0.000009537 15 8 0.000037624 0.000056536 0.000112006 16 16 0.000080998 0.000293884 -0.000907857 17 1 0.000018521 -0.000009281 0.000013834 18 1 -0.000009572 0.000016586 -0.000000306 19 8 0.000121163 -0.000068450 0.000712728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907857 RMS 0.000170943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726112 RMS 0.000081856 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.12D-06 DEPred=-1.77D-07 R= 6.36D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.9384D+00 9.2857D-02 Trust test= 6.36D+00 RLast= 3.10D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00379 0.01220 0.01846 0.01919 Eigenvalues --- 0.02026 0.02056 0.02151 0.02163 0.02201 Eigenvalues --- 0.02294 0.05207 0.06487 0.07193 0.07386 Eigenvalues --- 0.08094 0.11433 0.12297 0.12423 0.13205 Eigenvalues --- 0.14157 0.15989 0.16000 0.16029 0.16098 Eigenvalues --- 0.20357 0.21471 0.21998 0.22538 0.23279 Eigenvalues --- 0.23978 0.24705 0.33652 0.33684 0.33702 Eigenvalues --- 0.33771 0.35289 0.36654 0.37206 0.38248 Eigenvalues --- 0.39019 0.39643 0.39787 0.40592 0.41903 Eigenvalues --- 0.44046 0.45669 0.48456 0.51354 0.58290 Eigenvalues --- 1.36243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.45104550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95776 -0.03133 -1.40318 0.86926 -0.39251 Iteration 1 RMS(Cart)= 0.00508648 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00001913 RMS(Int)= 0.00003666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00001 0.00000 0.00000 0.00001 2.63303 R2 2.64539 0.00007 -0.00003 0.00020 0.00018 2.64558 R3 2.05753 0.00001 -0.00002 0.00003 0.00002 2.05754 R4 2.66235 0.00004 -0.00005 0.00005 0.00000 2.66235 R5 2.05761 0.00000 -0.00004 0.00002 -0.00002 2.05760 R6 2.65475 -0.00002 0.00001 -0.00008 -0.00010 2.65465 R7 2.81678 -0.00002 -0.00011 -0.00012 -0.00024 2.81654 R8 2.65745 0.00004 0.00017 -0.00004 0.00012 2.65757 R9 2.84458 -0.00002 -0.00010 -0.00007 -0.00017 2.84441 R10 2.63347 -0.00001 -0.00003 0.00000 -0.00002 2.63345 R11 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R12 2.05650 0.00001 0.00001 0.00003 0.00004 2.05654 R13 2.09459 -0.00003 -0.00057 -0.00002 -0.00059 2.09400 R14 3.44284 0.00033 0.00129 0.00020 0.00149 3.44433 R15 2.09701 -0.00001 -0.00007 -0.00002 -0.00009 2.09692 R16 2.09960 -0.00001 -0.00003 -0.00001 -0.00004 2.09956 R17 2.69655 0.00009 0.00024 0.00001 0.00026 2.69681 R18 2.10139 -0.00002 0.00018 -0.00011 0.00007 2.10146 R19 3.18785 0.00009 0.00053 -0.00013 0.00042 3.18827 R20 2.76837 -0.00073 -0.00055 -0.00029 -0.00083 2.76754 A1 2.09272 -0.00001 0.00001 -0.00003 -0.00002 2.09270 A2 2.09558 0.00001 -0.00001 0.00003 0.00002 2.09560 A3 2.09488 0.00000 0.00000 0.00001 0.00000 2.09489 A4 2.10880 -0.00001 -0.00012 -0.00002 -0.00016 2.10863 A5 2.08656 0.00001 0.00008 0.00005 0.00015 2.08670 A6 2.08783 0.00000 0.00004 -0.00003 0.00002 2.08784 A7 2.08024 0.00002 0.00023 0.00003 0.00028 2.08052 A8 2.05658 -0.00002 0.00049 0.00006 0.00066 2.05723 A9 2.14619 0.00000 -0.00074 -0.00009 -0.00095 2.14524 A10 2.08637 -0.00001 -0.00020 0.00004 -0.00014 2.08623 A11 2.15950 0.00005 0.00050 0.00006 0.00046 2.15996 A12 2.03693 -0.00004 -0.00032 -0.00010 -0.00032 2.03661 A13 2.10885 0.00000 -0.00001 0.00000 -0.00003 2.10882 A14 2.08861 -0.00001 0.00007 -0.00008 0.00000 2.08861 A15 2.08572 0.00001 -0.00006 0.00009 0.00004 2.08576 A16 2.08939 0.00000 0.00008 -0.00001 0.00007 2.08946 A17 2.09655 0.00000 -0.00003 -0.00001 -0.00004 2.09651 A18 2.09725 0.00000 -0.00006 0.00002 -0.00004 2.09721 A19 1.93552 0.00000 0.00104 0.00008 0.00116 1.93668 A20 1.98613 -0.00001 -0.00147 -0.00019 -0.00180 1.98433 A21 1.91300 0.00001 -0.00003 0.00009 0.00010 1.91310 A22 1.89541 0.00000 0.00040 -0.00005 0.00041 1.89583 A23 1.85280 0.00001 0.00061 0.00007 0.00067 1.85346 A24 1.87532 0.00000 -0.00045 0.00001 -0.00042 1.87490 A25 1.95231 -0.00002 -0.00005 -0.00009 -0.00011 1.95219 A26 2.00069 0.00002 0.00098 0.00013 0.00099 2.00169 A27 1.92853 0.00002 -0.00025 0.00007 -0.00016 1.92837 A28 1.78384 -0.00001 -0.00004 -0.00016 -0.00016 1.78368 A29 1.90860 0.00001 0.00006 0.00014 0.00019 1.90880 A30 1.88310 -0.00002 -0.00072 -0.00010 -0.00079 1.88231 A31 2.05571 -0.00003 -0.00011 0.00025 0.00006 2.05577 A32 1.69846 -0.00005 -0.00117 -0.00030 -0.00160 1.69686 A33 1.87675 0.00002 0.00096 0.00005 0.00100 1.87775 A34 1.91545 0.00002 -0.00032 0.00045 0.00016 1.91561 D1 -0.00050 0.00000 -0.00019 0.00037 0.00018 -0.00033 D2 -3.13896 0.00000 0.00014 -0.00029 -0.00016 -3.13912 D3 3.13898 0.00000 -0.00026 0.00053 0.00027 3.13925 D4 0.00052 0.00000 0.00008 -0.00013 -0.00006 0.00046 D5 0.00230 0.00000 0.00024 -0.00010 0.00014 0.00244 D6 3.14129 0.00000 0.00004 0.00005 0.00009 3.14138 D7 -3.13718 0.00000 0.00030 -0.00026 0.00004 -3.13714 D8 0.00181 0.00000 0.00010 -0.00011 -0.00001 0.00180 D9 -0.00025 0.00000 -0.00014 -0.00022 -0.00037 -0.00062 D10 3.12127 0.00000 -0.00078 -0.00017 -0.00096 3.12031 D11 3.13821 0.00001 -0.00047 0.00044 -0.00004 3.13817 D12 -0.02347 0.00001 -0.00111 0.00049 -0.00062 -0.02409 D13 -0.00079 -0.00001 0.00043 -0.00019 0.00025 -0.00054 D14 -3.11180 -0.00001 0.00097 -0.00049 0.00050 -3.11130 D15 -3.12122 -0.00001 0.00109 -0.00024 0.00085 -3.12037 D16 0.05096 -0.00001 0.00163 -0.00054 0.00109 0.05205 D17 0.62205 0.00002 -0.00754 -0.00080 -0.00832 0.61373 D18 2.76506 0.00000 -0.00729 -0.00095 -0.00821 2.75685 D19 -1.41799 0.00000 -0.00888 -0.00099 -0.00988 -1.42787 D20 -2.54044 0.00002 -0.00819 -0.00075 -0.00891 -2.54935 D21 -0.39742 0.00000 -0.00794 -0.00089 -0.00880 -0.40623 D22 1.70271 0.00000 -0.00953 -0.00094 -0.01048 1.69223 D23 0.00262 0.00000 -0.00039 0.00045 0.00006 0.00268 D24 -3.13669 0.00000 0.00013 -0.00025 -0.00011 -3.13680 D25 3.11574 0.00001 -0.00088 0.00074 -0.00015 3.11559 D26 -0.02357 0.00001 -0.00036 0.00004 -0.00033 -0.02390 D27 -2.26451 0.00002 0.00440 0.00190 0.00631 -2.25820 D28 -0.24417 0.00001 0.00497 0.00171 0.00669 -0.23748 D29 1.88788 0.00000 0.00454 0.00173 0.00625 1.89413 D30 0.90687 0.00001 0.00493 0.00160 0.00654 0.91341 D31 2.92721 0.00000 0.00550 0.00142 0.00692 2.93413 D32 -1.22393 0.00000 0.00507 0.00143 0.00649 -1.21744 D33 -0.00338 0.00000 0.00005 -0.00031 -0.00026 -0.00364 D34 3.14082 0.00000 0.00025 -0.00046 -0.00021 3.14061 D35 3.13593 0.00000 -0.00047 0.00039 -0.00009 3.13585 D36 -0.00305 0.00000 -0.00027 0.00023 -0.00004 -0.00309 D37 0.78831 0.00002 0.00731 0.00104 0.00833 0.79665 D38 -1.19158 0.00001 0.00786 0.00066 0.00852 -1.18306 D39 2.95316 0.00000 0.00794 0.00097 0.00889 2.96205 D40 0.97326 0.00000 0.00849 0.00059 0.00908 0.98234 D41 -1.33289 0.00001 0.00861 0.00104 0.00965 -1.32324 D42 2.97040 0.00001 0.00916 0.00065 0.00984 2.98024 D43 0.85400 0.00003 -0.00441 -0.00119 -0.00563 0.84837 D44 2.96960 0.00001 -0.00398 -0.00134 -0.00535 2.96425 D45 -1.30254 0.00001 -0.00422 -0.00130 -0.00551 -1.30805 D46 -1.06294 0.00000 -0.00129 -0.00005 -0.00127 -1.06422 D47 0.88549 0.00001 -0.00084 -0.00001 -0.00083 0.88466 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019776 0.001800 NO RMS Displacement 0.005088 0.001200 NO Predicted change in Energy=-5.281707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.496627 -1.455682 -0.235995 2 6 0 -5.103491 -1.458310 -0.212363 3 6 0 -4.380554 -0.251056 -0.143268 4 6 0 -5.081062 0.965788 -0.098752 5 6 0 -6.487128 0.957553 -0.124522 6 6 0 -7.193141 -0.242121 -0.190407 7 1 0 -2.521021 -1.175583 -0.707610 8 1 0 -7.043074 -2.395781 -0.291729 9 1 0 -4.567405 -2.405263 -0.250411 10 6 0 -2.893108 -0.331520 -0.093613 11 6 0 -4.413451 2.314331 -0.061976 12 1 0 -7.032742 1.900501 -0.094621 13 1 0 -8.281238 -0.235915 -0.208868 14 1 0 -4.809526 2.949610 0.758971 15 8 0 -3.016965 2.280334 0.230016 16 16 0 -2.058487 1.195253 -0.636255 17 1 0 -4.546028 2.840866 -1.032454 18 1 0 -2.565755 -0.537473 0.946450 19 8 0 -2.308361 1.350194 -2.070956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.436696 1.408855 0.000000 4 C 2.808234 2.426863 1.404779 0.000000 5 C 2.415826 2.785419 2.428733 1.406326 0.000000 6 C 1.399978 2.417898 2.812996 2.434815 1.393561 7 H 4.013268 2.644684 2.151998 3.392637 4.540954 8 H 1.088805 2.155721 3.422119 3.897035 3.403216 9 H 2.150305 1.088833 2.164948 3.413332 3.874238 10 C 3.777481 2.483858 1.490447 2.543654 3.818329 11 C 4.310789 3.838175 2.566886 1.505199 2.478890 12 H 3.401671 3.875239 3.415504 2.163969 1.089835 13 H 2.161805 3.404752 3.901265 3.420138 2.156458 14 H 4.821085 4.523236 3.352956 2.178295 2.750127 15 O 5.126698 4.304271 2.899423 2.469132 3.730614 16 S 5.185051 4.061173 2.779719 3.078558 4.464441 17 H 4.785344 4.412055 3.221494 2.161939 2.852907 18 H 4.206310 2.937839 2.136121 3.111111 4.331195 19 O 5.364848 4.376621 3.251763 3.424212 4.626539 6 7 8 9 10 6 C 0.000000 7 H 4.792447 0.000000 8 H 2.161258 4.702213 0.000000 9 H 3.402539 2.430809 2.476032 0.000000 10 C 4.302051 1.108099 4.639250 2.669882 0.000000 11 C 3.778706 4.022143 5.399339 4.725863 3.051716 12 H 2.150751 5.494877 4.300813 4.964047 4.703029 13 H 1.088272 5.857629 2.490971 4.301204 5.390210 14 H 4.095129 4.940175 5.887777 5.454552 3.894273 15 O 4.896936 3.615033 6.192562 4.958780 2.634740 16 S 5.350653 2.416586 6.153075 4.405367 1.822659 17 H 4.149827 4.509772 5.848623 5.304143 3.698324 18 H 4.774137 1.773443 5.003278 2.987930 1.109643 19 O 5.471106 2.878104 6.294083 4.745642 2.660822 11 12 13 14 15 11 C 0.000000 12 H 2.651982 0.000000 13 H 4.635203 2.477108 0.000000 14 H 1.111039 2.602295 4.810100 0.000000 15 O 1.427091 4.046743 5.851213 1.985195 0.000000 16 S 2.669829 5.053113 6.399494 3.548611 1.687159 17 H 1.112045 2.819143 4.908836 1.813963 2.060598 18 H 3.544529 5.194374 5.838874 4.150831 2.942261 19 O 3.065447 5.150584 6.454330 4.101517 2.581037 16 17 18 19 16 S 0.000000 17 H 3.008800 0.000000 18 H 2.400961 4.387564 0.000000 19 O 1.464517 2.882316 3.568511 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 2.958051 -0.860589 0.129537 2 6 0 1.718646 -1.443865 -0.125529 3 6 0 0.559106 -0.652408 -0.243576 4 6 0 0.662890 0.741174 -0.100180 5 6 0 1.918273 1.319833 0.158509 6 6 0 3.059826 0.528498 0.271023 7 1 0 -0.770908 -2.333203 -0.051003 8 1 0 3.846016 -1.484062 0.220615 9 1 0 1.645535 -2.524985 -0.232263 10 6 0 -0.727507 -1.341992 -0.544463 11 6 0 -0.512510 1.678897 -0.169000 12 1 0 2.000604 2.400334 0.274614 13 1 0 4.026053 0.987797 0.470484 14 1 0 -0.331356 2.518010 -0.874322 15 8 0 -1.707719 1.099253 -0.690610 16 16 0 -2.201719 -0.385747 -0.060335 17 1 0 -0.743737 2.087801 0.838956 18 1 0 -0.800279 -1.535554 -1.634668 19 8 0 -2.225417 -0.319437 1.402488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491579 0.7369325 0.6155619 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1242071028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000339 -0.000156 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077789382E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000027545 0.000000128 -0.000004469 2 6 -0.000038769 -0.000011533 0.000020099 3 6 0.000011866 0.000004810 0.000033291 4 6 -0.000003493 -0.000019790 -0.000032555 5 6 -0.000035423 -0.000026351 0.000003386 6 6 0.000009268 0.000021177 0.000003531 7 1 0.000001097 -0.000012014 -0.000020496 8 1 -0.000002712 0.000006958 0.000001656 9 1 0.000002780 0.000002906 -0.000002567 10 6 -0.000031554 -0.000045654 0.000040926 11 6 -0.000042956 0.000071089 -0.000046689 12 1 0.000003020 0.000002090 -0.000009274 13 1 0.000005536 -0.000006012 -0.000006355 14 1 0.000003663 -0.000008350 0.000015726 15 8 -0.000002527 0.000004809 0.000071363 16 16 -0.000000983 0.000109020 -0.000506872 17 1 0.000003402 -0.000007121 0.000027567 18 1 0.000005030 -0.000014564 -0.000005828 19 8 0.000085210 -0.000071599 0.000417559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506872 RMS 0.000092228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431172 RMS 0.000045751 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -9.63D-07 DEPred=-5.28D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.69D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00482 0.01151 0.01855 0.01924 Eigenvalues --- 0.02026 0.02060 0.02153 0.02171 0.02202 Eigenvalues --- 0.02295 0.05086 0.06447 0.06805 0.07432 Eigenvalues --- 0.08017 0.11308 0.12283 0.12475 0.12891 Eigenvalues --- 0.13829 0.15993 0.16000 0.16032 0.16066 Eigenvalues --- 0.20771 0.21165 0.21909 0.22021 0.23046 Eigenvalues --- 0.23795 0.24672 0.33397 0.33668 0.33690 Eigenvalues --- 0.33711 0.33801 0.35988 0.37217 0.37659 Eigenvalues --- 0.38273 0.39481 0.39791 0.40316 0.42074 Eigenvalues --- 0.43716 0.44765 0.48258 0.48843 0.58036 Eigenvalues --- 1.05349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.50819827D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53902 -0.51342 -0.54711 0.60950 -0.08800 Iteration 1 RMS(Cart)= 0.00066884 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00003 -0.00008 -0.00005 -0.00013 2.63290 R2 2.64558 -0.00001 0.00013 -0.00008 0.00005 2.64563 R3 2.05754 0.00000 0.00001 -0.00002 -0.00001 2.05753 R4 2.66235 0.00001 0.00011 0.00000 0.00012 2.66247 R5 2.05760 0.00000 0.00000 0.00000 -0.00001 2.05759 R6 2.65465 0.00001 -0.00009 0.00003 -0.00005 2.65459 R7 2.81654 0.00001 -0.00005 0.00001 -0.00004 2.81649 R8 2.65757 0.00002 0.00010 0.00006 0.00016 2.65773 R9 2.84441 0.00003 -0.00011 0.00009 -0.00002 2.84439 R10 2.63345 -0.00002 -0.00009 -0.00004 -0.00013 2.63332 R11 2.05949 0.00000 -0.00001 0.00001 0.00000 2.05949 R12 2.05654 -0.00001 0.00002 -0.00002 -0.00001 2.05653 R13 2.09400 0.00002 -0.00009 0.00005 -0.00004 2.09396 R14 3.44433 0.00008 0.00051 0.00005 0.00057 3.44489 R15 2.09692 0.00000 -0.00004 -0.00002 -0.00006 2.09686 R16 2.09956 0.00001 -0.00003 0.00004 0.00001 2.09957 R17 2.69681 0.00005 0.00020 -0.00004 0.00016 2.69697 R18 2.10146 -0.00003 -0.00005 -0.00004 -0.00009 2.10137 R19 3.18827 0.00007 0.00015 0.00004 0.00019 3.18846 R20 2.76754 -0.00043 -0.00032 -0.00021 -0.00053 2.76700 A1 2.09270 0.00001 -0.00001 0.00003 0.00002 2.09271 A2 2.09560 0.00000 0.00005 0.00003 0.00007 2.09568 A3 2.09489 -0.00001 -0.00004 -0.00005 -0.00009 2.09480 A4 2.10863 0.00000 -0.00002 0.00003 0.00001 2.10864 A5 2.08670 0.00000 0.00008 0.00000 0.00007 2.08678 A6 2.08784 -0.00001 -0.00005 -0.00003 -0.00008 2.08776 A7 2.08052 -0.00001 0.00004 -0.00005 -0.00001 2.08051 A8 2.05723 -0.00001 -0.00013 0.00002 -0.00010 2.05713 A9 2.14524 0.00002 0.00009 0.00004 0.00012 2.14535 A10 2.08623 0.00000 -0.00003 0.00000 -0.00003 2.08620 A11 2.15996 0.00000 0.00016 -0.00002 0.00013 2.16009 A12 2.03661 0.00000 -0.00012 0.00003 -0.00008 2.03652 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08861 0.00000 -0.00008 0.00001 -0.00007 2.08854 A15 2.08576 0.00000 0.00007 -0.00001 0.00006 2.08582 A16 2.08946 0.00000 0.00001 0.00000 0.00001 2.08947 A17 2.09651 -0.00001 -0.00005 -0.00004 -0.00009 2.09642 A18 2.09721 0.00000 0.00004 0.00004 0.00008 2.09729 A19 1.93668 0.00000 -0.00007 0.00002 -0.00005 1.93663 A20 1.98433 0.00000 0.00019 -0.00013 0.00006 1.98439 A21 1.91310 0.00000 0.00005 0.00008 0.00013 1.91324 A22 1.89583 0.00000 -0.00021 0.00000 -0.00021 1.89561 A23 1.85346 0.00000 0.00026 -0.00004 0.00022 1.85368 A24 1.87490 0.00001 -0.00022 0.00008 -0.00014 1.87476 A25 1.95219 -0.00001 -0.00003 -0.00010 -0.00012 1.95207 A26 2.00169 -0.00001 -0.00001 0.00004 0.00002 2.00170 A27 1.92837 0.00002 0.00017 0.00002 0.00019 1.92857 A28 1.78368 0.00001 -0.00016 0.00005 -0.00011 1.78357 A29 1.90880 0.00000 0.00015 -0.00002 0.00012 1.90892 A30 1.88231 0.00000 -0.00014 0.00002 -0.00012 1.88219 A31 2.05577 0.00000 -0.00008 0.00017 0.00008 2.05585 A32 1.69686 -0.00003 0.00011 -0.00012 -0.00002 1.69684 A33 1.87775 -0.00001 0.00004 -0.00004 -0.00001 1.87774 A34 1.91561 0.00003 -0.00010 0.00018 0.00009 1.91570 D1 -0.00033 0.00000 0.00018 -0.00025 -0.00007 -0.00039 D2 -3.13912 0.00000 -0.00009 0.00039 0.00030 -3.13881 D3 3.13925 0.00000 0.00028 -0.00044 -0.00017 3.13908 D4 0.00046 0.00000 0.00001 0.00019 0.00020 0.00066 D5 0.00244 0.00000 -0.00021 -0.00007 -0.00028 0.00216 D6 3.14138 0.00000 -0.00013 -0.00022 -0.00035 3.14103 D7 -3.13714 0.00000 -0.00030 0.00012 -0.00018 -3.13731 D8 0.00180 0.00000 -0.00023 -0.00002 -0.00025 0.00155 D9 -0.00062 0.00001 0.00011 0.00033 0.00045 -0.00017 D10 3.12031 0.00001 0.00027 0.00059 0.00086 3.12117 D11 3.13817 0.00000 0.00038 -0.00031 0.00008 3.13824 D12 -0.02409 0.00000 0.00054 -0.00004 0.00049 -0.02360 D13 -0.00054 0.00000 -0.00039 -0.00009 -0.00048 -0.00102 D14 -3.11130 -0.00001 -0.00080 -0.00015 -0.00095 -3.11225 D15 -3.12037 -0.00001 -0.00054 -0.00037 -0.00091 -3.12129 D16 0.05205 -0.00001 -0.00095 -0.00043 -0.00139 0.05066 D17 0.61373 0.00000 0.00144 -0.00050 0.00094 0.61467 D18 2.75685 0.00000 0.00125 -0.00058 0.00067 2.75752 D19 -1.42787 0.00000 0.00113 -0.00051 0.00062 -1.42725 D20 -2.54935 0.00001 0.00160 -0.00023 0.00137 -2.54798 D21 -0.40623 0.00000 0.00141 -0.00031 0.00110 -0.40513 D22 1.69223 0.00001 0.00129 -0.00024 0.00105 1.69328 D23 0.00268 0.00000 0.00037 -0.00023 0.00014 0.00282 D24 -3.13680 0.00000 0.00003 0.00041 0.00045 -3.13635 D25 3.11559 0.00001 0.00076 -0.00017 0.00058 3.11617 D26 -0.02390 0.00001 0.00042 0.00047 0.00089 -0.02300 D27 -2.25820 0.00002 0.00025 0.00094 0.00119 -2.25701 D28 -0.23748 0.00001 0.00002 0.00095 0.00097 -0.23651 D29 1.89413 0.00001 -0.00004 0.00102 0.00098 1.89510 D30 0.91341 0.00001 -0.00015 0.00088 0.00073 0.91414 D31 2.93413 0.00001 -0.00038 0.00089 0.00051 2.93464 D32 -1.21744 0.00000 -0.00044 0.00096 0.00052 -1.21693 D33 -0.00364 0.00000 -0.00007 0.00031 0.00024 -0.00340 D34 3.14061 0.00001 -0.00014 0.00046 0.00031 3.14092 D35 3.13585 0.00000 0.00026 -0.00033 -0.00007 3.13578 D36 -0.00309 0.00000 0.00019 -0.00019 0.00000 -0.00308 D37 0.79665 0.00000 -0.00093 0.00043 -0.00050 0.79615 D38 -1.18306 -0.00001 -0.00088 0.00030 -0.00058 -1.18364 D39 2.96205 0.00000 -0.00104 0.00036 -0.00068 2.96137 D40 0.98234 -0.00002 -0.00099 0.00022 -0.00077 0.98157 D41 -1.32324 0.00000 -0.00096 0.00035 -0.00060 -1.32384 D42 2.98024 -0.00002 -0.00091 0.00021 -0.00069 2.97955 D43 0.84837 0.00001 0.00029 -0.00062 -0.00033 0.84804 D44 2.96425 0.00000 0.00015 -0.00069 -0.00054 2.96371 D45 -1.30805 0.00000 0.00019 -0.00069 -0.00050 -1.30855 D46 -1.06422 -0.00001 0.00022 -0.00006 0.00017 -1.06405 D47 0.88466 -0.00003 0.00029 -0.00010 0.00018 0.88484 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-1.628510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.496643 -1.455717 -0.235462 2 6 0 -5.103580 -1.458392 -0.211474 3 6 0 -4.380564 -0.251079 -0.142995 4 6 0 -5.081027 0.965775 -0.098924 5 6 0 -6.487170 0.957541 -0.125101 6 6 0 -7.193147 -0.242085 -0.190781 7 1 0 -2.521431 -1.175342 -0.708813 8 1 0 -7.043182 -2.395775 -0.290865 9 1 0 -4.567456 -2.405337 -0.249099 10 6 0 -2.893127 -0.331694 -0.094047 11 6 0 -4.413549 2.314356 -0.061630 12 1 0 -7.032719 1.900552 -0.095968 13 1 0 -8.281230 -0.235941 -0.209857 14 1 0 -4.809475 2.949031 0.759861 15 8 0 -3.016926 2.280383 0.230126 16 16 0 -2.058383 1.195450 -0.636457 17 1 0 -4.546231 2.841483 -1.031718 18 1 0 -2.565189 -0.538085 0.945710 19 8 0 -2.308133 1.350601 -2.070870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393272 0.000000 3 C 2.436697 1.408916 0.000000 4 C 2.808244 2.426883 1.404751 0.000000 5 C 2.415799 2.785411 2.428760 1.406411 0.000000 6 C 1.400006 2.417875 2.813003 2.434834 1.393492 7 H 4.013102 2.644798 2.151927 3.392326 4.540595 8 H 1.088799 2.155701 3.422151 3.897039 3.403139 9 H 2.150286 1.088829 2.164951 3.413312 3.874226 10 C 3.777401 2.483816 1.490424 2.543690 3.818408 11 C 4.310795 3.838259 2.566938 1.505188 2.478887 12 H 3.401673 3.875233 3.415502 2.164005 1.089836 13 H 2.161772 3.404680 3.901268 3.420194 2.156440 14 H 4.820686 4.522761 3.352584 2.178201 2.750245 15 O 5.126758 4.304367 2.899488 2.469207 3.730777 16 S 5.185329 4.061615 2.780014 3.078647 4.464554 17 H 4.785819 4.412750 3.221990 2.162034 2.852795 18 H 4.206369 2.937595 2.136173 3.111639 4.331913 19 O 5.365423 4.377479 3.252238 3.424267 4.626539 6 7 8 9 10 6 C 0.000000 7 H 4.792104 0.000000 8 H 2.161223 4.702167 0.000000 9 H 3.402545 2.431140 2.476097 0.000000 10 C 4.302042 1.108079 4.639195 2.669721 0.000000 11 C 3.778656 4.022058 5.399339 4.725922 3.051937 12 H 2.150726 5.494399 4.300758 4.964036 4.703100 13 H 1.088267 5.857193 2.490824 4.301155 5.390198 14 H 4.094977 4.939900 5.887310 5.453974 3.894189 15 O 4.897023 3.615130 6.192627 4.958808 2.635026 16 S 5.350789 2.416672 6.153418 4.405810 1.822958 17 H 4.149907 4.509874 5.849145 5.304909 3.698788 18 H 4.774643 1.773544 5.003254 2.987183 1.109610 19 O 5.471266 2.877687 6.294795 4.746626 2.660858 11 12 13 14 15 11 C 0.000000 12 H 2.651879 0.000000 13 H 4.635186 2.477167 0.000000 14 H 1.111043 2.602799 4.810144 0.000000 15 O 1.427176 4.046875 5.851356 1.985181 0.000000 16 S 2.670053 5.053050 6.399585 3.548699 1.687262 17 H 1.111998 2.818439 4.908789 1.814007 2.060548 18 H 3.545080 5.195273 5.839499 4.151065 2.942770 19 O 3.065721 5.150184 6.454330 4.101796 2.580981 16 17 18 19 16 S 0.000000 17 H 3.009160 0.000000 18 H 2.401094 4.388192 0.000000 19 O 1.464236 2.882993 3.568328 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 2.958222 -0.860440 0.129311 2 6 0 1.718982 -1.443785 -0.126035 3 6 0 0.559242 -0.652454 -0.243685 4 6 0 0.662861 0.741095 -0.100123 5 6 0 1.918227 1.319840 0.158920 6 6 0 3.059781 0.528626 0.271428 7 1 0 -0.770654 -2.333044 -0.049309 8 1 0 3.846315 -1.483742 0.220238 9 1 0 1.645935 -2.524883 -0.232985 10 6 0 -0.727346 -1.342370 -0.543805 11 6 0 -0.512408 1.678910 -0.169659 12 1 0 2.000327 2.400300 0.275568 13 1 0 4.025917 0.987865 0.471441 14 1 0 -0.331062 2.517357 -0.875730 15 8 0 -1.707733 1.099052 -0.690995 16 16 0 -2.201859 -0.385780 -0.060150 17 1 0 -0.743807 2.088624 0.837877 18 1 0 -0.800435 -1.536822 -1.633796 19 8 0 -2.225787 -0.319017 1.402367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491536 0.7368602 0.6155131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1194504702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000014 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081139117E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000004337 -0.000008137 -0.000000917 2 6 -0.000001081 0.000007274 -0.000006943 3 6 0.000001725 0.000010678 0.000016503 4 6 -0.000038349 -0.000032159 -0.000007708 5 6 0.000019990 0.000003484 -0.000016958 6 6 -0.000007857 0.000004812 0.000003060 7 1 0.000003580 -0.000020232 -0.000013328 8 1 -0.000001185 -0.000000679 0.000003138 9 1 0.000001370 -0.000001434 0.000006369 10 6 0.000013464 0.000045135 0.000023614 11 6 0.000027670 0.000052909 -0.000032409 12 1 0.000002612 0.000000623 0.000002093 13 1 0.000000910 -0.000000861 0.000000262 14 1 -0.000001169 -0.000002473 0.000010406 15 8 -0.000020010 -0.000030824 0.000041209 16 16 -0.000054238 0.000043069 -0.000229682 17 1 -0.000005997 -0.000004328 0.000017061 18 1 0.000004951 -0.000019647 -0.000005967 19 8 0.000049277 -0.000047210 0.000190197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229682 RMS 0.000044787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199731 RMS 0.000021656 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.35D-07 DEPred=-1.63D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 4.65D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00404 0.00879 0.01846 0.01928 Eigenvalues --- 0.02026 0.02062 0.02154 0.02197 0.02230 Eigenvalues --- 0.02304 0.05107 0.06525 0.06759 0.07543 Eigenvalues --- 0.08642 0.11549 0.12311 0.12479 0.12943 Eigenvalues --- 0.13632 0.15936 0.16000 0.16002 0.16036 Eigenvalues --- 0.21045 0.21429 0.22001 0.22840 0.23645 Eigenvalues --- 0.24650 0.27239 0.30340 0.33656 0.33684 Eigenvalues --- 0.33701 0.33787 0.35774 0.37025 0.37258 Eigenvalues --- 0.38348 0.39544 0.39795 0.40686 0.41259 Eigenvalues --- 0.42625 0.44238 0.47536 0.48517 0.58172 Eigenvalues --- 0.74904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.00353269D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58779 -0.54791 -0.16194 0.06359 0.05847 Iteration 1 RMS(Cart)= 0.00070669 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 -0.00008 0.00003 -0.00006 2.63285 R2 2.64563 0.00001 0.00006 0.00002 0.00008 2.64571 R3 2.05753 0.00000 -0.00001 0.00001 0.00000 2.05754 R4 2.66247 0.00000 0.00008 -0.00001 0.00006 2.66253 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05759 R6 2.65459 0.00000 -0.00006 0.00001 -0.00005 2.65455 R7 2.81649 0.00001 -0.00002 -0.00001 -0.00002 2.81647 R8 2.65773 -0.00002 0.00011 -0.00008 0.00003 2.65776 R9 2.84439 0.00002 -0.00002 0.00004 0.00002 2.84441 R10 2.63332 0.00000 -0.00009 0.00003 -0.00006 2.63326 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R13 2.09396 0.00002 0.00000 0.00004 0.00004 2.09400 R14 3.44489 -0.00001 0.00015 0.00002 0.00017 3.44506 R15 2.09686 0.00000 -0.00003 -0.00002 -0.00004 2.09682 R16 2.09957 0.00001 0.00001 0.00001 0.00002 2.09959 R17 2.69697 -0.00001 0.00013 -0.00008 0.00005 2.69702 R18 2.10137 -0.00002 -0.00008 -0.00003 -0.00011 2.10126 R19 3.18846 0.00002 0.00018 -0.00013 0.00005 3.18852 R20 2.76700 -0.00020 -0.00026 -0.00013 -0.00039 2.76661 A1 2.09271 0.00000 0.00001 -0.00001 0.00000 2.09271 A2 2.09568 0.00000 0.00005 -0.00001 0.00005 2.09572 A3 2.09480 0.00000 -0.00006 0.00002 -0.00004 2.09476 A4 2.10864 0.00000 -0.00001 0.00002 0.00001 2.10865 A5 2.08678 0.00000 0.00006 -0.00002 0.00004 2.08682 A6 2.08776 0.00000 -0.00005 0.00000 -0.00005 2.08772 A7 2.08051 -0.00001 0.00001 -0.00003 -0.00002 2.08049 A8 2.05713 -0.00001 -0.00003 -0.00001 -0.00004 2.05709 A9 2.14535 0.00001 0.00003 0.00004 0.00007 2.14542 A10 2.08620 0.00001 -0.00002 0.00004 0.00002 2.08622 A11 2.16009 -0.00001 0.00009 -0.00004 0.00006 2.16014 A12 2.03652 0.00000 -0.00006 0.00000 -0.00006 2.03646 A13 2.10883 0.00000 0.00000 0.00001 0.00000 2.10883 A14 2.08854 0.00000 -0.00005 -0.00001 -0.00006 2.08848 A15 2.08582 0.00000 0.00005 0.00000 0.00006 2.08587 A16 2.08947 0.00000 0.00001 -0.00002 -0.00001 2.08947 A17 2.09642 0.00000 -0.00006 0.00002 -0.00004 2.09638 A18 2.09729 0.00000 0.00005 -0.00001 0.00005 2.09734 A19 1.93663 0.00000 -0.00006 -0.00003 -0.00008 1.93655 A20 1.98439 0.00000 -0.00002 -0.00007 -0.00009 1.98430 A21 1.91324 0.00000 0.00009 0.00007 0.00016 1.91340 A22 1.89561 0.00000 -0.00010 0.00004 -0.00006 1.89555 A23 1.85368 -0.00001 0.00010 -0.00009 0.00001 1.85369 A24 1.87476 0.00001 -0.00001 0.00008 0.00007 1.87483 A25 1.95207 -0.00001 -0.00012 -0.00006 -0.00017 1.95190 A26 2.00170 -0.00001 0.00001 -0.00003 -0.00002 2.00168 A27 1.92857 0.00001 0.00016 0.00001 0.00017 1.92874 A28 1.78357 0.00001 -0.00010 0.00003 -0.00007 1.78350 A29 1.90892 0.00000 0.00013 -0.00003 0.00010 1.90902 A30 1.88219 0.00001 -0.00010 0.00008 -0.00002 1.88218 A31 2.05585 0.00001 0.00003 0.00013 0.00016 2.05601 A32 1.69684 -0.00001 -0.00011 -0.00006 -0.00016 1.69668 A33 1.87774 -0.00001 0.00003 -0.00005 -0.00001 1.87773 A34 1.91570 0.00003 0.00009 0.00028 0.00038 1.91608 D1 -0.00039 0.00000 0.00000 0.00019 0.00019 -0.00021 D2 -3.13881 0.00000 0.00021 -0.00022 -0.00001 -3.13882 D3 3.13908 0.00000 -0.00007 0.00029 0.00022 3.13931 D4 0.00066 0.00000 0.00014 -0.00012 0.00003 0.00069 D5 0.00216 0.00000 -0.00026 0.00001 -0.00025 0.00192 D6 3.14103 0.00000 -0.00029 0.00011 -0.00018 3.14085 D7 -3.13731 0.00000 -0.00019 -0.00009 -0.00028 -3.13760 D8 0.00155 0.00000 -0.00023 0.00001 -0.00022 0.00134 D9 -0.00017 0.00000 0.00036 -0.00018 0.00017 0.00000 D10 3.12117 0.00000 0.00067 -0.00014 0.00054 3.12171 D11 3.13824 0.00000 0.00014 0.00023 0.00037 3.13861 D12 -0.02360 0.00000 0.00046 0.00027 0.00073 -0.02286 D13 -0.00102 0.00000 -0.00045 -0.00002 -0.00047 -0.00149 D14 -3.11225 -0.00001 -0.00085 -0.00010 -0.00094 -3.11320 D15 -3.12129 0.00000 -0.00078 -0.00007 -0.00085 -3.12214 D16 0.05066 -0.00001 -0.00118 -0.00014 -0.00133 0.04934 D17 0.61467 0.00000 0.00031 -0.00011 0.00020 0.61487 D18 2.75752 -0.00001 0.00013 -0.00014 -0.00001 2.75751 D19 -1.42725 0.00001 0.00017 -0.00003 0.00014 -1.42711 D20 -2.54798 0.00000 0.00064 -0.00007 0.00057 -2.54740 D21 -0.40513 -0.00001 0.00046 -0.00009 0.00037 -0.40476 D22 1.69328 0.00001 0.00050 0.00002 0.00051 1.69380 D23 0.00282 0.00000 0.00020 0.00022 0.00042 0.00324 D24 -3.13635 0.00000 0.00037 -0.00021 0.00016 -3.13619 D25 3.11617 0.00001 0.00057 0.00029 0.00086 3.11703 D26 -0.02300 0.00000 0.00074 -0.00014 0.00060 -0.02240 D27 -2.25701 0.00001 0.00138 0.00036 0.00173 -2.25528 D28 -0.23651 0.00001 0.00117 0.00033 0.00150 -0.23501 D29 1.89510 0.00001 0.00118 0.00042 0.00160 1.89670 D30 0.91414 0.00001 0.00099 0.00028 0.00127 0.91542 D31 2.93464 0.00000 0.00078 0.00026 0.00104 2.93568 D32 -1.21693 0.00001 0.00079 0.00035 0.00114 -1.21579 D33 -0.00340 0.00000 0.00016 -0.00021 -0.00005 -0.00345 D34 3.14092 0.00000 0.00020 -0.00032 -0.00012 3.14080 D35 3.13578 0.00000 -0.00001 0.00022 0.00020 3.13598 D36 -0.00308 0.00000 0.00002 0.00011 0.00014 -0.00295 D37 0.79615 0.00001 0.00011 0.00012 0.00023 0.79638 D38 -1.18364 -0.00001 0.00004 -0.00015 -0.00011 -1.18375 D39 2.96137 0.00000 -0.00005 0.00007 0.00002 2.96138 D40 0.98157 -0.00002 -0.00012 -0.00020 -0.00032 0.98125 D41 -1.32384 0.00000 0.00002 0.00002 0.00004 -1.32381 D42 2.97955 -0.00002 -0.00005 -0.00025 -0.00030 2.97925 D43 0.84804 0.00001 -0.00050 -0.00016 -0.00066 0.84739 D44 2.96371 0.00000 -0.00070 -0.00023 -0.00093 2.96278 D45 -1.30855 0.00000 -0.00064 -0.00021 -0.00085 -1.30940 D46 -1.06405 -0.00002 -0.00008 -0.00008 -0.00015 -1.06420 D47 0.88484 -0.00003 -0.00006 -0.00008 -0.00014 0.88471 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002788 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-9.782739D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.496591 -1.455728 -0.235190 2 6 0 -5.103563 -1.458403 -0.210932 3 6 0 -4.380523 -0.251044 -0.142804 4 6 0 -5.080989 0.965794 -0.099151 5 6 0 -6.487136 0.957589 -0.125962 6 6 0 -7.193107 -0.242022 -0.191363 7 1 0 -2.521652 -1.175354 -0.709201 8 1 0 -7.043174 -2.395792 -0.290106 9 1 0 -4.567401 -2.405356 -0.247882 10 6 0 -2.893087 -0.331701 -0.094247 11 6 0 -4.413592 2.314407 -0.061072 12 1 0 -7.032620 1.900652 -0.097301 13 1 0 -8.281183 -0.235911 -0.210825 14 1 0 -4.809126 2.948158 0.761336 15 8 0 -3.016803 2.280270 0.229989 16 16 0 -2.058546 1.195485 -0.637150 17 1 0 -4.546761 2.842482 -1.030510 18 1 0 -2.564719 -0.538104 0.945347 19 8 0 -2.308589 1.350305 -2.071336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.436707 1.408951 0.000000 4 C 2.808239 2.426878 1.404726 0.000000 5 C 2.415806 2.785411 2.428765 1.406426 0.000000 6 C 1.400049 2.417884 2.813018 2.434824 1.393463 7 H 4.012909 2.644740 2.151872 3.392180 4.540339 8 H 1.088802 2.155704 3.422185 3.897037 3.403129 9 H 2.150286 1.088832 2.164954 3.413290 3.874229 10 C 3.777373 2.483802 1.490412 2.543705 3.818438 11 C 4.310814 3.838308 2.566966 1.505199 2.478861 12 H 3.401709 3.875232 3.415477 2.163983 1.089835 13 H 2.161785 3.404667 3.901283 3.420206 2.156444 14 H 4.820250 4.522143 3.352024 2.178099 2.750524 15 O 5.126695 4.304260 2.899355 2.469219 3.730871 16 S 5.185244 4.061639 2.780001 3.078533 4.464339 17 H 4.786333 4.413541 3.222664 2.162125 2.852382 18 H 4.206580 2.937628 2.136263 3.111961 4.332454 19 O 5.365130 4.377422 3.252148 3.423969 4.625902 6 7 8 9 10 6 C 0.000000 7 H 4.791843 0.000000 8 H 2.161239 4.702050 0.000000 9 H 3.402579 2.431216 2.476152 0.000000 10 C 4.302052 1.108098 4.639187 2.669640 0.000000 11 C 3.778626 4.022181 5.399364 4.725962 3.052036 12 H 2.150734 5.494093 4.300780 4.964039 4.703099 13 H 1.088267 5.856887 2.490790 4.301168 5.390209 14 H 4.094905 4.939470 5.886790 5.453170 3.893675 15 O 4.897041 3.615050 6.192553 4.958610 2.634925 16 S 5.350596 2.416720 6.153392 4.405899 1.823047 17 H 4.149877 4.510799 5.849768 5.305915 3.699549 18 H 4.775118 1.773548 5.003389 2.986831 1.109587 19 O 5.470679 2.877457 6.294626 4.746810 2.660764 11 12 13 14 15 11 C 0.000000 12 H 2.651757 0.000000 13 H 4.635171 2.477236 0.000000 14 H 1.111055 2.603546 4.810257 0.000000 15 O 1.427200 4.046976 5.851426 1.985151 0.000000 16 S 2.670224 5.052733 6.399365 3.548707 1.687290 17 H 1.111939 2.817342 4.908594 1.814033 2.060512 18 H 3.545141 5.195843 5.840036 4.150331 2.942677 19 O 3.066218 5.149385 6.453640 4.102421 2.581182 16 17 18 19 16 S 0.000000 17 H 3.009742 0.000000 18 H 2.401216 4.388720 0.000000 19 O 1.464029 2.884324 3.568202 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 2.958189 -0.860398 0.129075 2 6 0 1.719030 -1.443719 -0.126550 3 6 0 0.559207 -0.652414 -0.243982 4 6 0 0.662773 0.741082 -0.100115 5 6 0 1.918034 1.319800 0.159575 6 6 0 3.059607 0.528646 0.271933 7 1 0 -0.770511 -2.332997 -0.048931 8 1 0 3.846382 -1.483618 0.219627 9 1 0 1.646047 -2.524767 -0.234088 10 6 0 -0.727391 -1.342444 -0.543733 11 6 0 -0.512339 1.679047 -0.170547 12 1 0 1.999985 2.400231 0.276597 13 1 0 4.025692 0.987824 0.472337 14 1 0 -0.330793 2.516556 -0.877698 15 8 0 -1.707799 1.098840 -0.691254 16 16 0 -2.201833 -0.385758 -0.059713 17 1 0 -0.743688 2.089978 0.836439 18 1 0 -0.800821 -1.537195 -1.633624 19 8 0 -2.225406 -0.319024 1.402604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489345 0.7368879 0.6155560 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1200328632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000012 -0.000008 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) = -0.780082413395E-01 A.U. after 11 cycles NFock= 10 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 -0.000014450 0.000009316 0.000000054 2 6 0.000011325 0.000013510 0.000006435 3 6 -0.000006007 -0.000000100 -0.000004832 4 6 -0.000031281 -0.000023159 -0.000000005 5 6 0.000020337 0.000008087 0.000004394 6 6 -0.000002739 -0.000020357 -0.000002050 7 1 0.000003740 -0.000014961 -0.000005176 8 1 0.000001524 0.000000662 -0.000001274 9 1 -0.000001384 -0.000001039 -0.000001225 10 6 0.000026291 0.000049860 0.000011346 11 6 0.000053028 0.000025382 -0.000009553 12 1 -0.000001970 -0.000000574 -0.000003122 13 1 0.000002091 0.000001155 -0.000000673 14 1 -0.000005341 0.000003933 0.000004056 15 8 -0.000020649 -0.000026627 0.000011704 16 16 -0.000044220 0.000005074 -0.000037905 17 1 -0.000008299 0.000000768 0.000002666 18 1 0.000002694 -0.000013482 -0.000004700 19 8 0.000015309 -0.000017450 0.000029859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053028 RMS 0.000017149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033711 RMS 0.000007671 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.27D-07 DEPred=-9.78D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.67D-03 DXMaxT set to 1.15D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00374 0.00890 0.01846 0.01919 Eigenvalues --- 0.02026 0.02057 0.02154 0.02199 0.02261 Eigenvalues --- 0.02335 0.05129 0.06381 0.06719 0.07415 Eigenvalues --- 0.07940 0.11448 0.12298 0.12336 0.12933 Eigenvalues --- 0.13603 0.15993 0.16000 0.16022 0.16054 Eigenvalues --- 0.20787 0.21301 0.22000 0.22775 0.23202 Eigenvalues --- 0.24415 0.24766 0.31146 0.33652 0.33683 Eigenvalues --- 0.33705 0.33805 0.36030 0.36848 0.37261 Eigenvalues --- 0.38301 0.39481 0.39688 0.39949 0.40791 Eigenvalues --- 0.42674 0.44777 0.48382 0.48821 0.58204 Eigenvalues --- 0.70369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.15573998D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25766 -0.23082 -0.09326 0.00508 0.06133 Iteration 1 RMS(Cart)= 0.00022900 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 -0.00002 0.00003 0.00001 2.63286 R2 2.64571 -0.00001 0.00002 -0.00004 -0.00002 2.64569 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66253 -0.00001 0.00001 -0.00003 -0.00001 2.66252 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65455 0.00000 -0.00001 0.00002 0.00001 2.65456 R7 2.81647 0.00001 0.00001 0.00002 0.00003 2.81650 R8 2.65776 -0.00001 0.00000 -0.00003 -0.00002 2.65774 R9 2.84441 0.00002 0.00002 0.00004 0.00006 2.84448 R10 2.63326 0.00001 -0.00001 0.00003 0.00002 2.63328 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09400 0.00002 0.00005 0.00001 0.00007 2.09407 R14 3.44506 -0.00003 -0.00014 0.00002 -0.00013 3.44493 R15 2.09682 0.00000 0.00000 -0.00001 -0.00001 2.09681 R16 2.09959 0.00001 0.00001 0.00001 0.00002 2.09961 R17 2.69702 -0.00002 0.00000 -0.00005 -0.00005 2.69696 R18 2.10126 0.00000 -0.00005 0.00001 -0.00004 2.10122 R19 3.18852 -0.00001 0.00001 -0.00003 -0.00002 3.18849 R20 2.76661 -0.00003 -0.00003 -0.00005 -0.00008 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 0.00001 -0.00002 0.00000 2.09572 A3 2.09476 0.00000 -0.00001 0.00002 0.00000 2.09476 A4 2.10865 0.00000 0.00001 0.00001 0.00002 2.10867 A5 2.08682 0.00000 0.00001 -0.00003 -0.00002 2.08680 A6 2.08772 0.00000 -0.00001 0.00001 0.00000 2.08772 A7 2.08049 0.00000 -0.00002 -0.00002 -0.00003 2.08046 A8 2.05709 0.00000 -0.00002 0.00001 -0.00001 2.05708 A9 2.14542 0.00000 0.00004 0.00001 0.00005 2.14547 A10 2.08622 0.00000 0.00001 0.00001 0.00002 2.08624 A11 2.16014 -0.00001 -0.00001 -0.00003 -0.00004 2.16010 A12 2.03646 0.00000 0.00000 0.00002 0.00002 2.03648 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08848 0.00000 -0.00002 0.00003 0.00001 2.08849 A15 2.08587 0.00000 0.00002 -0.00003 -0.00001 2.08586 A16 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 A17 2.09638 0.00000 -0.00001 0.00002 0.00001 2.09639 A18 2.09734 0.00000 0.00002 -0.00001 0.00000 2.09734 A19 1.93655 0.00000 -0.00008 0.00001 -0.00007 1.93648 A20 1.98430 -0.00001 0.00002 -0.00007 -0.00004 1.98426 A21 1.91340 0.00000 0.00004 0.00002 0.00006 1.91346 A22 1.89555 0.00000 -0.00001 0.00004 0.00003 1.89558 A23 1.85369 -0.00001 -0.00006 -0.00006 -0.00011 1.85357 A24 1.87483 0.00001 0.00009 0.00005 0.00014 1.87497 A25 1.95190 0.00000 -0.00006 -0.00001 -0.00007 1.95183 A26 2.00168 -0.00001 -0.00004 -0.00002 -0.00006 2.00162 A27 1.92874 0.00000 0.00006 -0.00003 0.00003 1.92877 A28 1.78350 0.00001 -0.00002 0.00005 0.00003 1.78353 A29 1.90902 0.00000 0.00003 -0.00004 -0.00001 1.90901 A30 1.88218 0.00001 0.00003 0.00005 0.00008 1.88226 A31 2.05601 0.00000 0.00006 0.00000 0.00006 2.05607 A32 1.69668 0.00000 -0.00002 -0.00005 -0.00007 1.69661 A33 1.87773 0.00000 -0.00004 0.00001 -0.00003 1.87769 A34 1.91608 0.00001 0.00013 0.00010 0.00023 1.91631 D1 -0.00021 0.00000 0.00004 -0.00008 -0.00003 -0.00024 D2 -3.13882 0.00000 0.00003 0.00005 0.00009 -3.13874 D3 3.13931 0.00000 0.00004 -0.00012 -0.00008 3.13922 D4 0.00069 0.00000 0.00002 0.00001 0.00004 0.00073 D5 0.00192 0.00000 -0.00010 0.00002 -0.00008 0.00184 D6 3.14085 0.00000 -0.00009 -0.00001 -0.00009 3.14076 D7 -3.13760 0.00000 -0.00009 0.00007 -0.00003 -3.13762 D8 0.00134 0.00000 -0.00008 0.00004 -0.00004 0.00129 D9 0.00000 0.00000 0.00010 0.00004 0.00015 0.00015 D10 3.12171 0.00000 0.00026 0.00002 0.00028 3.12199 D11 3.13861 0.00000 0.00011 -0.00008 0.00003 3.13864 D12 -0.02286 0.00000 0.00027 -0.00011 0.00016 -0.02271 D13 -0.00149 0.00000 -0.00019 0.00004 -0.00015 -0.00164 D14 -3.11320 0.00000 -0.00035 0.00011 -0.00024 -3.11344 D15 -3.12214 0.00000 -0.00035 0.00006 -0.00029 -3.12243 D16 0.04934 0.00000 -0.00052 0.00014 -0.00038 0.04896 D17 0.61487 0.00000 0.00021 -0.00020 0.00001 0.61488 D18 2.75751 0.00000 0.00015 -0.00019 -0.00004 2.75747 D19 -1.42711 0.00000 0.00031 -0.00015 0.00015 -1.42696 D20 -2.54740 0.00000 0.00037 -0.00023 0.00014 -2.54726 D21 -0.40476 -0.00001 0.00031 -0.00022 0.00009 -0.40467 D22 1.69380 0.00000 0.00047 -0.00018 0.00029 1.69409 D23 0.00324 0.00000 0.00013 -0.00009 0.00005 0.00328 D24 -3.13619 0.00000 0.00010 0.00006 0.00016 -3.13603 D25 3.11703 0.00000 0.00029 -0.00016 0.00013 3.11716 D26 -0.02240 0.00000 0.00025 -0.00001 0.00024 -0.02216 D27 -2.25528 0.00000 0.00051 -0.00007 0.00044 -2.25483 D28 -0.23501 0.00000 0.00041 -0.00002 0.00039 -0.23462 D29 1.89670 0.00001 0.00046 0.00002 0.00048 1.89718 D30 0.91542 0.00000 0.00035 0.00000 0.00035 0.91577 D31 2.93568 0.00000 0.00025 0.00005 0.00030 2.93598 D32 -1.21579 0.00001 0.00030 0.00009 0.00039 -1.21540 D33 -0.00345 0.00000 0.00001 0.00006 0.00007 -0.00338 D34 3.14080 0.00000 0.00000 0.00009 0.00009 3.14089 D35 3.13598 0.00000 0.00005 -0.00009 -0.00004 3.13594 D36 -0.00295 0.00000 0.00003 -0.00006 -0.00003 -0.00297 D37 0.79638 0.00001 -0.00007 0.00018 0.00011 0.79649 D38 -1.18375 -0.00001 -0.00020 0.00009 -0.00011 -1.18385 D39 2.96138 0.00000 -0.00017 0.00018 0.00000 2.96139 D40 0.98125 -0.00001 -0.00030 0.00009 -0.00021 0.98104 D41 -1.32381 0.00000 -0.00020 0.00016 -0.00005 -1.32385 D42 2.97925 -0.00001 -0.00033 0.00007 -0.00026 2.97899 D43 0.84739 0.00000 -0.00012 0.00004 -0.00008 0.84731 D44 2.96278 0.00000 -0.00023 0.00006 -0.00017 2.96261 D45 -1.30940 0.00000 -0.00019 0.00005 -0.00014 -1.30954 D46 -1.06420 -0.00002 -0.00006 -0.00013 -0.00019 -1.06439 D47 0.88471 -0.00001 -0.00007 -0.00012 -0.00019 0.88452 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.826052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4272 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.076 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8168 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5658 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2034 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8626 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9236 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.767 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6806 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6612 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5117 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7177 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1135 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1686 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9561 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6921 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6295 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6072 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2085 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4198 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8355 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6879 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.5087 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1868 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.379 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.8408 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8005 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2125 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5858 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.7833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8689 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1098 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7711 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0765 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8607 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8294 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3101 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0854 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3732 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8854 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2294 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9937 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7676 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9555 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1912 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0475 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1856 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6906 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2835 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2178 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4651 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.6732 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4494 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2022 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6596 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1977 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9548 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6787 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1688 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6294 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8237 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6748 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2217 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8485 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.6984 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5517 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.755 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0232 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9742 -DE/DX = 0.0 ! ! D47 D(11,15,16,19) 50.6899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.496591 -1.455728 -0.235190 2 6 0 -5.103563 -1.458403 -0.210932 3 6 0 -4.380523 -0.251044 -0.142804 4 6 0 -5.080989 0.965794 -0.099151 5 6 0 -6.487136 0.957589 -0.125962 6 6 0 -7.193107 -0.242022 -0.191363 7 1 0 -2.521652 -1.175354 -0.709201 8 1 0 -7.043174 -2.395792 -0.290106 9 1 0 -4.567401 -2.405356 -0.247882 10 6 0 -2.893087 -0.331701 -0.094247 11 6 0 -4.413592 2.314407 -0.061072 12 1 0 -7.032620 1.900652 -0.097301 13 1 0 -8.281183 -0.235911 -0.210825 14 1 0 -4.809126 2.948158 0.761336 15 8 0 -3.016803 2.280270 0.229989 16 16 0 -2.058546 1.195485 -0.637150 17 1 0 -4.546761 2.842482 -1.030510 18 1 0 -2.564719 -0.538104 0.945347 19 8 0 -2.308589 1.350305 -2.071336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.436707 1.408951 0.000000 4 C 2.808239 2.426878 1.404726 0.000000 5 C 2.415806 2.785411 2.428765 1.406426 0.000000 6 C 1.400049 2.417884 2.813018 2.434824 1.393463 7 H 4.012909 2.644740 2.151872 3.392180 4.540339 8 H 1.088802 2.155704 3.422185 3.897037 3.403129 9 H 2.150286 1.088832 2.164954 3.413290 3.874229 10 C 3.777373 2.483802 1.490412 2.543705 3.818438 11 C 4.310814 3.838308 2.566966 1.505199 2.478861 12 H 3.401709 3.875232 3.415477 2.163983 1.089835 13 H 2.161785 3.404667 3.901283 3.420206 2.156444 14 H 4.820250 4.522143 3.352024 2.178099 2.750524 15 O 5.126695 4.304260 2.899355 2.469219 3.730871 16 S 5.185244 4.061639 2.780001 3.078533 4.464339 17 H 4.786333 4.413541 3.222664 2.162125 2.852382 18 H 4.206580 2.937628 2.136263 3.111961 4.332454 19 O 5.365130 4.377422 3.252148 3.423969 4.625902 6 7 8 9 10 6 C 0.000000 7 H 4.791843 0.000000 8 H 2.161239 4.702050 0.000000 9 H 3.402579 2.431216 2.476152 0.000000 10 C 4.302052 1.108098 4.639187 2.669640 0.000000 11 C 3.778626 4.022181 5.399364 4.725962 3.052036 12 H 2.150734 5.494093 4.300780 4.964039 4.703099 13 H 1.088267 5.856887 2.490790 4.301168 5.390209 14 H 4.094905 4.939470 5.886790 5.453170 3.893675 15 O 4.897041 3.615050 6.192553 4.958610 2.634925 16 S 5.350596 2.416720 6.153392 4.405899 1.823047 17 H 4.149877 4.510799 5.849768 5.305915 3.699549 18 H 4.775118 1.773548 5.003389 2.986831 1.109587 19 O 5.470679 2.877457 6.294626 4.746810 2.660764 11 12 13 14 15 11 C 0.000000 12 H 2.651757 0.000000 13 H 4.635171 2.477236 0.000000 14 H 1.111055 2.603546 4.810257 0.000000 15 O 1.427200 4.046976 5.851426 1.985151 0.000000 16 S 2.670224 5.052733 6.399365 3.548707 1.687290 17 H 1.111939 2.817342 4.908594 1.814033 2.060512 18 H 3.545141 5.195843 5.840036 4.150331 2.942677 19 O 3.066218 5.149385 6.453640 4.102421 2.581182 16 17 18 19 16 S 0.000000 17 H 3.009742 0.000000 18 H 2.401216 4.388720 0.000000 19 O 1.464029 2.884324 3.568202 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 2.958189 -0.860398 0.129075 2 6 0 1.719030 -1.443719 -0.126550 3 6 0 0.559207 -0.652414 -0.243982 4 6 0 0.662773 0.741082 -0.100115 5 6 0 1.918034 1.319800 0.159575 6 6 0 3.059607 0.528646 0.271933 7 1 0 -0.770511 -2.332997 -0.048931 8 1 0 3.846382 -1.483618 0.219627 9 1 0 1.646047 -2.524767 -0.234088 10 6 0 -0.727391 -1.342444 -0.543733 11 6 0 -0.512339 1.679047 -0.170547 12 1 0 1.999985 2.400231 0.276597 13 1 0 4.025692 0.987824 0.472337 14 1 0 -0.330793 2.516556 -0.877698 15 8 0 -1.707799 1.098840 -0.691254 16 16 0 -2.201833 -0.385758 -0.059713 17 1 0 -0.743688 2.089978 0.836439 18 1 0 -0.800821 -1.537195 -1.633624 19 8 0 -2.225406 -0.319024 1.402604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489345 0.7368879 0.6155560 ********************************************************************** 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 -- -1.16458 -1.10358 -1.06581 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61639 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52654 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44569 -0.40965 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11160 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23398 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201212 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158021 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847926 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.850817 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844779 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572261 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784108 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852877 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805169 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 18 H 0.000000 19 O 6.691606 Mulliken charges: 1 1 C -0.119037 2 C -0.201212 3 C 0.103056 4 C -0.092864 5 C -0.142129 6 C -0.158021 7 H 0.192871 8 H 0.145600 9 H 0.152074 10 C -0.606943 11 C -0.019416 12 H 0.147639 13 H 0.149183 14 H 0.155221 15 O -0.572261 16 S 1.215892 17 H 0.147123 18 H 0.194831 19 O -0.691606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049138 3 C 0.103056 4 C -0.092864 5 C 0.005510 6 C -0.008838 10 C -0.219241 11 C 0.282927 15 O -0.572261 16 S 1.215892 19 O -0.691606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9235 Z= -2.6677 Tot= 3.1709 N-N= 3.431200328632D+02 E-N=-6.145708736534D+02 KE=-3.440770214451D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|CYY113|03-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.4965912571,-1.4557279359,-0.2351898273|C,-5.10 35625545,-1.4584027583,-0.2109321985|C,-4.3805228321,-0.2510444592,-0. 1428041513|C,-5.0809893886,0.9657943861,-0.0991514242|C,-6.487136318,0 .9575889375,-0.1259621417|C,-7.1931071339,-0.2420223376,-0.1913628058| H,-2.5216520272,-1.1753537844,-0.709201432|H,-7.0431740357,-2.39579194 68,-0.2901060705|H,-4.567400946,-2.4053563186,-0.2478823086|C,-2.89308 68846,-0.3317014726,-0.0942474855|C,-4.4135917336,2.3144069075,-0.0610 72379|H,-7.0326198661,1.9006516534,-0.0973010769|H,-8.2811831875,-0.23 59112415,-0.2108251308|H,-4.8091262688,2.9481579491,0.7613360881|O,-3. 0168032278,2.2802701035,0.2299885795|S,-2.0585455583,1.1954848626,-0.6 371499563|H,-4.5467610373,2.8424818371,-1.0305104245|H,-2.5647191427,- 0.5381039652,0.9453466105|O,-2.30858866,1.3503048935,-2.0713360954||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=7.745e-009|RMSF=1. 715e-005|Dipole=-0.1802944,-0.6336256,1.0594165|PG=C01 [X(C8H8O2S1)]|| @ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:15:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.4965912571,-1.4557279359,-0.2351898273 C,0,-5.1035625545,-1.4584027583,-0.2109321985 C,0,-4.3805228321,-0.2510444592,-0.1428041513 C,0,-5.0809893886,0.9657943861,-0.0991514242 C,0,-6.487136318,0.9575889375,-0.1259621417 C,0,-7.1931071339,-0.2420223376,-0.1913628058 H,0,-2.5216520272,-1.1753537844,-0.709201432 H,0,-7.0431740357,-2.3957919468,-0.2901060705 H,0,-4.567400946,-2.4053563186,-0.2478823086 C,0,-2.8930868846,-0.3317014726,-0.0942474855 C,0,-4.4135917336,2.3144069075,-0.061072379 H,0,-7.0326198661,1.9006516534,-0.0973010769 H,0,-8.2811831875,-0.2359112415,-0.2108251308 H,0,-4.8091262688,2.9481579491,0.7613360881 O,0,-3.0168032278,2.2802701035,0.2299885795 S,0,-2.0585455583,1.1954848626,-0.6371499563 H,0,-4.5467610373,2.8424818371,-1.0305104245 H,0,-2.5647191427,-0.5381039652,0.9453466105 O,0,-2.30858866,1.3503048935,-2.0713360954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4272 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.076 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0207 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8168 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5658 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6173 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2034 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8626 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9236 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.767 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6806 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6612 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5117 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7177 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1135 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1686 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9561 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6921 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6295 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.6072 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.2085 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.4198 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8355 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6879 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 110.5087 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1868 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 109.379 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 107.8408 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8005 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2125 calculate D2E/DX2 analytically ! ! A33 A(10,16,19) 107.5858 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 109.7833 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0119 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8689 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1098 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9574 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7711 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0765 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8607 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8294 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3101 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0854 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3732 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8854 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8269 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2294 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 157.9937 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7676 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9555 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.1912 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.0475 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1856 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6906 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5926 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2835 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2178 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4651 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 108.6732 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4494 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.2022 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -69.6596 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1977 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9548 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6787 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1688 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6294 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,19) -67.8237 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.6748 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,19) 56.2217 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -75.8485 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,19) 170.6984 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.5517 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.755 calculate D2E/DX2 analytically ! ! D45 D(17,11,15,16) -75.0232 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -60.9742 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,19) 50.6899 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 -6.496591 -1.455728 -0.235190 2 6 0 -5.103563 -1.458403 -0.210932 3 6 0 -4.380523 -0.251044 -0.142804 4 6 0 -5.080989 0.965794 -0.099151 5 6 0 -6.487136 0.957589 -0.125962 6 6 0 -7.193107 -0.242022 -0.191363 7 1 0 -2.521652 -1.175354 -0.709201 8 1 0 -7.043174 -2.395792 -0.290106 9 1 0 -4.567401 -2.405356 -0.247882 10 6 0 -2.893087 -0.331701 -0.094247 11 6 0 -4.413592 2.314407 -0.061072 12 1 0 -7.032620 1.900652 -0.097301 13 1 0 -8.281183 -0.235911 -0.210825 14 1 0 -4.809126 2.948158 0.761336 15 8 0 -3.016803 2.280270 0.229989 16 16 0 -2.058546 1.195485 -0.637150 17 1 0 -4.546761 2.842482 -1.030510 18 1 0 -2.564719 -0.538104 0.945347 19 8 0 -2.308589 1.350305 -2.071336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.436707 1.408951 0.000000 4 C 2.808239 2.426878 1.404726 0.000000 5 C 2.415806 2.785411 2.428765 1.406426 0.000000 6 C 1.400049 2.417884 2.813018 2.434824 1.393463 7 H 4.012909 2.644740 2.151872 3.392180 4.540339 8 H 1.088802 2.155704 3.422185 3.897037 3.403129 9 H 2.150286 1.088832 2.164954 3.413290 3.874229 10 C 3.777373 2.483802 1.490412 2.543705 3.818438 11 C 4.310814 3.838308 2.566966 1.505199 2.478861 12 H 3.401709 3.875232 3.415477 2.163983 1.089835 13 H 2.161785 3.404667 3.901283 3.420206 2.156444 14 H 4.820250 4.522143 3.352024 2.178099 2.750524 15 O 5.126695 4.304260 2.899355 2.469219 3.730871 16 S 5.185244 4.061639 2.780001 3.078533 4.464339 17 H 4.786333 4.413541 3.222664 2.162125 2.852382 18 H 4.206580 2.937628 2.136263 3.111961 4.332454 19 O 5.365130 4.377422 3.252148 3.423969 4.625902 6 7 8 9 10 6 C 0.000000 7 H 4.791843 0.000000 8 H 2.161239 4.702050 0.000000 9 H 3.402579 2.431216 2.476152 0.000000 10 C 4.302052 1.108098 4.639187 2.669640 0.000000 11 C 3.778626 4.022181 5.399364 4.725962 3.052036 12 H 2.150734 5.494093 4.300780 4.964039 4.703099 13 H 1.088267 5.856887 2.490790 4.301168 5.390209 14 H 4.094905 4.939470 5.886790 5.453170 3.893675 15 O 4.897041 3.615050 6.192553 4.958610 2.634925 16 S 5.350596 2.416720 6.153392 4.405899 1.823047 17 H 4.149877 4.510799 5.849768 5.305915 3.699549 18 H 4.775118 1.773548 5.003389 2.986831 1.109587 19 O 5.470679 2.877457 6.294626 4.746810 2.660764 11 12 13 14 15 11 C 0.000000 12 H 2.651757 0.000000 13 H 4.635171 2.477236 0.000000 14 H 1.111055 2.603546 4.810257 0.000000 15 O 1.427200 4.046976 5.851426 1.985151 0.000000 16 S 2.670224 5.052733 6.399365 3.548707 1.687290 17 H 1.111939 2.817342 4.908594 1.814033 2.060512 18 H 3.545141 5.195843 5.840036 4.150331 2.942677 19 O 3.066218 5.149385 6.453640 4.102421 2.581182 16 17 18 19 16 S 0.000000 17 H 3.009742 0.000000 18 H 2.401216 4.388720 0.000000 19 O 1.464029 2.884324 3.568202 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 2.958189 -0.860398 0.129075 2 6 0 1.719030 -1.443719 -0.126550 3 6 0 0.559207 -0.652414 -0.243982 4 6 0 0.662773 0.741082 -0.100115 5 6 0 1.918034 1.319800 0.159575 6 6 0 3.059607 0.528646 0.271933 7 1 0 -0.770511 -2.332997 -0.048931 8 1 0 3.846382 -1.483618 0.219627 9 1 0 1.646047 -2.524767 -0.234088 10 6 0 -0.727391 -1.342444 -0.543733 11 6 0 -0.512339 1.679047 -0.170547 12 1 0 1.999985 2.400231 0.276597 13 1 0 4.025692 0.987824 0.472337 14 1 0 -0.330793 2.516556 -0.877698 15 8 0 -1.707799 1.098840 -0.691254 16 16 0 -2.201833 -0.385758 -0.059713 17 1 0 -0.743688 2.089978 0.836439 18 1 0 -0.800821 -1.537195 -1.633624 19 8 0 -2.225406 -0.319024 1.402604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489345 0.7368879 0.6155560 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1200328632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\endoproduct.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) = -0.780082413422E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16458 -1.10358 -1.06581 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61639 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52654 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44569 -0.40965 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11160 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23398 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201212 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847926 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.850817 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844779 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572261 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784108 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852877 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805169 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 18 H 0.000000 19 O 6.691606 Mulliken charges: 1 1 C -0.119037 2 C -0.201212 3 C 0.103057 4 C -0.092864 5 C -0.142129 6 C -0.158022 7 H 0.192871 8 H 0.145600 9 H 0.152074 10 C -0.606943 11 C -0.019416 12 H 0.147639 13 H 0.149183 14 H 0.155221 15 O -0.572261 16 S 1.215892 17 H 0.147123 18 H 0.194831 19 O -0.691606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049138 3 C 0.103057 4 C -0.092864 5 C 0.005510 6 C -0.008838 10 C -0.219241 11 C 0.282927 15 O -0.572261 16 S 1.215892 19 O -0.691606 APT charges: 1 1 C -0.133472 2 C -0.242682 3 C 0.192394 4 C -0.109855 5 C -0.124371 6 C -0.241858 7 H 0.217851 8 H 0.180708 9 H 0.178512 10 C -0.813768 11 C 0.083855 12 H 0.170477 13 H 0.188377 14 H 0.131722 15 O -0.781111 16 S 1.564311 17 H 0.113394 18 H 0.200752 19 O -0.775225 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047237 2 C -0.064171 3 C 0.192394 4 C -0.109855 5 C 0.046105 6 C -0.053481 10 C -0.395165 11 C 0.328972 15 O -0.781111 16 S 1.564311 19 O -0.775225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9235 Z= -2.6677 Tot= 3.1709 N-N= 3.431200328632D+02 E-N=-6.145708736385D+02 KE=-3.440770214332D+01 Exact polarizability: 119.857 -0.598 102.528 1.167 0.673 50.087 Approx polarizability: 87.932 0.838 93.854 2.985 0.605 44.287 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 --- -0.3479 -0.1679 -0.0839 1.2079 1.6249 1.9067 Low frequencies --- 27.9730 97.2996 141.3285 Diagonal vibrational polarizability: 183.8764774 48.7918929 58.8665304 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 -- 27.9718 97.2996 141.3284 Red. masses -- 4.1147 5.3613 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6994 9.0700 11.4061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 17 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.4446 254.8174 294.4310 Red. masses -- 3.1016 3.3825 7.3316 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3547 3.3156 19.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 7 8 9 A A A Frequencies -- 338.9878 393.0138 410.1039 Red. masses -- 5.8884 9.0047 2.4855 Frc consts -- 0.3987 0.8195 0.2463 IR Inten -- 20.3876 26.2806 12.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 17 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 19 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0530 454.8047 568.7196 Red. masses -- 6.2494 2.7013 6.2534 Frc consts -- 0.7033 0.3292 1.1917 IR Inten -- 21.7419 1.4349 1.5835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 17 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9001 639.1969 663.1944 Red. masses -- 6.2110 3.4199 5.8272 Frc consts -- 1.3791 0.8232 1.5101 IR Inten -- 36.0327 26.2177 68.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 17 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 16 17 18 A A A Frequencies -- 746.8548 792.7571 828.1058 Red. masses -- 4.9312 1.2672 4.6019 Frc consts -- 1.6206 0.4692 1.8593 IR Inten -- 22.7661 47.8055 13.0731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.16 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8296 873.4819 897.4997 Red. masses -- 1.9668 2.7197 1.4065 Frc consts -- 0.8468 1.2226 0.6675 IR Inten -- 41.3478 16.5843 10.1444 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8470 971.1558 984.4319 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2902 8.7262 0.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1057.9607 1070.1755 1092.8451 Red. masses -- 2.3466 5.3131 1.7030 Frc consts -- 1.5475 3.5851 1.1984 IR Inten -- 95.0418 124.8068 39.8596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.06 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.01 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 18 1 -0.66 -0.12 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.4160 1151.5116 1155.4028 Red. masses -- 5.7896 1.2204 1.3538 Frc consts -- 4.2363 0.9534 1.0648 IR Inten -- 37.1843 4.8781 4.0782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.14 0.00 0.16 -0.53 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5034 1204.4010 1234.9981 Red. masses -- 1.3672 1.1580 1.1516 Frc consts -- 1.0886 0.9897 1.0349 IR Inten -- 22.1470 39.3836 44.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6970 1245.3303 1275.8436 Red. masses -- 1.1654 1.2200 1.4323 Frc consts -- 1.0603 1.1148 1.3736 IR Inten -- 19.1942 4.0916 45.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 0.24 0.32 0.07 -0.22 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.09 -0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.21 0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1722 1304.2979 1347.8296 Red. masses -- 2.0856 1.3129 4.2170 Frc consts -- 2.0201 1.3159 4.5136 IR Inten -- 33.3137 16.4928 1.8292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.02 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.17 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 18 1 0.01 0.10 -0.05 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8420 1535.3066 1645.1356 Red. masses -- 4.6892 4.9095 10.3997 Frc consts -- 6.0339 6.8183 16.5834 IR Inten -- 18.5305 35.4907 0.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 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 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6532 2647.9912 2663.6049 Red. masses -- 10.6691 1.0840 1.0861 Frc consts -- 17.0652 4.4783 4.5400 IR Inten -- 16.7645 51.2275 102.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.03 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 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 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 18 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6510 2732.1479 2747.7538 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6096 4.7578 IR Inten -- 65.6256 102.7438 26.0376 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 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 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 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4859 2757.7580 2767.2857 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.3228 206.1118 130.5423 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 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 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.43 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 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 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.830712449.139432931.88806 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02607 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14893 0.73689 0.61556 Zero-point vibrational energy 355782.7 (Joules/Mol) 85.03412 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.99 203.34 324.36 366.62 (Kelvin) 423.62 487.73 565.46 590.05 628.82 654.36 818.26 883.26 919.66 954.19 1074.56 1140.60 1191.46 1229.91 1256.74 1291.30 1357.98 1397.27 1416.38 1522.17 1539.74 1572.36 1603.39 1656.77 1662.36 1672.58 1732.86 1776.88 1787.96 1791.75 1835.65 1844.76 1876.59 1939.22 2126.28 2208.96 2366.98 2370.60 3809.86 3832.33 3901.46 3930.95 3953.40 3960.21 3967.79 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099709 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.889 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137163D-45 -45.862764 -105.602917 Total V=0 0.293497D+17 16.467603 37.918057 Vib (Bot) 0.182263D-59 -59.739301 -137.554824 Vib (Bot) 1 0.740272D+01 0.869391 2.001848 Vib (Bot) 2 0.211032D+01 0.324349 0.746841 Vib (Bot) 3 0.143823D+01 0.157828 0.363412 Vib (Bot) 4 0.875370D+00 -0.057808 -0.133108 Vib (Bot) 5 0.764166D+00 -0.116813 -0.268971 Vib (Bot) 6 0.647923D+00 -0.188477 -0.433983 Vib (Bot) 7 0.548113D+00 -0.261130 -0.601273 Vib (Bot) 8 0.455819D+00 -0.341208 -0.785660 Vib (Bot) 9 0.431375D+00 -0.365145 -0.840778 Vib (Bot) 10 0.396464D+00 -0.401796 -0.925169 Vib (Bot) 11 0.375583D+00 -0.425294 -0.979276 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305786 Vib (Bot) 13 0.239748D+00 -0.620245 -1.428167 Vib (V=0) 0.390001D+03 2.591066 5.966150 Vib (V=0) 1 0.791959D+01 0.898703 2.069339 Vib (V=0) 2 0.266875D+01 0.426307 0.981609 Vib (V=0) 3 0.202266D+01 0.305923 0.704415 Vib (V=0) 4 0.150810D+01 0.178431 0.410853 Vib (V=0) 5 0.141321D+01 0.150206 0.345862 Vib (V=0) 6 0.131842D+01 0.120052 0.276431 Vib (V=0) 7 0.124191D+01 0.094090 0.216649 Vib (V=0) 8 0.117659D+01 0.070624 0.162618 Vib (V=0) 9 0.116037D+01 0.064595 0.148736 Vib (V=0) 10 0.113811D+01 0.056184 0.129369 Vib (V=0) 11 0.112535D+01 0.051288 0.118094 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879069D+06 5.944023 13.686618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014446 0.000009314 0.000000055 2 6 0.000011322 0.000013508 0.000006436 3 6 -0.000006009 -0.000000096 -0.000004833 4 6 -0.000031277 -0.000023160 -0.000000003 5 6 0.000020334 0.000008084 0.000004393 6 6 -0.000002740 -0.000020353 -0.000002052 7 1 0.000003740 -0.000014961 -0.000005176 8 1 0.000001524 0.000000662 -0.000001274 9 1 -0.000001384 -0.000001039 -0.000001224 10 6 0.000026289 0.000049861 0.000011345 11 6 0.000053026 0.000025383 -0.000009554 12 1 -0.000001970 -0.000000573 -0.000003122 13 1 0.000002091 0.000001155 -0.000000674 14 1 -0.000005341 0.000003933 0.000004056 15 8 -0.000020648 -0.000026628 0.000011704 16 16 -0.000044217 0.000005073 -0.000037898 17 1 -0.000008299 0.000000768 0.000002665 18 1 0.000002694 -0.000013482 -0.000004701 19 8 0.000015308 -0.000017449 0.000029856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053026 RMS 0.000017148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033707 RMS 0.000007670 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03739 0.04383 0.04581 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09385 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16696 0.19256 0.20704 0.24243 0.24998 Eigenvalues --- 0.25243 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35817 0.37867 0.40880 Eigenvalues --- 0.48197 0.49710 0.52465 0.53120 0.54001 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 57.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019342 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00000 0.00005 0.00005 2.63290 R2 2.64571 -0.00001 0.00000 -0.00006 -0.00006 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66253 -0.00001 0.00000 -0.00005 -0.00005 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65455 0.00000 0.00000 0.00003 0.00003 2.65458 R7 2.81647 0.00001 0.00000 0.00005 0.00005 2.81652 R8 2.65776 -0.00001 0.00000 -0.00007 -0.00007 2.65769 R9 2.84441 0.00002 0.00000 0.00009 0.00009 2.84451 R10 2.63326 0.00001 0.00000 0.00006 0.00006 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09400 0.00002 0.00000 0.00009 0.00009 2.09409 R14 3.44506 -0.00003 0.00000 -0.00016 -0.00016 3.44490 R15 2.09682 0.00000 0.00000 -0.00002 -0.00002 2.09679 R16 2.09959 0.00001 0.00000 0.00004 0.00004 2.09963 R17 2.69702 -0.00002 0.00000 -0.00011 -0.00011 2.69690 R18 2.10126 0.00000 0.00000 -0.00002 -0.00002 2.10124 R19 3.18852 -0.00001 0.00000 -0.00004 -0.00004 3.18848 R20 2.76661 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 0.00000 -0.00003 -0.00003 2.09569 A3 2.09476 0.00000 0.00000 0.00003 0.00003 2.09479 A4 2.10865 0.00000 0.00000 0.00003 0.00003 2.10868 A5 2.08682 0.00000 0.00000 -0.00005 -0.00005 2.08676 A6 2.08772 0.00000 0.00000 0.00003 0.00003 2.08774 A7 2.08049 0.00000 0.00000 -0.00004 -0.00004 2.08045 A8 2.05709 0.00000 0.00000 -0.00002 -0.00002 2.05707 A9 2.14542 0.00000 0.00000 0.00006 0.00006 2.14548 A10 2.08622 0.00000 0.00000 0.00004 0.00004 2.08626 A11 2.16014 -0.00001 0.00000 -0.00008 -0.00008 2.16006 A12 2.03646 0.00000 0.00000 0.00005 0.00005 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08848 0.00000 0.00000 0.00004 0.00004 2.08852 A15 2.08587 0.00000 0.00000 -0.00004 -0.00004 2.08584 A16 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 A17 2.09638 0.00000 0.00000 0.00004 0.00004 2.09642 A18 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09731 A19 1.93655 0.00000 0.00000 -0.00010 -0.00010 1.93645 A20 1.98430 -0.00001 0.00000 -0.00005 -0.00005 1.98425 A21 1.91340 0.00000 0.00000 0.00009 0.00009 1.91348 A22 1.89555 0.00000 0.00000 0.00004 0.00004 1.89559 A23 1.85369 -0.00001 0.00000 -0.00017 -0.00017 1.85352 A24 1.87483 0.00001 0.00000 0.00020 0.00020 1.87503 A25 1.95190 0.00000 0.00000 -0.00007 -0.00007 1.95183 A26 2.00168 -0.00001 0.00000 -0.00011 -0.00011 2.00158 A27 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A28 1.78350 0.00001 0.00000 0.00007 0.00007 1.78357 A29 1.90902 0.00000 0.00000 -0.00005 -0.00005 1.90897 A30 1.88218 0.00001 0.00000 0.00016 0.00016 1.88234 A31 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 A32 1.69668 0.00000 0.00000 -0.00009 -0.00009 1.69659 A33 1.87773 0.00000 0.00000 -0.00005 -0.00005 1.87767 A34 1.91608 0.00001 0.00000 0.00031 0.00031 1.91639 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13882 0.00000 0.00000 0.00005 0.00005 -3.13877 D3 3.13931 0.00000 0.00000 -0.00007 -0.00007 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00192 0.00000 0.00000 -0.00006 -0.00006 0.00185 D6 3.14085 0.00000 0.00000 -0.00007 -0.00007 3.14078 D7 -3.13760 0.00000 0.00000 -0.00002 -0.00002 -3.13762 D8 0.00134 0.00000 0.00000 -0.00003 -0.00003 0.00131 D9 0.00000 0.00000 0.00000 0.00013 0.00013 0.00014 D10 3.12171 0.00000 0.00000 0.00024 0.00024 3.12195 D11 3.13861 0.00000 0.00000 0.00006 0.00006 3.13867 D12 -0.02286 0.00000 0.00000 0.00017 0.00017 -0.02270 D13 -0.00149 0.00000 0.00000 -0.00015 -0.00015 -0.00164 D14 -3.11320 0.00000 0.00000 -0.00020 -0.00020 -3.11340 D15 -3.12214 0.00000 0.00000 -0.00026 -0.00026 -3.12240 D16 0.04934 0.00000 0.00000 -0.00032 -0.00032 0.04902 D17 0.61487 0.00000 0.00000 0.00010 0.00010 0.61497 D18 2.75751 0.00000 0.00000 0.00003 0.00003 2.75754 D19 -1.42711 0.00000 0.00000 0.00032 0.00032 -1.42680 D20 -2.54740 0.00000 0.00000 0.00021 0.00021 -2.54719 D21 -0.40476 -0.00001 0.00000 0.00014 0.00014 -0.40462 D22 1.69380 0.00000 0.00000 0.00043 0.00043 1.69423 D23 0.00324 0.00000 0.00000 0.00006 0.00006 0.00330 D24 -3.13619 0.00000 0.00000 0.00013 0.00013 -3.13606 D25 3.11703 0.00000 0.00000 0.00011 0.00011 3.11714 D26 -0.02240 0.00000 0.00000 0.00018 0.00018 -0.02222 D27 -2.25528 0.00000 0.00000 0.00021 0.00020 -2.25507 D28 -0.23501 0.00000 0.00000 0.00018 0.00018 -0.23483 D29 1.89670 0.00001 0.00000 0.00031 0.00031 1.89702 D30 0.91542 0.00000 0.00000 0.00015 0.00015 0.91557 D31 2.93568 0.00000 0.00000 0.00012 0.00012 2.93581 D32 -1.21579 0.00001 0.00000 0.00026 0.00026 -1.21553 D33 -0.00345 0.00000 0.00000 0.00005 0.00005 -0.00340 D34 3.14080 0.00000 0.00000 0.00005 0.00005 3.14086 D35 3.13598 0.00000 0.00000 -0.00003 -0.00003 3.13596 D36 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D37 0.79638 0.00001 0.00000 0.00008 0.00008 0.79647 D38 -1.18375 -0.00001 0.00000 -0.00020 -0.00020 -1.18395 D39 2.96138 0.00000 0.00000 -0.00006 -0.00006 2.96132 D40 0.98125 -0.00001 0.00000 -0.00034 -0.00034 0.98091 D41 -1.32381 0.00000 0.00000 -0.00014 -0.00014 -1.32394 D42 2.97925 -0.00001 0.00000 -0.00042 -0.00042 2.97883 D43 0.84739 0.00000 0.00000 0.00018 0.00018 0.84757 D44 2.96278 0.00000 0.00000 0.00009 0.00009 2.96287 D45 -1.30940 0.00000 0.00000 0.00012 0.00012 -1.30928 D46 -1.06420 -0.00002 0.00000 -0.00034 -0.00034 -1.06454 D47 0.88471 -0.00001 0.00000 -0.00035 -0.00035 0.88435 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-2.957139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4272 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.076 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8168 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5658 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2034 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8626 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9236 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.767 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6806 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6612 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5117 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7177 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1135 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1686 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9561 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6921 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6295 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6072 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2085 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4198 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8355 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6879 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.5087 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1868 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.379 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.8408 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8005 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2125 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5858 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.7833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8689 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1098 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7711 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0765 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8607 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8294 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3101 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0854 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3732 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8854 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2294 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9937 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7676 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9555 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1912 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0475 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1856 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6906 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2835 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2178 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4651 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.6732 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4494 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2022 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6596 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1977 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9548 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6787 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1688 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6294 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8237 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6748 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2217 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8485 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.6984 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5517 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.755 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0232 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9742 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:15:34 2017.