Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06936 0.60694 0. C 0.20377 0.04835 0.12146 C 1.32326 0.87297 0.32614 C 1.14919 2.26944 0.38622 C -0.13176 2.82244 0.26084 C -1.24012 1.99387 0.07615 H 2.89803 0.19872 1.60237 H -1.93292 -0.03901 -0.15328 H 0.32716 -1.03152 0.06514 C 2.66619 0.27169 0.5163 C 2.35517 3.15291 0.53441 H -0.26432 3.90293 0.3053 H -2.23488 2.42634 -0.01401 H 2.1626 4.20882 0.25622 H 2.7824 3.12148 1.55517 H 2.71814 -0.7693 0.14669 O 3.3467 2.74904 -0.41778 S 4.01593 1.21289 -0.31025 O 3.5304 0.38795 -1.4192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,16) 1.1059 estimate D2E/DX2 ! ! R15 R(10,18) 1.8414 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,15) 1.107 estimate D2E/DX2 ! ! R18 R(11,17) 1.4328 estimate D2E/DX2 ! ! R19 R(17,18) 1.679 estimate D2E/DX2 ! ! R20 R(18,19) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2146 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8764 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.909 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2984 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7394 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9604 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3068 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.125 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5437 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.037 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2117 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7127 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2323 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9404 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8272 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9004 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.051 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0477 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.8888 estimate D2E/DX2 ! ! A20 A(3,10,16) 112.4068 estimate D2E/DX2 ! ! A21 A(3,10,18) 113.5027 estimate D2E/DX2 ! ! A22 A(7,10,16) 104.7533 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.5933 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.2591 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3198 estimate D2E/DX2 ! ! A26 A(4,11,15) 112.586 estimate D2E/DX2 ! ! A27 A(4,11,17) 108.9174 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.991 estimate D2E/DX2 ! ! A29 A(14,11,17) 102.8195 estimate D2E/DX2 ! ! A30 A(15,11,17) 109.738 estimate D2E/DX2 ! ! A31 A(11,17,18) 119.416 estimate D2E/DX2 ! ! A32 A(10,18,17) 101.7843 estimate D2E/DX2 ! ! A33 A(10,18,19) 78.99 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.5488 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2414 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7497 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6795 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1712 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6415 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6973 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4377 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2236 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9924 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2193 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5004 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2879 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8695 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.8875 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3346 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.9084 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -96.9803 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 19.2568 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 141.2119 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 81.209 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -162.5538 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -40.5987 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0035 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8624 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7264 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.1396 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 161.8631 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -73.8649 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 48.0877 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -15.8784 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 108.3936 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -129.6538 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7625 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5763 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1036 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5577 estimate D2E/DX2 ! ! D37 D(3,10,18,17) 23.824 estimate D2E/DX2 ! ! D38 D(3,10,18,19) -84.0926 estimate D2E/DX2 ! ! D39 D(7,10,18,17) -98.7028 estimate D2E/DX2 ! ! D40 D(7,10,18,19) 153.3806 estimate D2E/DX2 ! ! D41 D(16,10,18,17) 148.5998 estimate D2E/DX2 ! ! D42 D(16,10,18,19) 40.6832 estimate D2E/DX2 ! ! D43 D(4,11,17,18) -63.2427 estimate D2E/DX2 ! ! D44 D(14,11,17,18) 176.2831 estimate D2E/DX2 ! ! D45 D(15,11,17,18) 60.4204 estimate D2E/DX2 ! ! D46 D(11,17,18,10) 26.7032 estimate D2E/DX2 ! ! D47 D(11,17,18,19) 109.0632 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 -1.069364 0.606936 0.000000 2 6 0 0.203766 0.048354 0.121462 3 6 0 1.323261 0.872974 0.326139 4 6 0 1.149192 2.269439 0.386218 5 6 0 -0.131760 2.822438 0.260842 6 6 0 -1.240124 1.993871 0.076149 7 1 0 2.898027 0.198724 1.602372 8 1 0 -1.932923 -0.039012 -0.153276 9 1 0 0.327160 -1.031525 0.065136 10 6 0 2.666194 0.271685 0.516295 11 6 0 2.355175 3.152912 0.534412 12 1 0 -0.264316 3.902931 0.305301 13 1 0 -2.234883 2.426335 -0.014007 14 1 0 2.162602 4.208824 0.256217 15 1 0 2.782399 3.121478 1.555169 16 1 0 2.718137 -0.769300 0.146692 17 8 0 3.346703 2.749040 -0.417784 18 16 0 4.015931 1.212889 -0.310245 19 8 0 3.530396 0.387954 -1.419199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429361 1.405404 0.000000 4 C 2.799120 2.428404 1.408554 0.000000 5 C 2.419832 2.797775 2.433467 1.400844 0.000000 6 C 1.399481 2.423202 2.808887 2.425059 1.396104 7 H 4.298189 3.078108 2.136182 2.970743 4.226486 8 H 1.089255 2.156050 3.415303 3.888371 3.406402 9 H 2.153852 1.088365 2.165053 3.416898 3.886121 10 C 3.785941 2.503861 1.483636 2.511819 3.794752 11 C 4.300588 3.799654 2.511243 1.502292 2.523668 12 H 3.406596 3.887243 3.420742 2.161677 1.089501 13 H 2.160751 3.408835 3.897309 3.411270 2.157676 14 H 4.846117 4.600512 3.440534 2.192057 2.680706 15 H 4.855672 4.260159 2.948791 2.181692 3.202660 16 H 4.032457 2.644098 2.162162 3.428250 4.586450 17 O 4.925931 4.178821 2.857860 2.388617 3.544803 18 S 5.130658 4.009378 2.787651 3.133616 4.485547 19 O 4.818700 3.681770 2.855327 3.531239 4.707509 6 7 8 9 10 6 C 0.000000 7 H 4.761954 0.000000 8 H 2.159912 5.145571 0.000000 9 H 3.407275 3.238204 2.478056 0.000000 10 C 4.291733 1.112939 4.657975 2.715323 0.000000 11 C 3.805201 3.187860 5.389720 4.673604 2.898022 12 H 2.156205 5.040234 4.305050 4.975578 4.671012 13 H 1.088439 5.824234 2.487672 4.304315 5.379990 14 H 4.064109 4.293470 5.914822 5.555773 3.977727 15 H 4.431669 2.925421 5.928047 5.049340 3.035471 16 H 4.827828 1.757394 4.717591 2.406696 1.105873 17 O 4.674744 3.284273 5.976424 4.862461 2.733658 18 S 5.327790 2.436461 6.081181 4.334205 1.841419 19 O 5.250990 3.092829 5.624297 3.805114 2.122852 11 12 13 14 15 11 C 0.000000 12 H 2.734365 0.000000 13 H 4.679456 2.483028 0.000000 14 H 1.108795 2.446612 4.752701 0.000000 15 H 1.107002 3.384570 5.302703 1.803814 0.000000 16 H 3.958006 5.545262 5.896636 5.010223 4.138368 17 O 1.432801 3.859245 5.605468 1.996833 2.085592 18 S 2.689841 5.092714 6.374393 3.568100 2.940082 19 O 3.583676 5.452413 6.274393 4.390550 4.108347 16 17 18 19 16 H 0.000000 17 O 3.618348 0.000000 18 S 2.412910 1.679045 0.000000 19 O 2.109743 2.571245 1.464937 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 -2.795512 -1.022095 -0.183709 2 6 0 -1.523536 -1.477276 0.166311 3 6 0 -0.477358 -0.563455 0.379859 4 6 0 -0.721110 0.814176 0.216334 5 6 0 -2.000093 1.262806 -0.137644 6 6 0 -3.037566 0.348543 -0.329678 7 1 0 0.953949 -0.954580 1.916626 8 1 0 -3.602645 -1.736102 -0.342483 9 1 0 -1.344918 -2.544660 0.281750 10 6 0 0.857126 -1.046972 0.811763 11 6 0 0.415183 1.783819 0.376055 12 1 0 -2.186330 2.328581 -0.265909 13 1 0 -4.031838 0.700916 -0.597924 14 1 0 0.211069 2.776983 -0.072709 15 1 0 0.711949 1.920545 1.433736 16 1 0 1.002462 -2.123651 0.605385 17 8 0 1.535725 1.315629 -0.384274 18 16 0 2.255546 -0.145755 0.022426 19 8 0 1.951122 -1.144783 -1.004856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0750188 0.7907789 0.6285703 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6233174005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339704044210E-01 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17152 -1.10012 -1.07103 -0.98630 -0.97567 Alpha occ. eigenvalues -- -0.90139 -0.86407 -0.80081 -0.77787 -0.71214 Alpha occ. eigenvalues -- -0.64714 -0.61760 -0.60177 -0.57754 -0.55693 Alpha occ. eigenvalues -- -0.54603 -0.52685 -0.51879 -0.50565 -0.48253 Alpha occ. eigenvalues -- -0.46931 -0.45928 -0.44860 -0.43615 -0.39908 Alpha occ. eigenvalues -- -0.38524 -0.35456 -0.34835 -0.32187 Alpha virt. eigenvalues -- -0.00191 0.00701 0.01326 0.02391 0.05308 Alpha virt. eigenvalues -- 0.09427 0.11331 0.13000 0.14363 0.16643 Alpha virt. eigenvalues -- 0.17424 0.18023 0.18082 0.18343 0.18982 Alpha virt. eigenvalues -- 0.19320 0.19695 0.20254 0.20674 0.21027 Alpha virt. eigenvalues -- 0.21521 0.22025 0.22544 0.22844 0.22926 Alpha virt. eigenvalues -- 0.23244 0.23978 0.26625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.105052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.869772 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124398 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116903 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177531 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.845556 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856194 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843292 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547409 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.992467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856161 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.851071 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.884783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.789879 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585941 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.778936 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.726986 Mulliken charges: 1 1 C -0.105052 2 C -0.201441 3 C 0.130228 4 C -0.124398 5 C -0.116903 6 C -0.177531 7 H 0.154444 8 H 0.143806 9 H 0.156708 10 C -0.547409 11 C 0.007533 12 H 0.143839 13 H 0.148929 14 H 0.153773 15 H 0.115217 16 H 0.210121 17 O -0.585941 18 S 1.221064 19 O -0.726986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038754 2 C -0.044734 3 C 0.130228 4 C -0.124398 5 C 0.026935 6 C -0.028602 10 C -0.182844 11 C 0.276523 17 O -0.585941 18 S 1.221064 19 O -0.726986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1029 Y= 1.4654 Z= 4.7309 Tot= 4.9537 N-N= 3.456233174005D+02 E-N=-6.197451240756D+02 KE=-3.444100814239D+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 0.000226317 -0.000024835 0.000181986 2 6 -0.000659417 -0.000018087 0.000984365 3 6 -0.000234680 0.000512643 -0.000435848 4 6 -0.001211098 0.000888165 0.001369387 5 6 0.000080367 0.000263714 0.000062553 6 6 -0.000277807 0.000508960 0.000235057 7 1 -0.004416316 -0.002320916 0.001075113 8 1 0.000128394 0.000053125 -0.000188004 9 1 0.000451670 -0.000068802 -0.000848427 10 6 -0.006630586 0.007171908 0.073751489 11 6 -0.003183557 -0.005034656 -0.002726714 12 1 -0.000025797 -0.000324575 -0.000230014 13 1 0.000292155 -0.000106677 -0.000135437 14 1 0.000224045 -0.000150504 -0.000860879 15 1 -0.000151304 -0.000139676 -0.000970641 16 1 -0.000987660 -0.002389339 -0.002854700 17 8 0.010920284 0.012036816 0.005339011 18 16 -0.034800634 -0.015721038 -0.007650779 19 8 0.040255623 0.004863774 -0.066097518 ------------------------------------------------------------------- Cartesian Forces: Max 0.073751489 RMS 0.015361493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107720349 RMS 0.015454359 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 --- 0.00759 0.01291 0.01451 0.01657 0.02071 Eigenvalues --- 0.02087 0.02104 0.02117 0.02118 0.02127 Eigenvalues --- 0.02131 0.04196 0.06449 0.06728 0.07325 Eigenvalues --- 0.07600 0.10184 0.11065 0.11702 0.11791 Eigenvalues --- 0.14377 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18481 0.21999 0.22306 0.22796 0.23273 Eigenvalues --- 0.23883 0.24635 0.31289 0.32291 0.32728 Eigenvalues --- 0.32920 0.32990 0.33041 0.34870 0.34899 Eigenvalues --- 0.34994 0.35002 0.36775 0.39009 0.40365 Eigenvalues --- 0.41501 0.44320 0.45290 0.45847 0.46186 Eigenvalues --- 0.89567 RFO step: Lambda=-9.47915963D-02 EMin= 7.58845151D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06131208 RMS(Int)= 0.01015851 Iteration 2 RMS(Cart)= 0.01667526 RMS(Int)= 0.00121579 Iteration 3 RMS(Cart)= 0.00051099 RMS(Int)= 0.00111371 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00111371 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00027 0.00000 0.00005 0.00009 2.63734 R2 2.64464 0.00018 0.00000 0.00026 0.00035 2.64498 R3 2.05839 -0.00011 0.00000 -0.00015 -0.00015 2.05824 R4 2.65583 0.00031 0.00000 0.00004 -0.00001 2.65582 R5 2.05671 0.00016 0.00000 0.00023 0.00023 2.05695 R6 2.66178 -0.00235 0.00000 -0.00074 -0.00053 2.66125 R7 2.80367 0.00531 0.00000 0.00351 0.00356 2.80723 R8 2.64721 -0.00051 0.00000 -0.00032 -0.00036 2.64686 R9 2.83892 -0.00651 0.00000 -0.00311 -0.00290 2.83602 R10 2.63825 -0.00066 0.00000 -0.00045 -0.00040 2.63786 R11 2.05886 -0.00033 0.00000 -0.00047 -0.00047 2.05839 R12 2.05685 -0.00030 0.00000 -0.00043 -0.00043 2.05642 R13 2.10315 0.00028 0.00000 0.00043 0.00043 2.10358 R14 2.08980 0.00316 0.00000 0.00473 0.00473 2.09453 R15 3.47978 0.04029 0.00000 0.07483 0.07491 3.55469 R16 2.09532 0.00003 0.00000 0.00005 0.00005 2.09537 R17 2.09193 -0.00095 0.00000 -0.00143 -0.00143 2.09050 R18 2.70760 0.00311 0.00000 0.00328 0.00288 2.71049 R19 3.17293 0.00397 0.00000 0.00499 0.00474 3.17767 R20 2.76833 0.03395 0.00000 0.02186 0.02186 2.79019 A1 2.09814 0.00035 0.00000 0.00053 0.00056 2.09871 A2 2.09224 -0.00021 0.00000 -0.00034 -0.00036 2.09188 A3 2.09281 -0.00014 0.00000 -0.00018 -0.00020 2.09260 A4 2.09960 0.00053 0.00000 0.00026 0.00015 2.09976 A5 2.08985 0.00007 0.00000 0.00072 0.00076 2.09061 A6 2.09370 -0.00060 0.00000 -0.00095 -0.00090 2.09280 A7 2.08230 -0.00219 0.00000 -0.00156 -0.00147 2.08083 A8 2.09658 -0.00245 0.00000 -0.00142 -0.00096 2.09562 A9 2.10388 0.00467 0.00000 0.00308 0.00251 2.10640 A10 2.09504 0.00294 0.00000 0.00197 0.00196 2.09700 A11 2.08064 -0.00603 0.00000 -0.00328 -0.00362 2.07702 A12 2.10683 0.00317 0.00000 0.00165 0.00196 2.10879 A13 2.09845 -0.00096 0.00000 -0.00071 -0.00078 2.09767 A14 2.09335 0.00058 0.00000 0.00059 0.00063 2.09398 A15 2.09138 0.00039 0.00000 0.00012 0.00015 2.09153 A16 2.09266 -0.00067 0.00000 -0.00051 -0.00045 2.09220 A17 2.09529 0.00034 0.00000 0.00026 0.00023 2.09552 A18 2.09523 0.00033 0.00000 0.00025 0.00022 2.09545 A19 1.91792 0.00345 0.00000 0.00676 0.00632 1.92424 A20 1.96187 -0.00506 0.00000 -0.01083 -0.01042 1.95145 A21 1.98100 -0.00421 0.00000 -0.01679 -0.01700 1.96400 A22 1.82829 -0.00030 0.00000 0.00076 0.00075 1.82904 A23 1.89531 0.00680 0.00000 0.02502 0.02545 1.92076 A24 1.87202 -0.00007 0.00000 -0.00248 -0.00308 1.86894 A25 1.97780 0.00450 0.00000 0.00769 0.00798 1.98579 A26 1.96500 -0.01193 0.00000 -0.01981 -0.01979 1.94521 A27 1.90097 0.01845 0.00000 0.03211 0.03140 1.93237 A28 1.90225 0.00169 0.00000 0.00034 0.00025 1.90251 A29 1.79454 -0.00858 0.00000 -0.01323 -0.01335 1.78119 A30 1.91529 -0.00379 0.00000 -0.00643 -0.00596 1.90933 A31 2.08420 0.00449 0.00000 0.00407 0.00385 2.08805 A32 1.77647 -0.00577 0.00000 0.00247 0.00075 1.77722 A33 1.37864 0.10772 0.00000 0.28317 0.28184 1.66048 A34 1.91199 -0.00276 0.00000 0.01060 0.00171 1.91370 D1 0.00421 -0.00014 0.00000 -0.00078 -0.00085 0.00336 D2 3.13722 0.00037 0.00000 0.00215 0.00212 3.13934 D3 -3.13600 -0.00020 0.00000 -0.00134 -0.00138 -3.13738 D4 -0.00299 0.00030 0.00000 0.00160 0.00159 -0.00140 D5 0.01120 0.00020 0.00000 0.00077 0.00074 0.01193 D6 -3.13631 0.00015 0.00000 0.00041 0.00044 -3.13587 D7 -3.13178 0.00026 0.00000 0.00132 0.00127 -3.13051 D8 0.00390 0.00021 0.00000 0.00096 0.00097 0.00487 D9 -0.01732 -0.00043 0.00000 -0.00134 -0.00119 -0.01851 D10 3.09306 0.00052 0.00000 0.00219 0.00208 3.09515 D11 3.13287 -0.00094 0.00000 -0.00428 -0.00418 3.12870 D12 -0.03993 0.00001 0.00000 -0.00076 -0.00090 -0.04083 D13 0.01518 0.00098 0.00000 0.00350 0.00340 0.01857 D14 -3.08727 -0.00160 0.00000 -0.00638 -0.00667 -3.09394 D15 -3.09507 0.00015 0.00000 0.00005 0.00016 -3.09491 D16 0.08567 -0.00242 0.00000 -0.00983 -0.00991 0.07576 D17 -1.69263 0.00286 0.00000 0.00645 0.00618 -1.68645 D18 0.33610 0.00162 0.00000 0.00513 0.00478 0.34088 D19 2.46461 -0.00556 0.00000 -0.01921 -0.01947 2.44515 D20 1.41737 0.00369 0.00000 0.00993 0.00943 1.42680 D21 -2.83710 0.00245 0.00000 0.00861 0.00804 -2.82906 D22 -0.70858 -0.00472 0.00000 -0.01573 -0.01621 -0.72479 D23 0.00006 -0.00094 0.00000 -0.00356 -0.00355 -0.00349 D24 -3.13919 -0.00079 0.00000 -0.00295 -0.00299 3.14101 D25 3.10191 0.00147 0.00000 0.00636 0.00658 3.10849 D26 -0.03734 0.00161 0.00000 0.00697 0.00714 -0.03020 D27 2.82504 0.00633 0.00000 0.02141 0.02162 2.84667 D28 -1.28919 0.00258 0.00000 0.01204 0.01240 -1.27678 D29 0.83929 0.00284 0.00000 0.01333 0.01345 0.85274 D30 -0.27713 0.00374 0.00000 0.01146 0.01148 -0.26564 D31 1.89183 0.00000 0.00000 0.00208 0.00227 1.89409 D32 -2.26289 0.00025 0.00000 0.00338 0.00331 -2.25957 D33 -0.01331 0.00034 0.00000 0.00141 0.00147 -0.01184 D34 3.13420 0.00039 0.00000 0.00177 0.00177 3.13597 D35 3.12595 0.00019 0.00000 0.00080 0.00091 3.12685 D36 -0.00973 0.00025 0.00000 0.00117 0.00121 -0.00853 D37 0.41581 0.01768 0.00000 0.05663 0.05805 0.47385 D38 -1.46769 0.00289 0.00000 0.00176 -0.00152 -1.46921 D39 -1.72269 0.01113 0.00000 0.04104 0.04301 -1.67968 D40 2.67700 -0.00366 0.00000 -0.01382 -0.01656 2.66044 D41 2.59356 0.00827 0.00000 0.02944 0.03137 2.62492 D42 0.71006 -0.00652 0.00000 -0.02542 -0.02820 0.68186 D43 -1.10379 0.01743 0.00000 0.05229 0.05272 -1.05107 D44 3.07672 0.00820 0.00000 0.03549 0.03594 3.11266 D45 1.05453 0.01226 0.00000 0.04459 0.04479 1.09933 D46 0.46606 -0.03316 0.00000 -0.08696 -0.08739 0.37867 D47 1.90351 0.08013 0.00000 0.21960 0.21873 2.12224 Item Value Threshold Converged? Maximum Force 0.107720 0.000450 NO RMS Force 0.015454 0.000300 NO Maximum Displacement 0.504632 0.001800 NO RMS Displacement 0.075634 0.001200 NO Predicted change in Energy=-4.877441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090953 0.610007 0.022687 2 6 0 0.177702 0.044275 0.157650 3 6 0 1.302739 0.863892 0.351718 4 6 0 1.137193 2.261991 0.385673 5 6 0 -0.139067 2.822779 0.249613 6 6 0 -1.252659 1.999293 0.075531 7 1 0 2.874992 0.186845 1.640246 8 1 0 -1.958315 -0.032341 -0.123502 9 1 0 0.294504 -1.037183 0.117479 10 6 0 2.642092 0.253910 0.553784 11 6 0 2.349236 3.134958 0.531133 12 1 0 -0.263940 3.904506 0.276838 13 1 0 -2.243921 2.436964 -0.024716 14 1 0 2.172790 4.194409 0.255605 15 1 0 2.757074 3.093043 1.558602 16 1 0 2.676601 -0.793101 0.191735 17 8 0 3.367821 2.748456 -0.401817 18 16 0 4.004245 1.193178 -0.341036 19 8 0 3.797436 0.521073 -1.639331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395619 0.000000 3 C 2.429502 1.405398 0.000000 4 C 2.797399 2.427114 1.408275 0.000000 5 C 2.419492 2.798014 2.434434 1.400655 0.000000 6 C 1.399664 2.423793 2.809889 2.424168 1.395894 7 H 4.303984 3.081199 2.142586 2.983308 4.238698 8 H 1.089174 2.155803 3.415193 3.886565 3.405964 9 H 2.154463 1.088488 2.164599 3.415640 3.886483 10 C 3.787412 2.504812 1.485522 2.515029 3.798217 11 C 4.297533 3.795704 2.507007 1.500759 2.523561 12 H 3.406211 3.887241 3.421319 2.161684 1.089252 13 H 2.160869 3.409176 3.898084 3.410420 2.157433 14 H 4.853268 4.605821 3.443627 2.196274 2.688138 15 H 4.830302 4.232117 2.922460 2.165739 3.189691 16 H 4.023897 2.635688 2.158406 3.426510 4.583222 17 O 4.963248 4.219295 2.895507 2.415055 3.567653 18 S 5.141345 4.026300 2.808286 3.144910 4.491270 19 O 5.163967 4.069268 3.210189 3.769394 4.935789 6 7 8 9 10 6 C 0.000000 7 H 4.771876 0.000000 8 H 2.159885 5.149729 0.000000 9 H 3.408175 3.236662 2.478503 0.000000 10 C 4.294668 1.113166 4.658798 2.714488 0.000000 11 C 3.804071 3.193418 5.386588 4.669024 2.895983 12 H 2.155905 5.052998 4.304642 4.975696 4.674246 13 H 1.088212 5.834244 2.487729 4.305057 5.382705 14 H 4.072427 4.297777 5.922429 5.560269 3.979534 15 H 4.412907 2.909735 5.901897 5.019945 3.013894 16 H 4.821830 1.760067 4.707502 2.395720 1.108378 17 O 4.705097 3.312816 6.014817 4.903672 2.768143 18 S 5.334640 2.492669 6.091087 4.352806 1.881061 19 O 5.534378 3.423190 5.977681 4.217235 2.493180 11 12 13 14 15 11 C 0.000000 12 H 2.735976 0.000000 13 H 4.679023 2.482929 0.000000 14 H 1.108822 2.454006 4.761778 0.000000 15 H 1.106246 3.380520 5.286519 1.803385 0.000000 16 H 3.956261 5.542701 5.889966 5.013298 4.120305 17 O 1.434327 3.871268 5.633017 1.987734 2.082065 18 S 2.696339 5.094161 6.378608 3.566175 2.962018 19 O 3.693317 5.622642 6.540307 4.441133 4.233693 16 17 18 19 16 H 0.000000 17 O 3.656872 0.000000 18 S 2.447813 1.681553 0.000000 19 O 2.517166 2.584037 1.476504 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 -2.827285 -1.028324 -0.224388 2 6 0 -1.568885 -1.486982 0.167805 3 6 0 -0.523845 -0.577067 0.402517 4 6 0 -0.755672 0.799346 0.215482 5 6 0 -2.021195 1.252471 -0.178173 6 6 0 -3.057750 0.342129 -0.391131 7 1 0 0.866656 -0.973023 1.983783 8 1 0 -3.633014 -1.739718 -0.400510 9 1 0 -1.398592 -2.554244 0.297257 10 6 0 0.796332 -1.065969 0.876735 11 6 0 0.380171 1.761269 0.407426 12 1 0 -2.197533 2.317756 -0.321494 13 1 0 -4.041582 0.696875 -0.691855 14 1 0 0.199252 2.761011 -0.036725 15 1 0 0.630977 1.882708 1.478000 16 1 0 0.932002 -2.147219 0.674268 17 8 0 1.543437 1.321934 -0.307481 18 16 0 2.233261 -0.166577 0.061431 19 8 0 2.253868 -1.016951 -1.145426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498405 0.7541667 0.6139970 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 342.6752747817 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.009958 0.009884 -0.004245 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.673097962336E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-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 0.000167085 -0.000032315 0.000087683 2 6 -0.000444065 0.000028821 0.000523473 3 6 0.001511148 -0.000692179 -0.000139624 4 6 0.000846177 -0.000203255 -0.000638500 5 6 0.000162921 0.000203789 -0.000173972 6 6 -0.000103653 0.000024468 0.000239660 7 1 -0.000067417 0.001747828 -0.004517098 8 1 -0.000007467 -0.000021210 -0.000139456 9 1 0.000126579 -0.000060643 -0.000492539 10 6 0.007685486 0.007684189 0.015927869 11 6 -0.000651941 -0.003105198 -0.002099231 12 1 0.000031221 -0.000050883 -0.000239671 13 1 0.000047704 -0.000031945 -0.000111876 14 1 -0.000755269 0.000041574 -0.000611153 15 1 0.001013769 0.000341968 -0.000026598 16 1 0.000786327 0.001631425 -0.002053271 17 8 0.003317990 0.006617715 0.005468136 18 16 -0.028039003 -0.024117908 -0.011121345 19 8 0.014372410 0.009993759 0.000117512 ------------------------------------------------------------------- Cartesian Forces: Max 0.028039003 RMS 0.006361920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025022733 RMS 0.003688598 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= -3.33D-02 DEPred=-4.88D-02 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1976D+00 Trust test= 6.84D-01 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00772 0.01285 0.01449 0.01656 0.02047 Eigenvalues --- 0.02076 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04272 0.06394 0.06617 0.07315 Eigenvalues --- 0.07748 0.10023 0.11678 0.11894 0.11971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17570 Eigenvalues --- 0.19799 0.21999 0.22305 0.22785 0.23740 Eigenvalues --- 0.24624 0.31030 0.31776 0.32725 0.32832 Eigenvalues --- 0.32932 0.33040 0.34557 0.34872 0.34900 Eigenvalues --- 0.34995 0.35002 0.36950 0.39377 0.40358 Eigenvalues --- 0.41503 0.44326 0.45292 0.45847 0.46186 Eigenvalues --- 0.91900 RFO step: Lambda=-8.08921379D-03 EMin= 7.72036318D-03 Quartic linear search produced a step of 0.61173. Iteration 1 RMS(Cart)= 0.05041907 RMS(Int)= 0.00433435 Iteration 2 RMS(Cart)= 0.00379443 RMS(Int)= 0.00233748 Iteration 3 RMS(Cart)= 0.00002283 RMS(Int)= 0.00233742 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00233742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00002 0.00005 -0.00059 -0.00045 2.63689 R2 2.64498 0.00009 0.00021 0.00016 0.00058 2.64556 R3 2.05824 0.00004 -0.00009 0.00030 0.00021 2.05845 R4 2.65582 0.00023 -0.00001 0.00021 0.00008 2.65590 R5 2.05695 0.00009 0.00014 0.00021 0.00035 2.05729 R6 2.66125 -0.00105 -0.00032 -0.00196 -0.00264 2.65861 R7 2.80723 -0.00057 0.00218 -0.01523 -0.01358 2.79365 R8 2.64686 -0.00018 -0.00022 0.00014 -0.00016 2.64670 R9 2.83602 -0.00245 -0.00177 0.00218 0.00077 2.83679 R10 2.63786 -0.00002 -0.00024 0.00090 0.00079 2.63864 R11 2.05839 -0.00006 -0.00029 0.00015 -0.00014 2.05825 R12 2.05642 -0.00005 -0.00026 0.00017 -0.00009 2.05633 R13 2.10358 -0.00453 0.00026 -0.02240 -0.02214 2.08144 R14 2.09453 -0.00085 0.00290 -0.00820 -0.00531 2.08923 R15 3.55469 -0.00756 0.04583 -0.12355 -0.07703 3.47766 R16 2.09537 0.00031 0.00003 0.00145 0.00148 2.09685 R17 2.09050 0.00034 -0.00087 0.00286 0.00199 2.09249 R18 2.71049 -0.00259 0.00176 -0.01149 -0.01049 2.69999 R19 3.17767 0.00244 0.00290 0.00755 0.01061 3.18828 R20 2.79019 -0.00667 0.01337 -0.03193 -0.01856 2.77163 A1 2.09871 0.00006 0.00035 -0.00063 -0.00025 2.09846 A2 2.09188 -0.00004 -0.00022 0.00030 0.00004 2.09192 A3 2.09260 -0.00002 -0.00012 0.00033 0.00016 2.09277 A4 2.09976 0.00005 0.00009 -0.00178 -0.00205 2.09770 A5 2.09061 0.00003 0.00047 0.00077 0.00129 2.09191 A6 2.09280 -0.00008 -0.00055 0.00111 0.00062 2.09343 A7 2.08083 -0.00046 -0.00090 0.00396 0.00351 2.08433 A8 2.09562 -0.00009 -0.00059 0.00754 0.00830 2.10391 A9 2.10640 0.00055 0.00154 -0.01089 -0.01146 2.09494 A10 2.09700 0.00085 0.00120 -0.00279 -0.00157 2.09543 A11 2.07702 -0.00187 -0.00221 0.00595 0.00249 2.07951 A12 2.10879 0.00104 0.00120 -0.00262 -0.00055 2.10825 A13 2.09767 -0.00036 -0.00048 0.00039 -0.00030 2.09737 A14 2.09398 0.00019 0.00038 -0.00034 0.00015 2.09413 A15 2.09153 0.00018 0.00009 -0.00005 0.00015 2.09169 A16 2.09220 -0.00015 -0.00028 0.00089 0.00070 2.09290 A17 2.09552 0.00005 0.00014 -0.00067 -0.00057 2.09494 A18 2.09545 0.00010 0.00013 -0.00025 -0.00016 2.09528 A19 1.92424 0.00202 0.00387 0.02252 0.02604 1.95028 A20 1.95145 -0.00101 -0.00638 0.00258 -0.00379 1.94765 A21 1.96400 -0.00002 -0.01040 -0.00957 -0.02156 1.94244 A22 1.82904 0.00124 0.00046 0.02986 0.03008 1.85912 A23 1.92076 -0.00015 0.01557 -0.01434 0.00222 1.92298 A24 1.86894 -0.00210 -0.00188 -0.03004 -0.03256 1.83639 A25 1.98579 0.00103 0.00488 -0.01424 -0.00933 1.97645 A26 1.94521 -0.00208 -0.01210 0.01958 0.00838 1.95359 A27 1.93237 0.00309 0.01921 -0.00896 0.00820 1.94057 A28 1.90251 0.00043 0.00016 0.00058 0.00057 1.90307 A29 1.78119 -0.00132 -0.00817 0.00769 0.00083 1.78202 A30 1.90933 -0.00111 -0.00364 -0.00603 -0.00972 1.89961 A31 2.08805 -0.00075 0.00235 -0.00598 -0.00684 2.08120 A32 1.77722 0.00078 0.00046 0.03241 0.02584 1.80306 A33 1.66048 0.02502 0.17241 0.04450 0.21343 1.87391 A34 1.91370 -0.00162 0.00105 0.02950 0.01329 1.92699 D1 0.00336 -0.00007 -0.00052 -0.00025 -0.00070 0.00266 D2 3.13934 0.00036 0.00130 0.02168 0.02327 -3.12057 D3 -3.13738 -0.00022 -0.00085 -0.01050 -0.01143 3.13437 D4 -0.00140 0.00021 0.00097 0.01143 0.01254 0.01114 D5 0.01193 -0.00002 0.00045 -0.00077 -0.00048 0.01145 D6 -3.13587 -0.00005 0.00027 -0.00591 -0.00574 3.14157 D7 -3.13051 0.00013 0.00078 0.00949 0.01025 -3.12026 D8 0.00487 0.00010 0.00059 0.00434 0.00499 0.00986 D9 -0.01851 0.00010 -0.00073 0.00265 0.00218 -0.01633 D10 3.09515 0.00046 0.00128 0.02750 0.02937 3.12451 D11 3.12870 -0.00034 -0.00256 -0.01930 -0.02181 3.10688 D12 -0.04083 0.00002 -0.00055 0.00555 0.00538 -0.03545 D13 0.01857 -0.00002 0.00208 -0.00415 -0.00255 0.01602 D14 -3.09394 -0.00094 -0.00408 -0.02550 -0.03002 -3.12396 D15 -3.09491 -0.00037 0.00010 -0.02946 -0.02992 -3.12483 D16 0.07576 -0.00129 -0.00606 -0.05081 -0.05739 0.01837 D17 -1.68645 -0.00095 0.00378 -0.05463 -0.05165 -1.73810 D18 0.34088 0.00124 0.00293 -0.00202 0.00055 0.34143 D19 2.44515 -0.00222 -0.01191 -0.04584 -0.05804 2.38710 D20 1.42680 -0.00060 0.00577 -0.02917 -0.02405 1.40275 D21 -2.82906 0.00158 0.00492 0.02345 0.02815 -2.80091 D22 -0.72479 -0.00187 -0.00992 -0.02038 -0.03045 -0.75524 D23 -0.00349 -0.00007 -0.00217 0.00323 0.00145 -0.00205 D24 3.14101 -0.00010 -0.00183 0.00290 0.00125 -3.14093 D25 3.10849 0.00081 0.00402 0.02512 0.02942 3.13791 D26 -0.03020 0.00078 0.00437 0.02480 0.02923 -0.00097 D27 2.84667 0.00161 0.01323 0.02584 0.03832 2.88499 D28 -1.27678 0.00131 0.00759 0.03121 0.03851 -1.23827 D29 0.85274 0.00062 0.00823 0.03079 0.03771 0.89044 D30 -0.26564 0.00069 0.00703 0.00434 0.01066 -0.25498 D31 1.89409 0.00040 0.00139 0.00971 0.01085 1.90494 D32 -2.25957 -0.00030 0.00203 0.00928 0.01005 -2.24953 D33 -0.01184 0.00009 0.00090 -0.00073 0.00010 -0.01174 D34 3.13597 0.00012 0.00108 0.00441 0.00537 3.14134 D35 3.12685 0.00012 0.00055 -0.00041 0.00029 3.12715 D36 -0.00853 0.00014 0.00074 0.00474 0.00556 -0.00296 D37 0.47385 0.00559 0.03551 0.09598 0.13469 0.60855 D38 -1.46921 0.00062 -0.00093 0.04804 0.04085 -1.42837 D39 -1.67968 0.00310 0.02631 0.08418 0.11478 -1.56490 D40 2.66044 -0.00186 -0.01013 0.03624 0.02094 2.68138 D41 2.62492 0.00284 0.01919 0.07215 0.09582 2.72074 D42 0.68186 -0.00213 -0.01725 0.02421 0.00197 0.68383 D43 -1.05107 0.00551 0.03225 0.08013 0.11159 -0.93949 D44 3.11266 0.00358 0.02198 0.09672 0.11811 -3.05241 D45 1.09933 0.00420 0.02740 0.09472 0.12096 1.22029 D46 0.37867 -0.00861 -0.05346 -0.11350 -0.16830 0.21036 D47 2.12224 0.01870 0.13380 -0.04365 0.08716 2.20940 Item Value Threshold Converged? Maximum Force 0.025023 0.000450 NO RMS Force 0.003689 0.000300 NO Maximum Displacement 0.249918 0.001800 NO RMS Displacement 0.050692 0.001200 NO Predicted change in Energy=-9.077243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096774 0.607404 0.036764 2 6 0 0.165369 0.034963 0.199231 3 6 0 1.293602 0.852324 0.384369 4 6 0 1.141307 2.250934 0.384466 5 6 0 -0.128628 2.818351 0.220448 6 6 0 -1.247065 1.999178 0.053912 7 1 0 2.916252 0.228306 1.642418 8 1 0 -1.966571 -0.030980 -0.113104 9 1 0 0.278076 -1.047328 0.165258 10 6 0 2.631277 0.253735 0.578774 11 6 0 2.353826 3.118420 0.559872 12 1 0 -0.245050 3.901287 0.220093 13 1 0 -2.232857 2.442099 -0.073122 14 1 0 2.175470 4.179935 0.290420 15 1 0 2.751392 3.069700 1.592190 16 1 0 2.665634 -0.791112 0.219051 17 8 0 3.389947 2.748035 -0.351535 18 16 0 3.910441 1.143895 -0.400032 19 8 0 3.849922 0.627807 -1.771582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.427902 1.405441 0.000000 4 C 2.798409 2.428434 1.406877 0.000000 5 C 2.420606 2.798952 2.432051 1.400571 0.000000 6 C 1.399970 2.423681 2.807038 2.424246 1.396310 7 H 4.338918 3.112479 2.145944 2.970504 4.242832 8 H 1.089285 2.155706 3.414151 3.887623 3.407048 9 H 2.155194 1.088673 2.165174 3.416394 3.887406 10 C 3.783810 2.504519 1.478336 2.499314 3.784538 11 C 4.299475 3.798304 2.508001 1.501167 2.523455 12 H 3.407156 3.888103 3.419154 2.161636 1.089176 13 H 2.160756 3.408808 3.895202 3.410413 2.157668 14 H 4.851278 4.607560 3.443764 2.190749 2.677251 15 H 4.826037 4.223444 2.915603 2.172867 3.199901 16 H 4.018058 2.633271 2.147250 3.406608 4.564660 17 O 4.986355 4.249942 2.920606 2.417682 3.565456 18 S 5.054781 3.951507 2.747389 3.083679 4.416206 19 O 5.266909 4.220367 3.351612 3.823568 4.959387 6 7 8 9 10 6 C 0.000000 7 H 4.795054 0.000000 8 H 2.160353 5.195290 0.000000 9 H 3.408761 3.281648 2.479695 0.000000 10 C 4.285276 1.101452 4.658322 2.720535 0.000000 11 C 3.804617 3.137035 5.388640 4.670965 2.878152 12 H 2.156309 5.050508 4.305506 4.976491 4.659029 13 H 1.088165 5.861508 2.487695 4.305544 5.373426 14 H 4.065142 4.241700 5.920400 5.562377 3.963074 15 H 4.415878 2.846616 5.897577 5.010324 2.995180 16 H 4.808555 1.768614 4.705895 2.401869 1.105570 17 O 4.714558 3.247963 6.039210 4.935138 2.768138 18 S 5.247613 2.449146 6.000161 4.279613 1.840301 19 O 5.585012 3.561844 6.084089 4.394941 2.673798 11 12 13 14 15 11 C 0.000000 12 H 2.735413 0.000000 13 H 4.679290 2.483261 0.000000 14 H 1.109607 2.437521 4.752429 0.000000 15 H 1.107300 3.398949 5.292437 1.805245 0.000000 16 H 3.936728 5.521838 5.876584 4.995664 4.098626 17 O 1.428774 3.856158 5.638000 1.984288 2.071059 18 S 2.691322 5.025522 6.287473 3.564321 3.003509 19 O 3.725202 5.608140 6.570892 4.435454 4.299368 16 17 18 19 16 H 0.000000 17 O 3.657288 0.000000 18 S 2.382658 1.687166 0.000000 19 O 2.716337 2.592966 1.466683 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 -2.824733 -1.019228 -0.240342 2 6 0 -1.583998 -1.482929 0.198574 3 6 0 -0.536267 -0.577793 0.439929 4 6 0 -0.744038 0.795546 0.216159 5 6 0 -1.991989 1.253574 -0.224779 6 6 0 -3.033053 0.349771 -0.446158 7 1 0 0.881648 -0.922246 2.013443 8 1 0 -3.630954 -1.726149 -0.432208 9 1 0 -1.422710 -2.550549 0.337802 10 6 0 0.774731 -1.058239 0.925660 11 6 0 0.386293 1.754320 0.454083 12 1 0 -2.151318 2.316981 -0.398227 13 1 0 -4.001929 0.707789 -0.788510 14 1 0 0.211080 2.756425 0.011010 15 1 0 0.610285 1.870255 1.532275 16 1 0 0.910847 -2.137612 0.728908 17 8 0 1.572609 1.331674 -0.220765 18 16 0 2.159682 -0.227919 0.042946 19 8 0 2.346949 -0.926463 -1.233034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0224565 0.7538005 0.6203548 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 342.4350602695 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006034 0.003672 0.001636 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727955677028E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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 -0.000011089 0.000142024 -0.000300379 2 6 -0.000059319 0.000242716 -0.001206091 3 6 -0.004829050 0.000100073 0.000120590 4 6 -0.000432672 0.001141996 0.002384469 5 6 -0.000481769 -0.000042615 -0.000148347 6 6 0.000323182 -0.000022921 -0.000131240 7 1 0.001178939 0.001376905 0.000445986 8 1 -0.000098899 0.000003043 0.000313371 9 1 -0.000098631 0.000039967 0.000619180 10 6 0.002614438 0.000793211 -0.004794629 11 6 -0.002564810 0.000290331 -0.002311536 12 1 -0.000008632 0.000093902 -0.000212649 13 1 -0.000087517 0.000037816 0.000064006 14 1 -0.000651485 0.000506033 0.000224042 15 1 0.000027104 -0.000046316 -0.000067419 16 1 -0.001004365 -0.003666149 0.001844736 17 8 0.000369007 0.001284330 0.002813513 18 16 0.009067473 -0.005802056 -0.007381194 19 8 -0.003251905 0.003527709 0.007723591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067473 RMS 0.002514418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008329747 RMS 0.001456469 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 DE= -5.49D-03 DEPred=-9.08D-04 R= 6.04D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.4853D-01 1.3389D+00 Trust test= 6.04D+00 RLast= 4.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01278 0.01445 0.01655 0.01927 Eigenvalues --- 0.02079 0.02089 0.02104 0.02117 0.02119 Eigenvalues --- 0.02130 0.04452 0.06215 0.06718 0.07225 Eigenvalues --- 0.07510 0.09865 0.11553 0.11735 0.11997 Eigenvalues --- 0.13756 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.19917 0.22000 0.22184 0.22724 0.23570 Eigenvalues --- 0.24636 0.28046 0.31067 0.32575 0.32733 Eigenvalues --- 0.32927 0.33044 0.33617 0.34871 0.34899 Eigenvalues --- 0.34994 0.35002 0.36855 0.39462 0.40388 Eigenvalues --- 0.41507 0.44313 0.45291 0.45849 0.46186 Eigenvalues --- 0.92014 RFO step: Lambda=-1.24357940D-03 EMin= 7.60018926D-03 Quartic linear search produced a step of -0.10910. Iteration 1 RMS(Cart)= 0.02669440 RMS(Int)= 0.00079978 Iteration 2 RMS(Cart)= 0.00077055 RMS(Int)= 0.00018637 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 0.00016 0.00005 0.00032 0.00039 2.63728 R2 2.64556 -0.00009 -0.00006 0.00014 0.00011 2.64567 R3 2.05845 0.00003 -0.00002 0.00011 0.00008 2.05853 R4 2.65590 0.00013 -0.00001 0.00012 0.00011 2.65600 R5 2.05729 -0.00007 -0.00004 -0.00012 -0.00015 2.05714 R6 2.65861 0.00061 0.00029 -0.00003 0.00036 2.65897 R7 2.79365 0.00547 0.00148 0.01125 0.01291 2.80656 R8 2.64670 0.00030 0.00002 0.00048 0.00047 2.64717 R9 2.83679 -0.00047 -0.00008 -0.00085 -0.00099 2.83581 R10 2.63864 -0.00028 -0.00009 -0.00030 -0.00038 2.63826 R11 2.05825 0.00009 0.00002 0.00020 0.00021 2.05846 R12 2.05633 0.00009 0.00001 0.00019 0.00020 2.05653 R13 2.08144 0.00070 0.00242 -0.00097 0.00144 2.08289 R14 2.08923 0.00283 0.00058 0.00705 0.00763 2.09686 R15 3.47766 0.00176 0.00840 -0.00234 0.00602 3.48368 R16 2.09685 0.00053 -0.00016 0.00163 0.00147 2.09832 R17 2.09249 -0.00005 -0.00022 0.00006 -0.00016 2.09233 R18 2.69999 0.00138 0.00114 0.00398 0.00510 2.70509 R19 3.18828 0.00354 -0.00116 0.01055 0.00926 3.19754 R20 2.77163 -0.00833 0.00202 -0.00961 -0.00759 2.76404 A1 2.09846 0.00013 0.00003 0.00044 0.00049 2.09895 A2 2.09192 -0.00002 0.00000 0.00001 -0.00001 2.09191 A3 2.09277 -0.00011 -0.00002 -0.00042 -0.00045 2.09232 A4 2.09770 0.00012 0.00022 -0.00063 -0.00043 2.09727 A5 2.09191 -0.00007 -0.00014 0.00042 0.00028 2.09218 A6 2.09343 -0.00005 -0.00007 0.00034 0.00027 2.09370 A7 2.08433 -0.00043 -0.00038 0.00006 -0.00038 2.08395 A8 2.10391 0.00071 -0.00091 0.00670 0.00583 2.10974 A9 2.09494 -0.00027 0.00125 -0.00676 -0.00545 2.08949 A10 2.09543 0.00021 0.00017 0.00083 0.00103 2.09646 A11 2.07951 -0.00051 -0.00027 -0.00381 -0.00423 2.07527 A12 2.10825 0.00030 0.00006 0.00298 0.00320 2.11145 A13 2.09737 -0.00009 0.00003 -0.00095 -0.00097 2.09640 A14 2.09413 0.00007 -0.00002 0.00064 0.00065 2.09478 A15 2.09169 0.00002 -0.00002 0.00031 0.00032 2.09201 A16 2.09290 0.00007 -0.00008 0.00045 0.00037 2.09327 A17 2.09494 -0.00003 0.00006 -0.00020 -0.00015 2.09480 A18 2.09528 -0.00004 0.00002 -0.00018 -0.00017 2.09511 A19 1.95028 -0.00009 -0.00284 -0.00328 -0.00620 1.94409 A20 1.94765 -0.00129 0.00041 0.00205 0.00239 1.95005 A21 1.94244 0.00223 0.00235 0.00212 0.00435 1.94680 A22 1.85912 -0.00023 -0.00328 -0.00223 -0.00538 1.85374 A23 1.92298 -0.00227 -0.00024 -0.01793 -0.01815 1.90482 A24 1.83639 0.00160 0.00355 0.02010 0.02361 1.86000 A25 1.97645 -0.00068 0.00102 -0.00153 -0.00033 1.97612 A26 1.95359 -0.00034 -0.00091 -0.00689 -0.00797 1.94562 A27 1.94057 0.00133 -0.00089 0.01290 0.01185 1.95242 A28 1.90307 0.00011 -0.00006 -0.00184 -0.00192 1.90115 A29 1.78202 0.00084 -0.00009 0.00492 0.00472 1.78675 A30 1.89961 -0.00121 0.00106 -0.00687 -0.00562 1.89399 A31 2.08120 0.00223 0.00075 0.01732 0.01786 2.09906 A32 1.80306 -0.00290 -0.00282 -0.01585 -0.01873 1.78432 A33 1.87391 -0.00220 -0.02328 0.01891 -0.00439 1.86951 A34 1.92699 -0.00042 -0.00145 -0.01604 -0.01635 1.91064 D1 0.00266 0.00014 0.00008 0.00311 0.00316 0.00582 D2 -3.12057 0.00000 -0.00254 -0.00463 -0.00721 -3.12778 D3 3.13437 0.00016 0.00125 0.00673 0.00798 -3.14083 D4 0.01114 0.00002 -0.00137 -0.00101 -0.00239 0.00875 D5 0.01145 -0.00028 0.00005 -0.00741 -0.00735 0.00411 D6 3.14157 -0.00007 0.00063 -0.00078 -0.00014 3.14143 D7 -3.12026 -0.00031 -0.00112 -0.01104 -0.01217 -3.13243 D8 0.00986 -0.00009 -0.00054 -0.00441 -0.00496 0.00490 D9 -0.01633 0.00032 -0.00024 0.00743 0.00719 -0.00915 D10 3.12451 0.00054 -0.00320 0.01038 0.00709 3.13161 D11 3.10688 0.00046 0.00238 0.01518 0.01757 3.12445 D12 -0.03545 0.00067 -0.00059 0.01813 0.01747 -0.01798 D13 0.01602 -0.00063 0.00028 -0.01370 -0.01338 0.00264 D14 -3.12396 -0.00052 0.00328 -0.01671 -0.01345 -3.13741 D15 -3.12483 -0.00084 0.00326 -0.01664 -0.01329 -3.13812 D16 0.01837 -0.00073 0.00626 -0.01965 -0.01336 0.00501 D17 -1.73810 -0.00077 0.00563 -0.04633 -0.04067 -1.77877 D18 0.34143 -0.00200 -0.00006 -0.04998 -0.05005 0.29139 D19 2.38710 0.00061 0.00633 -0.02213 -0.01582 2.37129 D20 1.40275 -0.00056 0.00262 -0.04335 -0.04076 1.36198 D21 -2.80091 -0.00179 -0.00307 -0.04701 -0.05014 -2.85105 D22 -0.75524 0.00083 0.00332 -0.01916 -0.01591 -0.77115 D23 -0.00205 0.00048 -0.00016 0.00949 0.00929 0.00724 D24 -3.14093 0.00030 -0.00014 0.00732 0.00716 -3.13377 D25 3.13791 0.00036 -0.00321 0.01255 0.00935 -3.13593 D26 -0.00097 0.00018 -0.00319 0.01038 0.00722 0.00625 D27 2.88499 0.00007 -0.00418 0.01146 0.00741 2.89240 D28 -1.23827 -0.00058 -0.00420 0.00242 -0.00160 -1.23987 D29 0.89044 -0.00143 -0.00411 -0.00209 -0.00607 0.88437 D30 -0.25498 0.00018 -0.00116 0.00843 0.00734 -0.24764 D31 1.90494 -0.00046 -0.00118 -0.00062 -0.00166 1.90328 D32 -2.24953 -0.00131 -0.00110 -0.00512 -0.00614 -2.25566 D33 -0.01174 -0.00003 -0.00001 0.00110 0.00111 -0.01063 D34 3.14134 -0.00024 -0.00059 -0.00553 -0.00610 3.13524 D35 3.12715 0.00016 -0.00003 0.00327 0.00324 3.13038 D36 -0.00296 -0.00006 -0.00061 -0.00337 -0.00398 -0.00694 D37 0.60855 -0.00121 -0.01469 0.06348 0.04830 0.65685 D38 -1.42837 0.00155 -0.00446 0.08104 0.07694 -1.35143 D39 -1.56490 -0.00103 -0.01252 0.07920 0.06617 -1.49872 D40 2.68138 0.00173 -0.00228 0.09677 0.09481 2.77619 D41 2.72074 -0.00055 -0.01045 0.07954 0.06874 2.78948 D42 0.68383 0.00222 -0.00022 0.09711 0.09738 0.78121 D43 -0.93949 0.00011 -0.01217 0.05837 0.04672 -0.89277 D44 -3.05241 -0.00023 -0.01289 0.05107 0.03846 -3.01396 D45 1.22029 -0.00027 -0.01320 0.05352 0.04062 1.26091 D46 0.21036 -0.00012 0.01836 -0.08416 -0.06558 0.14479 D47 2.20940 -0.00432 -0.00951 -0.07750 -0.08659 2.12281 Item Value Threshold Converged? Maximum Force 0.008330 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.146144 0.001800 NO RMS Displacement 0.026656 0.001200 NO Predicted change in Energy=-8.048996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095943 0.606538 0.032268 2 6 0 0.164989 0.032408 0.199877 3 6 0 1.294253 0.849056 0.382276 4 6 0 1.142281 2.247891 0.383009 5 6 0 -0.125336 2.817324 0.206393 6 6 0 -1.243628 1.998744 0.037674 7 1 0 2.940885 0.272111 1.635386 8 1 0 -1.967891 -0.031165 -0.108013 9 1 0 0.274435 -1.050516 0.181738 10 6 0 2.641650 0.254742 0.574708 11 6 0 2.356258 3.109284 0.573260 12 1 0 -0.240122 3.900529 0.199926 13 1 0 -2.228691 2.442332 -0.093511 14 1 0 2.182909 4.174265 0.311121 15 1 0 2.735052 3.052174 1.612096 16 1 0 2.669597 -0.809623 0.262336 17 8 0 3.415079 2.742559 -0.317537 18 16 0 3.917206 1.130463 -0.427545 19 8 0 3.772586 0.667840 -1.807569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395589 0.000000 3 C 2.427830 1.405497 0.000000 4 C 2.797625 2.428375 1.407066 0.000000 5 C 2.420739 2.800017 2.433156 1.400821 0.000000 6 C 1.400028 2.424251 2.807378 2.423612 1.396108 7 H 4.356353 3.134285 2.148150 2.950785 4.233420 8 H 1.089329 2.155926 3.414199 3.886949 3.407015 9 H 2.155482 1.088591 2.165322 3.416601 3.888524 10 C 3.793100 2.514713 1.485167 2.501500 3.789287 11 C 4.298151 3.795819 2.504587 1.500644 2.525498 12 H 3.407480 3.889277 3.420386 2.162352 1.089289 13 H 2.160805 3.409328 3.895643 3.410034 2.157468 14 H 4.853586 4.608617 3.442642 2.190659 2.679598 15 H 4.811810 4.209344 2.905527 2.166667 3.195774 16 H 4.029607 2.643100 2.158049 3.419891 4.579250 17 O 5.003426 4.263300 2.927968 2.429212 3.579753 18 S 5.061382 3.959610 2.759507 3.099331 4.426005 19 O 5.204933 4.177124 3.312158 3.770105 4.885705 6 7 8 9 10 6 C 0.000000 7 H 4.800427 0.000000 8 H 2.160165 5.217998 0.000000 9 H 3.409290 3.312461 2.480132 0.000000 10 C 4.292475 1.102216 4.668589 2.731636 0.000000 11 C 3.805171 3.085360 5.387468 4.668106 2.868773 12 H 2.156418 5.034359 4.305604 4.977745 4.662278 13 H 1.088269 5.867152 2.487250 4.305971 5.380734 14 H 4.068024 4.189870 5.923719 5.563933 3.955070 15 H 4.406633 2.787770 5.880768 4.993259 2.985050 16 H 4.821901 1.768901 4.716932 2.408595 1.109608 17 O 4.731067 3.184632 6.059192 4.949782 2.753820 18 S 5.254003 2.438371 6.007149 4.289251 1.843486 19 O 5.508051 3.564023 6.027451 4.375745 2.669252 11 12 13 14 15 11 C 0.000000 12 H 2.739824 0.000000 13 H 4.680937 2.483315 0.000000 14 H 1.110384 2.440978 4.756631 0.000000 15 H 1.107215 3.400822 5.283915 1.804573 0.000000 16 H 3.943689 5.536776 5.890252 5.007832 4.091407 17 O 1.431472 3.869000 5.656189 1.990788 2.069247 18 S 2.711808 5.034914 6.293221 3.580243 3.041479 19 O 3.692557 5.530112 6.488616 4.394420 4.296001 16 17 18 19 16 H 0.000000 17 O 3.675594 0.000000 18 S 2.407571 1.692066 0.000000 19 O 2.772001 2.579236 1.462669 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 -2.826538 -1.009508 -0.230271 2 6 0 -1.589507 -1.476049 0.216679 3 6 0 -0.536663 -0.574426 0.449093 4 6 0 -0.738863 0.798465 0.216448 5 6 0 -1.980833 1.258679 -0.239637 6 6 0 -3.025030 0.357757 -0.456690 7 1 0 0.902956 -0.866237 2.016541 8 1 0 -3.639304 -1.712659 -0.408114 9 1 0 -1.438183 -2.541880 0.378345 10 6 0 0.782293 -1.052111 0.936831 11 6 0 0.394533 1.750577 0.463080 12 1 0 -2.133404 2.320971 -0.426203 13 1 0 -3.991195 0.717317 -0.805357 14 1 0 0.226775 2.755024 0.020480 15 1 0 0.599984 1.864621 1.545073 16 1 0 0.900760 -2.146316 0.795719 17 8 0 1.597875 1.326489 -0.185941 18 16 0 2.171117 -0.251242 0.026766 19 8 0 2.271799 -0.912896 -1.273802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121404 0.7550696 0.6236821 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 342.5073323718 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000359 -0.002093 0.002569 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739130067248E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000101702 0.000099739 -0.000100561 2 6 0.000766632 0.000233141 -0.000441262 3 6 -0.000701169 -0.001499778 -0.000189862 4 6 0.000410363 0.000562761 0.000905657 5 6 0.000050785 -0.000074728 0.000100479 6 6 0.000088307 -0.000136994 0.000241856 7 1 0.000522093 0.000831639 0.000593982 8 1 -0.000000777 0.000004298 0.000043931 9 1 -0.000011148 0.000097803 0.000128933 10 6 0.000410209 0.000407350 -0.003050136 11 6 -0.001117558 -0.000020160 -0.002633133 12 1 0.000067825 -0.000002063 -0.000188492 13 1 -0.000018941 0.000006662 -0.000143450 14 1 -0.000109640 -0.000244603 -0.000278648 15 1 0.000472708 0.000071629 0.000081098 16 1 -0.000682738 0.000067724 0.001308377 17 8 0.000218324 0.000901230 0.004304654 18 16 0.000691337 -0.002794981 -0.005125406 19 8 -0.001158313 0.001489329 0.004441983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125406 RMS 0.001351330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004547525 RMS 0.000654872 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.12D-03 DEPred=-8.05D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.4270D+00 7.7552D-01 Trust test= 1.39D+00 RLast= 2.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.01264 0.01444 0.01661 0.01829 Eigenvalues --- 0.02083 0.02090 0.02106 0.02117 0.02119 Eigenvalues --- 0.02140 0.04511 0.06178 0.06681 0.07260 Eigenvalues --- 0.07785 0.09784 0.11051 0.11825 0.12050 Eigenvalues --- 0.13475 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19664 0.22000 0.22304 0.22906 0.23465 Eigenvalues --- 0.24683 0.28350 0.31007 0.32637 0.32759 Eigenvalues --- 0.32928 0.33052 0.34778 0.34875 0.34899 Eigenvalues --- 0.34994 0.35004 0.37791 0.40095 0.41423 Eigenvalues --- 0.43457 0.44435 0.45651 0.45949 0.46230 Eigenvalues --- 0.88663 RFO step: Lambda=-1.16924931D-03 EMin= 3.48734498D-03 Quartic linear search produced a step of 1.07922. Iteration 1 RMS(Cart)= 0.07014483 RMS(Int)= 0.00476704 Iteration 2 RMS(Cart)= 0.00516613 RMS(Int)= 0.00124105 Iteration 3 RMS(Cart)= 0.00001704 RMS(Int)= 0.00124094 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00007 0.00042 -0.00049 0.00013 2.63741 R2 2.64567 -0.00007 0.00012 0.00024 0.00074 2.64641 R3 2.05853 -0.00001 0.00009 -0.00007 0.00002 2.05855 R4 2.65600 -0.00085 0.00011 -0.00449 -0.00456 2.65144 R5 2.05714 -0.00010 -0.00017 -0.00049 -0.00065 2.05649 R6 2.65897 0.00033 0.00039 -0.00012 0.00074 2.65971 R7 2.80656 -0.00046 0.01393 -0.01303 0.00127 2.80783 R8 2.64717 -0.00022 0.00051 -0.00127 -0.00094 2.64622 R9 2.83581 -0.00058 -0.00107 0.00000 -0.00062 2.83518 R10 2.63826 -0.00003 -0.00041 0.00057 0.00035 2.63861 R11 2.05846 -0.00001 0.00023 -0.00017 0.00006 2.05851 R12 2.05653 0.00004 0.00021 0.00011 0.00032 2.05685 R13 2.08289 0.00073 0.00156 0.00252 0.00408 2.08696 R14 2.09686 -0.00045 0.00824 -0.00609 0.00214 2.09900 R15 3.48368 -0.00095 0.00650 -0.01653 -0.01037 3.47331 R16 2.09832 -0.00015 0.00158 -0.00146 0.00012 2.09844 R17 2.09233 0.00023 -0.00017 0.00158 0.00141 2.09374 R18 2.70509 -0.00166 0.00550 -0.00745 -0.00223 2.70286 R19 3.19754 0.00084 0.00999 0.00314 0.01230 3.20984 R20 2.76404 -0.00455 -0.00819 -0.00762 -0.01581 2.74823 A1 2.09895 0.00004 0.00053 0.00012 0.00080 2.09975 A2 2.09191 -0.00002 -0.00001 -0.00016 -0.00025 2.09166 A3 2.09232 -0.00002 -0.00049 0.00002 -0.00055 2.09177 A4 2.09727 -0.00006 -0.00047 -0.00284 -0.00374 2.09353 A5 2.09218 0.00005 0.00030 0.00171 0.00219 2.09438 A6 2.09370 0.00001 0.00029 0.00109 0.00157 2.09527 A7 2.08395 0.00021 -0.00041 0.00506 0.00484 2.08879 A8 2.10974 -0.00017 0.00629 0.00426 0.01225 2.12199 A9 2.08949 -0.00005 -0.00588 -0.00931 -0.01716 2.07233 A10 2.09646 -0.00011 0.00111 -0.00246 -0.00119 2.09528 A11 2.07527 -0.00005 -0.00457 0.00042 -0.00599 2.06929 A12 2.11145 0.00016 0.00345 0.00205 0.00716 2.11861 A13 2.09640 -0.00012 -0.00105 -0.00095 -0.00242 2.09398 A14 2.09478 0.00002 0.00070 -0.00010 0.00081 2.09559 A15 2.09201 0.00010 0.00035 0.00105 0.00160 2.09361 A16 2.09327 0.00003 0.00040 0.00108 0.00163 2.09490 A17 2.09480 -0.00003 -0.00016 -0.00073 -0.00098 2.09382 A18 2.09511 0.00000 -0.00019 -0.00038 -0.00066 2.09445 A19 1.94409 0.00028 -0.00669 0.00438 -0.00246 1.94163 A20 1.95005 -0.00087 0.00258 -0.00410 -0.00032 1.94972 A21 1.94680 0.00042 0.00470 -0.01707 -0.01573 1.93107 A22 1.85374 -0.00003 -0.00581 0.00459 -0.00127 1.85247 A23 1.90482 -0.00067 -0.01959 0.00055 -0.01847 1.88636 A24 1.86000 0.00087 0.02548 0.01309 0.03971 1.89971 A25 1.97612 0.00010 -0.00036 0.00173 0.00257 1.97870 A26 1.94562 0.00007 -0.00861 0.00026 -0.00829 1.93732 A27 1.95242 0.00010 0.01279 0.00806 0.01786 1.97028 A28 1.90115 0.00010 -0.00207 0.00243 0.00014 1.90129 A29 1.78675 0.00012 0.00510 -0.00444 0.00171 1.78846 A30 1.89399 -0.00052 -0.00607 -0.00888 -0.01417 1.87982 A31 2.09906 0.00085 0.01928 0.01152 0.02384 2.12290 A32 1.78432 -0.00073 -0.02022 -0.00730 -0.03455 1.74977 A33 1.86951 -0.00112 -0.00474 0.01883 0.01439 1.88390 A34 1.91064 0.00020 -0.01765 0.00019 -0.01662 1.89402 D1 0.00582 0.00002 0.00341 -0.00092 0.00257 0.00839 D2 -3.12778 0.00005 -0.00778 0.00591 -0.00178 -3.12957 D3 -3.14083 -0.00003 0.00861 -0.00550 0.00313 -3.13770 D4 0.00875 0.00001 -0.00258 0.00133 -0.00122 0.00753 D5 0.00411 -0.00006 -0.00793 -0.00020 -0.00814 -0.00403 D6 3.14143 -0.00012 -0.00015 -0.00931 -0.00951 3.13192 D7 -3.13243 -0.00002 -0.01314 0.00439 -0.00871 -3.14113 D8 0.00490 -0.00008 -0.00535 -0.00473 -0.01008 -0.00518 D9 -0.00915 0.00011 0.00776 0.00225 0.00996 0.00081 D10 3.13161 0.00024 0.00765 0.01656 0.02444 -3.12714 D11 3.12445 0.00008 0.01896 -0.00457 0.01431 3.13877 D12 -0.01798 0.00020 0.01886 0.00974 0.02880 0.01082 D13 0.00264 -0.00019 -0.01444 -0.00252 -0.01701 -0.01437 D14 -3.13741 -0.00015 -0.01451 -0.00994 -0.02434 3.12143 D15 -3.13812 -0.00031 -0.01435 -0.01667 -0.03110 3.11397 D16 0.00501 -0.00028 -0.01442 -0.02409 -0.03843 -0.03342 D17 -1.77877 -0.00043 -0.04389 -0.06017 -0.10449 -1.88326 D18 0.29139 -0.00086 -0.05401 -0.05416 -0.10794 0.18345 D19 2.37129 -0.00007 -0.01707 -0.05185 -0.06841 2.30288 D20 1.36198 -0.00031 -0.04399 -0.04581 -0.09013 1.27186 D21 -2.85105 -0.00073 -0.05411 -0.03980 -0.09358 -2.94463 D22 -0.77115 0.00006 -0.01717 -0.03749 -0.05405 -0.82520 D23 0.00724 0.00014 0.01002 0.00145 0.01152 0.01876 D24 -3.13377 0.00017 0.00773 0.00776 0.01551 -3.11826 D25 -3.13593 0.00010 0.01009 0.00903 0.01905 -3.11688 D26 0.00625 0.00014 0.00779 0.01533 0.02304 0.02929 D27 2.89240 -0.00017 0.00799 0.00469 0.01235 2.90475 D28 -1.23987 0.00009 -0.00173 0.00941 0.00809 -1.23178 D29 0.88437 -0.00046 -0.00655 0.00386 -0.00357 0.88081 D30 -0.24764 -0.00014 0.00792 -0.00278 0.00493 -0.24271 D31 1.90328 0.00013 -0.00180 0.00193 0.00066 1.90394 D32 -2.25566 -0.00042 -0.00662 -0.00362 -0.01099 -2.26666 D33 -0.01063 -0.00002 0.00120 -0.00008 0.00105 -0.00957 D34 3.13524 0.00004 -0.00658 0.00904 0.00243 3.13766 D35 3.13038 -0.00005 0.00349 -0.00638 -0.00293 3.12745 D36 -0.00694 0.00001 -0.00429 0.00274 -0.00156 -0.00850 D37 0.65685 0.00035 0.05213 0.10913 0.15936 0.81621 D38 -1.35143 0.00088 0.08303 0.10492 0.18767 -1.16376 D39 -1.49872 0.00018 0.07142 0.11474 0.18512 -1.31360 D40 2.77619 0.00071 0.10232 0.11054 0.21343 2.98962 D41 2.78948 0.00009 0.07418 0.10239 0.17542 2.96491 D42 0.78121 0.00062 0.10509 0.09818 0.20373 0.98494 D43 -0.89277 0.00076 0.05042 0.09562 0.14794 -0.74483 D44 -3.01396 0.00051 0.04150 0.09219 0.13457 -2.87938 D45 1.26091 0.00055 0.04383 0.09509 0.13922 1.40012 D46 0.14479 -0.00066 -0.07077 -0.13419 -0.20402 -0.05923 D47 2.12281 -0.00220 -0.09345 -0.11634 -0.20984 1.91296 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.447921 0.001800 NO RMS Displacement 0.071419 0.001200 NO Predicted change in Energy=-1.040890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082973 0.599529 0.017998 2 6 0 0.173130 0.022004 0.209123 3 6 0 1.298912 0.838816 0.393720 4 6 0 1.153079 2.238676 0.385823 5 6 0 -0.107729 2.811189 0.177273 6 6 0 -1.224839 1.992619 -0.000616 7 1 0 2.997971 0.378341 1.625723 8 1 0 -1.956405 -0.036323 -0.121514 9 1 0 0.279368 -1.061040 0.211509 10 6 0 2.655620 0.262995 0.582108 11 6 0 2.369152 3.087832 0.611760 12 1 0 -0.217332 3.894621 0.149400 13 1 0 -2.205637 2.437159 -0.159090 14 1 0 2.213755 4.156963 0.355038 15 1 0 2.713460 3.016730 1.662461 16 1 0 2.672281 -0.827262 0.370418 17 8 0 3.466049 2.724091 -0.231000 18 16 0 3.872153 1.099067 -0.513002 19 8 0 3.535556 0.770948 -1.889241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395656 0.000000 3 C 2.423180 1.403084 0.000000 4 C 2.796789 2.430053 1.407458 0.000000 5 C 2.422376 2.803470 2.432229 1.400321 0.000000 6 C 1.400419 2.425207 2.802870 2.421647 1.396293 7 H 4.391788 3.180167 2.148643 2.898590 4.202633 8 H 1.089337 2.155839 3.410048 3.886117 3.408108 9 H 2.156596 1.088245 2.163822 3.417877 3.891680 10 C 3.795860 2.521895 1.485839 2.489875 3.780646 11 C 4.296669 3.792615 2.500205 1.500315 2.529871 12 H 3.409432 3.892709 3.420034 2.162424 1.089319 13 H 2.160699 3.409851 3.891294 3.408416 2.157373 14 H 4.861825 4.613386 3.442169 2.192215 2.689237 15 H 4.791662 4.187345 2.890321 2.161009 3.194861 16 H 4.032600 2.644433 2.159283 3.421723 4.583021 17 O 5.026864 4.282324 2.939560 2.442525 3.598077 18 S 5.008470 3.919732 2.740701 3.082200 4.387174 19 O 4.999776 4.033604 3.196732 3.606431 4.659033 6 7 8 9 10 6 C 0.000000 7 H 4.804476 0.000000 8 H 2.160189 5.269784 0.000000 9 H 3.410641 3.385649 2.481860 0.000000 10 C 4.288255 1.104373 4.674981 2.745357 0.000000 11 C 3.806739 2.960554 5.385952 4.662675 2.839481 12 H 2.157587 4.988179 4.306981 4.980878 4.650785 13 H 1.088437 5.873825 2.486291 4.306970 5.376634 14 H 4.078578 4.062958 5.933042 5.566867 3.925532 15 H 4.396001 2.653940 5.857589 4.965710 2.958643 16 H 4.824618 1.770690 4.721474 2.409551 1.110743 17 O 4.753162 3.028046 6.085629 4.967692 2.715683 18 S 5.200029 2.420286 5.951005 4.254301 1.837997 19 O 5.265050 3.577445 5.825649 4.286268 2.672054 11 12 13 14 15 11 C 0.000000 12 H 2.748560 0.000000 13 H 4.684685 2.484495 0.000000 14 H 1.110449 2.453833 4.770019 0.000000 15 H 1.107960 3.413150 5.277449 1.805323 0.000000 16 H 3.934221 5.540297 5.893294 5.005296 4.055533 17 O 1.430292 3.883573 5.679395 1.991182 2.058451 18 S 2.734829 4.997778 6.233400 3.585319 3.122922 19 O 3.603257 5.291272 6.223423 4.271891 4.281819 16 17 18 19 16 H 0.000000 17 O 3.688344 0.000000 18 S 2.435337 1.698573 0.000000 19 O 2.899238 2.563077 1.454302 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 -2.810313 -0.979267 -0.205436 2 6 0 -1.588400 -1.452644 0.274877 3 6 0 -0.527473 -0.560218 0.490870 4 6 0 -0.703671 0.810009 0.221855 5 6 0 -1.927275 1.275344 -0.275292 6 6 0 -2.980695 0.382733 -0.483104 7 1 0 0.959588 -0.724589 2.033044 8 1 0 -3.633978 -1.673143 -0.369043 9 1 0 -1.457975 -2.513711 0.478357 10 6 0 0.794084 -1.027233 0.983922 11 6 0 0.438834 1.745700 0.486640 12 1 0 -2.056892 2.332432 -0.504160 13 1 0 -3.933143 0.744528 -0.866042 14 1 0 0.301543 2.748745 0.030408 15 1 0 0.609597 1.865943 1.574738 16 1 0 0.871076 -2.135165 0.966375 17 8 0 1.666419 1.304844 -0.100229 18 16 0 2.151833 -0.321556 -0.034298 19 8 0 2.051119 -0.888179 -1.369883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767191 0.7723297 0.6429554 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 343.5345202956 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000801 -0.006519 0.008845 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752180319171E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-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 -0.000523968 0.000614265 0.000016957 2 6 0.000311794 -0.000333127 -0.000091505 3 6 0.001273215 -0.000604405 -0.000585445 4 6 0.000351676 0.000957636 0.000236723 5 6 0.000478455 0.000052319 0.000112662 6 6 -0.000239363 -0.000594346 0.000032113 7 1 -0.000026943 -0.000185918 0.000703781 8 1 0.000027363 0.000033880 -0.000093993 9 1 -0.000055995 0.000011184 -0.000215516 10 6 -0.000183109 -0.002969514 0.000252637 11 6 -0.001191057 0.000882955 -0.001910365 12 1 -0.000001513 -0.000083641 0.000074441 13 1 0.000036872 -0.000026731 -0.000036461 14 1 -0.000335922 -0.000438244 -0.000352486 15 1 0.000465011 0.000289748 0.000352581 16 1 0.000590398 0.002231529 0.000299664 17 8 0.002721501 -0.001946401 0.003300407 18 16 -0.003026130 0.004277326 0.000204365 19 8 -0.000672284 -0.002168513 -0.002300561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277326 RMS 0.001232754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821932 RMS 0.000657246 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.31D-03 DEPred=-1.04D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 1.4270D+00 1.9397D+00 Trust test= 1.25D+00 RLast= 6.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00217 0.01256 0.01448 0.01666 0.01776 Eigenvalues --- 0.02084 0.02096 0.02108 0.02117 0.02119 Eigenvalues --- 0.02140 0.04559 0.06112 0.06747 0.07224 Eigenvalues --- 0.08076 0.09775 0.11245 0.12133 0.12545 Eigenvalues --- 0.13458 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.19843 0.22000 0.22545 0.23153 0.23479 Eigenvalues --- 0.24671 0.28390 0.30922 0.32614 0.32752 Eigenvalues --- 0.32928 0.33288 0.34849 0.34891 0.34903 Eigenvalues --- 0.34994 0.35006 0.38727 0.40090 0.41502 Eigenvalues --- 0.43459 0.44367 0.45603 0.45951 0.46268 Eigenvalues --- 0.92020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.25691869D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56969 -0.56969 Iteration 1 RMS(Cart)= 0.06500966 RMS(Int)= 0.00532573 Iteration 2 RMS(Cart)= 0.00643632 RMS(Int)= 0.00202646 Iteration 3 RMS(Cart)= 0.00004472 RMS(Int)= 0.00202604 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00202604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 0.00046 0.00007 0.00165 0.00197 2.63938 R2 2.64641 -0.00047 0.00042 -0.00175 -0.00080 2.64560 R3 2.05855 -0.00003 0.00001 -0.00008 -0.00007 2.05848 R4 2.65144 0.00026 -0.00260 0.00151 -0.00137 2.65007 R5 2.05649 -0.00002 -0.00037 -0.00009 -0.00046 2.05602 R6 2.65971 0.00121 0.00042 0.00572 0.00673 2.66644 R7 2.80783 -0.00065 0.00072 0.00295 0.00387 2.81170 R8 2.64622 -0.00028 -0.00054 -0.00042 -0.00121 2.64502 R9 2.83518 -0.00031 -0.00035 0.00122 0.00174 2.83693 R10 2.63861 0.00032 0.00020 0.00082 0.00130 2.63992 R11 2.05851 -0.00008 0.00003 -0.00026 -0.00023 2.05829 R12 2.05685 -0.00004 0.00018 -0.00009 0.00009 2.05694 R13 2.08696 0.00064 0.00232 0.00297 0.00529 2.09225 R14 2.09900 -0.00224 0.00122 -0.00619 -0.00497 2.09403 R15 3.47331 -0.00055 -0.00591 -0.00397 -0.01034 3.46297 R16 2.09844 -0.00029 0.00007 -0.00045 -0.00038 2.09806 R17 2.09374 0.00046 0.00080 0.00198 0.00279 2.09653 R18 2.70286 -0.00047 -0.00127 0.00247 0.00091 2.70377 R19 3.20984 -0.00183 0.00701 -0.00351 0.00236 3.21220 R20 2.74823 0.00282 -0.00901 0.00129 -0.00772 2.74051 A1 2.09975 0.00006 0.00046 0.00005 0.00070 2.10045 A2 2.09166 -0.00001 -0.00014 0.00030 0.00005 2.09171 A3 2.09177 -0.00005 -0.00031 -0.00035 -0.00077 2.09100 A4 2.09353 0.00000 -0.00213 0.00013 -0.00262 2.09092 A5 2.09438 -0.00009 0.00125 -0.00097 0.00059 2.09497 A6 2.09527 0.00009 0.00089 0.00083 0.00203 2.09730 A7 2.08879 -0.00019 0.00276 -0.00039 0.00281 2.09160 A8 2.12199 -0.00005 0.00698 0.00239 0.01196 2.13395 A9 2.07233 0.00024 -0.00978 -0.00218 -0.01527 2.05706 A10 2.09528 -0.00018 -0.00068 -0.00190 -0.00240 2.09288 A11 2.06929 0.00041 -0.00341 0.00526 -0.00055 2.06874 A12 2.11861 -0.00023 0.00408 -0.00336 0.00293 2.12153 A13 2.09398 0.00018 -0.00138 0.00152 -0.00039 2.09358 A14 2.09559 -0.00009 0.00046 -0.00062 0.00011 2.09570 A15 2.09361 -0.00009 0.00091 -0.00090 0.00028 2.09389 A16 2.09490 0.00012 0.00093 0.00059 0.00177 2.09666 A17 2.09382 -0.00007 -0.00056 -0.00040 -0.00108 2.09274 A18 2.09445 -0.00005 -0.00037 -0.00020 -0.00070 2.09375 A19 1.94163 0.00041 -0.00140 0.00529 0.00367 1.94530 A20 1.94972 0.00095 -0.00018 0.00984 0.01206 1.96178 A21 1.93107 -0.00188 -0.00896 -0.02317 -0.03684 1.89423 A22 1.85247 -0.00032 -0.00072 -0.00055 -0.00172 1.85075 A23 1.88636 0.00097 -0.01052 0.00602 -0.00424 1.88211 A24 1.89971 -0.00005 0.02262 0.00355 0.02849 1.92820 A25 1.97870 0.00006 0.00147 -0.00358 -0.00076 1.97793 A26 1.93732 0.00038 -0.00473 -0.00217 -0.00600 1.93132 A27 1.97028 -0.00096 0.01018 0.00869 0.01366 1.98394 A28 1.90129 0.00003 0.00008 -0.00023 -0.00050 1.90079 A29 1.78846 0.00037 0.00098 0.00406 0.00733 1.79580 A30 1.87982 0.00012 -0.00807 -0.00670 -0.01382 1.86600 A31 2.12290 0.00007 0.01358 0.00785 0.00946 2.13236 A32 1.74977 0.00131 -0.01968 -0.00315 -0.03406 1.71571 A33 1.88390 -0.00100 0.00820 0.00159 0.01126 1.89516 A34 1.89402 0.00140 -0.00947 0.01837 0.01073 1.90475 D1 0.00839 0.00000 0.00146 0.00292 0.00459 0.01298 D2 -3.12957 0.00003 -0.00102 0.00462 0.00385 -3.12572 D3 -3.13770 -0.00003 0.00178 0.00069 0.00253 -3.13517 D4 0.00753 0.00000 -0.00069 0.00240 0.00179 0.00932 D5 -0.00403 0.00009 -0.00464 0.00061 -0.00404 -0.00808 D6 3.13192 -0.00002 -0.00542 -0.00069 -0.00626 3.12566 D7 -3.14113 0.00012 -0.00496 0.00284 -0.00199 3.14007 D8 -0.00518 0.00002 -0.00574 0.00153 -0.00420 -0.00938 D9 0.00081 -0.00015 0.00567 -0.00529 0.00020 0.00101 D10 -3.12714 -0.00012 0.01393 0.00943 0.02394 -3.10320 D11 3.13877 -0.00018 0.00815 -0.00700 0.00093 3.13970 D12 0.01082 -0.00015 0.01641 0.00772 0.02467 0.03549 D13 -0.01437 0.00021 -0.00969 0.00419 -0.00554 -0.01991 D14 3.12143 0.00034 -0.01387 0.00502 -0.00827 3.11316 D15 3.11397 0.00018 -0.01772 -0.01008 -0.02804 3.08593 D16 -0.03342 0.00031 -0.02189 -0.00925 -0.03077 -0.06419 D17 -1.88326 -0.00012 -0.05953 -0.03821 -0.09825 -1.98151 D18 0.18345 0.00037 -0.06149 -0.02892 -0.08992 0.09353 D19 2.30288 -0.00035 -0.03897 -0.03380 -0.07136 2.23151 D20 1.27186 -0.00009 -0.05134 -0.02364 -0.07509 1.19677 D21 -2.94463 0.00040 -0.05331 -0.01434 -0.06676 -3.01139 D22 -0.82520 -0.00032 -0.03079 -0.01923 -0.04820 -0.87340 D23 0.01876 -0.00011 0.00656 -0.00066 0.00609 0.02485 D24 -3.11826 -0.00004 0.00884 -0.00201 0.00700 -3.11126 D25 -3.11688 -0.00026 0.01085 -0.00154 0.00892 -3.10795 D26 0.02929 -0.00019 0.01313 -0.00289 0.00983 0.03912 D27 2.90475 -0.00025 0.00704 -0.01448 -0.00867 2.89608 D28 -1.23178 0.00014 0.00461 -0.01909 -0.01445 -1.24623 D29 0.88081 -0.00011 -0.00203 -0.02322 -0.02714 0.85367 D30 -0.24271 -0.00010 0.00281 -0.01364 -0.01147 -0.25418 D31 1.90394 0.00028 0.00038 -0.01824 -0.01725 1.88669 D32 -2.26666 0.00003 -0.00626 -0.02237 -0.02994 -2.29659 D33 -0.00957 -0.00004 0.00060 -0.00176 -0.00137 -0.01095 D34 3.13766 0.00007 0.00138 -0.00046 0.00084 3.13850 D35 3.12745 -0.00011 -0.00167 -0.00042 -0.00228 3.12517 D36 -0.00850 0.00000 -0.00089 0.00089 -0.00006 -0.00856 D37 0.81621 0.00100 0.09079 0.07492 0.16283 0.97904 D38 -1.16376 -0.00077 0.10691 0.05547 0.16207 -1.00169 D39 -1.31360 0.00104 0.10546 0.07887 0.18299 -1.13061 D40 2.98962 -0.00073 0.12159 0.05941 0.18223 -3.11134 D41 2.96491 0.00093 0.09994 0.07450 0.17237 3.13728 D42 0.98494 -0.00084 0.11607 0.05505 0.17161 1.15655 D43 -0.74483 0.00083 0.08428 0.10026 0.18568 -0.55914 D44 -2.87938 0.00102 0.07667 0.09740 0.17440 -2.70498 D45 1.40012 0.00077 0.07931 0.09843 0.17709 1.57722 D46 -0.05923 -0.00120 -0.11623 -0.11555 -0.23035 -0.28959 D47 1.91296 -0.00125 -0.11955 -0.10895 -0.22944 1.68352 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.462998 0.001800 NO RMS Displacement 0.068377 0.001200 NO Predicted change in Energy=-5.287321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069788 0.593689 0.000540 2 6 0 0.181215 0.010547 0.214334 3 6 0 1.305575 0.825324 0.410710 4 6 0 1.166964 2.229402 0.392500 5 6 0 -0.087037 2.803977 0.154891 6 6 0 -1.204188 1.986785 -0.034142 7 1 0 3.054819 0.459154 1.615255 8 1 0 -1.944670 -0.038496 -0.146096 9 1 0 0.282315 -1.072688 0.225573 10 6 0 2.670994 0.263748 0.595291 11 6 0 2.383084 3.073273 0.642795 12 1 0 -0.191821 3.887281 0.112147 13 1 0 -2.179976 2.433487 -0.216067 14 1 0 2.241978 4.139938 0.369006 15 1 0 2.689008 3.012844 1.707505 16 1 0 2.696488 -0.836276 0.464078 17 8 0 3.518652 2.690578 -0.138962 18 16 0 3.801411 1.077774 -0.595366 19 8 0 3.290548 0.866614 -1.936096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.421620 1.402359 0.000000 4 C 2.798616 2.434494 1.411021 0.000000 5 C 2.423839 2.806910 2.433080 1.399683 0.000000 6 C 1.399994 2.426232 2.801035 2.421414 1.396983 7 H 4.431454 3.228223 2.155194 2.862325 4.183553 8 H 1.089302 2.156780 3.408857 3.887893 3.408965 9 H 2.157692 1.088000 2.164205 3.422611 3.894861 10 C 3.802110 2.531450 1.487887 2.483351 3.775375 11 C 4.299204 3.796327 2.503630 1.501237 2.532207 12 H 3.410430 3.895981 3.421537 2.161817 1.089199 13 H 2.159697 3.410442 3.889487 3.407934 2.157607 14 H 4.866153 4.617634 3.444599 2.192340 2.693502 15 H 4.784829 4.187168 2.894963 2.158619 3.187579 16 H 4.055182 2.665723 2.167579 3.426799 4.592935 17 O 5.046800 4.294865 2.946018 2.454704 3.619420 18 S 4.931331 3.860105 2.702798 3.040138 4.320034 19 O 4.778868 3.876229 3.073975 3.433535 4.419692 6 7 8 9 10 6 C 0.000000 7 H 4.815943 0.000000 8 H 2.159308 5.323992 0.000000 9 H 3.411380 3.458978 2.483375 0.000000 10 C 4.287433 1.107173 4.684587 2.761981 0.000000 11 C 3.808835 2.868889 5.388405 4.666508 2.824638 12 H 2.158280 4.955003 4.307075 4.983870 4.643181 13 H 1.088486 5.886834 2.484143 4.307109 5.375685 14 H 4.083462 3.970141 5.937395 5.570666 3.906420 15 H 4.386696 2.581407 5.849571 4.967883 2.965616 16 H 4.840782 1.769675 4.748590 2.437418 1.108115 17 O 4.776142 2.876052 6.107027 4.976840 2.673417 18 S 5.118330 2.413905 5.870720 4.205053 1.832524 19 O 5.007481 3.582413 5.606321 4.181288 2.674923 11 12 13 14 15 11 C 0.000000 12 H 2.752150 0.000000 13 H 4.687056 2.484755 0.000000 14 H 1.110246 2.460323 4.775769 0.000000 15 H 1.109435 3.407195 5.267143 1.806033 0.000000 16 H 3.926161 5.547808 5.910487 4.997832 4.044984 17 O 1.430775 3.906758 5.704946 1.997142 2.049782 18 S 2.743485 4.933539 6.144821 3.569131 3.207047 19 O 3.513334 5.044464 5.944765 4.138556 4.271297 16 17 18 19 16 H 0.000000 17 O 3.671282 0.000000 18 S 2.450891 1.699821 0.000000 19 O 3.002262 2.570713 1.450216 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 -2.790664 -0.943839 -0.176273 2 6 0 -1.582782 -1.427042 0.331967 3 6 0 -0.510926 -0.546352 0.537201 4 6 0 -0.658710 0.822968 0.230437 5 6 0 -1.865749 1.293187 -0.299718 6 6 0 -2.931608 0.411784 -0.496276 7 1 0 1.032151 -0.611619 2.040369 8 1 0 -3.625672 -1.626192 -0.330331 9 1 0 -1.474095 -2.484216 0.565023 10 6 0 0.814314 -1.009355 1.030326 11 6 0 0.495067 1.745911 0.496311 12 1 0 -1.973153 2.344390 -0.563900 13 1 0 -3.871312 0.777846 -0.905857 14 1 0 0.388046 2.736123 0.005726 15 1 0 0.631474 1.897841 1.586796 16 1 0 0.870746 -2.112634 1.116978 17 8 0 1.742509 1.268643 -0.016736 18 16 0 2.108852 -0.388690 -0.108574 19 8 0 1.815808 -0.866901 -1.445947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430348 0.7941261 0.6655825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6781179683 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.001199 -0.008319 0.010096 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758623057752E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-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 -0.000243181 0.000680839 0.000058820 2 6 0.000910000 0.000447308 0.000529230 3 6 0.001518277 0.000708256 -0.000445374 4 6 0.000559883 -0.000837884 0.000065029 5 6 0.000904488 -0.000090113 0.000436047 6 6 -0.000266519 -0.000737353 -0.000071945 7 1 -0.000584482 -0.000782415 0.000026632 8 1 0.000100153 -0.000041981 -0.000125654 9 1 0.000050886 0.000070484 -0.000245601 10 6 -0.002558586 -0.003634825 0.001831391 11 6 -0.002253973 0.001225926 -0.001074104 12 1 -0.000086498 -0.000041381 0.000150277 13 1 0.000047776 0.000040440 0.000032594 14 1 -0.000303491 -0.000617392 -0.000475819 15 1 0.000484755 0.000334155 0.000035269 16 1 0.000456609 0.002298640 -0.000588023 17 8 0.003278572 -0.003742478 0.001245510 18 16 -0.000073738 0.007814600 0.004281989 19 8 -0.001940929 -0.003094827 -0.005666268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814600 RMS 0.001861353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006372836 RMS 0.000950884 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.44D-04 DEPred=-5.29D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 2.4000D+00 1.9595D+00 Trust test= 1.22D+00 RLast= 6.53D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.01282 0.01462 0.01663 0.01770 Eigenvalues --- 0.02083 0.02095 0.02108 0.02117 0.02119 Eigenvalues --- 0.02140 0.04567 0.06051 0.06789 0.07199 Eigenvalues --- 0.08004 0.09472 0.11172 0.11859 0.12200 Eigenvalues --- 0.13436 0.15999 0.16000 0.16002 0.16005 Eigenvalues --- 0.19995 0.21999 0.22389 0.22737 0.23525 Eigenvalues --- 0.24660 0.28375 0.30854 0.32657 0.32753 Eigenvalues --- 0.32930 0.33130 0.34869 0.34899 0.34990 Eigenvalues --- 0.34994 0.35068 0.38179 0.40514 0.41492 Eigenvalues --- 0.43314 0.44305 0.45687 0.45901 0.46319 Eigenvalues --- 0.92482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.68054408D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49203 -1.14216 0.65014 Iteration 1 RMS(Cart)= 0.02313854 RMS(Int)= 0.00162641 Iteration 2 RMS(Cart)= 0.00047671 RMS(Int)= 0.00158422 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00158422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63938 0.00006 0.00089 -0.00093 -0.00024 2.63914 R2 2.64560 -0.00073 -0.00088 -0.00183 -0.00315 2.64246 R3 2.05848 -0.00004 -0.00004 -0.00010 -0.00014 2.05834 R4 2.65007 -0.00097 0.00229 -0.00528 -0.00275 2.64732 R5 2.05602 -0.00007 0.00020 -0.00052 -0.00032 2.05570 R6 2.66644 -0.00060 0.00283 -0.00235 -0.00013 2.66632 R7 2.81170 -0.00215 0.00108 -0.00578 -0.00483 2.80687 R8 2.64502 -0.00063 0.00002 -0.00160 -0.00139 2.64363 R9 2.83693 -0.00064 0.00126 -0.00264 -0.00227 2.83466 R10 2.63992 0.00019 0.00041 -0.00011 0.00006 2.63997 R11 2.05829 -0.00004 -0.00015 0.00007 -0.00007 2.05821 R12 2.05694 -0.00003 -0.00016 0.00009 -0.00007 2.05687 R13 2.09225 -0.00032 -0.00005 -0.00081 -0.00085 2.09140 R14 2.09403 -0.00220 -0.00384 -0.00341 -0.00725 2.08679 R15 3.46297 0.00122 0.00165 0.00756 0.00987 3.47284 R16 2.09806 -0.00044 -0.00027 -0.00128 -0.00155 2.09651 R17 2.09653 0.00015 0.00046 -0.00001 0.00045 2.09697 R18 2.70377 0.00078 0.00190 0.00184 0.00381 2.70758 R19 3.21220 -0.00317 -0.00683 -0.00549 -0.01132 3.20087 R20 2.74051 0.00637 0.00648 0.00224 0.00872 2.74924 A1 2.10045 -0.00012 -0.00018 -0.00089 -0.00123 2.09922 A2 2.09171 -0.00002 0.00019 -0.00036 -0.00009 2.09162 A3 2.09100 0.00014 -0.00002 0.00125 0.00132 2.09232 A4 2.09092 0.00016 0.00114 0.00152 0.00319 2.09410 A5 2.09497 -0.00007 -0.00114 -0.00004 -0.00144 2.09353 A6 2.09730 -0.00010 -0.00002 -0.00148 -0.00176 2.09554 A7 2.09160 0.00010 -0.00176 0.00069 -0.00147 2.09013 A8 2.13395 -0.00053 -0.00208 -0.00606 -0.01032 2.12363 A9 2.05706 0.00044 0.00364 0.00525 0.01160 2.06866 A10 2.09288 -0.00007 -0.00041 -0.00127 -0.00176 2.09112 A11 2.06874 0.00073 0.00362 0.00777 0.01327 2.08201 A12 2.12153 -0.00066 -0.00321 -0.00649 -0.01148 2.11005 A13 2.09358 0.00013 0.00138 0.00120 0.00301 2.09659 A14 2.09570 0.00000 -0.00047 -0.00016 -0.00085 2.09485 A15 2.09389 -0.00013 -0.00090 -0.00105 -0.00216 2.09173 A16 2.09666 -0.00019 -0.00019 -0.00120 -0.00161 2.09505 A17 2.09274 0.00016 0.00011 0.00117 0.00138 2.09412 A18 2.09375 0.00004 0.00008 0.00003 0.00022 2.09397 A19 1.94530 -0.00018 0.00340 -0.00242 0.00124 1.94653 A20 1.96178 0.00115 0.00614 -0.00142 0.00248 1.96426 A21 1.89423 -0.00149 -0.00790 -0.00145 -0.00485 1.88938 A22 1.85075 -0.00021 -0.00002 -0.00154 -0.00128 1.84947 A23 1.88211 0.00100 0.00992 -0.00054 0.00886 1.89098 A24 1.92820 -0.00021 -0.01180 0.00755 -0.00609 1.92211 A25 1.97793 -0.00008 -0.00205 -0.00261 -0.00584 1.97209 A26 1.93132 0.00048 0.00244 -0.00013 0.00200 1.93332 A27 1.98394 -0.00067 -0.00489 0.01074 0.00932 1.99326 A28 1.90079 0.00009 -0.00034 0.00103 0.00092 1.90171 A29 1.79580 0.00030 0.00249 0.00029 0.00143 1.79722 A30 1.86600 -0.00013 0.00241 -0.00992 -0.00825 1.85775 A31 2.13236 -0.00045 -0.01084 0.00671 0.00472 2.13708 A32 1.71571 0.00131 0.00570 -0.00349 0.01119 1.72690 A33 1.89516 -0.00133 -0.00382 -0.01207 -0.01652 1.87864 A34 1.90475 0.00155 0.01608 0.01038 0.02517 1.92992 D1 0.01298 -0.00004 0.00059 -0.00150 -0.00106 0.01192 D2 -3.12572 -0.00004 0.00305 -0.00059 0.00227 -3.12345 D3 -3.13517 -0.00003 -0.00079 -0.00126 -0.00208 -3.13724 D4 0.00932 -0.00003 0.00167 -0.00034 0.00125 0.01058 D5 -0.00808 0.00016 0.00330 0.00155 0.00488 -0.00320 D6 3.12566 0.00005 0.00310 -0.00016 0.00304 3.12871 D7 3.14007 0.00015 0.00468 0.00131 0.00590 -3.13722 D8 -0.00938 0.00004 0.00448 -0.00040 0.00407 -0.00531 D9 0.00101 -0.00022 -0.00638 -0.00035 -0.00662 -0.00561 D10 -3.10320 -0.00029 -0.00411 0.00322 -0.00138 -3.10458 D11 3.13970 -0.00022 -0.00885 -0.00126 -0.00995 3.12975 D12 0.03549 -0.00029 -0.00658 0.00230 -0.00471 0.03078 D13 -0.01991 0.00036 0.00833 0.00219 0.01056 -0.00935 D14 3.11316 0.00057 0.01175 0.00349 0.01503 3.12819 D15 3.08593 0.00040 0.00642 -0.00145 0.00503 3.09096 D16 -0.06419 0.00061 0.00984 -0.00016 0.00950 -0.05469 D17 -1.98151 0.00036 0.01959 0.00340 0.02350 -1.95801 D18 0.09353 0.00075 0.02593 -0.00119 0.02441 0.11793 D19 2.23151 0.00019 0.00936 0.00642 0.01494 2.24645 D20 1.19677 0.00030 0.02165 0.00699 0.02894 1.22571 D21 -3.01139 0.00069 0.02799 0.00240 0.02984 -2.98154 D22 -0.87340 0.00013 0.01142 0.01001 0.02038 -0.85302 D23 0.02485 -0.00023 -0.00449 -0.00217 -0.00677 0.01809 D24 -3.11126 -0.00012 -0.00664 0.00022 -0.00649 -3.11775 D25 -3.10795 -0.00046 -0.00800 -0.00357 -0.01143 -3.11939 D26 0.03912 -0.00034 -0.01015 -0.00119 -0.01116 0.02796 D27 2.89608 -0.00038 -0.01230 -0.03192 -0.04366 2.85242 D28 -1.24623 0.00005 -0.01237 -0.03256 -0.04519 -1.29142 D29 0.85367 -0.00023 -0.01104 -0.03804 -0.04793 0.80574 D30 -0.25418 -0.00016 -0.00885 -0.03057 -0.03909 -0.29327 D31 1.88669 0.00026 -0.00892 -0.03121 -0.04061 1.84608 D32 -2.29659 -0.00002 -0.00758 -0.03669 -0.04336 -2.33995 D33 -0.01095 -0.00003 -0.00136 0.00030 -0.00092 -0.01187 D34 3.13850 0.00008 -0.00116 0.00201 0.00091 3.13941 D35 3.12517 -0.00014 0.00079 -0.00208 -0.00119 3.12398 D36 -0.00856 -0.00003 0.00098 -0.00037 0.00063 -0.00793 D37 0.97904 0.00028 -0.02349 0.01301 -0.00810 0.97094 D38 -1.00169 -0.00158 -0.04227 0.00679 -0.03533 -1.03702 D39 -1.13061 0.00078 -0.03032 0.01707 -0.01194 -1.14256 D40 -3.11134 -0.00108 -0.04910 0.01085 -0.03918 3.13267 D41 3.13728 0.00058 -0.02924 0.01518 -0.01215 3.12512 D42 1.15655 -0.00129 -0.04802 0.00896 -0.03939 1.11716 D43 -0.55914 0.00072 -0.00482 0.06983 0.06354 -0.49561 D44 -2.70498 0.00099 -0.00168 0.06686 0.06452 -2.64046 D45 1.57722 0.00081 -0.00338 0.06946 0.06610 1.64332 D46 -0.28959 -0.00047 0.01930 -0.05355 -0.03618 -0.32577 D47 1.68352 -0.00089 0.02353 -0.06520 -0.04142 1.64210 Item Value Threshold Converged? Maximum Force 0.006373 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.113286 0.001800 NO RMS Displacement 0.023087 0.001200 NO Predicted change in Energy=-1.710093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067192 0.595132 0.001601 2 6 0 0.185129 0.013690 0.211451 3 6 0 1.308945 0.825406 0.413151 4 6 0 1.170718 2.229473 0.396463 5 6 0 -0.085001 2.802038 0.167558 6 6 0 -1.203307 1.986612 -0.022480 7 1 0 3.042453 0.410224 1.621475 8 1 0 -1.940124 -0.038225 -0.150930 9 1 0 0.287828 -1.069280 0.212313 10 6 0 2.665641 0.248315 0.593550 11 6 0 2.377838 3.088567 0.630842 12 1 0 -0.191697 3.885370 0.131809 13 1 0 -2.179516 2.434720 -0.198373 14 1 0 2.228913 4.141107 0.313337 15 1 0 2.670270 3.072792 1.701171 16 1 0 2.686257 -0.843735 0.430947 17 8 0 3.536191 2.689356 -0.111953 18 16 0 3.807270 1.084008 -0.579319 19 8 0 3.304954 0.851383 -1.924720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396575 0.000000 3 C 2.422484 1.400903 0.000000 4 C 2.799147 2.432141 1.410954 0.000000 5 C 2.421296 2.801747 2.431147 1.398948 0.000000 6 C 1.398329 2.423820 2.801711 2.422909 1.397013 7 H 4.421240 3.210873 2.153479 2.883352 4.197097 8 H 1.089228 2.156552 3.408885 3.888371 3.407347 9 H 2.156559 1.087829 2.161678 3.419821 3.889487 10 C 3.795356 2.520712 1.485329 2.489705 3.777434 11 C 4.298999 3.799833 2.512333 1.500039 2.522362 12 H 3.407214 3.890790 3.419716 2.160604 1.089160 13 H 2.159013 3.408943 3.890143 3.408815 2.157735 14 H 4.851332 4.606843 3.442408 2.186557 2.677415 15 H 4.795411 4.213466 2.926251 2.159192 3.164932 16 H 4.042655 2.653111 2.164102 3.426756 4.587037 17 O 5.058636 4.300394 2.951383 2.462812 3.633710 18 S 4.933239 3.858860 2.700648 3.035729 4.319633 19 O 4.784562 3.872759 3.074145 3.441219 4.435592 6 7 8 9 10 6 C 0.000000 7 H 4.818098 0.000000 8 H 2.158556 5.307409 0.000000 9 H 3.408385 3.429669 2.481690 0.000000 10 C 4.286016 1.106720 4.674337 2.745067 0.000000 11 C 3.803385 2.931994 5.388209 4.672366 2.855040 12 H 2.156952 4.975487 4.304827 4.978452 4.648200 13 H 1.088450 5.888921 2.484959 4.305167 5.374296 14 H 4.066295 4.036404 5.921421 5.561128 3.927223 15 H 4.376684 2.689636 5.862119 5.004947 3.033895 16 H 4.831684 1.765402 4.731895 2.418912 1.104281 17 O 4.792149 2.905682 6.118107 4.978388 2.685940 18 S 5.121586 2.425371 5.871580 4.201167 1.837749 19 O 5.023114 3.583159 5.607902 4.166402 2.667226 11 12 13 14 15 11 C 0.000000 12 H 2.736137 0.000000 13 H 4.678097 2.482907 0.000000 14 H 1.109427 2.440842 4.754771 0.000000 15 H 1.109671 3.363635 5.247460 1.806150 0.000000 16 H 3.949440 5.544054 5.900853 5.007159 4.117391 17 O 1.432792 3.922629 5.722029 1.999357 2.045547 18 S 2.743359 4.934072 6.149077 3.554419 3.232440 19 O 3.520715 5.065664 5.963777 4.121777 4.299369 16 17 18 19 16 H 0.000000 17 O 3.674215 0.000000 18 S 2.448162 1.693829 0.000000 19 O 2.967385 2.591860 1.454834 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 -2.790939 -0.944833 -0.176788 2 6 0 -1.580176 -1.425935 0.326216 3 6 0 -0.509717 -0.546565 0.534433 4 6 0 -0.658419 0.822618 0.227811 5 6 0 -1.869496 1.291287 -0.292477 6 6 0 -2.936278 0.410690 -0.487844 7 1 0 1.020076 -0.657402 2.046028 8 1 0 -3.623037 -1.629909 -0.333958 9 1 0 -1.467491 -2.484415 0.550480 10 6 0 0.808671 -1.024774 1.023689 11 6 0 0.488779 1.757956 0.471113 12 1 0 -1.980732 2.343397 -0.551245 13 1 0 -3.878132 0.778361 -0.890898 14 1 0 0.379769 2.725140 -0.061335 15 1 0 0.612125 1.955574 1.556057 16 1 0 0.865670 -2.126202 1.078852 17 8 0 1.752288 1.272651 0.001095 18 16 0 2.109286 -0.379843 -0.103159 19 8 0 1.823791 -0.881366 -1.438640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9418635 0.7941633 0.6632339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5333757259 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 0.000479 -0.000338 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763928738385E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536967 -0.000305377 0.000032802 2 6 -0.000459030 -0.000658289 0.000310696 3 6 0.001216346 0.001442299 -0.000779012 4 6 0.001198667 -0.001258357 -0.000257385 5 6 -0.000114965 0.000597285 0.000241676 6 6 -0.000481134 0.000233563 -0.000100822 7 1 -0.000233918 -0.000187513 -0.000259942 8 1 0.000006077 -0.000096752 -0.000071028 9 1 -0.000059442 -0.000261916 -0.000085384 10 6 -0.000145220 -0.000113098 0.001712045 11 6 -0.000960223 0.000655374 -0.000559348 12 1 -0.000140326 0.000130450 0.000072301 13 1 0.000008596 0.000083643 0.000041075 14 1 -0.000095203 -0.000018735 -0.000447354 15 1 0.000430106 0.000112614 -0.000019795 16 1 0.000468026 0.000344946 -0.000757842 17 8 0.001320263 -0.004340431 0.001234502 18 16 -0.000712743 0.004926227 0.001553043 19 8 -0.000708909 -0.001285933 -0.001860227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004926227 RMS 0.001110263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606798 RMS 0.000530400 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.31D-04 DEPred=-1.71D-04 R= 3.10D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.2955D+00 5.8922D-01 Trust test= 3.10D+00 RLast= 1.96D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00696 0.01463 0.01622 0.01697 Eigenvalues --- 0.02077 0.02088 0.02109 0.02117 0.02119 Eigenvalues --- 0.02140 0.04399 0.05876 0.06700 0.07154 Eigenvalues --- 0.07943 0.09431 0.10465 0.11273 0.12248 Eigenvalues --- 0.13128 0.15997 0.15999 0.16001 0.16009 Eigenvalues --- 0.20591 0.22000 0.22424 0.22782 0.23410 Eigenvalues --- 0.24650 0.28354 0.30893 0.32567 0.32762 Eigenvalues --- 0.32934 0.33080 0.34852 0.34898 0.34972 Eigenvalues --- 0.34994 0.35419 0.36599 0.40160 0.41593 Eigenvalues --- 0.43084 0.44368 0.45815 0.46121 0.48111 Eigenvalues --- 0.88498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.89579763D-05. DidBck=F Rises=F En-DIIS coefs: 0.90907 0.00000 0.00000 0.09093 Iteration 1 RMS(Cart)= 0.03737831 RMS(Int)= 0.00193867 Iteration 2 RMS(Cart)= 0.00230522 RMS(Int)= 0.00042405 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00042403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 0.00058 -0.00017 0.00251 0.00240 2.64155 R2 2.64246 0.00059 0.00029 -0.00160 -0.00122 2.64124 R3 2.05834 0.00006 0.00002 0.00013 0.00015 2.05849 R4 2.64732 0.00125 0.00079 -0.00007 0.00070 2.64802 R5 2.05570 0.00026 0.00013 0.00051 0.00064 2.05634 R6 2.66632 -0.00071 -0.00067 0.00138 0.00064 2.66695 R7 2.80687 -0.00014 -0.00003 -0.00180 -0.00145 2.80541 R8 2.64363 0.00078 0.00032 0.00075 0.00100 2.64463 R9 2.83466 -0.00027 0.00010 -0.00204 -0.00227 2.83239 R10 2.63997 0.00053 -0.00016 0.00239 0.00226 2.64223 R11 2.05821 0.00014 0.00002 0.00058 0.00061 2.05882 R12 2.05687 0.00002 -0.00003 0.00016 0.00013 2.05700 R13 2.09140 -0.00035 -0.00077 0.00012 -0.00065 2.09075 R14 2.08679 -0.00022 0.00092 -0.00907 -0.00815 2.07864 R15 3.47284 -0.00018 0.00099 0.00524 0.00665 3.47949 R16 2.09651 0.00012 0.00016 -0.00100 -0.00084 2.09568 R17 2.09697 0.00009 -0.00042 0.00211 0.00169 2.09866 R18 2.70758 -0.00016 -0.00023 0.00426 0.00357 2.71115 R19 3.20087 -0.00361 -0.00030 -0.02579 -0.02620 3.17467 R20 2.74924 0.00217 0.00135 0.00696 0.00831 2.75754 A1 2.09922 -0.00012 -0.00002 -0.00165 -0.00163 2.09759 A2 2.09162 -0.00002 0.00003 -0.00063 -0.00063 2.09100 A3 2.09232 0.00014 0.00000 0.00228 0.00225 2.09458 A4 2.09410 -0.00004 0.00029 0.00241 0.00264 2.09674 A5 2.09353 -0.00008 -0.00012 -0.00219 -0.00228 2.09125 A6 2.09554 0.00012 -0.00017 -0.00023 -0.00036 2.09517 A7 2.09013 0.00002 -0.00056 -0.00003 -0.00066 2.08947 A8 2.12363 0.00023 -0.00126 -0.00484 -0.00581 2.11782 A9 2.06866 -0.00025 0.00189 0.00471 0.00645 2.07512 A10 2.09112 0.00018 0.00049 -0.00301 -0.00231 2.08880 A11 2.08201 -0.00005 -0.00061 0.01688 0.01541 2.09742 A12 2.11005 -0.00013 0.00013 -0.01390 -0.01316 2.09690 A13 2.09659 0.00001 -0.00002 0.00342 0.00325 2.09984 A14 2.09485 0.00011 -0.00001 0.00020 0.00027 2.09512 A15 2.09173 -0.00012 0.00003 -0.00361 -0.00351 2.08822 A16 2.09505 -0.00005 -0.00016 -0.00106 -0.00122 2.09383 A17 2.09412 0.00011 0.00006 0.00203 0.00210 2.09622 A18 2.09397 -0.00006 0.00010 -0.00097 -0.00087 2.09310 A19 1.94653 0.00004 -0.00022 0.00474 0.00427 1.95080 A20 1.96426 0.00044 -0.00129 0.01082 0.00927 1.97353 A21 1.88938 -0.00032 0.00522 -0.02708 -0.02097 1.86841 A22 1.84947 0.00011 0.00039 0.00087 0.00132 1.85079 A23 1.89098 0.00026 0.00126 0.00752 0.00849 1.89947 A24 1.92211 -0.00055 -0.00565 0.00410 -0.00171 1.92040 A25 1.97209 0.00002 0.00037 -0.00548 -0.00473 1.96736 A26 1.93332 0.00039 0.00112 0.00008 0.00181 1.93513 A27 1.99326 -0.00037 -0.00371 0.02011 0.01420 2.00746 A28 1.90171 0.00008 -0.00005 0.00344 0.00326 1.90496 A29 1.79722 0.00019 -0.00095 0.00685 0.00666 1.80388 A30 1.85775 -0.00033 0.00330 -0.02610 -0.02215 1.83560 A31 2.13708 0.00069 -0.00346 0.01301 0.00704 2.14412 A32 1.72690 0.00001 0.00522 -0.01762 -0.01299 1.71391 A33 1.87864 -0.00047 -0.00083 -0.01388 -0.01420 1.86444 A34 1.92992 0.00097 -0.00175 0.04252 0.04074 1.97066 D1 0.01192 -0.00002 -0.00055 -0.00138 -0.00193 0.00999 D2 -3.12345 -0.00003 -0.00039 -0.00012 -0.00057 -3.12402 D3 -3.13724 -0.00001 -0.00033 -0.00176 -0.00206 -3.13930 D4 0.01058 -0.00003 -0.00017 -0.00049 -0.00070 0.00988 D5 -0.00320 0.00004 0.00066 0.00316 0.00386 0.00066 D6 3.12871 0.00004 0.00116 0.00381 0.00495 3.13366 D7 -3.13722 0.00004 0.00044 0.00355 0.00400 -3.13322 D8 -0.00531 0.00004 0.00093 0.00420 0.00509 -0.00022 D9 -0.00561 -0.00005 -0.00032 -0.00413 -0.00451 -0.01012 D10 -3.10458 -0.00017 -0.00427 0.00013 -0.00432 -3.10889 D11 3.12975 -0.00003 -0.00048 -0.00541 -0.00588 3.12387 D12 0.03078 -0.00016 -0.00443 -0.00114 -0.00568 0.02510 D13 -0.00935 0.00008 0.00109 0.00790 0.00903 -0.00032 D14 3.12819 0.00005 0.00160 -0.00124 0.00054 3.12873 D15 3.09096 0.00022 0.00492 0.00355 0.00854 3.09950 D16 -0.05469 0.00019 0.00543 -0.00560 0.00005 -0.05463 D17 -1.95801 0.00017 0.01630 -0.00733 0.00910 -1.94890 D18 0.11793 0.00065 0.01577 0.00443 0.02020 0.13814 D19 2.24645 0.00002 0.01135 -0.00221 0.00945 2.25590 D20 1.22571 0.00004 0.01239 -0.00301 0.00946 1.23517 D21 -2.98154 0.00051 0.01187 0.00876 0.02056 -2.96098 D22 -0.85302 -0.00011 0.00744 0.00212 0.00981 -0.84322 D23 0.01809 -0.00006 -0.00099 -0.00614 -0.00712 0.01096 D24 -3.11775 -0.00008 -0.00146 -0.00900 -0.01039 -3.12814 D25 -3.11939 -0.00003 -0.00150 0.00308 0.00129 -3.11809 D26 0.02796 -0.00005 -0.00197 0.00022 -0.00198 0.02599 D27 2.85242 -0.00029 0.00364 -0.08224 -0.07904 2.77337 D28 -1.29142 0.00012 0.00469 -0.08165 -0.07687 -1.36829 D29 0.80574 -0.00029 0.00715 -0.10147 -0.09447 0.71127 D30 -0.29327 -0.00032 0.00415 -0.09146 -0.08755 -0.38082 D31 1.84608 0.00009 0.00520 -0.09087 -0.08537 1.76071 D32 -2.33995 -0.00031 0.00766 -0.11069 -0.10298 -2.44292 D33 -0.01187 0.00000 0.00011 0.00061 0.00069 -0.01117 D34 3.13941 0.00000 -0.00038 -0.00005 -0.00041 3.13900 D35 3.12398 0.00002 0.00058 0.00349 0.00396 3.12794 D36 -0.00793 0.00002 0.00009 0.00282 0.00286 -0.00507 D37 0.97094 0.00045 -0.02856 0.09272 0.06370 1.03464 D38 -1.03702 -0.00046 -0.02859 0.05800 0.02908 -1.00794 D39 -1.14256 0.00043 -0.03239 0.09847 0.06595 -1.07661 D40 3.13267 -0.00048 -0.03241 0.06376 0.03133 -3.11919 D41 3.12512 0.00045 -0.03052 0.09097 0.06050 -3.09757 D42 1.11716 -0.00047 -0.03055 0.05625 0.02588 1.14304 D43 -0.49561 0.00035 -0.03611 0.22859 0.19235 -0.30326 D44 -2.64046 0.00040 -0.03396 0.21930 0.18536 -2.45509 D45 1.64332 0.00036 -0.03477 0.22266 0.18752 1.83084 D46 -0.32577 -0.00046 0.04279 -0.21157 -0.16923 -0.49500 D47 1.64210 -0.00066 0.04371 -0.22146 -0.17825 1.46384 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.186399 0.001800 NO RMS Displacement 0.037199 0.001200 NO Predicted change in Energy=-3.824815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064020 0.593558 0.000947 2 6 0 0.189603 0.011010 0.208414 3 6 0 1.316209 0.819383 0.410548 4 6 0 1.181853 2.224135 0.391535 5 6 0 -0.075712 2.797041 0.170516 6 6 0 -1.198020 1.984676 -0.017825 7 1 0 3.043919 0.378755 1.621880 8 1 0 -1.936589 -0.039970 -0.153497 9 1 0 0.289939 -1.072521 0.205541 10 6 0 2.666703 0.230315 0.592443 11 6 0 2.377081 3.098425 0.622960 12 1 0 -0.184001 3.880755 0.142146 13 1 0 -2.173583 2.436977 -0.186851 14 1 0 2.239915 4.125129 0.226840 15 1 0 2.622447 3.155085 1.704598 16 1 0 2.691525 -0.854649 0.413103 17 8 0 3.584558 2.656316 -0.013315 18 16 0 3.793463 1.089806 -0.583120 19 8 0 3.240280 0.892730 -1.918972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.425749 1.401273 0.000000 4 C 2.802729 2.432287 1.411291 0.000000 5 C 2.420918 2.798892 2.430266 1.399479 0.000000 6 C 1.397683 2.423229 2.804061 2.426667 1.398207 7 H 4.421394 3.206282 2.155565 2.895940 4.205551 8 H 1.089306 2.157375 3.411353 3.892032 3.408295 9 H 2.156590 1.088170 2.162073 3.420241 3.886957 10 C 3.794748 2.516267 1.484561 2.494086 3.779808 11 C 4.301446 3.806448 2.522817 1.498836 2.512316 12 H 3.405883 3.888303 3.419747 2.161513 1.089481 13 H 2.159767 3.409721 3.892575 3.411566 2.158337 14 H 4.841385 4.596748 3.437286 2.181833 2.670041 15 H 4.801446 4.247647 2.972596 2.160118 3.124366 16 H 4.046145 2.655349 2.166537 3.429065 4.588168 17 O 5.085710 4.309586 2.949473 2.474606 3.667584 18 S 4.917574 3.844234 2.682777 3.009512 4.295712 19 O 4.722562 3.822281 3.022266 3.368710 4.357541 6 7 8 9 10 6 C 0.000000 7 H 4.823034 0.000000 8 H 2.159418 5.304032 0.000000 9 H 3.407399 3.420033 2.480422 0.000000 10 C 4.287924 1.106375 4.671164 2.737898 0.000000 11 C 3.798998 2.973066 5.390748 4.682648 2.882858 12 H 2.156140 4.987292 4.304771 4.976302 4.653493 13 H 1.088517 5.893226 2.488483 4.305750 5.376339 14 H 4.057190 4.077729 5.910659 5.551434 3.935148 15 H 4.351156 2.809358 5.869046 5.055731 3.129398 16 H 4.834876 1.762558 4.733305 2.420365 1.099966 17 O 4.829510 2.855422 6.145947 4.980626 2.663622 18 S 5.102475 2.435043 5.856148 4.191936 1.841267 19 O 4.950274 3.583345 5.548585 4.132829 2.659885 11 12 13 14 15 11 C 0.000000 12 H 2.720728 0.000000 13 H 4.669245 2.480155 0.000000 14 H 1.108984 2.437675 4.743412 0.000000 15 H 1.110565 3.293023 5.205301 1.808614 0.000000 16 H 3.971110 5.546721 5.904576 5.003682 4.213158 17 O 1.434680 3.965533 5.764929 2.005779 2.031171 18 S 2.737759 4.912802 6.130052 3.504673 3.297016 19 O 3.474424 4.990210 5.890234 4.006699 4.316275 16 17 18 19 16 H 0.000000 17 O 3.647768 0.000000 18 S 2.446964 1.679962 0.000000 19 O 2.965306 2.619215 1.459229 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 -2.793790 -0.926540 -0.159903 2 6 0 -1.582090 -1.415585 0.336678 3 6 0 -0.500732 -0.546548 0.534178 4 6 0 -0.636373 0.822174 0.218038 5 6 0 -1.849939 1.298988 -0.290338 6 6 0 -2.929061 0.428877 -0.473056 7 1 0 1.031505 -0.684613 2.044028 8 1 0 -3.631595 -1.606493 -0.309348 9 1 0 -1.478144 -2.474861 0.563049 10 6 0 0.810575 -1.043783 1.021163 11 6 0 0.508285 1.763810 0.440724 12 1 0 -1.957151 2.352074 -0.548180 13 1 0 -3.870880 0.806954 -0.866633 14 1 0 0.426887 2.688180 -0.166532 15 1 0 0.591480 2.038872 1.513466 16 1 0 0.865820 -2.141451 1.065877 17 8 0 1.798028 1.245969 0.084760 18 16 0 2.094748 -0.393934 -0.127252 19 8 0 1.745081 -0.866478 -1.462836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9415610 0.7999179 0.6682547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8462817214 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001950 -0.002904 0.004251 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768534196167E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.000599608 -0.000787820 0.000145542 2 6 -0.001394865 -0.000218123 0.000081259 3 6 -0.000214893 0.000881792 -0.000131379 4 6 0.000357691 -0.001621518 0.000097663 5 6 -0.001183511 0.000176494 0.000070157 6 6 0.000505322 0.000852391 0.000121136 7 1 -0.000135443 0.000200243 -0.000529625 8 1 0.000065172 0.000040258 0.000007583 9 1 -0.000003042 -0.000091969 0.000039606 10 6 0.000677639 0.002289383 0.000560563 11 6 0.000130923 0.000984420 0.000350496 12 1 -0.000012047 -0.000002610 -0.000088306 13 1 0.000097991 -0.000024365 0.000004050 14 1 -0.000127951 0.000253299 -0.000330337 15 1 -0.000068079 0.000169061 0.000025366 16 1 -0.000043259 -0.001441188 -0.000818953 17 8 -0.000164941 -0.002777150 -0.000351094 18 16 0.000373894 0.000530879 -0.000516566 19 8 0.000539790 0.000586525 0.001262840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777150 RMS 0.000729022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765246 RMS 0.000439889 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.61D-04 DEPred=-3.82D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 3.2955D+00 1.4536D+00 Trust test= 1.20D+00 RLast= 4.85D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00560 0.01473 0.01606 0.01699 Eigenvalues --- 0.02078 0.02091 0.02111 0.02117 0.02119 Eigenvalues --- 0.02140 0.04493 0.05917 0.06729 0.07159 Eigenvalues --- 0.08084 0.09265 0.10759 0.11423 0.12327 Eigenvalues --- 0.13145 0.15997 0.15999 0.16001 0.16010 Eigenvalues --- 0.20893 0.21999 0.22548 0.22726 0.23572 Eigenvalues --- 0.24641 0.28259 0.30987 0.32471 0.32750 Eigenvalues --- 0.32929 0.33339 0.34854 0.34902 0.34951 Eigenvalues --- 0.35001 0.35122 0.36406 0.40074 0.41598 Eigenvalues --- 0.43437 0.44522 0.45816 0.46492 0.47922 Eigenvalues --- 0.89755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.06627513D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47288 -0.49875 -0.31818 0.57284 -0.22879 Iteration 1 RMS(Cart)= 0.02561249 RMS(Int)= 0.00090477 Iteration 2 RMS(Cart)= 0.00084482 RMS(Int)= 0.00059706 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00059706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00066 0.00049 -0.00212 -0.00151 2.64003 R2 2.64124 0.00059 -0.00005 0.00046 0.00062 2.64186 R3 2.05849 -0.00008 0.00010 -0.00043 -0.00033 2.05816 R4 2.64802 0.00084 -0.00017 0.00251 0.00224 2.65027 R5 2.05634 0.00009 0.00032 0.00012 0.00044 2.05678 R6 2.66695 -0.00081 -0.00184 0.00080 -0.00093 2.66603 R7 2.80541 0.00059 -0.00160 0.00260 0.00119 2.80661 R8 2.64463 0.00066 0.00071 0.00144 0.00204 2.64668 R9 2.83239 0.00051 -0.00176 0.00314 0.00151 2.83390 R10 2.64223 -0.00065 0.00070 -0.00232 -0.00152 2.64071 R11 2.05882 0.00000 0.00038 -0.00027 0.00010 2.05892 R12 2.05700 -0.00010 0.00010 -0.00050 -0.00040 2.05660 R13 2.09075 -0.00051 -0.00117 -0.00105 -0.00222 2.08852 R14 2.07864 0.00155 -0.00147 0.00374 0.00228 2.08091 R15 3.47949 -0.00025 0.00407 -0.00380 0.00013 3.47962 R16 2.09568 0.00037 -0.00020 0.00114 0.00095 2.09662 R17 2.09866 0.00002 0.00015 0.00076 0.00091 2.09957 R18 2.71115 0.00055 0.00076 0.00204 0.00266 2.71382 R19 3.17467 -0.00177 -0.01010 -0.00638 -0.01676 3.15791 R20 2.75754 -0.00144 0.00274 -0.00157 0.00117 2.75872 A1 2.09759 0.00006 -0.00080 0.00029 -0.00042 2.09717 A2 2.09100 -0.00003 -0.00037 0.00006 -0.00035 2.09065 A3 2.09458 -0.00002 0.00117 -0.00037 0.00076 2.09533 A4 2.09674 -0.00018 0.00121 -0.00021 0.00076 2.09750 A5 2.09125 0.00008 -0.00074 -0.00005 -0.00068 2.09057 A6 2.09517 0.00009 -0.00047 0.00026 -0.00009 2.09509 A7 2.08947 0.00006 -0.00013 -0.00036 -0.00037 2.08910 A8 2.11782 0.00041 -0.00379 -0.00072 -0.00352 2.11430 A9 2.07512 -0.00047 0.00408 0.00123 0.00418 2.07930 A10 2.08880 0.00013 -0.00049 -0.00054 -0.00087 2.08793 A11 2.09742 -0.00017 0.00576 0.00430 0.00884 2.10626 A12 2.09690 0.00004 -0.00529 -0.00375 -0.00801 2.08889 A13 2.09984 -0.00020 0.00104 0.00003 0.00082 2.10066 A14 2.09512 0.00013 0.00030 0.00000 0.00043 2.09555 A15 2.08822 0.00007 -0.00133 -0.00004 -0.00125 2.08697 A16 2.09383 0.00013 -0.00077 0.00078 0.00009 2.09392 A17 2.09622 -0.00005 0.00110 -0.00046 0.00060 2.09682 A18 2.09310 -0.00008 -0.00032 -0.00033 -0.00070 2.09241 A19 1.95080 -0.00032 0.00016 -0.00083 -0.00104 1.94976 A20 1.97353 -0.00037 0.00010 -0.00141 -0.00055 1.97298 A21 1.86841 0.00122 -0.00072 0.00553 0.00387 1.87228 A22 1.85079 0.00043 0.00096 0.00317 0.00413 1.85492 A23 1.89947 -0.00051 0.00102 -0.00218 -0.00109 1.89838 A24 1.92040 -0.00050 -0.00137 -0.00463 -0.00562 1.91478 A25 1.96736 0.00001 -0.00123 -0.00208 -0.00260 1.96476 A26 1.93513 -0.00003 0.00097 -0.00070 0.00049 1.93562 A27 2.00746 -0.00018 0.00586 0.00133 0.00508 2.01254 A28 1.90496 0.00002 0.00172 -0.00011 0.00148 1.90644 A29 1.80388 0.00035 0.00098 0.00194 0.00344 1.80732 A30 1.83560 -0.00016 -0.00875 -0.00015 -0.00811 1.82749 A31 2.14412 0.00118 0.00541 0.00834 0.01027 2.15440 A32 1.71391 -0.00090 -0.00262 -0.00449 -0.00956 1.70435 A33 1.86444 0.00036 -0.00687 0.00645 -0.00027 1.86417 A34 1.97066 -0.00026 0.01112 0.00016 0.01140 1.98206 D1 0.00999 0.00002 -0.00188 0.00060 -0.00126 0.00873 D2 -3.12402 0.00006 -0.00206 0.00134 -0.00074 -3.12475 D3 -3.13930 -0.00003 -0.00107 -0.00148 -0.00253 3.14135 D4 0.00988 0.00001 -0.00126 -0.00074 -0.00201 0.00787 D5 0.00066 -0.00007 0.00123 -0.00151 -0.00025 0.00041 D6 3.13366 -0.00005 0.00224 -0.00273 -0.00050 3.13316 D7 -3.13322 -0.00002 0.00043 0.00058 0.00103 -3.13219 D8 -0.00022 0.00000 0.00144 -0.00064 0.00078 0.00056 D9 -0.01012 0.00010 0.00025 0.00227 0.00245 -0.00767 D10 -3.10889 0.00012 -0.00465 -0.00187 -0.00656 -3.11546 D11 3.12387 0.00006 0.00043 0.00152 0.00193 3.12579 D12 0.02510 0.00008 -0.00447 -0.00262 -0.00709 0.01801 D13 -0.00032 -0.00018 0.00201 -0.00422 -0.00213 -0.00245 D14 3.12873 -0.00019 -0.00286 -0.00248 -0.00524 3.12349 D15 3.09950 -0.00017 0.00644 -0.00023 0.00651 3.10601 D16 -0.05463 -0.00019 0.00157 0.00151 0.00340 -0.05123 D17 -1.94890 0.00008 0.01359 0.01270 0.02624 -1.92267 D18 0.13814 0.00014 0.01516 0.01522 0.03045 0.16858 D19 2.25590 0.00012 0.01298 0.01236 0.02573 2.28162 D20 1.23517 0.00009 0.00894 0.00864 0.01738 1.25255 D21 -2.96098 0.00015 0.01051 0.01115 0.02159 -2.93939 D22 -0.84322 0.00013 0.00833 0.00829 0.01687 -0.82635 D23 0.01096 0.00013 -0.00265 0.00333 0.00063 0.01160 D24 -3.12814 0.00009 -0.00361 0.00458 0.00097 -3.12718 D25 -3.11809 0.00015 0.00220 0.00153 0.00359 -3.11450 D26 0.02599 0.00011 0.00125 0.00278 0.00392 0.02991 D27 2.77337 -0.00023 -0.03044 -0.02835 -0.05891 2.71447 D28 -1.36829 -0.00022 -0.02836 -0.03052 -0.05849 -1.42678 D29 0.71127 -0.00057 -0.03491 -0.03031 -0.06518 0.64609 D30 -0.38082 -0.00025 -0.03531 -0.02658 -0.06197 -0.44279 D31 1.76071 -0.00023 -0.03323 -0.02874 -0.06155 1.69915 D32 -2.44292 -0.00059 -0.03979 -0.02854 -0.06824 -2.51117 D33 -0.01117 -0.00001 0.00107 -0.00048 0.00056 -0.01061 D34 3.13900 -0.00003 0.00005 0.00074 0.00080 3.13979 D35 3.12794 0.00003 0.00202 -0.00172 0.00023 3.12817 D36 -0.00507 0.00001 0.00100 -0.00050 0.00047 -0.00460 D37 1.03464 -0.00031 0.01077 0.00064 0.01026 1.04490 D38 -1.00794 0.00023 0.00184 0.00028 0.00186 -1.00608 D39 -1.07661 -0.00035 0.01089 -0.00037 0.00986 -1.06675 D40 -3.11919 0.00019 0.00196 -0.00072 0.00146 -3.11773 D41 -3.09757 -0.00029 0.00975 -0.00037 0.00863 -3.08893 D42 1.14304 0.00025 0.00083 -0.00072 0.00023 1.14327 D43 -0.30326 0.00032 0.05928 0.04209 0.10212 -0.20115 D44 -2.45509 0.00016 0.05677 0.04252 0.09987 -2.35522 D45 1.83084 0.00006 0.05789 0.04191 0.09997 1.93081 D46 -0.49500 0.00033 -0.04651 -0.02660 -0.07236 -0.56736 D47 1.46384 0.00018 -0.05229 -0.02154 -0.07394 1.38991 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.117797 0.001800 NO RMS Displacement 0.025652 0.001200 NO Predicted change in Energy=-1.006605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067248 0.592932 0.010429 2 6 0 0.186506 0.009481 0.208984 3 6 0 1.317054 0.816564 0.402306 4 6 0 1.184229 2.221006 0.386127 5 6 0 -0.075599 2.794978 0.174090 6 6 0 -1.199515 1.984566 -0.006965 7 1 0 3.034439 0.348537 1.616118 8 1 0 -1.940906 -0.039928 -0.139295 9 1 0 0.284978 -1.074452 0.205699 10 6 0 2.665079 0.219763 0.582457 11 6 0 2.374240 3.104805 0.613443 12 1 0 -0.184076 3.878757 0.146797 13 1 0 -2.175068 2.438758 -0.169497 14 1 0 2.248927 4.111636 0.164504 15 1 0 2.586941 3.211907 1.698666 16 1 0 2.688151 -0.862196 0.378964 17 8 0 3.606192 2.633925 0.045182 18 16 0 3.807594 1.092491 -0.567989 19 8 0 3.263653 0.923422 -1.912126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397046 0.000000 3 C 2.426618 1.402460 0.000000 4 C 2.803733 2.432627 1.410801 0.000000 5 C 2.420570 2.798019 2.430162 1.400560 0.000000 6 C 1.398013 2.422529 2.804434 2.427480 1.397404 7 H 4.411553 3.194637 2.154483 2.905563 4.211515 8 H 1.089132 2.156299 3.411923 3.892860 3.407972 9 H 2.155647 1.088402 2.163279 3.420709 3.886323 10 C 3.794303 2.515358 1.485193 2.497286 3.782831 11 C 4.303134 3.811928 2.529479 1.499633 2.508133 12 H 3.405177 3.887479 3.419898 2.162793 1.089536 13 H 2.160257 3.409056 3.892735 3.411892 2.157015 14 H 4.837565 4.591649 3.432556 2.181097 2.671536 15 H 4.802319 4.270453 3.005134 2.161538 3.096333 16 H 4.044284 2.654608 2.167646 3.430447 4.588595 17 O 5.099794 4.313790 2.944569 2.480454 3.687565 18 S 4.934390 3.858611 2.687080 3.010968 4.304455 19 O 4.749962 3.847496 3.026097 3.360015 4.359544 6 7 8 9 10 6 C 0.000000 7 H 4.820514 0.000000 8 H 2.160034 5.290221 0.000000 9 H 3.406836 3.402016 2.478673 0.000000 10 C 4.289176 1.105199 4.669418 2.735292 0.000000 11 C 3.796256 3.006365 5.392257 4.690144 2.899830 12 H 2.154697 4.998019 4.303997 4.975717 4.657866 13 H 1.088306 5.890365 2.489905 4.305257 5.377396 14 H 4.055316 4.109152 5.906140 5.545657 3.936311 15 H 4.330449 2.899303 5.869747 5.089289 3.194520 16 H 4.833936 1.765315 4.729999 2.418742 1.101170 17 O 4.849660 2.831561 6.160667 4.980792 2.646230 18 S 5.116804 2.433426 5.874641 4.207500 1.841337 19 O 4.967447 3.582114 5.581972 4.165236 2.660145 11 12 13 14 15 11 C 0.000000 12 H 2.713253 0.000000 13 H 4.663991 2.477435 0.000000 14 H 1.109486 2.444188 4.741499 0.000000 15 H 1.111046 3.245230 5.173443 1.810364 0.000000 16 H 3.986303 5.547993 5.903220 4.997791 4.283710 17 O 1.436090 3.990747 5.788535 2.009984 2.026560 18 S 2.738556 4.920125 6.145199 3.475806 3.334613 19 O 3.453692 4.985982 5.908696 3.937864 4.328155 16 17 18 19 16 H 0.000000 17 O 3.630023 0.000000 18 S 2.443496 1.671095 0.000000 19 O 2.961203 2.621871 1.459849 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 -2.804813 -0.921709 -0.154443 2 6 0 -1.591477 -1.416714 0.329836 3 6 0 -0.502864 -0.552985 0.519017 4 6 0 -0.635557 0.816969 0.209212 5 6 0 -1.852928 1.299881 -0.287149 6 6 0 -2.936745 0.435467 -0.462836 7 1 0 1.022058 -0.723932 2.031363 8 1 0 -3.645994 -1.598229 -0.299160 9 1 0 -1.490784 -2.477208 0.553064 10 6 0 0.806448 -1.061735 1.001379 11 6 0 0.506779 1.764340 0.424745 12 1 0 -1.959098 2.353995 -0.541432 13 1 0 -3.879686 0.819279 -0.847493 14 1 0 0.445146 2.660844 -0.225980 15 1 0 0.559976 2.086043 1.486865 16 1 0 0.861492 -2.161383 1.019290 17 8 0 1.809184 1.230582 0.139790 18 16 0 2.101127 -0.393442 -0.124547 19 8 0 1.757791 -0.836259 -1.472580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525486 0.7957179 0.6653448 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7380347227 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003811 0.000698 0.000351 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770167026768E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486608 -0.000691606 -0.000011394 2 6 -0.000680910 -0.000041453 -0.000027977 3 6 -0.000156582 0.000591745 0.000383568 4 6 0.000554036 -0.001335695 0.000197429 5 6 -0.000768705 0.000128115 0.000031366 6 6 0.000351746 0.000726359 0.000041660 7 1 0.000012681 0.000190174 -0.000066981 8 1 -0.000084286 0.000077558 0.000065192 9 1 0.000103928 0.000035549 0.000076699 10 6 0.000251299 0.001495209 -0.000784814 11 6 0.000357118 0.000352630 -0.000030987 12 1 0.000108940 -0.000008859 -0.000021821 13 1 -0.000074124 -0.000074260 0.000009624 14 1 -0.000126826 -0.000017198 -0.000199341 15 1 -0.000094600 0.000047097 -0.000233645 16 1 -0.000296437 -0.000989970 -0.000348153 17 8 -0.000676932 0.000144265 0.000129633 18 16 0.000165393 -0.001411530 -0.000807691 19 8 0.000567651 0.000781871 0.001597632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597632 RMS 0.000535196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773057 RMS 0.000317770 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.63D-04 DEPred=-1.01D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.2955D+00 7.9019D-01 Trust test= 1.62D+00 RLast= 2.63D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00467 0.01473 0.01595 0.01695 Eigenvalues --- 0.02078 0.02085 0.02110 0.02118 0.02119 Eigenvalues --- 0.02146 0.04463 0.05888 0.06761 0.07151 Eigenvalues --- 0.07726 0.09361 0.10340 0.11251 0.12344 Eigenvalues --- 0.13163 0.15999 0.16000 0.16003 0.16054 Eigenvalues --- 0.20565 0.21788 0.22000 0.22671 0.23684 Eigenvalues --- 0.24617 0.28217 0.31049 0.32472 0.32729 Eigenvalues --- 0.32917 0.33094 0.34848 0.34901 0.34966 Eigenvalues --- 0.35002 0.35394 0.37556 0.39894 0.41597 Eigenvalues --- 0.43800 0.44355 0.45579 0.45838 0.47818 Eigenvalues --- 0.87934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68382820D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13334 -1.59416 0.78542 -0.25753 -0.06707 Iteration 1 RMS(Cart)= 0.03089210 RMS(Int)= 0.00072982 Iteration 2 RMS(Cart)= 0.00085483 RMS(Int)= 0.00023777 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00023777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64003 -0.00039 -0.00277 0.00104 -0.00167 2.63837 R2 2.64186 0.00048 0.00019 0.00188 0.00218 2.64404 R3 2.05816 0.00001 -0.00049 0.00052 0.00003 2.05820 R4 2.65027 0.00025 0.00123 0.00143 0.00263 2.65289 R5 2.05678 -0.00003 0.00006 0.00014 0.00020 2.05698 R6 2.66603 -0.00082 -0.00093 -0.00227 -0.00338 2.66265 R7 2.80661 -0.00007 0.00071 -0.00121 -0.00041 2.80620 R8 2.64668 0.00041 0.00132 0.00180 0.00306 2.64973 R9 2.83390 0.00012 0.00213 -0.00151 0.00046 2.83435 R10 2.64071 -0.00037 -0.00265 0.00094 -0.00167 2.63904 R11 2.05892 -0.00002 -0.00020 0.00024 0.00004 2.05897 R12 2.05660 0.00003 -0.00053 0.00063 0.00011 2.05671 R13 2.08852 -0.00004 -0.00214 0.00116 -0.00098 2.08755 R14 2.08091 0.00103 0.00365 0.00143 0.00509 2.08600 R15 3.47962 -0.00039 -0.00040 -0.00311 -0.00341 3.47621 R16 2.09662 0.00008 0.00093 -0.00034 0.00059 2.09722 R17 2.09957 -0.00024 0.00058 -0.00142 -0.00084 2.09873 R18 2.71382 -0.00022 0.00267 -0.00381 -0.00121 2.71261 R19 3.15791 0.00025 -0.01043 0.00035 -0.01000 3.14792 R20 2.75872 -0.00177 -0.00019 -0.00175 -0.00194 2.75678 A1 2.09717 -0.00003 -0.00008 -0.00069 -0.00073 2.09644 A2 2.09065 0.00012 -0.00013 0.00153 0.00137 2.09202 A3 2.09533 -0.00009 0.00020 -0.00080 -0.00062 2.09471 A4 2.09750 -0.00006 0.00051 0.00059 0.00099 2.09849 A5 2.09057 0.00015 -0.00014 0.00084 0.00075 2.09131 A6 2.09509 -0.00009 -0.00037 -0.00140 -0.00172 2.09337 A7 2.08910 0.00013 -0.00040 0.00017 -0.00021 2.08889 A8 2.11430 0.00009 -0.00386 -0.00156 -0.00496 2.10935 A9 2.07930 -0.00022 0.00451 0.00141 0.00536 2.08465 A10 2.08793 0.00008 -0.00065 0.00003 -0.00046 2.08748 A11 2.10626 0.00018 0.00719 0.00380 0.01022 2.11648 A12 2.08889 -0.00026 -0.00655 -0.00390 -0.00982 2.07906 A13 2.10066 -0.00010 0.00039 0.00058 0.00081 2.10147 A14 2.09555 -0.00006 0.00009 -0.00136 -0.00119 2.09436 A15 2.08697 0.00015 -0.00048 0.00079 0.00039 2.08735 A16 2.09392 -0.00002 0.00026 -0.00068 -0.00041 2.09351 A17 2.09682 -0.00009 0.00010 -0.00074 -0.00065 2.09618 A18 2.09241 0.00011 -0.00037 0.00144 0.00107 2.09348 A19 1.94976 -0.00026 -0.00249 -0.00162 -0.00417 1.94559 A20 1.97298 -0.00042 -0.00328 -0.00261 -0.00574 1.96723 A21 1.87228 0.00085 0.01000 0.00336 0.01328 1.88556 A22 1.85492 0.00026 0.00355 0.00074 0.00425 1.85917 A23 1.89838 -0.00047 -0.00255 -0.00268 -0.00533 1.89305 A24 1.91478 0.00002 -0.00565 0.00276 -0.00272 1.91206 A25 1.96476 -0.00009 -0.00271 -0.00114 -0.00356 1.96120 A26 1.93562 -0.00013 -0.00003 -0.00025 -0.00005 1.93557 A27 2.01254 0.00015 0.00315 0.00335 0.00536 2.01790 A28 1.90644 0.00008 0.00044 0.00177 0.00213 1.90857 A29 1.80732 0.00019 0.00179 0.00066 0.00282 1.81014 A30 1.82749 -0.00019 -0.00259 -0.00452 -0.00672 1.82077 A31 2.15440 0.00020 0.01056 -0.00035 0.00904 2.16344 A32 1.70435 -0.00033 -0.00350 -0.00030 -0.00434 1.70001 A33 1.86417 0.00022 0.00163 0.00223 0.00385 1.86802 A34 1.98206 -0.00063 0.00303 -0.00423 -0.00110 1.98096 D1 0.00873 0.00003 -0.00058 0.00043 -0.00014 0.00859 D2 -3.12475 0.00002 0.00042 -0.00364 -0.00324 -3.12799 D3 3.14135 0.00004 -0.00243 0.00535 0.00294 -3.13890 D4 0.00787 0.00003 -0.00143 0.00128 -0.00017 0.00770 D5 0.00041 -0.00003 -0.00076 0.00042 -0.00031 0.00009 D6 3.13316 0.00000 -0.00228 0.00399 0.00171 3.13487 D7 -3.13219 -0.00005 0.00110 -0.00452 -0.00340 -3.13559 D8 0.00056 -0.00002 -0.00042 -0.00095 -0.00138 -0.00081 D9 -0.00767 0.00003 0.00272 -0.00166 0.00102 -0.00665 D10 -3.11546 0.00010 -0.00429 -0.00227 -0.00660 -3.12205 D11 3.12579 0.00004 0.00172 0.00244 0.00414 3.12993 D12 0.01801 0.00012 -0.00529 0.00182 -0.00348 0.01453 D13 -0.00245 -0.00008 -0.00352 0.00202 -0.00145 -0.00390 D14 3.12349 -0.00008 -0.00187 -0.00393 -0.00562 3.11787 D15 3.10601 -0.00015 0.00320 0.00256 0.00586 3.11188 D16 -0.05123 -0.00015 0.00485 -0.00339 0.00169 -0.04954 D17 -1.92267 0.00006 0.02658 0.00983 0.03644 -1.88622 D18 0.16858 -0.00008 0.02709 0.00778 0.03495 0.20353 D19 2.28162 0.00026 0.02487 0.01192 0.03704 2.31867 D20 1.25255 0.00013 0.01969 0.00924 0.02895 1.28150 D21 -2.93939 -0.00001 0.02021 0.00720 0.02745 -2.91193 D22 -0.82635 0.00033 0.01798 0.01134 0.02955 -0.79680 D23 0.01160 0.00008 0.00221 -0.00118 0.00101 0.01261 D24 -3.12718 0.00004 0.00425 -0.00426 -0.00001 -3.12719 D25 -3.11450 0.00007 0.00036 0.00464 0.00491 -3.10959 D26 0.02991 0.00004 0.00239 0.00156 0.00390 0.03381 D27 2.71447 -0.00011 -0.04509 -0.01449 -0.05976 2.65471 D28 -1.42678 -0.00017 -0.04651 -0.01319 -0.05959 -1.48637 D29 0.64609 -0.00041 -0.04772 -0.01695 -0.06469 0.58140 D30 -0.44279 -0.00011 -0.04334 -0.02041 -0.06383 -0.50662 D31 1.69915 -0.00016 -0.04476 -0.01911 -0.06366 1.63549 D32 -2.51117 -0.00040 -0.04597 -0.02287 -0.06876 -2.57993 D33 -0.01061 -0.00002 -0.00008 -0.00004 -0.00013 -0.01074 D34 3.13979 -0.00005 0.00144 -0.00359 -0.00214 3.13766 D35 3.12817 0.00002 -0.00211 0.00303 0.00089 3.12906 D36 -0.00460 -0.00001 -0.00059 -0.00052 -0.00113 -0.00573 D37 1.04490 -0.00049 -0.00943 -0.00210 -0.01184 1.03307 D38 -1.00608 0.00026 -0.01189 0.00194 -0.01004 -1.01612 D39 -1.06675 -0.00040 -0.01082 -0.00060 -0.01153 -1.07828 D40 -3.11773 0.00035 -0.01328 0.00344 -0.00973 -3.12746 D41 -3.08893 -0.00046 -0.01048 -0.00149 -0.01213 -3.10106 D42 1.14327 0.00029 -0.01294 0.00254 -0.01033 1.13294 D43 -0.20115 0.00029 0.06017 0.02809 0.08839 -0.11276 D44 -2.35522 0.00017 0.06041 0.02702 0.08757 -2.26765 D45 1.93081 0.00008 0.06023 0.02654 0.08670 2.01751 D46 -0.56736 0.00039 -0.03122 -0.01764 -0.04884 -0.61620 D47 1.38991 0.00027 -0.03049 -0.01662 -0.04709 1.34282 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.126955 0.001800 NO RMS Displacement 0.030941 0.001200 NO Predicted change in Energy=-9.062108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072729 0.592335 0.023548 2 6 0 0.181653 0.008272 0.209750 3 6 0 1.316634 0.814136 0.391943 4 6 0 1.185871 2.217000 0.378087 5 6 0 -0.076704 2.793040 0.177624 6 6 0 -1.203140 1.985315 0.007359 7 1 0 3.017847 0.308449 1.607140 8 1 0 -1.949640 -0.038661 -0.114728 9 1 0 0.279551 -1.075824 0.208827 10 6 0 2.661009 0.208049 0.566511 11 6 0 2.369463 3.111355 0.599129 12 1 0 -0.183065 3.877099 0.152291 13 1 0 -2.180139 2.440372 -0.144067 14 1 0 2.255396 4.094632 0.097323 15 1 0 2.548973 3.270212 1.683554 16 1 0 2.675984 -0.870551 0.332187 17 8 0 3.621838 2.618039 0.100416 18 16 0 3.833408 1.094669 -0.539497 19 8 0 3.323361 0.959015 -1.899504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396164 0.000000 3 C 2.427750 1.403850 0.000000 4 C 2.804729 2.432132 1.409012 0.000000 5 C 2.420518 2.796911 2.429688 1.402178 0.000000 6 C 1.399165 2.422254 2.805143 2.428681 1.396520 7 H 4.395586 3.175973 2.150942 2.917066 4.218170 8 H 1.089150 2.156362 3.413579 3.893879 3.407622 9 H 2.155399 1.088508 2.163567 3.419466 3.885357 10 C 3.792530 2.512846 1.484977 2.499483 3.785298 11 C 4.304119 3.816706 2.535466 1.499874 2.502543 12 H 3.405547 3.886404 3.418811 2.163538 1.089558 13 H 2.160947 3.408571 3.893504 3.413585 2.156919 14 H 4.831971 4.583817 3.424868 2.179040 2.671943 15 H 4.800351 4.291451 3.036317 2.161376 3.064261 16 H 4.035858 2.647454 2.165543 3.428632 4.585094 17 O 5.113545 4.319457 2.941601 2.484325 3.703485 18 S 4.963823 3.882904 2.698227 3.018450 4.322927 19 O 4.812296 3.901691 3.049372 3.367315 4.386177 6 7 8 9 10 6 C 0.000000 7 H 4.815383 0.000000 8 H 2.160705 5.268894 0.000000 9 H 3.407277 3.371907 2.479857 0.000000 10 C 4.289869 1.104683 4.667229 2.729030 0.000000 11 C 3.792314 3.048404 5.393221 4.696012 2.918089 12 H 2.154160 5.009759 4.304098 4.974802 4.660714 13 H 1.088363 5.884802 2.489898 4.305606 5.378187 14 H 4.052009 4.146814 5.900118 5.536245 3.935757 15 H 4.305687 2.999620 5.866853 5.119875 3.261469 16 H 4.827949 1.769863 4.721035 2.408370 1.103861 17 O 4.867177 2.822982 6.176221 4.982696 2.635999 18 S 5.143843 2.427206 5.908342 4.230949 1.839530 19 O 5.017832 3.579542 5.655557 4.224974 2.661557 11 12 13 14 15 11 C 0.000000 12 H 2.702115 0.000000 13 H 4.658480 2.477967 0.000000 14 H 1.109800 2.448761 4.740128 0.000000 15 H 1.110602 3.190158 5.137444 1.811625 0.000000 16 H 4.002597 5.544971 5.896691 4.988496 4.357550 17 O 1.435450 4.008143 5.809843 2.011840 2.020567 18 S 2.739822 4.934829 6.174952 3.448976 3.365221 19 O 3.433024 5.002010 5.963598 3.867811 4.333545 16 17 18 19 16 H 0.000000 17 O 3.621963 0.000000 18 S 2.441629 1.665805 0.000000 19 O 2.957507 2.615555 1.458824 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 -2.821177 -0.918600 -0.154028 2 6 0 -1.605165 -1.421473 0.312566 3 6 0 -0.509192 -0.563597 0.496103 4 6 0 -0.639095 0.807693 0.199444 5 6 0 -1.861167 1.299792 -0.280642 6 6 0 -2.950381 0.442560 -0.451039 7 1 0 1.002156 -0.784633 2.010540 8 1 0 -3.668289 -1.589165 -0.291831 9 1 0 -1.506241 -2.483431 0.530071 10 6 0 0.797589 -1.087693 0.968125 11 6 0 0.499294 1.761112 0.410826 12 1 0 -1.964722 2.356570 -0.524843 13 1 0 -3.896581 0.833183 -0.820703 14 1 0 0.456257 2.629761 -0.278559 15 1 0 0.521997 2.124673 1.459990 16 1 0 0.847724 -2.190196 0.946134 17 8 0 1.810864 1.219447 0.194258 18 16 0 2.114219 -0.389901 -0.110505 19 8 0 1.803632 -0.791585 -1.478114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696243 0.7881775 0.6594614 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5057369710 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005980 0.002091 -0.000564 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771420041692E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 0.000409421 -0.000199695 0.000108283 2 6 -0.000448105 0.000122721 0.000011530 3 6 -0.000206489 0.000228246 0.000119798 4 6 -0.000049752 -0.000455275 0.000234938 5 6 -0.000555230 -0.000150611 0.000013370 6 6 0.000376127 0.000255285 0.000044670 7 1 0.000143912 -0.000064856 0.000372876 8 1 -0.000004058 0.000091170 -0.000021935 9 1 0.000045379 0.000079977 -0.000023242 10 6 0.000207898 -0.000055578 -0.001220770 11 6 0.000424884 -0.000056630 -0.000548174 12 1 0.000069151 -0.000029123 -0.000016061 13 1 -0.000007401 -0.000084423 -0.000034192 14 1 -0.000172205 0.000016198 -0.000085722 15 1 -0.000066129 0.000098425 0.000052609 16 1 -0.000103909 0.000017958 0.000129712 17 8 -0.000111643 0.001921792 0.000715037 18 16 0.000020738 -0.002142030 -0.000427606 19 8 0.000027411 0.000406448 0.000574880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142030 RMS 0.000480002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741441 RMS 0.000245754 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-9.06D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 3.2955D+00 7.3511D-01 Trust test= 1.38D+00 RLast= 2.45D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00463 0.01470 0.01584 0.01695 Eigenvalues --- 0.02077 0.02084 0.02110 0.02118 0.02120 Eigenvalues --- 0.02153 0.04358 0.05837 0.06655 0.07050 Eigenvalues --- 0.07293 0.09413 0.09802 0.11218 0.12367 Eigenvalues --- 0.13151 0.15997 0.16000 0.16002 0.16015 Eigenvalues --- 0.21433 0.21834 0.22007 0.22683 0.23845 Eigenvalues --- 0.24620 0.28258 0.31114 0.32682 0.32802 Eigenvalues --- 0.32970 0.33151 0.34836 0.34903 0.34953 Eigenvalues --- 0.35005 0.35321 0.39615 0.41533 0.42794 Eigenvalues --- 0.43680 0.44812 0.45664 0.45955 0.49698 Eigenvalues --- 0.86914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.39827955D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46501 -0.24986 -0.29215 0.22369 -0.14669 Iteration 1 RMS(Cart)= 0.02668849 RMS(Int)= 0.00070766 Iteration 2 RMS(Cart)= 0.00072628 RMS(Int)= 0.00038649 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00038649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00045 -0.00132 -0.00093 -0.00216 2.63621 R2 2.64404 -0.00008 0.00078 0.00010 0.00103 2.64507 R3 2.05820 -0.00005 -0.00009 -0.00013 -0.00022 2.05798 R4 2.65289 -0.00002 0.00125 0.00072 0.00191 2.65480 R5 2.05698 -0.00008 0.00009 -0.00012 -0.00003 2.05695 R6 2.66265 -0.00015 -0.00184 0.00026 -0.00181 2.66084 R7 2.80620 0.00012 -0.00053 0.00145 0.00114 2.80734 R8 2.64973 0.00013 0.00158 0.00094 0.00243 2.65216 R9 2.83435 0.00031 0.00038 0.00141 0.00150 2.83585 R10 2.63904 -0.00044 -0.00127 -0.00100 -0.00221 2.63683 R11 2.05897 -0.00004 -0.00002 -0.00003 -0.00005 2.05892 R12 2.05671 -0.00002 -0.00006 -0.00006 -0.00011 2.05660 R13 2.08755 0.00039 -0.00101 0.00195 0.00094 2.08849 R14 2.08600 -0.00005 0.00242 -0.00024 0.00218 2.08817 R15 3.47621 -0.00038 -0.00062 -0.00335 -0.00374 3.47247 R16 2.09722 0.00007 0.00032 0.00044 0.00076 2.09798 R17 2.09873 0.00005 -0.00026 0.00048 0.00023 2.09896 R18 2.71261 -0.00014 0.00030 -0.00130 -0.00122 2.71139 R19 3.14792 0.00174 -0.00790 0.00403 -0.00381 3.14410 R20 2.75678 -0.00058 -0.00001 -0.00150 -0.00151 2.75527 A1 2.09644 0.00005 -0.00049 0.00008 -0.00035 2.09609 A2 2.09202 0.00006 0.00060 0.00058 0.00116 2.09318 A3 2.09471 -0.00011 -0.00011 -0.00067 -0.00081 2.09390 A4 2.09849 0.00002 0.00089 0.00015 0.00088 2.09937 A5 2.09131 0.00004 0.00017 0.00015 0.00039 2.09171 A6 2.09337 -0.00006 -0.00105 -0.00031 -0.00128 2.09209 A7 2.08889 -0.00003 -0.00034 -0.00014 -0.00045 2.08844 A8 2.10935 -0.00009 -0.00413 -0.00061 -0.00407 2.10528 A9 2.08465 0.00011 0.00460 0.00072 0.00459 2.08925 A10 2.08748 -0.00008 -0.00048 -0.00048 -0.00069 2.08678 A11 2.11648 0.00028 0.00741 0.00240 0.00862 2.12510 A12 2.07906 -0.00020 -0.00696 -0.00189 -0.00792 2.07115 A13 2.10147 0.00000 0.00075 0.00023 0.00075 2.10222 A14 2.09436 -0.00007 -0.00061 -0.00053 -0.00102 2.09333 A15 2.08735 0.00006 -0.00014 0.00029 0.00027 2.08763 A16 2.09351 0.00003 -0.00031 0.00015 -0.00014 2.09337 A17 2.09618 -0.00010 -0.00013 -0.00071 -0.00085 2.09533 A18 2.09348 0.00007 0.00045 0.00055 0.00099 2.09446 A19 1.94559 0.00000 -0.00231 -0.00038 -0.00283 1.94276 A20 1.96723 -0.00009 -0.00314 -0.00023 -0.00323 1.96400 A21 1.88556 0.00007 0.00791 0.00050 0.00841 1.89397 A22 1.85917 -0.00005 0.00258 -0.00130 0.00126 1.86043 A23 1.89305 -0.00013 -0.00207 -0.00184 -0.00403 1.88901 A24 1.91206 0.00021 -0.00324 0.00324 0.00016 1.91222 A25 1.96120 -0.00018 -0.00271 -0.00122 -0.00348 1.95772 A26 1.93557 -0.00011 0.00024 -0.00136 -0.00070 1.93487 A27 2.01790 0.00024 0.00386 0.00267 0.00459 2.02249 A28 1.90857 0.00004 0.00119 -0.00008 0.00099 1.90956 A29 1.81014 0.00014 0.00175 0.00215 0.00452 1.81467 A30 1.82077 -0.00011 -0.00438 -0.00208 -0.00583 1.81494 A31 2.16344 -0.00062 0.00656 -0.00270 0.00174 2.16518 A32 1.70001 0.00036 -0.00143 -0.00252 -0.00475 1.69526 A33 1.86802 -0.00008 0.00040 0.00273 0.00324 1.87126 A34 1.98096 -0.00051 0.00250 -0.00452 -0.00196 1.97900 D1 0.00859 0.00002 -0.00034 0.00048 0.00015 0.00874 D2 -3.12799 0.00005 -0.00129 0.00204 0.00072 -3.12727 D3 -3.13890 -0.00002 0.00067 -0.00168 -0.00098 -3.13988 D4 0.00770 0.00001 -0.00027 -0.00012 -0.00041 0.00729 D5 0.00009 -0.00002 0.00022 -0.00138 -0.00114 -0.00105 D6 3.13487 -0.00004 0.00075 -0.00244 -0.00169 3.13318 D7 -3.13559 0.00002 -0.00080 0.00077 -0.00001 -3.13560 D8 -0.00081 0.00000 -0.00027 -0.00028 -0.00056 -0.00137 D9 -0.00665 0.00000 0.00038 0.00107 0.00139 -0.00526 D10 -3.12205 0.00008 -0.00435 0.00210 -0.00231 -3.12436 D11 3.12993 -0.00003 0.00133 -0.00049 0.00082 3.13075 D12 0.01453 0.00004 -0.00340 0.00054 -0.00287 0.01165 D13 -0.00390 -0.00002 -0.00028 -0.00171 -0.00192 -0.00582 D14 3.11787 0.00005 -0.00158 0.00002 -0.00135 3.11651 D15 3.11188 -0.00010 0.00421 -0.00274 0.00161 3.11348 D16 -0.04954 -0.00003 0.00291 -0.00101 0.00218 -0.04736 D17 -1.88622 0.00006 0.02534 0.00245 0.02784 -1.85839 D18 0.20353 -0.00007 0.02483 0.00035 0.02524 0.22878 D19 2.31867 0.00018 0.02422 0.00461 0.02917 2.34783 D20 1.28150 0.00014 0.02072 0.00349 0.02421 1.30571 D21 -2.91193 0.00001 0.02021 0.00139 0.02162 -2.89031 D22 -0.79680 0.00026 0.01960 0.00565 0.02554 -0.77126 D23 0.01261 0.00002 0.00016 0.00081 0.00095 0.01355 D24 -3.12719 0.00004 0.00005 0.00253 0.00260 -3.12458 D25 -3.10959 -0.00006 0.00128 -0.00093 0.00021 -3.10938 D26 0.03381 -0.00003 0.00117 0.00079 0.00186 0.03567 D27 2.65471 -0.00003 -0.04078 -0.01524 -0.05632 2.59839 D28 -1.48637 -0.00019 -0.04100 -0.01721 -0.05804 -1.54441 D29 0.58140 -0.00025 -0.04386 -0.01911 -0.06301 0.51839 D30 -0.50662 0.00004 -0.04201 -0.01350 -0.05567 -0.56229 D31 1.63549 -0.00012 -0.04223 -0.01548 -0.05739 1.57810 D32 -2.57993 -0.00018 -0.04509 -0.01737 -0.06237 -2.64229 D33 -0.01074 0.00000 -0.00013 0.00073 0.00059 -0.01015 D34 3.13766 0.00002 -0.00066 0.00179 0.00114 3.13880 D35 3.12906 -0.00003 -0.00002 -0.00098 -0.00106 3.12800 D36 -0.00573 0.00000 -0.00055 0.00007 -0.00051 -0.00624 D37 1.03307 -0.00027 -0.00939 0.00574 -0.00413 1.02894 D38 -1.01612 0.00016 -0.01169 0.01086 -0.00101 -1.01713 D39 -1.07828 -0.00024 -0.01007 0.00697 -0.00328 -1.08155 D40 -3.12746 0.00020 -0.01237 0.01210 -0.00016 -3.12762 D41 -3.10106 -0.00021 -0.01022 0.00778 -0.00263 -3.10369 D42 1.13294 0.00022 -0.01252 0.01291 0.00049 1.13343 D43 -0.11276 0.00014 0.05758 0.03384 0.09151 -0.02125 D44 -2.26765 0.00012 0.05740 0.03217 0.08975 -2.17790 D45 2.01751 0.00006 0.05708 0.03222 0.08914 2.10665 D46 -0.61620 0.00011 -0.03056 -0.02624 -0.05670 -0.67290 D47 1.34282 0.00005 -0.03015 -0.02589 -0.05613 1.28670 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.114501 0.001800 NO RMS Displacement 0.026658 0.001200 NO Predicted change in Energy=-5.126984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076286 0.591852 0.034990 2 6 0 0.177722 0.006888 0.212115 3 6 0 1.316467 0.811074 0.385839 4 6 0 1.187677 2.213179 0.374083 5 6 0 -0.076861 2.790811 0.181754 6 6 0 -1.204733 1.985563 0.019008 7 1 0 3.007626 0.272712 1.599081 8 1 0 -1.955415 -0.037083 -0.097573 9 1 0 0.274848 -1.077258 0.210495 10 6 0 2.658551 0.196474 0.553253 11 6 0 2.366989 3.116515 0.586716 12 1 0 -0.181138 3.875029 0.155689 13 1 0 -2.182221 2.441180 -0.127061 14 1 0 2.264685 4.075473 0.036731 15 1 0 2.515766 3.324920 1.667519 16 1 0 2.667392 -0.877930 0.295120 17 8 0 3.635189 2.602968 0.154737 18 16 0 3.850188 1.096357 -0.517637 19 8 0 3.359125 0.998231 -1.886969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395023 0.000000 3 C 2.428254 1.404861 0.000000 4 C 2.805212 2.431864 1.408057 0.000000 5 C 2.419879 2.795704 2.429480 1.403462 0.000000 6 C 1.399709 2.421492 2.805430 2.429302 1.395351 7 H 4.384811 3.162704 2.149839 2.928865 4.226547 8 H 1.089036 2.155948 3.414421 3.894248 3.406461 9 H 2.154598 1.088490 2.163680 3.418625 3.884133 10 C 3.791297 2.511341 1.485581 2.502534 3.788282 11 C 4.305168 3.821387 2.541458 1.500669 2.498496 12 H 3.405159 3.885161 3.418129 2.164045 1.089532 13 H 2.160872 3.407366 3.893729 3.414577 2.156420 14 H 4.826770 4.575976 3.417206 2.177589 2.674738 15 H 4.799756 4.312075 3.066015 2.161658 3.035537 16 H 4.030267 2.643530 2.164708 3.427936 4.582951 17 O 5.124151 4.324003 2.939518 2.488044 3.716898 18 S 4.982977 3.899549 2.705068 3.021824 4.333824 19 O 4.850973 3.938304 3.061558 3.362089 4.393058 6 7 8 9 10 6 C 0.000000 7 H 4.813985 0.000000 8 H 2.160605 5.254178 0.000000 9 H 3.406861 3.349428 2.480110 0.000000 10 C 4.290830 1.105179 4.665491 2.724320 0.000000 11 C 3.789266 3.085857 5.394127 4.701737 2.934752 12 H 2.153255 5.022776 4.303118 4.973537 4.664082 13 H 1.088304 5.883564 2.488794 4.304711 5.379090 14 H 4.050296 4.177786 5.894099 5.526327 3.933009 15 H 4.284107 3.092343 5.866010 5.150127 3.324027 16 H 4.823814 1.772018 4.715037 2.402324 1.105013 17 O 4.881030 2.812483 6.187761 4.983881 2.627519 18 S 5.160513 2.422560 5.930106 4.247097 1.837551 19 O 5.043448 3.578055 5.702469 4.268463 2.662387 11 12 13 14 15 11 C 0.000000 12 H 2.693339 0.000000 13 H 4.654124 2.477944 0.000000 14 H 1.110203 2.456904 4.740539 0.000000 15 H 1.110721 3.140309 5.106133 1.812688 0.000000 16 H 4.016324 5.542939 5.891814 4.976458 4.423846 17 O 1.434805 4.022746 5.826478 2.015062 2.015646 18 S 2.738706 4.942263 6.192822 3.419982 3.394419 19 O 3.404494 4.998187 5.990483 3.790494 4.331180 16 17 18 19 16 H 0.000000 17 O 3.615659 0.000000 18 S 2.440776 1.663788 0.000000 19 O 2.959728 2.611505 1.458027 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 -2.833519 -0.912536 -0.152207 2 6 0 -1.616783 -1.423727 0.299820 3 6 0 -0.513526 -0.572656 0.479089 4 6 0 -0.639227 0.800491 0.193970 5 6 0 -1.864259 1.301458 -0.272970 6 6 0 -2.958289 0.451603 -0.439859 7 1 0 0.990842 -0.839625 1.991509 8 1 0 -3.685469 -1.577250 -0.287615 9 1 0 -1.520519 -2.487480 0.509517 10 6 0 0.791775 -1.112498 0.939210 11 6 0 0.498755 1.757112 0.398611 12 1 0 -1.963722 2.360094 -0.510616 13 1 0 -3.905603 0.848274 -0.799934 14 1 0 0.474657 2.597948 -0.325933 15 1 0 0.494616 2.161154 1.433229 16 1 0 0.836575 -2.215283 0.885247 17 8 0 1.814918 1.206407 0.246598 18 16 0 2.121844 -0.390947 -0.103323 19 8 0 1.827526 -0.747428 -1.486125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824508 0.7834461 0.6560684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3865371781 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005804 0.001144 0.000224 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772121431499E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014622 0.000006253 -0.000027110 2 6 0.000159828 0.000049304 0.000014809 3 6 0.000118011 0.000172063 0.000076015 4 6 -0.000126851 -0.000079235 0.000213552 5 6 0.000064369 -0.000082853 -0.000000304 6 6 0.000010799 -0.000010089 -0.000027964 7 1 0.000051657 -0.000204619 0.000354830 8 1 -0.000039346 0.000020052 0.000010654 9 1 0.000023857 0.000034517 0.000004763 10 6 -0.000187217 -0.000604924 -0.001116776 11 6 0.000260178 -0.000346621 -0.000692989 12 1 0.000043773 0.000007647 0.000066563 13 1 -0.000050701 -0.000027839 0.000002325 14 1 -0.000175904 -0.000080008 -0.000011960 15 1 -0.000035398 0.000122299 0.000067929 16 1 -0.000007543 0.000453582 0.000308106 17 8 0.000048873 0.002788572 0.001072873 18 16 0.000161828 -0.002409051 0.000079556 19 8 -0.000334834 0.000190951 -0.000394870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788572 RMS 0.000563322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432541 RMS 0.000306151 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.01D-05 DEPred=-5.13D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 3.2955D+00 7.1041D-01 Trust test= 1.37D+00 RLast= 2.37D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00457 0.01473 0.01580 0.01696 Eigenvalues --- 0.02078 0.02090 0.02116 0.02120 0.02121 Eigenvalues --- 0.02169 0.04336 0.05791 0.06359 0.06998 Eigenvalues --- 0.07368 0.09490 0.09988 0.11224 0.12379 Eigenvalues --- 0.13138 0.15999 0.16001 0.16006 0.16027 Eigenvalues --- 0.21253 0.21997 0.22343 0.22699 0.23970 Eigenvalues --- 0.24655 0.28160 0.31188 0.32667 0.32810 Eigenvalues --- 0.32960 0.33173 0.34860 0.34909 0.34982 Eigenvalues --- 0.35009 0.35306 0.39555 0.41573 0.42893 Eigenvalues --- 0.43577 0.45079 0.45829 0.47590 0.53748 Eigenvalues --- 0.92048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.71843511D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35929 -0.82834 -1.13876 0.86382 -0.25601 Iteration 1 RMS(Cart)= 0.05325153 RMS(Int)= 0.00278134 Iteration 2 RMS(Cart)= 0.00289775 RMS(Int)= 0.00141663 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00141662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00001 -0.00228 -0.00054 -0.00252 2.63369 R2 2.64507 -0.00009 0.00186 0.00007 0.00241 2.64748 R3 2.05798 0.00002 -0.00004 -0.00010 -0.00014 2.05784 R4 2.65480 -0.00015 0.00281 0.00070 0.00333 2.65814 R5 2.05695 -0.00003 -0.00004 0.00020 0.00016 2.05711 R6 2.66084 0.00000 -0.00352 0.00015 -0.00373 2.65711 R7 2.80734 -0.00023 0.00024 0.00036 0.00154 2.80888 R8 2.65216 -0.00007 0.00394 0.00029 0.00393 2.65609 R9 2.83585 0.00012 0.00079 0.00181 0.00182 2.83767 R10 2.63683 0.00001 -0.00239 -0.00048 -0.00269 2.63414 R11 2.05892 0.00000 0.00005 0.00008 0.00013 2.05904 R12 2.05660 0.00003 0.00018 -0.00014 0.00004 2.05663 R13 2.08849 0.00034 0.00194 0.00019 0.00213 2.09061 R14 2.08817 -0.00051 0.00219 -0.00086 0.00133 2.08950 R15 3.47247 -0.00026 -0.00527 -0.00165 -0.00591 3.46656 R16 2.09798 -0.00005 0.00056 0.00052 0.00108 2.09906 R17 2.09896 0.00008 -0.00026 0.00117 0.00092 2.09987 R18 2.71139 -0.00021 -0.00300 0.00075 -0.00337 2.70802 R19 3.14410 0.00243 -0.00701 0.00569 -0.00173 3.14237 R20 2.75527 0.00047 -0.00166 0.00116 -0.00050 2.75477 A1 2.09609 -0.00004 -0.00103 -0.00021 -0.00103 2.09506 A2 2.09318 0.00006 0.00235 -0.00018 0.00206 2.09524 A3 2.09390 -0.00002 -0.00132 0.00040 -0.00102 2.09288 A4 2.09937 0.00007 0.00194 0.00030 0.00177 2.10115 A5 2.09171 -0.00001 0.00076 -0.00051 0.00047 2.09218 A6 2.09209 -0.00006 -0.00269 0.00022 -0.00224 2.08985 A7 2.08844 0.00001 -0.00066 -0.00009 -0.00070 2.08775 A8 2.10528 -0.00031 -0.00751 -0.00241 -0.00797 2.09731 A9 2.08925 0.00030 0.00820 0.00260 0.00880 2.09805 A10 2.08678 -0.00008 -0.00125 -0.00054 -0.00098 2.08581 A11 2.12510 0.00036 0.01571 0.00291 0.01494 2.14003 A12 2.07115 -0.00027 -0.01447 -0.00234 -0.01394 2.05721 A13 2.10222 0.00008 0.00178 0.00050 0.00158 2.10379 A14 2.09333 -0.00010 -0.00221 -0.00012 -0.00198 2.09135 A15 2.08763 0.00001 0.00044 -0.00038 0.00041 2.08804 A16 2.09337 -0.00004 -0.00078 0.00005 -0.00064 2.09273 A17 2.09533 -0.00003 -0.00133 0.00021 -0.00116 2.09417 A18 2.09446 0.00007 0.00211 -0.00025 0.00181 2.09627 A19 1.94276 0.00006 -0.00434 -0.00041 -0.00511 1.93766 A20 1.96400 0.00007 -0.00473 0.00029 -0.00390 1.96010 A21 1.89397 -0.00027 0.01076 0.00271 0.01295 1.90692 A22 1.86043 -0.00017 0.00180 -0.00178 -0.00006 1.86037 A23 1.88901 0.00008 -0.00548 0.00083 -0.00480 1.88421 A24 1.91222 0.00024 0.00175 -0.00173 0.00050 1.91271 A25 1.95772 -0.00025 -0.00625 -0.00279 -0.00785 1.94987 A26 1.93487 -0.00005 -0.00082 -0.00062 0.00042 1.93529 A27 2.02249 0.00031 0.00964 0.00313 0.00587 2.02836 A28 1.90956 0.00002 0.00242 -0.00143 0.00056 1.91012 A29 1.81467 0.00010 0.00726 0.00196 0.01180 1.82647 A30 1.81494 -0.00013 -0.01223 -0.00011 -0.01050 1.80444 A31 2.16518 -0.00102 0.00273 -0.00226 -0.00802 2.15716 A32 1.69526 0.00059 -0.00628 0.00136 -0.00910 1.68616 A33 1.87126 -0.00021 0.00297 0.00027 0.00389 1.87514 A34 1.97900 -0.00041 0.00026 -0.00378 -0.00309 1.97590 D1 0.00874 0.00001 0.00041 -0.00086 -0.00038 0.00836 D2 -3.12727 0.00000 -0.00044 -0.00136 -0.00176 -3.12903 D3 -3.13988 0.00002 0.00124 -0.00053 0.00074 -3.13914 D4 0.00729 0.00001 0.00039 -0.00103 -0.00064 0.00665 D5 -0.00105 0.00001 -0.00057 0.00007 -0.00049 -0.00154 D6 3.13318 0.00001 0.00018 0.00038 0.00050 3.13369 D7 -3.13560 0.00000 -0.00142 -0.00025 -0.00163 -3.13723 D8 -0.00137 0.00000 -0.00066 0.00005 -0.00063 -0.00200 D9 -0.00526 -0.00003 -0.00022 0.00159 0.00131 -0.00395 D10 -3.12436 0.00003 -0.00375 -0.00344 -0.00713 -3.13149 D11 3.13075 -0.00002 0.00064 0.00209 0.00269 3.13344 D12 0.01165 0.00003 -0.00290 -0.00294 -0.00575 0.00590 D13 -0.00582 0.00003 0.00022 -0.00154 -0.00134 -0.00716 D14 3.11651 0.00010 -0.00150 0.00082 -0.00025 3.11626 D15 3.11348 -0.00004 0.00352 0.00338 0.00689 3.12037 D16 -0.04736 0.00003 0.00180 0.00574 0.00797 -0.03939 D17 -1.85839 0.00010 0.04357 0.01394 0.05745 -1.80093 D18 0.22878 -0.00004 0.03953 0.01158 0.05121 0.27998 D19 2.34783 0.00013 0.04610 0.01145 0.05827 2.40611 D20 1.30571 0.00015 0.04015 0.00894 0.04909 1.35480 D21 -2.89031 0.00002 0.03611 0.00658 0.04284 -2.84747 D22 -0.77126 0.00019 0.04267 0.00645 0.04991 -0.72135 D23 0.01355 0.00000 -0.00039 0.00077 0.00048 0.01403 D24 -3.12458 -0.00002 0.00028 -0.00060 -0.00019 -3.12477 D25 -3.10938 -0.00008 0.00104 -0.00157 -0.00087 -3.11025 D26 0.03567 -0.00009 0.00171 -0.00294 -0.00153 0.03413 D27 2.59839 -0.00001 -0.09272 -0.01961 -0.11372 2.48467 D28 -1.54441 -0.00019 -0.09466 -0.02390 -0.11826 -1.66267 D29 0.51839 -0.00018 -0.10457 -0.02235 -0.12763 0.39075 D30 -0.56229 0.00006 -0.09432 -0.01726 -0.11252 -0.67481 D31 1.57810 -0.00012 -0.09626 -0.02155 -0.11706 1.46104 D32 -2.64229 -0.00011 -0.10617 -0.01999 -0.12643 -2.76873 D33 -0.01015 -0.00001 0.00057 -0.00003 0.00045 -0.00970 D34 3.13880 -0.00001 -0.00017 -0.00034 -0.00054 3.13826 D35 3.12800 0.00000 -0.00010 0.00133 0.00111 3.12910 D36 -0.00624 0.00000 -0.00084 0.00102 0.00012 -0.00612 D37 1.02894 -0.00017 -0.00183 -0.00440 -0.00777 1.02117 D38 -1.01713 0.00009 -0.00039 -0.00092 -0.00180 -1.01893 D39 -1.08155 -0.00013 0.00031 -0.00598 -0.00633 -1.08788 D40 -3.12762 0.00013 0.00175 -0.00251 -0.00036 -3.12798 D41 -3.10369 -0.00011 0.00023 -0.00340 -0.00387 -3.10756 D42 1.13343 0.00016 0.00167 0.00008 0.00210 1.13553 D43 -0.02125 0.00003 0.15850 0.02464 0.18248 0.16124 D44 -2.17790 0.00008 0.15525 0.02479 0.17990 -1.99800 D45 2.10665 0.00006 0.15445 0.02564 0.17886 2.28551 D46 -0.67290 0.00006 -0.10235 -0.01182 -0.11325 -0.78615 D47 1.28670 0.00000 -0.10199 -0.01199 -0.11448 1.17221 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.224461 0.001800 NO RMS Displacement 0.053013 0.001200 NO Predicted change in Energy=-5.956312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082769 0.590908 0.054856 2 6 0 0.171452 0.004351 0.213783 3 6 0 1.316708 0.805532 0.372193 4 6 0 1.191531 2.206014 0.364800 5 6 0 -0.076455 2.786817 0.190360 6 6 0 -1.207879 1.986237 0.042068 7 1 0 2.984027 0.201647 1.583931 8 1 0 -1.966032 -0.034638 -0.065064 9 1 0 0.267105 -1.080011 0.211565 10 6 0 2.653625 0.174968 0.528453 11 6 0 2.363460 3.124391 0.559878 12 1 0 -0.177251 3.871514 0.168035 13 1 0 -2.186721 2.443416 -0.089479 14 1 0 2.289026 4.027836 -0.082048 15 1 0 2.452217 3.432848 1.623718 16 1 0 2.654407 -0.888047 0.224141 17 8 0 3.653884 2.575485 0.264814 18 16 0 3.880472 1.102001 -0.471830 19 8 0 3.424765 1.075685 -1.856281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393691 0.000000 3 C 2.429867 1.406626 0.000000 4 C 2.806612 2.431190 1.406084 0.000000 5 C 2.419307 2.793586 2.428879 1.405542 0.000000 6 C 1.400985 2.420725 2.806525 2.430972 1.393929 7 H 4.362158 3.134774 2.147775 2.952424 4.241661 8 H 1.088964 2.155949 3.416645 3.895575 3.405342 9 H 2.153762 1.088576 2.163964 3.417017 3.882119 10 C 3.789187 2.507850 1.486397 2.507917 3.793336 11 C 4.306980 3.828750 2.551082 1.501630 2.490720 12 H 3.405165 3.883121 3.416699 2.164757 1.089599 13 H 2.161325 3.406168 3.894844 3.416915 2.156260 14 H 4.816661 4.556322 3.396319 2.173294 2.685113 15 H 4.799383 4.352516 3.123857 2.163175 2.977592 16 H 4.022741 2.638474 2.163231 3.425347 4.578577 17 O 5.139894 4.329049 2.933710 2.491925 3.737062 18 S 5.017208 3.928324 2.715356 3.024765 4.351364 19 O 4.919889 4.002120 3.079445 3.346368 4.401733 6 7 8 9 10 6 C 0.000000 7 H 4.809800 0.000000 8 H 2.161067 5.222844 0.000000 9 H 3.406785 3.302681 2.481176 0.000000 10 C 4.292840 1.106305 4.662342 2.714934 0.000000 11 C 3.783911 3.158515 5.395787 4.710947 2.963829 12 H 2.152285 5.046420 4.302568 4.971614 4.669927 13 H 1.088324 5.878984 2.487981 4.304234 5.381138 14 H 4.051157 4.230631 5.882984 5.501316 3.917939 15 H 4.241533 3.274914 5.864842 5.209106 3.442957 16 H 4.817874 1.773446 4.707484 2.395040 1.105715 17 O 4.902404 2.797120 6.205241 4.983549 2.613907 18 S 5.190114 2.416693 5.969843 4.276053 1.834424 19 O 5.088636 3.576765 5.788088 4.346702 2.663251 11 12 13 14 15 11 C 0.000000 12 H 2.677116 0.000000 13 H 4.646454 2.478658 0.000000 14 H 1.110776 2.483848 4.747920 0.000000 15 H 1.111206 3.037358 5.043190 1.813913 0.000000 16 H 4.036957 5.538488 5.885024 4.938943 4.546408 17 O 1.433022 4.045572 5.852831 2.022987 2.006413 18 S 2.730532 4.954265 6.225465 3.353378 3.444428 19 O 3.340866 4.988891 6.039954 3.626707 4.314216 16 17 18 19 16 H 0.000000 17 O 3.605088 0.000000 18 S 2.438833 1.662871 0.000000 19 O 2.962743 2.607861 1.457760 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 -2.856352 -0.899856 -0.148410 2 6 0 -1.637332 -1.427598 0.273318 3 6 0 -0.520248 -0.589973 0.443911 4 6 0 -0.637271 0.786487 0.181738 5 6 0 -1.867875 1.305679 -0.255988 6 6 0 -2.972607 0.470616 -0.414965 7 1 0 0.966798 -0.948963 1.951478 8 1 0 -3.718224 -1.553016 -0.276478 9 1 0 -1.546915 -2.494730 0.468390 10 6 0 0.780888 -1.159992 0.881518 11 6 0 0.501830 1.746299 0.371737 12 1 0 -1.960094 2.368891 -0.475765 13 1 0 -3.922971 0.880631 -0.751335 14 1 0 0.518087 2.526561 -0.418675 15 1 0 0.448373 2.231907 1.369788 16 1 0 0.817917 -2.258967 0.765378 17 8 0 1.817800 1.179518 0.348591 18 16 0 2.134832 -0.392879 -0.089814 19 8 0 1.868891 -0.661546 -1.497705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074261 0.7756623 0.6504531 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2246410634 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011422 0.001971 0.000636 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773292348046E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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 -0.000230431 0.000580392 -0.000045862 2 6 0.000657919 0.000107710 0.000036737 3 6 0.000221371 -0.000358040 0.000025764 4 6 -0.000684496 0.000577972 0.000430464 5 6 0.000548050 -0.000154183 0.000063418 6 6 -0.000172068 -0.000625527 -0.000080086 7 1 -0.000063385 -0.000291736 0.000201045 8 1 0.000019462 -0.000022278 -0.000007655 9 1 -0.000031720 0.000039896 -0.000021235 10 6 -0.000464734 -0.000991425 -0.000879946 11 6 0.000117838 -0.000230898 -0.000749507 12 1 -0.000011513 -0.000006519 0.000074499 13 1 0.000001609 0.000019019 0.000002962 14 1 -0.000070438 -0.000131549 0.000026677 15 1 -0.000034949 0.000113983 0.000009558 16 1 0.000074972 0.000611749 0.000371144 17 8 0.000201925 0.003707967 0.001440935 18 16 0.000506332 -0.003150608 0.000442155 19 8 -0.000585745 0.000204074 -0.001341066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707967 RMS 0.000777798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377909 RMS 0.000438927 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.17D-04 DEPred=-5.96D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 3.2955D+00 1.4293D+00 Trust test= 1.97D+00 RLast= 4.76D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00488 0.01497 0.01586 0.01715 Eigenvalues --- 0.02078 0.02094 0.02116 0.02119 0.02121 Eigenvalues --- 0.02174 0.04324 0.05733 0.06216 0.06959 Eigenvalues --- 0.07323 0.09611 0.10065 0.11231 0.12396 Eigenvalues --- 0.13082 0.16000 0.16001 0.16007 0.16103 Eigenvalues --- 0.20744 0.21997 0.22289 0.22708 0.24090 Eigenvalues --- 0.24722 0.28045 0.31358 0.32671 0.32846 Eigenvalues --- 0.33021 0.33226 0.34854 0.34907 0.34970 Eigenvalues --- 0.35009 0.35231 0.38956 0.41521 0.42108 Eigenvalues --- 0.44184 0.45103 0.45832 0.47594 0.52547 Eigenvalues --- 0.94173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.35549822D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.02344 2.53784 -1.02191 -0.21210 -0.28039 Iteration 1 RMS(Cart)= 0.03152406 RMS(Int)= 0.00214145 Iteration 2 RMS(Cart)= 0.00100052 RMS(Int)= 0.00197603 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00197603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00197603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00016 -0.00193 -0.00001 -0.00148 2.63221 R2 2.64748 -0.00054 0.00034 0.00084 0.00191 2.64939 R3 2.05784 0.00000 -0.00026 0.00016 -0.00010 2.05774 R4 2.65814 -0.00046 0.00140 0.00083 0.00196 2.66010 R5 2.05711 -0.00004 0.00000 0.00011 0.00011 2.05722 R6 2.65711 0.00055 -0.00084 -0.00124 -0.00281 2.65430 R7 2.80888 -0.00039 0.00028 -0.00028 0.00123 2.81012 R8 2.65609 -0.00039 0.00173 0.00101 0.00229 2.65838 R9 2.83767 0.00028 0.00106 0.00052 0.00038 2.83805 R10 2.63414 0.00022 -0.00184 -0.00008 -0.00164 2.63250 R11 2.05904 -0.00001 -0.00015 0.00019 0.00004 2.05908 R12 2.05663 0.00001 -0.00026 0.00025 -0.00001 2.05662 R13 2.09061 0.00017 -0.00186 0.00232 0.00046 2.09108 R14 2.08950 -0.00069 0.00508 -0.00303 0.00205 2.09155 R15 3.46656 -0.00002 -0.00126 -0.00269 -0.00293 3.46363 R16 2.09906 -0.00012 0.00060 0.00006 0.00066 2.09972 R17 2.09987 0.00004 -0.00075 0.00097 0.00022 2.10009 R18 2.70802 -0.00002 0.00175 -0.00251 -0.00200 2.70602 R19 3.14237 0.00338 -0.01362 0.00873 -0.00498 3.13739 R20 2.75477 0.00145 -0.00239 0.00167 -0.00072 2.75405 A1 2.09506 0.00000 0.00005 -0.00081 -0.00046 2.09460 A2 2.09524 -0.00003 0.00022 0.00105 0.00111 2.09635 A3 2.09288 0.00003 -0.00027 -0.00023 -0.00065 2.09223 A4 2.10115 0.00010 0.00022 0.00117 0.00067 2.10181 A5 2.09218 -0.00008 0.00029 -0.00009 0.00056 2.09274 A6 2.08985 -0.00002 -0.00051 -0.00107 -0.00122 2.08863 A7 2.08775 -0.00005 -0.00017 -0.00027 -0.00031 2.08744 A8 2.09731 -0.00049 -0.00143 -0.00486 -0.00322 2.09408 A9 2.09805 0.00053 0.00176 0.00516 0.00359 2.10163 A10 2.08581 -0.00017 -0.00052 -0.00069 0.00003 2.08584 A11 2.14003 0.00035 0.00528 0.00700 0.00656 2.14660 A12 2.05721 -0.00018 -0.00481 -0.00627 -0.00660 2.05061 A13 2.10379 0.00013 0.00015 0.00128 0.00035 2.10415 A14 2.09135 -0.00006 0.00001 -0.00137 -0.00082 2.09053 A15 2.08804 -0.00007 -0.00017 0.00010 0.00047 2.08851 A16 2.09273 -0.00001 0.00026 -0.00067 -0.00029 2.09245 A17 2.09417 0.00003 -0.00024 -0.00037 -0.00067 2.09350 A18 2.09627 -0.00001 -0.00003 0.00105 0.00096 2.09723 A19 1.93766 0.00007 -0.00141 -0.00160 -0.00371 1.93395 A20 1.96010 0.00020 -0.00388 0.00025 -0.00271 1.95739 A21 1.90692 -0.00049 0.00710 0.00221 0.00890 1.91582 A22 1.86037 -0.00022 0.00522 -0.00365 0.00145 1.86182 A23 1.88421 0.00024 -0.00412 0.00073 -0.00379 1.88042 A24 1.91271 0.00022 -0.00318 0.00199 -0.00047 1.91224 A25 1.94987 -0.00019 0.00028 -0.00539 -0.00307 1.94679 A26 1.93529 0.00000 -0.00138 0.00025 0.00115 1.93644 A27 2.02836 0.00027 0.00501 0.00394 -0.00074 2.02762 A28 1.91012 0.00001 0.00239 -0.00120 0.00061 1.91073 A29 1.82647 0.00009 -0.00287 0.00704 0.00707 1.83354 A30 1.80444 -0.00018 -0.00367 -0.00444 -0.00478 1.79966 A31 2.15716 -0.00122 0.01818 -0.01269 -0.00598 2.15118 A32 1.68616 0.00075 -0.00270 -0.00060 -0.00816 1.67800 A33 1.87514 -0.00020 0.00274 -0.00028 0.00297 1.87811 A34 1.97590 -0.00044 0.00285 -0.00347 -0.00036 1.97555 D1 0.00836 0.00001 0.00020 -0.00038 -0.00015 0.00821 D2 -3.12903 0.00003 0.00109 -0.00216 -0.00125 -3.13028 D3 -3.13914 0.00000 -0.00151 0.00208 0.00067 -3.13848 D4 0.00665 0.00001 -0.00062 0.00030 -0.00042 0.00623 D5 -0.00154 0.00001 -0.00145 0.00102 -0.00029 -0.00183 D6 3.13369 -0.00001 -0.00237 0.00261 0.00024 3.13393 D7 -3.13723 0.00002 0.00026 -0.00144 -0.00111 -3.13834 D8 -0.00200 0.00001 -0.00066 0.00015 -0.00058 -0.00259 D9 -0.00395 -0.00003 0.00195 -0.00095 0.00075 -0.00321 D10 -3.13149 0.00007 -0.00128 -0.00300 -0.00470 -3.13619 D11 3.13344 -0.00005 0.00107 0.00083 0.00184 3.13528 D12 0.00590 0.00006 -0.00217 -0.00122 -0.00361 0.00230 D13 -0.00716 0.00003 -0.00286 0.00164 -0.00089 -0.00805 D14 3.11626 0.00019 -0.00603 0.00389 -0.00129 3.11497 D15 3.12037 -0.00008 0.00010 0.00361 0.00453 3.12490 D16 -0.03939 0.00008 -0.00308 0.00586 0.00413 -0.03526 D17 -1.80093 0.00008 0.00866 0.02575 0.03457 -1.76636 D18 0.27998 -0.00003 0.01157 0.02018 0.03208 0.31206 D19 2.40611 0.00005 0.00999 0.02442 0.03591 2.44202 D20 1.35480 0.00018 0.00556 0.02373 0.02911 1.38391 D21 -2.84747 0.00008 0.00848 0.01816 0.02662 -2.82085 D22 -0.72135 0.00016 0.00689 0.02240 0.03045 -0.69090 D23 0.01403 0.00000 0.00162 -0.00101 0.00046 0.01449 D24 -3.12477 0.00000 0.00440 -0.00402 0.00042 -3.12435 D25 -3.11025 -0.00017 0.00463 -0.00328 0.00070 -3.10955 D26 0.03413 -0.00016 0.00741 -0.00630 0.00067 0.03480 D27 2.48467 -0.00014 -0.01485 -0.05173 -0.06793 2.41674 D28 -1.66267 -0.00027 -0.01261 -0.05689 -0.06849 -1.73116 D29 0.39075 -0.00031 -0.01493 -0.05979 -0.07440 0.31635 D30 -0.67481 0.00002 -0.01797 -0.04946 -0.06826 -0.74307 D31 1.46104 -0.00011 -0.01573 -0.05462 -0.06883 1.39221 D32 -2.76873 -0.00015 -0.01805 -0.05753 -0.07473 -2.84346 D33 -0.00970 -0.00002 0.00053 -0.00033 0.00014 -0.00956 D34 3.13826 0.00000 0.00145 -0.00190 -0.00038 3.13788 D35 3.12910 -0.00002 -0.00224 0.00268 0.00018 3.12928 D36 -0.00612 0.00000 -0.00132 0.00110 -0.00035 -0.00646 D37 1.02117 -0.00017 -0.00125 -0.00266 -0.00649 1.01467 D38 -1.01893 0.00006 -0.00411 0.00145 -0.00361 -1.02254 D39 -1.08788 -0.00011 -0.00140 -0.00246 -0.00492 -1.09280 D40 -3.12798 0.00012 -0.00426 0.00165 -0.00203 -3.13001 D41 -3.10756 -0.00009 -0.00357 0.00041 -0.00431 -3.11187 D42 1.13553 0.00014 -0.00643 0.00452 -0.00142 1.13411 D43 0.16124 -0.00007 0.02399 0.08236 0.10605 0.26729 D44 -1.99800 -0.00006 0.02294 0.08137 0.10506 -1.89294 D45 2.28551 -0.00004 0.02268 0.08176 0.10361 2.38912 D46 -0.78615 0.00007 -0.01431 -0.05151 -0.06445 -0.85059 D47 1.17221 0.00010 -0.01175 -0.05318 -0.06535 1.10686 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.125420 0.001800 NO RMS Displacement 0.031462 0.001200 NO Predicted change in Energy=-1.040383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087167 0.590357 0.067401 2 6 0 0.167160 0.002897 0.214851 3 6 0 1.315936 0.802765 0.363330 4 6 0 1.192551 2.201922 0.358351 5 6 0 -0.077233 2.784985 0.195136 6 6 0 -1.210527 1.986870 0.056308 7 1 0 2.969171 0.163723 1.572974 8 1 0 -1.972791 -0.033298 -0.044178 9 1 0 0.262232 -1.081575 0.212625 10 6 0 2.651034 0.165279 0.513144 11 6 0 2.361323 3.126586 0.544020 12 1 0 -0.175916 3.869930 0.174432 13 1 0 -2.190191 2.444804 -0.066135 14 1 0 2.309341 3.994010 -0.148418 15 1 0 2.416384 3.491917 1.592132 16 1 0 2.649089 -0.890381 0.180599 17 8 0 3.657581 2.556999 0.329995 18 16 0 3.898780 1.107685 -0.443116 19 8 0 3.468813 1.121479 -1.835558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392906 0.000000 3 C 2.430555 1.407665 0.000000 4 C 2.806939 2.430582 1.404595 0.000000 5 C 2.419230 2.792871 2.428664 1.406754 0.000000 6 C 1.401994 2.420601 2.807024 2.431515 1.393060 7 H 4.347717 3.117952 2.145879 2.964108 4.248532 8 H 1.088910 2.155875 3.417717 3.895848 3.404868 9 H 2.153445 1.088633 2.164195 3.415857 3.881472 10 C 3.788605 2.506985 1.487050 2.509790 3.795712 11 C 4.307169 3.831466 2.554530 1.501833 2.486959 12 H 3.405500 3.882432 3.415963 2.165359 1.089620 13 H 2.161820 3.405725 3.895338 3.417912 2.156055 14 H 4.813284 4.544215 3.381240 2.171547 2.697315 15 H 4.797783 4.373691 3.154755 2.164271 2.944397 16 H 4.020573 2.638008 2.162736 3.422781 4.576173 17 O 5.142886 4.326631 2.926047 2.490634 3.744196 18 S 5.038643 3.946956 2.722942 3.027107 4.362269 19 O 4.965914 4.044294 3.093795 3.340952 4.411963 6 7 8 9 10 6 C 0.000000 7 H 4.805623 0.000000 8 H 2.161532 5.203555 0.000000 9 H 3.407170 3.275489 2.481967 0.000000 10 C 4.294013 1.106549 4.661523 2.711334 0.000000 11 C 3.780864 3.194805 5.395867 4.714299 2.975604 12 H 2.151811 5.058008 4.302527 4.970999 4.672345 13 H 1.088318 5.874437 2.487716 4.304350 5.382309 14 H 4.057093 4.250842 5.879348 5.484758 3.900462 15 H 4.216445 3.373843 5.862551 5.240251 3.505110 16 H 4.815668 1.775470 4.706048 2.394716 1.106801 17 O 4.909016 2.783285 6.208924 4.978091 2.601347 18 S 5.208399 2.412438 5.994693 4.295036 1.832876 19 O 5.120965 3.575616 5.844109 4.396665 2.664486 11 12 13 14 15 11 C 0.000000 12 H 2.669594 0.000000 13 H 4.642563 2.479145 0.000000 14 H 1.111125 2.509209 4.759475 0.000000 15 H 1.111322 2.978721 5.006678 1.814681 0.000000 16 H 4.043625 5.535453 5.882428 4.907236 4.609893 17 O 1.431965 4.055082 5.862247 2.027716 2.001908 18 S 2.722898 4.961301 6.245444 3.308177 3.467607 19 O 3.302935 4.987794 6.075061 3.527358 4.298330 16 17 18 19 16 H 0.000000 17 O 3.594970 0.000000 18 S 2.437831 1.660238 0.000000 19 O 2.963852 2.604990 1.457380 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 -2.869889 -0.893054 -0.145908 2 6 0 -1.649547 -1.430208 0.257104 3 6 0 -0.524757 -0.599958 0.421581 4 6 0 -0.637125 0.777878 0.172926 5 6 0 -1.870759 1.307908 -0.246800 6 6 0 -2.981451 0.481181 -0.400111 7 1 0 0.951822 -1.009788 1.923763 8 1 0 -3.737446 -1.539570 -0.268743 9 1 0 -1.562213 -2.499149 0.443810 10 6 0 0.775019 -1.184891 0.845556 11 6 0 0.503455 1.737586 0.356065 12 1 0 -1.958671 2.373542 -0.456480 13 1 0 -3.933625 0.898655 -0.721850 14 1 0 0.548234 2.480322 -0.469123 15 1 0 0.423419 2.268887 1.328871 16 1 0 0.809555 -2.280428 0.691882 17 8 0 1.812754 1.160046 0.408082 18 16 0 2.143333 -0.391766 -0.080783 19 8 0 1.899236 -0.610406 -1.500843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0247758 0.7708592 0.6472034 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1706084629 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006756 0.001395 0.000152 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773467719561E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 -0.000358141 0.001057241 -0.000043812 2 6 0.000972065 0.000126032 0.000042001 3 6 0.000479881 -0.000910963 -0.000038237 4 6 -0.001361321 0.001296548 0.000739052 5 6 0.000821905 -0.000249287 0.000032354 6 6 -0.000280553 -0.001135379 -0.000144567 7 1 -0.000071352 -0.000446308 0.000280499 8 1 0.000046101 -0.000034315 -0.000022340 9 1 -0.000067702 0.000060463 -0.000044535 10 6 -0.000861478 -0.001887434 -0.001169422 11 6 0.000125894 -0.000032956 -0.000969725 12 1 -0.000023270 -0.000025716 0.000104622 13 1 0.000022131 0.000024241 0.000004568 14 1 -0.000090922 -0.000177153 0.000095183 15 1 -0.000001427 0.000113797 -0.000005729 16 1 0.000098065 0.000994932 0.000589588 17 8 0.000523109 0.005448721 0.002086230 18 16 0.000831602 -0.004507118 0.000562216 19 8 -0.000804585 0.000284655 -0.002097948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448721 RMS 0.001174245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005069458 RMS 0.000677947 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.75D-05 DEPred=-1.04D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.2955D+00 8.3759D-01 Trust test= 1.69D+00 RLast= 2.79D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00546 0.01490 0.01617 0.01718 Eigenvalues --- 0.02078 0.02092 0.02116 0.02118 0.02121 Eigenvalues --- 0.02176 0.04327 0.05663 0.05886 0.06934 Eigenvalues --- 0.07318 0.09682 0.10091 0.11236 0.12379 Eigenvalues --- 0.13037 0.16000 0.16001 0.16006 0.16081 Eigenvalues --- 0.20138 0.21685 0.22003 0.22679 0.23882 Eigenvalues --- 0.24718 0.27577 0.30635 0.32015 0.32761 Eigenvalues --- 0.33004 0.33199 0.33466 0.34871 0.34913 Eigenvalues --- 0.35003 0.35025 0.36331 0.40745 0.41792 Eigenvalues --- 0.44786 0.45143 0.45831 0.46819 0.48390 Eigenvalues --- 0.90166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.47747627D-05. DidBck=T Rises=F RFO-DIIS coefs: -3.04440 6.50378 -1.26748 -0.75885 -0.43306 Iteration 1 RMS(Cart)= 0.06487963 RMS(Int)= 0.01124023 Iteration 2 RMS(Cart)= 0.00930502 RMS(Int)= 0.00655892 Iteration 3 RMS(Cart)= 0.00015579 RMS(Int)= 0.00655750 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00655750 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00655750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00024 -0.00348 0.00084 -0.00109 2.63113 R2 2.64939 -0.00097 0.00038 -0.00037 0.00244 2.65182 R3 2.05774 -0.00002 -0.00016 -0.00003 -0.00019 2.05755 R4 2.66010 -0.00068 0.00367 -0.00056 0.00226 2.66236 R5 2.05722 -0.00007 0.00001 0.00015 0.00016 2.05738 R6 2.65430 0.00134 -0.00141 -0.00116 -0.00469 2.64961 R7 2.81012 -0.00053 -0.00001 0.00009 0.00513 2.81525 R8 2.65838 -0.00059 0.00463 -0.00052 0.00257 2.66095 R9 2.83805 0.00070 0.00490 -0.00125 -0.00090 2.83715 R10 2.63250 0.00037 -0.00332 0.00058 -0.00189 2.63062 R11 2.05908 -0.00003 0.00011 0.00024 0.00035 2.05943 R12 2.05662 -0.00001 0.00005 0.00003 0.00008 2.05670 R13 2.09108 0.00025 0.00406 0.00001 0.00407 2.09514 R14 2.09155 -0.00113 -0.00024 -0.00182 -0.00206 2.08949 R15 3.46363 0.00026 -0.00863 -0.00251 -0.00633 3.45730 R16 2.09972 -0.00019 0.00117 0.00002 0.00119 2.10091 R17 2.10009 0.00003 0.00127 0.00089 0.00216 2.10225 R18 2.70602 0.00026 -0.00218 -0.00271 -0.01013 2.69589 R19 3.13739 0.00507 0.00700 0.00578 0.01132 3.14871 R20 2.75405 0.00224 -0.00097 0.00318 0.00221 2.75626 A1 2.09460 0.00008 -0.00142 -0.00073 -0.00107 2.09353 A2 2.09635 -0.00009 0.00255 -0.00021 0.00179 2.09814 A3 2.09223 0.00002 -0.00113 0.00095 -0.00072 2.09151 A4 2.10181 0.00016 0.00314 0.00082 0.00170 2.10352 A5 2.09274 -0.00015 -0.00030 -0.00079 0.00003 2.09277 A6 2.08863 -0.00001 -0.00283 -0.00002 -0.00173 2.08690 A7 2.08744 -0.00014 -0.00108 -0.00014 -0.00118 2.08625 A8 2.09408 -0.00076 -0.01356 -0.00303 -0.00705 2.08703 A9 2.10163 0.00090 0.01493 0.00318 0.00826 2.10990 A10 2.08584 -0.00033 -0.00357 -0.00022 0.00061 2.08645 A11 2.14660 0.00045 0.02488 0.00463 0.01014 2.15674 A12 2.05061 -0.00011 -0.02126 -0.00435 -0.01065 2.03996 A13 2.10415 0.00020 0.00370 0.00086 0.00091 2.10505 A14 2.09053 -0.00009 -0.00329 0.00010 -0.00137 2.08916 A15 2.08851 -0.00011 -0.00041 -0.00096 0.00046 2.08897 A16 2.09245 0.00004 -0.00076 -0.00055 -0.00094 2.09150 A17 2.09350 0.00001 -0.00145 0.00092 -0.00071 2.09278 A18 2.09723 -0.00005 0.00221 -0.00037 0.00165 2.09888 A19 1.93395 0.00015 -0.00274 -0.00245 -0.00620 1.92775 A20 1.95739 0.00035 -0.00498 0.00285 0.00037 1.95776 A21 1.91582 -0.00086 0.01163 0.00047 0.00887 1.92468 A22 1.86182 -0.00034 -0.00265 -0.00269 -0.00586 1.85596 A23 1.88042 0.00039 -0.00360 0.00159 -0.00233 1.87809 A24 1.91224 0.00036 0.00213 0.00013 0.00459 1.91684 A25 1.94679 -0.00028 -0.01258 -0.00178 -0.00887 1.93792 A26 1.93644 0.00010 -0.00447 0.00030 0.00519 1.94164 A27 2.02762 0.00028 0.02523 0.00044 -0.00761 2.02001 A28 1.91073 0.00000 0.00104 -0.00022 -0.00114 1.90958 A29 1.83354 0.00019 0.00703 0.00508 0.02366 1.85720 A30 1.79966 -0.00029 -0.01632 -0.00377 -0.01039 1.78927 A31 2.15118 -0.00172 0.01045 -0.01369 -0.03907 2.11210 A32 1.67800 0.00121 0.00309 -0.00756 -0.02248 1.65552 A33 1.87811 -0.00032 0.00307 0.00152 0.00499 1.88310 A34 1.97555 -0.00061 -0.00898 -0.00124 -0.00795 1.96760 D1 0.00821 0.00002 -0.00021 -0.00141 -0.00140 0.00680 D2 -3.13028 0.00006 0.00017 -0.00229 -0.00208 -3.13236 D3 -3.13848 -0.00002 -0.00079 -0.00007 -0.00072 -3.13920 D4 0.00623 0.00002 -0.00041 -0.00096 -0.00140 0.00483 D5 -0.00183 0.00001 -0.00154 0.00228 0.00084 -0.00099 D6 3.13393 -0.00002 -0.00101 0.00143 0.00027 3.13420 D7 -3.13834 0.00004 -0.00098 0.00095 0.00015 -3.13819 D8 -0.00259 0.00001 -0.00045 0.00010 -0.00042 -0.00300 D9 -0.00321 -0.00003 0.00230 -0.00181 0.00013 -0.00307 D10 -3.13619 0.00013 -0.00413 -0.00345 -0.00752 3.13947 D11 3.13528 -0.00007 0.00194 -0.00093 0.00082 3.13610 D12 0.00230 0.00009 -0.00449 -0.00256 -0.00684 -0.00454 D13 -0.00805 0.00002 -0.00262 0.00413 0.00168 -0.00637 D14 3.11497 0.00032 0.00055 0.00806 0.01063 3.12560 D15 3.12490 -0.00015 0.00308 0.00574 0.00937 3.13426 D16 -0.03526 0.00015 0.00625 0.00967 0.01831 -0.01696 D17 -1.76636 0.00007 0.05044 0.01730 0.06752 -1.69884 D18 0.31206 -0.00003 0.04142 0.01411 0.05621 0.36827 D19 2.44202 0.00005 0.04889 0.01655 0.06868 2.51070 D20 1.38391 0.00024 0.04438 0.01567 0.05980 1.44371 D21 -2.82085 0.00013 0.03537 0.01248 0.04850 -2.77236 D22 -0.69090 0.00022 0.04284 0.01492 0.06097 -0.62993 D23 0.01449 0.00001 0.00090 -0.00329 -0.00225 0.01223 D24 -3.12435 0.00002 0.00095 -0.00304 -0.00178 -3.12613 D25 -3.10955 -0.00028 -0.00261 -0.00709 -0.01082 -3.12037 D26 0.03480 -0.00027 -0.00256 -0.00685 -0.01034 0.02445 D27 2.41674 -0.00026 -0.09796 -0.05765 -0.16163 2.25510 D28 -1.73116 -0.00039 -0.10881 -0.05897 -0.16568 -1.89684 D29 0.31635 -0.00050 -0.11612 -0.06337 -0.18054 0.13581 D30 -0.74307 0.00003 -0.09465 -0.05376 -0.15281 -0.89588 D31 1.39221 -0.00010 -0.10551 -0.05508 -0.15685 1.23537 D32 -2.84346 -0.00021 -0.11281 -0.05948 -0.17171 -3.01517 D33 -0.00956 -0.00002 0.00118 0.00008 0.00101 -0.00855 D34 3.13788 0.00000 0.00067 0.00093 0.00159 3.13947 D35 3.12928 -0.00004 0.00112 -0.00016 0.00053 3.12981 D36 -0.00646 -0.00001 0.00061 0.00069 0.00111 -0.00536 D37 1.01467 -0.00023 -0.00289 0.00566 -0.00369 1.01099 D38 -1.02254 0.00003 0.00460 0.00968 0.01269 -1.00984 D39 -1.09280 -0.00014 -0.00455 0.00739 0.00008 -1.09273 D40 -3.13001 0.00012 0.00294 0.01140 0.01646 -3.11356 D41 -3.11187 -0.00013 -0.00048 0.00964 0.00589 -3.10598 D42 1.13411 0.00013 0.00701 0.01365 0.02227 1.15638 D43 0.26729 -0.00025 0.16723 0.09017 0.25205 0.51934 D44 -1.89294 -0.00021 0.16244 0.08826 0.25028 -1.64266 D45 2.38912 -0.00017 0.16463 0.08809 0.24686 2.63598 D46 -0.85059 0.00012 -0.10662 -0.06105 -0.16023 -1.01082 D47 1.10686 0.00019 -0.10454 -0.06353 -0.16796 0.93890 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.290871 0.001800 NO RMS Displacement 0.069817 0.001200 NO Predicted change in Energy=-1.322906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093692 0.589750 0.088866 2 6 0 0.161285 0.000052 0.214872 3 6 0 1.315881 0.796297 0.348263 4 6 0 1.195666 2.193247 0.349909 5 6 0 -0.076362 2.780859 0.210481 6 6 0 -1.213701 1.987890 0.085999 7 1 0 2.941585 0.080951 1.551696 8 1 0 -1.982928 -0.030455 -0.011691 9 1 0 0.254489 -1.084649 0.208345 10 6 0 2.647891 0.143143 0.484413 11 6 0 2.361184 3.126657 0.506048 12 1 0 -0.171103 3.866453 0.196876 13 1 0 -2.194290 2.448162 -0.019473 14 1 0 2.364789 3.897943 -0.294642 15 1 0 2.347588 3.625799 1.500154 16 1 0 2.645051 -0.894190 0.101618 17 8 0 3.650640 2.516727 0.483917 18 16 0 3.925823 1.121939 -0.385077 19 8 0 3.525774 1.240379 -1.782681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392332 0.000000 3 C 2.432281 1.408862 0.000000 4 C 2.807224 2.428638 1.402114 0.000000 5 C 2.418824 2.790947 2.428129 1.408114 0.000000 6 C 1.403284 2.420474 2.808463 2.432462 1.392062 7 H 4.322292 3.086051 2.145434 2.992377 4.265720 8 H 1.088810 2.156365 3.419828 3.896032 3.404092 9 H 2.153016 1.088718 2.164276 3.413277 3.879642 10 C 3.788846 2.505261 1.489764 2.515944 3.801860 11 C 4.306519 3.834057 2.558931 1.501354 2.479630 12 H 3.405822 3.880704 3.414659 2.165894 1.089805 13 H 2.162579 3.405421 3.896817 3.419535 2.156196 14 H 4.801282 4.506504 3.336726 2.165244 2.731711 15 H 4.801223 4.424694 3.224493 2.168454 2.872754 16 H 4.022492 2.642270 2.164549 3.419742 4.574268 17 O 5.135951 4.310642 2.903340 2.479818 3.746342 18 S 5.069850 3.973703 2.730500 3.023519 4.373122 19 O 5.026477 4.104682 3.101896 3.299288 4.395584 6 7 8 9 10 6 C 0.000000 7 H 4.801155 0.000000 8 H 2.162168 5.167922 0.000000 9 H 3.407499 3.222375 2.483098 0.000000 10 C 4.298106 1.108701 4.660551 2.704082 0.000000 11 C 3.775319 3.272089 5.395064 4.718251 2.997336 12 H 2.151349 5.084722 4.302569 4.969374 4.678936 13 H 1.088360 5.869367 2.487625 4.304552 5.386439 14 H 4.074160 4.279145 5.866431 5.434389 3.845204 15 H 4.167177 3.594640 5.865769 5.313959 3.640166 16 H 4.816285 1.772444 4.709253 2.400511 1.105712 17 O 4.909157 2.752438 6.202488 4.957791 2.576705 18 S 5.233211 2.409039 6.031647 4.324336 1.829526 19 O 5.149113 3.578214 5.924291 4.480095 2.667268 11 12 13 14 15 11 C 0.000000 12 H 2.656194 0.000000 13 H 4.635609 2.480250 0.000000 14 H 1.111755 2.583279 4.791950 0.000000 15 H 1.112463 2.846095 4.932013 1.815392 0.000000 16 H 4.051092 5.532045 5.882618 4.816648 4.740748 17 O 1.426604 4.063235 5.866967 2.041402 1.990156 18 S 2.694642 4.965465 6.272824 3.186096 3.509165 19 O 3.186313 4.947910 6.106289 3.259569 4.225559 16 17 18 19 16 H 0.000000 17 O 3.576551 0.000000 18 S 2.437627 1.666227 0.000000 19 O 2.980376 2.604251 1.458548 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 -2.892409 -0.873279 -0.141843 2 6 0 -1.670327 -1.433000 0.221222 3 6 0 -0.529553 -0.621069 0.377093 4 6 0 -0.629698 0.760549 0.160236 5 6 0 -1.867101 1.316171 -0.217785 6 6 0 -2.991784 0.508856 -0.363279 7 1 0 0.927865 -1.145740 1.861525 8 1 0 -3.771360 -1.505170 -0.258738 9 1 0 -1.592069 -2.506565 0.384438 10 6 0 0.766872 -1.241759 0.768786 11 6 0 0.521055 1.711540 0.319764 12 1 0 -1.944427 2.387664 -0.401083 13 1 0 -3.945824 0.944683 -0.653780 14 1 0 0.632582 2.357231 -0.578370 15 1 0 0.393735 2.350854 1.221230 16 1 0 0.796166 -2.323977 0.543963 17 8 0 1.795070 1.110249 0.544563 18 16 0 2.154401 -0.395643 -0.071461 19 8 0 1.928753 -0.484843 -1.509685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0576046 0.7657295 0.6447692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3414424822 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.016431 0.001630 0.001338 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774194676052E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210185 0.001668793 -0.000006364 2 6 0.000949071 0.000052177 0.000064268 3 6 0.001187630 -0.002763989 -0.000023646 4 6 -0.003106964 0.002130400 0.001242818 5 6 0.000719916 -0.000298417 -0.000032507 6 6 -0.000351493 -0.001877248 -0.000291076 7 1 -0.000236290 -0.000162169 -0.000259954 8 1 0.000134416 -0.000055943 -0.000007360 9 1 -0.000131853 0.000089746 -0.000041880 10 6 -0.001730862 -0.001905764 -0.000747560 11 6 -0.000633333 0.001982717 -0.000087725 12 1 -0.000047538 -0.000127264 0.000121629 13 1 0.000102166 0.000025449 0.000066056 14 1 0.000174163 -0.000149490 0.000110732 15 1 -0.000211040 0.000064831 -0.000257717 16 1 -0.000141895 0.000644626 0.000080456 17 8 0.002604485 0.006059632 0.001490951 18 16 0.001465300 -0.006179926 0.000797057 19 8 -0.000535697 0.000801840 -0.002218177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179926 RMS 0.001554900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006181225 RMS 0.000950266 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -7.27D-05 DEPred=-1.32D-05 R= 5.50D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 3.2955D+00 1.9727D+00 Trust test= 5.50D+00 RLast= 6.58D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00509 0.01534 0.01599 0.01747 Eigenvalues --- 0.02073 0.02087 0.02113 0.02117 0.02121 Eigenvalues --- 0.02175 0.04348 0.05603 0.05859 0.06875 Eigenvalues --- 0.07206 0.09766 0.09996 0.11221 0.12278 Eigenvalues --- 0.12832 0.15921 0.16000 0.16002 0.16007 Eigenvalues --- 0.18008 0.20347 0.22001 0.22670 0.23381 Eigenvalues --- 0.24719 0.26219 0.28590 0.32396 0.32757 Eigenvalues --- 0.33019 0.33202 0.33557 0.34869 0.34912 Eigenvalues --- 0.35009 0.35021 0.36257 0.40787 0.41941 Eigenvalues --- 0.44426 0.45110 0.45822 0.47553 0.50554 Eigenvalues --- 0.87338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.63715111D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57363 -3.99437 5.25471 0.97568 -1.80966 Iteration 1 RMS(Cart)= 0.06199474 RMS(Int)= 0.00579567 Iteration 2 RMS(Cart)= 0.00635402 RMS(Int)= 0.00151174 Iteration 3 RMS(Cart)= 0.00004786 RMS(Int)= 0.00151097 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00151097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 0.00001 0.00102 0.00112 0.00249 2.63361 R2 2.65182 -0.00152 -0.00560 0.00117 -0.00386 2.64797 R3 2.05755 -0.00008 0.00003 0.00028 0.00031 2.05786 R4 2.66236 -0.00084 -0.00341 0.00003 -0.00359 2.65877 R5 2.05738 -0.00010 -0.00048 0.00031 -0.00016 2.05721 R6 2.64961 0.00305 0.00806 -0.00257 0.00490 2.65452 R7 2.81525 -0.00114 -0.00429 -0.00261 -0.00602 2.80923 R8 2.66095 -0.00058 -0.00354 -0.00001 -0.00390 2.65705 R9 2.83715 0.00268 0.00292 -0.00078 0.00127 2.83842 R10 2.63062 0.00051 0.00183 0.00123 0.00328 2.63390 R11 2.05943 -0.00012 -0.00031 0.00022 -0.00009 2.05934 R12 2.05670 -0.00009 -0.00016 0.00027 0.00012 2.05682 R13 2.09514 -0.00030 -0.00030 -0.00171 -0.00201 2.09313 R14 2.08949 -0.00063 -0.00315 0.00071 -0.00244 2.08706 R15 3.45730 0.00088 0.00394 -0.00186 0.00296 3.46026 R16 2.10091 -0.00018 -0.00113 -0.00006 -0.00119 2.09972 R17 2.10225 -0.00020 -0.00072 -0.00004 -0.00076 2.10149 R18 2.69589 0.00270 0.00814 0.00033 0.00752 2.70342 R19 3.14871 0.00618 0.00883 0.00116 0.00985 3.15856 R20 2.75626 0.00234 -0.00091 0.00193 0.00102 2.75727 A1 2.09353 0.00034 0.00099 -0.00078 0.00043 2.09396 A2 2.09814 -0.00029 -0.00187 -0.00003 -0.00201 2.09613 A3 2.09151 -0.00004 0.00086 0.00084 0.00159 2.09309 A4 2.10352 0.00016 -0.00060 0.00024 -0.00094 2.10258 A5 2.09277 -0.00021 -0.00138 -0.00007 -0.00115 2.09161 A6 2.08690 0.00005 0.00196 -0.00016 0.00209 2.08899 A7 2.08625 -0.00023 0.00049 0.00062 0.00126 2.08751 A8 2.08703 -0.00110 0.00324 -0.00154 0.00414 2.09118 A9 2.10990 0.00133 -0.00373 0.00092 -0.00543 2.10447 A10 2.08645 -0.00073 -0.00248 0.00017 -0.00138 2.08507 A11 2.15674 0.00019 -0.00529 0.00149 -0.00817 2.14857 A12 2.03996 0.00054 0.00778 -0.00170 0.00949 2.04945 A13 2.10505 0.00019 0.00073 0.00035 0.00025 2.10530 A14 2.08916 -0.00005 0.00071 -0.00005 0.00107 2.09023 A15 2.08897 -0.00014 -0.00144 -0.00029 -0.00132 2.08765 A16 2.09150 0.00027 0.00088 -0.00058 0.00040 2.09190 A17 2.09278 -0.00007 0.00076 0.00073 0.00144 2.09423 A18 2.09888 -0.00021 -0.00165 -0.00014 -0.00184 2.09704 A19 1.92775 -0.00011 0.00966 -0.00274 0.00639 1.93414 A20 1.95776 0.00008 0.00272 -0.00040 0.00304 1.96080 A21 1.92468 -0.00030 -0.01711 0.00449 -0.01308 1.91161 A22 1.85596 -0.00002 -0.00167 0.00075 -0.00103 1.85494 A23 1.87809 0.00011 0.00644 0.00063 0.00688 1.88496 A24 1.91684 0.00025 0.00082 -0.00287 -0.00152 1.91532 A25 1.93792 -0.00011 0.00452 -0.00152 0.00436 1.94228 A26 1.94164 0.00026 -0.00822 0.00080 -0.00558 1.93605 A27 2.02001 -0.00028 0.01973 -0.00025 0.01211 2.03213 A28 1.90958 -0.00007 0.00007 -0.00057 -0.00095 1.90863 A29 1.85720 0.00034 -0.02332 -0.00015 -0.02115 1.83605 A30 1.78927 -0.00013 0.00628 0.00187 0.01056 1.79983 A31 2.11210 -0.00150 0.03955 -0.00413 0.02662 2.13872 A32 1.65552 0.00150 0.02947 -0.00024 0.02545 1.68098 A33 1.88310 -0.00021 -0.00617 0.00040 -0.00526 1.87785 A34 1.96760 -0.00107 -0.00116 -0.00208 -0.00304 1.96456 D1 0.00680 0.00005 0.00123 -0.00140 -0.00016 0.00665 D2 -3.13236 0.00012 0.00623 -0.00655 -0.00039 -3.13275 D3 -3.13920 -0.00002 -0.00381 0.00473 0.00096 -3.13824 D4 0.00483 0.00005 0.00119 -0.00042 0.00072 0.00555 D5 -0.00099 -0.00003 -0.00156 0.00289 0.00140 0.00041 D6 3.13420 -0.00003 -0.00382 0.00606 0.00225 3.13645 D7 -3.13819 0.00004 0.00348 -0.00322 0.00030 -3.13790 D8 -0.00300 0.00004 0.00122 -0.00004 0.00114 -0.00186 D9 -0.00307 0.00001 0.00025 -0.00227 -0.00215 -0.00523 D10 3.13947 0.00025 0.01387 -0.00858 0.00508 -3.13863 D11 3.13610 -0.00006 -0.00475 0.00286 -0.00192 3.13418 D12 -0.00454 0.00018 0.00887 -0.00345 0.00531 0.00077 D13 -0.00637 -0.00009 -0.00139 0.00442 0.00319 -0.00318 D14 3.12560 0.00044 -0.00148 -0.00187 -0.00272 3.12288 D15 3.13426 -0.00033 -0.01536 0.01081 -0.00409 3.13017 D16 -0.01696 0.00019 -0.01545 0.00452 -0.01001 -0.02696 D17 -1.69884 0.00004 -0.08333 0.01694 -0.06636 -1.76521 D18 0.36827 -0.00001 -0.07739 0.01580 -0.06139 0.30688 D19 2.51070 0.00016 -0.08665 0.01506 -0.07060 2.44010 D20 1.44371 0.00029 -0.06944 0.01054 -0.05906 1.38465 D21 -2.77236 0.00024 -0.06349 0.00940 -0.05408 -2.82644 D22 -0.62993 0.00040 -0.07275 0.00866 -0.06330 -0.69323 D23 0.01223 0.00011 0.00106 -0.00297 -0.00197 0.01026 D24 -3.12613 0.00009 0.00346 -0.00762 -0.00412 -3.13025 D25 -3.12037 -0.00038 0.00115 0.00290 0.00370 -3.11667 D26 0.02445 -0.00040 0.00355 -0.00176 0.00155 0.02600 D27 2.25510 -0.00072 0.17245 -0.02327 0.14801 2.40311 D28 -1.89684 -0.00070 0.16977 -0.02451 0.14593 -1.75091 D29 0.13581 -0.00087 0.18540 -0.02167 0.16381 0.29963 D30 -0.89588 -0.00021 0.17233 -0.02940 0.14216 -0.75372 D31 1.23537 -0.00020 0.16965 -0.03064 0.14008 1.37544 D32 -3.01517 -0.00037 0.18528 -0.02780 0.15796 -2.85721 D33 -0.00855 -0.00005 0.00038 -0.00070 -0.00035 -0.00890 D34 3.13947 -0.00005 0.00264 -0.00389 -0.00121 3.13826 D35 3.12981 -0.00004 -0.00201 0.00396 0.00181 3.13161 D36 -0.00536 -0.00004 0.00025 0.00077 0.00095 -0.00441 D37 1.01099 -0.00055 0.01633 -0.00659 0.00767 1.01866 D38 -1.00984 0.00006 0.00719 -0.00435 0.00208 -1.00776 D39 -1.09273 -0.00032 0.01052 -0.00628 0.00339 -1.08934 D40 -3.11356 0.00029 0.00138 -0.00403 -0.00220 -3.11576 D41 -3.10598 -0.00048 0.00856 -0.00601 0.00162 -3.10436 D42 1.15638 0.00013 -0.00058 -0.00377 -0.00397 1.15241 D43 0.51934 -0.00072 -0.25851 0.02247 -0.23643 0.28291 D44 -1.64266 -0.00065 -0.25869 0.02473 -0.23372 -1.87638 D45 2.63598 -0.00064 -0.25280 0.02462 -0.22900 2.40698 D46 -1.01082 0.00081 0.15615 -0.00786 0.14922 -0.86160 D47 0.93890 0.00103 0.16346 -0.00807 0.15496 1.09386 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.272285 0.001800 NO RMS Displacement 0.065396 0.001200 NO Predicted change in Energy=-8.033045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085355 0.590444 0.063294 2 6 0 0.169874 0.003099 0.210535 3 6 0 1.317958 0.802028 0.362698 4 6 0 1.195076 2.201348 0.359418 5 6 0 -0.074714 2.783767 0.200045 6 6 0 -1.208937 1.986218 0.058182 7 1 0 2.965649 0.155008 1.576640 8 1 0 -1.970361 -0.033719 -0.050924 9 1 0 0.264379 -1.081412 0.205915 10 6 0 2.650201 0.160242 0.514887 11 6 0 2.363563 3.127884 0.539014 12 1 0 -0.174252 3.868878 0.186134 13 1 0 -2.188541 2.445230 -0.061610 14 1 0 2.309348 3.986423 -0.164240 15 1 0 2.411701 3.508806 1.582690 16 1 0 2.648055 -0.894489 0.187339 17 8 0 3.661997 2.561343 0.339830 18 16 0 3.896070 1.102117 -0.440926 19 8 0 3.453860 1.133741 -1.831028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.431116 1.406961 0.000000 4 C 2.807681 2.430125 1.404709 0.000000 5 C 2.418835 2.791424 2.427608 1.406051 0.000000 6 C 1.401243 2.420143 2.807176 2.432346 1.393798 7 H 4.346315 3.115394 2.146433 2.967165 4.248434 8 H 1.088972 2.156460 3.417981 3.896652 3.405097 9 H 2.153422 1.088631 2.163783 3.415593 3.880029 10 C 3.787267 2.503866 1.486580 2.511508 3.795677 11 C 4.308126 3.832030 2.556166 1.502027 2.485661 12 H 3.404898 3.881142 3.415177 2.164658 1.089756 13 H 2.161677 3.405904 3.895598 3.418422 2.156695 14 H 4.807125 4.537034 3.376520 2.168481 2.694965 15 H 4.801542 4.381619 3.164064 2.164721 2.935923 16 H 4.019797 2.635827 2.162887 3.424173 4.576374 17 O 5.147647 4.330849 2.930910 2.493126 3.745934 18 S 5.032956 3.939135 2.717081 3.023942 4.359578 19 O 4.948545 4.028758 3.079699 3.322640 4.393026 6 7 8 9 10 6 C 0.000000 7 H 4.804812 0.000000 8 H 2.161438 5.200843 0.000000 9 H 3.406294 3.271770 2.481470 0.000000 10 C 4.293683 1.107635 4.659115 2.707271 0.000000 11 C 3.781185 3.205802 5.396911 4.715475 2.981550 12 H 2.152059 5.058193 4.302612 4.969725 4.673285 13 H 1.088423 5.873214 2.488554 4.304136 5.382094 14 H 4.053224 4.259241 5.872843 5.477396 3.900904 15 H 4.213244 3.399244 5.866911 5.251343 3.522778 16 H 4.815760 1.769878 4.703984 2.391066 1.104423 17 O 4.912850 2.793751 6.213734 4.983112 2.611448 18 S 5.204983 2.415216 5.988091 4.286652 1.831092 19 O 5.102696 3.578892 5.826998 4.385069 2.663998 11 12 13 14 15 11 C 0.000000 12 H 2.667227 0.000000 13 H 4.642027 2.479014 0.000000 14 H 1.111123 2.510945 4.755713 0.000000 15 H 1.112060 2.960941 4.999714 1.813934 0.000000 16 H 4.047727 5.536703 5.882886 4.905265 4.625135 17 O 1.430586 4.055869 5.865443 2.028448 2.001407 18 S 2.722608 4.961420 6.242621 3.303554 3.477144 19 O 3.283665 4.971228 6.057023 3.496553 4.287249 16 17 18 19 16 H 0.000000 17 O 3.604733 0.000000 18 S 2.436943 1.671440 0.000000 19 O 2.972682 2.606529 1.459087 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 -2.868163 -0.890402 -0.147363 2 6 0 -1.646922 -1.429180 0.253313 3 6 0 -0.522110 -0.600689 0.420462 4 6 0 -0.632987 0.777916 0.174772 5 6 0 -1.867138 1.309675 -0.238849 6 6 0 -2.979525 0.484397 -0.394361 7 1 0 0.950098 -1.020662 1.924922 8 1 0 -3.735689 -1.536746 -0.271854 9 1 0 -1.560789 -2.498804 0.436628 10 6 0 0.774449 -1.191345 0.844705 11 6 0 0.509475 1.737035 0.350715 12 1 0 -1.955862 2.376828 -0.441039 13 1 0 -3.931968 0.904709 -0.711935 14 1 0 0.553002 2.469832 -0.483377 15 1 0 0.425306 2.282221 1.316305 16 1 0 0.806668 -2.285075 0.694818 17 8 0 1.818451 1.163389 0.414646 18 16 0 2.140380 -0.399521 -0.082734 19 8 0 1.881633 -0.598939 -1.504781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0215508 0.7728408 0.6483636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2152621154 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.015258 -0.002329 -0.000748 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774725299102E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.000055529 0.000671329 0.000093255 2 6 0.000153921 0.000006018 0.000059457 3 6 -0.000031973 -0.001101102 0.000009037 4 6 -0.000976157 0.000941562 0.000790492 5 6 0.000143895 -0.000060945 0.000054921 6 6 0.000001078 -0.000701539 -0.000102986 7 1 -0.000066030 -0.000050833 -0.000053354 8 1 0.000104839 -0.000003127 -0.000057399 9 1 -0.000064885 0.000037237 -0.000073564 10 6 -0.000094249 -0.000466240 -0.000093717 11 6 -0.000117610 0.000597162 -0.000496729 12 1 -0.000045570 -0.000055518 -0.000022751 13 1 0.000097122 0.000014344 -0.000001751 14 1 0.000095564 -0.000014161 -0.000043235 15 1 0.000034991 -0.000061796 -0.000212619 16 1 -0.000001855 -0.000021233 -0.000130459 17 8 0.000588276 0.001517590 0.000688248 18 16 0.000425121 -0.001425024 0.000415545 19 8 -0.000190950 0.000176277 -0.000822390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517590 RMS 0.000457493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595441 RMS 0.000278670 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -5.31D-05 DEPred=-8.03D-05 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 3.3177D+00 1.8271D+00 Trust test= 6.61D-01 RLast= 6.09D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00546 0.01476 0.01631 0.01740 Eigenvalues --- 0.02065 0.02084 0.02114 0.02118 0.02124 Eigenvalues --- 0.02190 0.04241 0.04828 0.05737 0.06968 Eigenvalues --- 0.07241 0.09657 0.10000 0.11195 0.12401 Eigenvalues --- 0.13063 0.15633 0.16000 0.16002 0.16007 Eigenvalues --- 0.18459 0.21249 0.22001 0.22675 0.23129 Eigenvalues --- 0.24680 0.26030 0.29006 0.32298 0.32786 Eigenvalues --- 0.33038 0.33204 0.33296 0.34869 0.34914 Eigenvalues --- 0.35006 0.35027 0.36365 0.40849 0.41891 Eigenvalues --- 0.44364 0.45169 0.45820 0.47758 0.49952 Eigenvalues --- 0.86263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.55259043D-05. DidBck=T Rises=F En-DIIS coefs: 0.56025 0.43975 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11283295 RMS(Int)= 0.08860698 Iteration 2 RMS(Cart)= 0.07683145 RMS(Int)= 0.02629482 Iteration 3 RMS(Cart)= 0.02859487 RMS(Int)= 0.00784851 Iteration 4 RMS(Cart)= 0.00098054 RMS(Int)= 0.00779856 Iteration 5 RMS(Cart)= 0.00000645 RMS(Int)= 0.00779855 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00779855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00006 -0.00109 -0.00444 -0.00345 2.63016 R2 2.64797 -0.00060 0.00170 0.00392 0.00879 2.65676 R3 2.05786 -0.00008 -0.00013 -0.00035 -0.00048 2.05738 R4 2.65877 -0.00022 0.00158 0.00924 0.00976 2.66853 R5 2.05721 -0.00004 0.00007 0.00088 0.00095 2.05817 R6 2.65452 0.00120 -0.00216 -0.00922 -0.01503 2.63949 R7 2.80923 0.00007 0.00265 0.00081 0.01008 2.81931 R8 2.65705 -0.00021 0.00171 0.00979 0.00943 2.66648 R9 2.83842 0.00074 -0.00056 0.01231 0.00472 2.84314 R10 2.63390 0.00002 -0.00144 -0.00413 -0.00450 2.62940 R11 2.05934 -0.00005 0.00004 0.00083 0.00087 2.06021 R12 2.05682 -0.00008 -0.00005 0.00020 0.00015 2.05697 R13 2.09313 -0.00007 0.00089 0.00736 0.00824 2.10137 R14 2.08706 0.00006 0.00107 0.00106 0.00213 2.08919 R15 3.46026 0.00027 -0.00130 -0.02719 -0.02155 3.43871 R16 2.09972 0.00001 0.00053 0.00460 0.00513 2.10485 R17 2.10149 -0.00022 0.00034 0.00316 0.00350 2.10499 R18 2.70342 0.00058 -0.00331 -0.01219 -0.02198 2.68143 R19 3.15856 0.00160 -0.00433 0.05499 0.04943 3.20799 R20 2.75727 0.00085 -0.00045 0.00705 0.00661 2.76388 A1 2.09396 0.00018 -0.00019 -0.00337 -0.00216 2.09180 A2 2.09613 -0.00015 0.00088 0.00408 0.00425 2.10038 A3 2.09309 -0.00003 -0.00070 -0.00069 -0.00209 2.09100 A4 2.10258 -0.00001 0.00041 0.00580 0.00329 2.10587 A5 2.09161 -0.00007 0.00051 -0.00172 0.00025 2.09186 A6 2.08899 0.00008 -0.00092 -0.00408 -0.00354 2.08545 A7 2.08751 -0.00013 -0.00055 -0.00226 -0.00297 2.08454 A8 2.09118 -0.00007 -0.00182 -0.02976 -0.01928 2.07189 A9 2.10447 0.00020 0.00239 0.03231 0.02176 2.12623 A10 2.08507 -0.00022 0.00061 -0.00346 0.00338 2.08844 A11 2.14857 0.00005 0.00359 0.03855 0.01525 2.16381 A12 2.04945 0.00017 -0.00417 -0.03474 -0.01862 2.03083 A13 2.10530 0.00001 -0.00011 0.00556 0.00050 2.10580 A14 2.09023 0.00005 -0.00047 -0.00499 -0.00298 2.08725 A15 2.08765 -0.00006 0.00058 -0.00057 0.00248 2.09013 A16 2.09190 0.00017 -0.00017 -0.00220 -0.00200 2.08990 A17 2.09423 -0.00003 -0.00063 -0.00143 -0.00226 2.09197 A18 2.09704 -0.00014 0.00081 0.00365 0.00427 2.10131 A19 1.93414 -0.00005 -0.00281 -0.02016 -0.02149 1.91265 A20 1.96080 0.00005 -0.00134 -0.01145 -0.01066 1.95014 A21 1.91161 -0.00005 0.00575 0.05353 0.05159 1.96320 A22 1.85494 0.00002 0.00045 -0.01082 -0.01152 1.84341 A23 1.88496 -0.00002 -0.00302 -0.00692 -0.00905 1.87592 A24 1.91532 0.00005 0.00067 -0.00640 -0.00210 1.91322 A25 1.94228 0.00008 -0.00192 -0.02695 -0.02303 1.91925 A26 1.93605 -0.00001 0.00246 0.00198 0.01748 1.95353 A27 2.03213 0.00008 -0.00533 0.01342 -0.03298 1.99915 A28 1.90863 0.00000 0.00042 -0.00244 -0.00443 1.90420 A29 1.83605 0.00005 0.00930 0.03318 0.05695 1.89301 A30 1.79983 -0.00022 -0.00464 -0.01761 -0.01077 1.78906 A31 2.13872 -0.00045 -0.01170 -0.05757 -0.10190 2.03682 A32 1.68098 0.00047 -0.01119 0.00620 -0.02512 1.65586 A33 1.87785 0.00005 0.00231 0.01277 0.01244 1.89029 A34 1.96456 -0.00031 0.00134 -0.05731 -0.05135 1.91321 D1 0.00665 0.00002 0.00007 -0.00561 -0.00518 0.00147 D2 -3.13275 0.00009 0.00017 -0.01101 -0.01031 3.14013 D3 -3.13824 -0.00005 -0.00042 0.00010 -0.00026 -3.13849 D4 0.00555 0.00001 -0.00032 -0.00530 -0.00539 0.00016 D5 0.00041 -0.00002 -0.00062 0.00358 0.00286 0.00327 D6 3.13645 -0.00005 -0.00099 0.00825 0.00701 -3.13973 D7 -3.13790 0.00006 -0.00013 -0.00213 -0.00204 -3.13994 D8 -0.00186 0.00002 -0.00050 0.00254 0.00211 0.00025 D9 -0.00523 -0.00001 0.00095 0.00073 0.00144 -0.00378 D10 -3.13863 0.00011 -0.00223 -0.03991 -0.04079 3.10377 D11 3.13418 -0.00007 0.00085 0.00613 0.00656 3.14074 D12 0.00077 0.00005 -0.00234 -0.03451 -0.03567 -0.03490 D13 -0.00318 -0.00002 -0.00140 0.00612 0.00454 0.00136 D14 3.12288 0.00023 0.00120 0.03283 0.03555 -3.12476 D15 3.13017 -0.00013 0.00180 0.04677 0.04793 -3.10509 D16 -0.02696 0.00011 0.00440 0.07348 0.07894 0.05197 D17 -1.76521 0.00002 0.02918 0.21403 0.24240 -1.52280 D18 0.30688 0.00004 0.02699 0.17914 0.20733 0.51421 D19 2.44010 0.00010 0.03105 0.20119 0.23470 2.67480 D20 1.38465 0.00014 0.02597 0.17317 0.19924 1.58389 D21 -2.82644 0.00016 0.02378 0.13828 0.16417 -2.66228 D22 -0.69323 0.00022 0.02783 0.16032 0.19154 -0.50169 D23 0.01026 0.00002 0.00087 -0.00818 -0.00688 0.00338 D24 -3.13025 0.00008 0.00181 -0.01177 -0.00969 -3.13995 D25 -3.11667 -0.00021 -0.00163 -0.03401 -0.03586 3.13066 D26 0.02600 -0.00015 -0.00068 -0.03760 -0.03867 -0.01267 D27 2.40311 -0.00025 -0.06509 -0.37868 -0.45130 1.95181 D28 -1.75091 -0.00020 -0.06417 -0.39914 -0.46096 -2.21186 D29 0.29963 -0.00043 -0.07204 -0.41149 -0.48461 -0.18498 D30 -0.75372 -0.00001 -0.06251 -0.35225 -0.42106 -1.17478 D31 1.37544 0.00004 -0.06160 -0.37270 -0.43071 0.94473 D32 -2.85721 -0.00019 -0.06946 -0.38505 -0.45436 2.97161 D33 -0.00890 -0.00001 0.00015 0.00334 0.00319 -0.00571 D34 3.13826 0.00003 0.00053 -0.00132 -0.00096 3.13730 D35 3.13161 -0.00007 -0.00079 0.00692 0.00601 3.13762 D36 -0.00441 -0.00003 -0.00042 0.00226 0.00185 -0.00256 D37 1.01866 -0.00018 -0.00338 -0.09966 -0.10625 0.91241 D38 -1.00776 -0.00004 -0.00092 -0.04355 -0.04383 -1.05159 D39 -1.08934 -0.00007 -0.00149 -0.10255 -0.10508 -1.19441 D40 -3.11576 0.00006 0.00097 -0.04644 -0.04266 3.12477 D41 -3.10436 -0.00011 -0.00071 -0.08249 -0.08546 3.09337 D42 1.15241 0.00002 0.00175 -0.02637 -0.02304 1.12937 D43 0.28291 0.00010 0.10397 0.46663 0.55975 0.84266 D44 -1.87638 -0.00009 0.10278 0.46688 0.56808 -1.30830 D45 2.40698 -0.00003 0.10070 0.46409 0.55544 2.96242 D46 -0.86160 0.00005 -0.06562 -0.22019 -0.27296 -1.13457 D47 1.09386 0.00025 -0.06814 -0.21930 -0.28395 0.80991 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.708639 0.001800 NO RMS Displacement 0.202459 0.001200 NO Predicted change in Energy=-5.477060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110655 0.588663 0.132028 2 6 0 0.148305 -0.000712 0.201516 3 6 0 1.310898 0.794311 0.303583 4 6 0 1.190873 2.185649 0.330126 5 6 0 -0.087831 2.777699 0.256446 6 6 0 -1.230301 1.989144 0.161670 7 1 0 2.848640 -0.094578 1.495170 8 1 0 -2.003804 -0.029285 0.056332 9 1 0 0.240968 -1.085683 0.179940 10 6 0 2.634381 0.116401 0.424602 11 6 0 2.359840 3.128970 0.415316 12 1 0 -0.180116 3.863834 0.275699 13 1 0 -2.214934 2.450197 0.109093 14 1 0 2.463275 3.693562 -0.539235 15 1 0 2.250999 3.851391 1.256186 16 1 0 2.637894 -0.867667 -0.079227 17 8 0 3.600855 2.504970 0.705027 18 16 0 3.999306 1.135442 -0.215550 19 8 0 3.746981 1.404646 -1.630828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391823 0.000000 3 C 2.436317 1.412127 0.000000 4 C 2.808316 2.425627 1.396758 0.000000 5 C 2.419407 2.788969 2.427446 1.411040 0.000000 6 C 1.405896 2.421089 2.811665 2.434969 1.391416 7 H 4.242757 2.995690 2.138844 3.050403 4.290370 8 H 1.088716 2.157189 3.424426 3.897032 3.404432 9 H 2.152351 1.089135 2.166660 3.409764 3.878104 10 C 3.786017 2.498811 1.491916 2.524763 3.810672 11 C 4.310191 3.838165 2.561913 1.504525 2.477846 12 H 3.407828 3.879185 3.412605 2.167689 1.090218 13 H 2.164548 3.405935 3.900164 3.423209 2.157206 14 H 4.781628 4.422155 3.231713 2.156060 2.824899 15 H 4.817660 4.513574 3.337211 2.180860 2.760872 16 H 4.027051 2.651128 2.160933 3.403554 4.564093 17 O 5.118485 4.295588 2.886420 2.459783 3.725857 18 S 5.150872 4.036707 2.759240 3.047621 4.429952 19 O 5.231646 4.275861 3.170008 3.314965 4.489194 6 7 8 9 10 6 C 0.000000 7 H 4.770522 0.000000 8 H 2.164130 5.061692 0.000000 9 H 3.408743 3.084165 2.484000 0.000000 10 C 4.302565 1.111996 4.655062 2.689479 0.000000 11 C 3.775268 3.434571 5.398595 4.723169 3.025067 12 H 2.151825 5.131228 4.304687 4.968320 4.689010 13 H 1.088502 5.834112 2.489014 4.305685 5.390919 14 H 4.127809 4.317096 5.845432 5.319497 3.708684 15 H 4.096996 3.998120 5.882401 5.438128 3.845603 16 H 4.814804 1.766580 4.718752 2.420734 1.105552 17 O 4.888904 2.819186 6.185100 4.945438 2.591905 18 S 5.312240 2.400739 6.121097 4.383482 1.819687 19 O 5.322408 3.581417 6.162320 4.666127 2.668753 11 12 13 14 15 11 C 0.000000 12 H 2.647809 0.000000 13 H 4.634982 2.483266 0.000000 14 H 1.113836 2.771394 4.883843 0.000000 15 H 1.113912 2.621417 4.819100 1.814803 0.000000 16 H 4.036706 5.518537 5.881634 4.587691 4.919606 17 O 1.418953 4.040616 5.846498 2.062772 1.984625 18 S 2.657065 5.015278 6.360090 3.001356 3.549502 19 O 3.013994 5.010443 6.298010 2.842290 4.069321 16 17 18 19 16 H 0.000000 17 O 3.594027 0.000000 18 S 2.425793 1.697596 0.000000 19 O 2.966639 2.586172 1.462583 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 -2.940866 -0.852642 -0.136940 2 6 0 -1.709725 -1.442044 0.135209 3 6 0 -0.546704 -0.652083 0.267293 4 6 0 -0.637557 0.733691 0.117926 5 6 0 -1.887828 1.325448 -0.160786 6 6 0 -3.031462 0.542574 -0.284276 7 1 0 0.837062 -1.408443 1.712202 8 1 0 -3.834790 -1.466327 -0.234891 9 1 0 -1.639712 -2.522771 0.250719 10 6 0 0.741188 -1.323913 0.607577 11 6 0 0.536905 1.668828 0.216682 12 1 0 -1.957195 2.407050 -0.278686 13 1 0 -3.994522 1.003858 -0.495390 14 1 0 0.752652 2.115076 -0.780788 15 1 0 0.356639 2.486991 0.950789 16 1 0 0.775467 -2.360812 0.225595 17 8 0 1.726305 1.071364 0.708404 18 16 0 2.188334 -0.401629 0.002250 19 8 0 2.092114 -0.299828 -1.453610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1274274 0.7490628 0.6290154 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 343.9658185942 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 -0.038290 0.009519 0.000228 Ang= -4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775899087133E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-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 0.000713476 0.002794218 0.000136727 2 6 0.000706428 0.000522732 0.000101289 3 6 0.000566967 -0.005732540 0.000819786 4 6 -0.004714830 0.006473218 0.001199191 5 6 0.000581224 -0.001266058 -0.000076853 6 6 0.000442899 -0.002794178 -0.000195702 7 1 -0.000211223 0.000454038 -0.000616440 8 1 0.000299870 0.000015097 -0.000098956 9 1 -0.000142304 0.000383077 -0.000161318 10 6 -0.001467743 -0.002611303 0.000595185 11 6 -0.003644293 0.003864872 -0.000585852 12 1 -0.000034383 -0.000455183 -0.000124047 13 1 0.000330307 -0.000032987 -0.000025359 14 1 0.000741924 -0.000138911 0.000515988 15 1 0.000041970 -0.000984584 -0.000722651 16 1 -0.000279474 0.000001563 -0.000873993 17 8 0.005744604 -0.001058540 -0.001005447 18 16 -0.000098838 0.000492326 0.001996891 19 8 0.000423421 0.000073141 -0.000878439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473218 RMS 0.001878683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005554347 RMS 0.001031507 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.17D-04 DEPred=-5.48D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 1.63D+00 DXNew= 3.3177D+00 4.8913D+00 Trust test= 2.14D+00 RLast= 1.63D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00611 0.01450 0.01628 0.01747 Eigenvalues --- 0.02062 0.02083 0.02115 0.02118 0.02123 Eigenvalues --- 0.02191 0.04108 0.04831 0.05641 0.06823 Eigenvalues --- 0.07313 0.10100 0.10206 0.11263 0.12036 Eigenvalues --- 0.12515 0.15570 0.16000 0.16002 0.16007 Eigenvalues --- 0.17574 0.20779 0.22001 0.22682 0.22829 Eigenvalues --- 0.24634 0.26152 0.29159 0.32315 0.32778 Eigenvalues --- 0.33049 0.33120 0.33236 0.34872 0.34914 Eigenvalues --- 0.35007 0.35029 0.36584 0.40811 0.41869 Eigenvalues --- 0.44394 0.45181 0.45819 0.47593 0.51738 Eigenvalues --- 0.85485 RFO step: Lambda=-2.25970719D-04 EMin= 7.33503345D-04 Quartic linear search produced a step of -0.33257. Iteration 1 RMS(Cart)= 0.04669577 RMS(Int)= 0.00302461 Iteration 2 RMS(Cart)= 0.00249424 RMS(Int)= 0.00219198 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00219198 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63016 -0.00103 0.00115 -0.00169 -0.00113 2.62904 R2 2.65676 -0.00275 -0.00292 -0.00178 -0.00562 2.65114 R3 2.05738 -0.00025 0.00016 -0.00028 -0.00012 2.05725 R4 2.66853 -0.00197 -0.00325 0.00004 -0.00289 2.66564 R5 2.05817 -0.00039 -0.00032 -0.00031 -0.00062 2.05754 R6 2.63949 0.00555 0.00500 0.00344 0.00968 2.64917 R7 2.81931 -0.00064 -0.00335 0.00019 -0.00483 2.81448 R8 2.66648 -0.00180 -0.00314 -0.00030 -0.00285 2.66363 R9 2.84314 0.00221 -0.00157 0.00197 0.00239 2.84553 R10 2.62940 -0.00045 0.00150 -0.00130 -0.00012 2.62927 R11 2.06021 -0.00045 -0.00029 -0.00047 -0.00076 2.05945 R12 2.05697 -0.00031 -0.00005 -0.00036 -0.00040 2.05657 R13 2.10137 -0.00072 -0.00274 -0.00015 -0.00289 2.09848 R14 2.08919 0.00040 -0.00071 0.00170 0.00099 2.09018 R15 3.43871 0.00148 0.00717 -0.00013 0.00522 3.44393 R16 2.10485 -0.00044 -0.00171 0.00000 -0.00170 2.10314 R17 2.10499 -0.00119 -0.00116 -0.00196 -0.00313 2.10186 R18 2.68143 0.00533 0.00731 0.00378 0.01280 2.69424 R19 3.20799 0.00004 -0.01644 0.00318 -0.01331 3.19468 R20 2.76388 0.00079 -0.00220 0.00107 -0.00113 2.76275 A1 2.09180 0.00088 0.00072 0.00075 0.00109 2.09289 A2 2.10038 -0.00060 -0.00141 -0.00036 -0.00158 2.09880 A3 2.09100 -0.00028 0.00070 -0.00039 0.00049 2.09149 A4 2.10587 -0.00005 -0.00110 0.00037 0.00015 2.10603 A5 2.09186 -0.00010 -0.00008 -0.00025 -0.00077 2.09109 A6 2.08545 0.00015 0.00118 -0.00012 0.00062 2.08607 A7 2.08454 -0.00056 0.00099 -0.00119 -0.00026 2.08428 A8 2.07189 -0.00081 0.00641 -0.00497 -0.00222 2.06968 A9 2.12623 0.00138 -0.00724 0.00618 0.00282 2.12905 A10 2.08844 -0.00097 -0.00112 -0.00053 -0.00339 2.08505 A11 2.16381 -0.00125 -0.00507 -0.00096 0.00161 2.16542 A12 2.03083 0.00222 0.00619 0.00137 0.00179 2.03263 A13 2.10580 -0.00001 -0.00017 0.00021 0.00145 2.10725 A14 2.08725 0.00009 0.00099 -0.00026 0.00003 2.08728 A15 2.09013 -0.00008 -0.00083 0.00005 -0.00148 2.08865 A16 2.08990 0.00071 0.00066 0.00039 0.00094 2.09085 A17 2.09197 -0.00024 0.00075 -0.00033 0.00047 2.09244 A18 2.10131 -0.00046 -0.00142 -0.00006 -0.00142 2.09989 A19 1.91265 -0.00022 0.00715 -0.00200 0.00465 1.91730 A20 1.95014 0.00002 0.00355 -0.00386 -0.00091 1.94923 A21 1.96320 -0.00025 -0.01716 0.00874 -0.00614 1.95706 A22 1.84341 0.00038 0.00383 0.00193 0.00609 1.84950 A23 1.87592 -0.00011 0.00301 -0.00058 0.00231 1.87823 A24 1.91322 0.00021 0.00070 -0.00457 -0.00510 1.90811 A25 1.91925 0.00061 0.00766 -0.00029 0.00529 1.92453 A26 1.95353 0.00014 -0.00581 0.00172 -0.00740 1.94613 A27 1.99915 -0.00046 0.01097 -0.00183 0.02068 2.01982 A28 1.90420 -0.00001 0.00147 0.00089 0.00308 1.90728 A29 1.89301 -0.00054 -0.01894 -0.00048 -0.02336 1.86965 A30 1.78906 0.00021 0.00358 0.00009 0.00035 1.78941 A31 2.03682 0.00013 0.03389 -0.00360 0.03985 2.07667 A32 1.65586 0.00134 0.00835 0.01191 0.02555 1.68141 A33 1.89029 0.00009 -0.00414 -0.00170 -0.00509 1.88520 A34 1.91321 -0.00036 0.01708 -0.00607 0.00975 1.92296 D1 0.00147 0.00001 0.00172 -0.00114 0.00047 0.00194 D2 3.14013 0.00015 0.00343 0.00249 0.00583 -3.13723 D3 -3.13849 -0.00010 0.00009 -0.00297 -0.00293 -3.14143 D4 0.00016 0.00004 0.00179 0.00065 0.00242 0.00258 D5 0.00327 0.00003 -0.00095 0.00084 -0.00013 0.00313 D6 -3.13973 -0.00010 -0.00233 -0.00056 -0.00282 3.14064 D7 -3.13994 0.00014 0.00068 0.00266 0.00326 -3.13669 D8 0.00025 0.00001 -0.00070 0.00126 0.00057 0.00082 D9 -0.00378 -0.00006 -0.00048 -0.00020 -0.00053 -0.00431 D10 3.10377 0.00024 0.01356 0.00055 0.01390 3.11766 D11 3.14074 -0.00020 -0.00218 -0.00382 -0.00587 3.13487 D12 -0.03490 0.00011 0.01186 -0.00306 0.00856 -0.02634 D13 0.00136 0.00008 -0.00151 0.00183 0.00025 0.00161 D14 -3.12476 0.00061 -0.01182 0.01167 -0.00073 -3.12549 D15 -3.10509 -0.00019 -0.01594 0.00128 -0.01458 -3.11967 D16 0.05197 0.00033 -0.02625 0.01112 -0.01556 0.03642 D17 -1.52280 -0.00016 -0.08062 0.03526 -0.04524 -1.56805 D18 0.51421 0.00018 -0.06895 0.03408 -0.03535 0.47886 D19 2.67480 0.00028 -0.07805 0.03172 -0.04733 2.62746 D20 1.58389 0.00011 -0.06626 0.03588 -0.03049 1.55340 D21 -2.66228 0.00045 -0.05460 0.03470 -0.02060 -2.68288 D22 -0.50169 0.00056 -0.06370 0.03233 -0.03258 -0.53428 D23 0.00338 -0.00005 0.00229 -0.00215 0.00008 0.00345 D24 -3.13995 0.00018 0.00322 0.00126 0.00439 -3.13556 D25 3.13066 -0.00056 0.01193 -0.01127 0.00098 3.13164 D26 -0.01267 -0.00033 0.01286 -0.00786 0.00530 -0.00737 D27 1.95181 -0.00061 0.15009 -0.04696 0.10506 2.05687 D28 -2.21186 -0.00011 0.15330 -0.04488 0.10764 -2.10422 D29 -0.18498 -0.00004 0.16117 -0.04479 0.11677 -0.06821 D30 -1.17478 -0.00008 0.14003 -0.03740 0.10415 -1.07063 D31 0.94473 0.00042 0.14324 -0.03532 0.10674 1.05147 D32 2.97161 0.00049 0.15111 -0.03523 0.11586 3.08748 D33 -0.00571 -0.00001 -0.00106 0.00080 -0.00014 -0.00585 D34 3.13730 0.00011 0.00032 0.00221 0.00256 3.13985 D35 3.13762 -0.00024 -0.00200 -0.00261 -0.00446 3.13316 D36 -0.00256 -0.00011 -0.00062 -0.00120 -0.00176 -0.00432 D37 0.91241 -0.00036 0.03533 -0.03760 -0.00145 0.91096 D38 -1.05159 -0.00053 0.01458 -0.03535 -0.02092 -1.07251 D39 -1.19441 0.00014 0.03495 -0.04008 -0.00500 -1.19942 D40 3.12477 -0.00003 0.01419 -0.03784 -0.02447 3.10030 D41 3.09337 -0.00036 0.02842 -0.03973 -0.01080 3.08257 D42 1.12937 -0.00052 0.00766 -0.03749 -0.03027 1.09910 D43 0.84266 -0.00059 -0.18615 0.02804 -0.15582 0.68684 D44 -1.30830 -0.00066 -0.18892 0.03007 -0.15899 -1.46729 D45 2.96242 -0.00052 -0.18472 0.02922 -0.15337 2.80905 D46 -1.13457 0.00044 0.09078 0.00967 0.09696 -1.03760 D47 0.80991 0.00101 0.09443 0.01137 0.10478 0.91469 Item Value Threshold Converged? Maximum Force 0.005554 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.190597 0.001800 NO RMS Displacement 0.046970 0.001200 NO Predicted change in Energy=-4.095714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104287 0.589097 0.118650 2 6 0 0.153778 0.001704 0.206689 3 6 0 1.312819 0.797381 0.322049 4 6 0 1.190270 2.193745 0.342499 5 6 0 -0.088665 2.778936 0.249462 6 6 0 -1.227192 1.986430 0.142007 7 1 0 2.867000 -0.060815 1.514816 8 1 0 -1.994348 -0.031458 0.029972 9 1 0 0.247554 -1.082825 0.184295 10 6 0 2.633288 0.119435 0.444289 11 6 0 2.356183 3.141491 0.441627 12 1 0 -0.185876 3.864361 0.259457 13 1 0 -2.211446 2.445497 0.072211 14 1 0 2.410675 3.782009 -0.466884 15 1 0 2.280166 3.788531 1.343113 16 1 0 2.627744 -0.876054 -0.037764 17 8 0 3.635639 2.533811 0.604168 18 16 0 3.986327 1.120494 -0.254625 19 8 0 3.715941 1.315185 -1.678138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391226 0.000000 3 C 2.434575 1.410598 0.000000 4 C 2.808913 2.428540 1.401881 0.000000 5 C 2.417435 2.788123 2.428166 1.409532 0.000000 6 C 1.402922 2.418760 2.810322 2.434605 1.391351 7 H 4.259434 3.012752 2.138848 3.044469 4.289669 8 H 1.088652 2.155638 3.421935 3.897563 3.402664 9 H 2.151071 1.088805 2.165396 3.413159 3.876917 10 C 3.781016 2.493648 1.489359 2.528918 3.810503 11 C 4.312061 3.842401 2.568610 1.505789 2.479043 12 H 3.404505 3.877921 3.414143 2.166016 1.089815 13 H 2.161985 3.403600 3.898609 3.421711 2.156107 14 H 4.784609 4.453986 3.276538 2.160340 2.786755 15 H 4.815621 4.489214 3.305346 2.175418 2.797627 16 H 4.012379 2.636422 2.158443 3.410953 4.562930 17 O 5.146313 4.323530 2.913807 2.482729 3.749179 18 S 5.131867 4.019071 2.754015 3.053909 4.428329 19 O 5.195214 4.238727 3.169205 3.351695 4.509239 6 7 8 9 10 6 C 0.000000 7 H 4.778935 0.000000 8 H 2.161701 5.083141 0.000000 9 H 3.405435 3.110673 2.480990 0.000000 10 C 4.298878 1.110468 4.648595 2.684166 0.000000 11 C 3.776839 3.415762 5.400387 4.728358 3.034735 12 H 2.150525 5.128643 4.301237 4.966704 4.691089 13 H 1.088287 5.844084 2.486810 4.302127 5.387063 14 H 4.102307 4.347719 5.847531 5.363742 3.780772 15 H 4.122110 3.897604 5.881167 5.404117 3.794054 16 H 4.804858 1.769848 4.699113 2.399451 1.106076 17 O 4.915317 2.855201 6.213458 4.973476 2.619062 18 S 5.299806 2.404019 6.097250 4.361844 1.822448 19 O 5.310185 3.578970 6.110523 4.609644 2.665831 11 12 13 14 15 11 C 0.000000 12 H 2.649110 0.000000 13 H 4.635095 2.480155 0.000000 14 H 1.112935 2.697485 4.841579 0.000000 15 H 1.112257 2.694703 4.857315 1.814707 0.000000 16 H 4.055148 5.520537 5.870481 4.682821 4.877088 17 O 1.425729 4.061177 5.871897 2.050776 1.989388 18 S 2.688227 5.019996 6.346246 3.100224 3.547136 19 O 3.110906 5.047449 6.282932 3.042380 4.160149 16 17 18 19 16 H 0.000000 17 O 3.613186 0.000000 18 S 2.424661 1.690554 0.000000 19 O 2.945595 2.588516 1.461985 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 -2.926814 -0.867439 -0.141879 2 6 0 -1.696279 -1.441195 0.161592 3 6 0 -0.544363 -0.639650 0.304430 4 6 0 -0.645373 0.747999 0.132680 5 6 0 -1.896125 1.318970 -0.177788 6 6 0 -3.028487 0.521545 -0.310929 7 1 0 0.852735 -1.340512 1.764423 8 1 0 -3.811551 -1.492432 -0.250441 9 1 0 -1.618497 -2.519788 0.288413 10 6 0 0.742870 -1.298937 0.660186 11 6 0 0.517689 1.698247 0.240903 12 1 0 -1.975922 2.396865 -0.317328 13 1 0 -3.991108 0.969829 -0.549193 14 1 0 0.683718 2.216515 -0.729899 15 1 0 0.352301 2.455986 1.038144 16 1 0 0.774695 -2.348133 0.311504 17 8 0 1.760837 1.113910 0.622787 18 16 0 2.181743 -0.398813 -0.003696 19 8 0 2.075041 -0.388230 -1.461744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0989650 0.7505443 0.6284396 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 343.5755042642 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010987 -0.001234 -0.000946 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778875165288E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572723 0.001372300 0.000004211 2 6 0.001383096 0.000184215 0.000019919 3 6 -0.000200349 -0.001563966 0.000208527 4 6 -0.001437508 0.002247294 0.000927345 5 6 0.001602019 -0.000305303 -0.000030881 6 6 -0.000447234 -0.001428029 -0.000159704 7 1 -0.000085247 0.000144864 -0.000346393 8 1 0.000047959 -0.000132287 -0.000029639 9 1 -0.000096596 0.000066059 0.000000935 10 6 -0.000288609 -0.000612431 0.000717259 11 6 -0.001073767 0.000624361 -0.001278441 12 1 -0.000038255 -0.000083769 0.000010315 13 1 0.000062876 0.000130958 0.000016181 14 1 0.000175274 -0.000153093 0.000302557 15 1 0.000242105 -0.000514638 -0.000250733 16 1 -0.000046020 -0.000019674 -0.000408792 17 8 0.000879897 -0.001537748 0.000026791 18 16 -0.000211536 0.001807107 0.000861516 19 8 0.000104619 -0.000226221 -0.000590972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247294 RMS 0.000752284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302585 RMS 0.000324155 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 Update second derivatives using D2CorX and points 16 17 DE= -2.98D-04 DEPred=-4.10D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 5.0454D+00 1.2746D+00 Trust test= 7.27D-01 RLast= 4.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00560 0.01466 0.01587 0.01672 Eigenvalues --- 0.02060 0.02081 0.02112 0.02118 0.02122 Eigenvalues --- 0.02175 0.04256 0.04827 0.05631 0.06791 Eigenvalues --- 0.07201 0.10040 0.10138 0.11253 0.12207 Eigenvalues --- 0.12668 0.15556 0.16001 0.16001 0.16007 Eigenvalues --- 0.17941 0.20981 0.21998 0.22700 0.23007 Eigenvalues --- 0.24622 0.25246 0.28967 0.32442 0.32776 Eigenvalues --- 0.32921 0.33189 0.33229 0.34866 0.34916 Eigenvalues --- 0.35004 0.35027 0.36627 0.40074 0.41907 Eigenvalues --- 0.42752 0.45007 0.45824 0.46283 0.47669 Eigenvalues --- 0.85374 RFO step: Lambda=-8.93055061D-05 EMin= 1.29229227D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.01467695 RMS(Int)= 0.00014523 Iteration 2 RMS(Cart)= 0.00018097 RMS(Int)= 0.00004076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 0.00054 0.00000 0.00039 0.00040 2.62944 R2 2.65114 -0.00097 0.00000 -0.00196 -0.00195 2.64919 R3 2.05725 0.00004 0.00000 0.00008 0.00008 2.05733 R4 2.66564 -0.00097 0.00000 -0.00134 -0.00135 2.66429 R5 2.05754 -0.00007 0.00000 -0.00022 -0.00022 2.05732 R6 2.64917 0.00116 0.00000 0.00303 0.00301 2.65218 R7 2.81448 -0.00022 0.00000 0.00060 0.00062 2.81510 R8 2.66363 -0.00130 0.00000 -0.00226 -0.00227 2.66136 R9 2.84553 -0.00032 0.00000 -0.00139 -0.00141 2.84412 R10 2.62927 0.00057 0.00000 0.00041 0.00042 2.62969 R11 2.05945 -0.00008 0.00000 -0.00034 -0.00034 2.05911 R12 2.05657 0.00000 0.00000 -0.00007 -0.00007 2.05649 R13 2.09848 -0.00038 0.00000 -0.00118 -0.00118 2.09730 R14 2.09018 0.00020 0.00000 0.00128 0.00128 2.09146 R15 3.44393 0.00036 0.00000 0.00287 0.00288 3.44680 R16 2.10314 -0.00033 0.00000 -0.00103 -0.00103 2.10211 R17 2.10186 -0.00052 0.00000 -0.00211 -0.00211 2.09975 R18 2.69424 0.00076 0.00000 0.00240 0.00238 2.69662 R19 3.19468 -0.00125 0.00000 -0.00803 -0.00801 3.18668 R20 2.76275 0.00053 0.00000 0.00060 0.00060 2.76335 A1 2.09289 0.00005 0.00000 0.00032 0.00032 2.09321 A2 2.09880 -0.00017 0.00000 -0.00069 -0.00069 2.09811 A3 2.09149 0.00011 0.00000 0.00037 0.00036 2.09185 A4 2.10603 -0.00001 0.00000 0.00053 0.00051 2.10653 A5 2.09109 -0.00009 0.00000 -0.00052 -0.00051 2.09058 A6 2.08607 0.00010 0.00000 -0.00001 0.00000 2.08607 A7 2.08428 -0.00010 0.00000 -0.00124 -0.00123 2.08305 A8 2.06968 -0.00007 0.00000 -0.00309 -0.00301 2.06666 A9 2.12905 0.00017 0.00000 0.00443 0.00432 2.13338 A10 2.08505 -0.00003 0.00000 0.00021 0.00022 2.08528 A11 2.16542 -0.00043 0.00000 -0.00153 -0.00168 2.16374 A12 2.03263 0.00046 0.00000 0.00118 0.00126 2.03389 A13 2.10725 0.00007 0.00000 0.00032 0.00030 2.10755 A14 2.08728 0.00001 0.00000 -0.00016 -0.00015 2.08713 A15 2.08865 -0.00008 0.00000 -0.00017 -0.00016 2.08849 A16 2.09085 0.00002 0.00000 -0.00013 -0.00013 2.09072 A17 2.09244 0.00014 0.00000 0.00063 0.00063 2.09307 A18 2.09989 -0.00016 0.00000 -0.00050 -0.00050 2.09939 A19 1.91730 -0.00004 0.00000 -0.00039 -0.00037 1.91692 A20 1.94923 0.00004 0.00000 -0.00261 -0.00258 1.94666 A21 1.95706 -0.00011 0.00000 0.00349 0.00340 1.96046 A22 1.84950 0.00014 0.00000 0.00369 0.00368 1.85319 A23 1.87823 -0.00002 0.00000 -0.00086 -0.00086 1.87737 A24 1.90811 0.00000 0.00000 -0.00327 -0.00322 1.90490 A25 1.92453 0.00034 0.00000 0.00344 0.00349 1.92802 A26 1.94613 -0.00011 0.00000 0.00058 0.00059 1.94672 A27 2.01982 0.00008 0.00000 -0.00388 -0.00406 2.01576 A28 1.90728 0.00006 0.00000 0.00206 0.00205 1.90933 A29 1.86965 -0.00015 0.00000 0.00271 0.00276 1.87241 A30 1.78941 -0.00025 0.00000 -0.00510 -0.00504 1.78437 A31 2.07667 0.00006 0.00000 -0.00284 -0.00300 2.07367 A32 1.68141 0.00013 0.00000 0.00218 0.00207 1.68348 A33 1.88520 0.00011 0.00000 -0.00225 -0.00228 1.88292 A34 1.92296 0.00021 0.00000 0.00534 0.00537 1.92833 D1 0.00194 0.00001 0.00000 0.00080 0.00080 0.00274 D2 -3.13723 0.00001 0.00000 0.00255 0.00254 -3.13469 D3 -3.14143 -0.00001 0.00000 -0.00107 -0.00106 3.14069 D4 0.00258 -0.00001 0.00000 0.00068 0.00068 0.00326 D5 0.00313 0.00001 0.00000 -0.00053 -0.00052 0.00261 D6 3.14064 -0.00002 0.00000 -0.00111 -0.00111 3.13953 D7 -3.13669 0.00003 0.00000 0.00133 0.00133 -3.13535 D8 0.00082 0.00001 0.00000 0.00075 0.00075 0.00157 D9 -0.00431 -0.00003 0.00000 0.00014 0.00013 -0.00418 D10 3.11766 0.00005 0.00000 0.00578 0.00575 3.12341 D11 3.13487 -0.00003 0.00000 -0.00161 -0.00161 3.13327 D12 -0.02634 0.00005 0.00000 0.00403 0.00401 -0.02233 D13 0.00161 0.00003 0.00000 -0.00133 -0.00131 0.00030 D14 -3.12549 0.00024 0.00000 0.01075 0.01077 -3.11472 D15 -3.11967 -0.00005 0.00000 -0.00708 -0.00707 -3.12673 D16 0.03642 0.00016 0.00000 0.00500 0.00501 0.04143 D17 -1.56805 -0.00005 0.00000 0.01750 0.01751 -1.55054 D18 0.47886 0.00013 0.00000 0.02023 0.02025 0.49912 D19 2.62746 0.00007 0.00000 0.01660 0.01663 2.64410 D20 1.55340 0.00003 0.00000 0.02323 0.02323 1.57663 D21 -2.68288 0.00021 0.00000 0.02595 0.02597 -2.65690 D22 -0.53428 0.00015 0.00000 0.02232 0.02236 -0.51192 D23 0.00345 -0.00001 0.00000 0.00161 0.00160 0.00505 D24 -3.13556 0.00004 0.00000 0.00302 0.00302 -3.13253 D25 3.13164 -0.00021 0.00000 -0.00959 -0.00962 3.12202 D26 -0.00737 -0.00016 0.00000 -0.00818 -0.00820 -0.01557 D27 2.05687 -0.00009 0.00000 -0.03066 -0.03068 2.02619 D28 -2.10422 0.00014 0.00000 -0.02528 -0.02525 -2.12947 D29 -0.06821 -0.00022 0.00000 -0.03416 -0.03413 -0.10234 D30 -1.07063 0.00011 0.00000 -0.01890 -0.01891 -1.08954 D31 1.05147 0.00034 0.00000 -0.01353 -0.01349 1.03798 D32 3.08748 -0.00001 0.00000 -0.02240 -0.02237 3.06511 D33 -0.00585 -0.00001 0.00000 -0.00068 -0.00068 -0.00653 D34 3.13985 0.00001 0.00000 -0.00010 -0.00010 3.13975 D35 3.13316 -0.00006 0.00000 -0.00209 -0.00210 3.13105 D36 -0.00432 -0.00004 0.00000 -0.00151 -0.00152 -0.00585 D37 0.91096 0.00002 0.00000 -0.01875 -0.01878 0.89218 D38 -1.07251 -0.00029 0.00000 -0.02483 -0.02483 -1.09734 D39 -1.19942 0.00015 0.00000 -0.01984 -0.01984 -1.21926 D40 3.10030 -0.00016 0.00000 -0.02591 -0.02589 3.07441 D41 3.08257 -0.00001 0.00000 -0.02205 -0.02207 3.06049 D42 1.09910 -0.00032 0.00000 -0.02813 -0.02812 1.07098 D43 0.68684 0.00038 0.00000 0.03580 0.03579 0.72263 D44 -1.46729 0.00001 0.00000 0.03186 0.03189 -1.43541 D45 2.80905 0.00011 0.00000 0.03077 0.03078 2.83983 D46 -1.03760 -0.00024 0.00000 -0.01088 -0.01079 -1.04839 D47 0.91469 -0.00001 0.00000 -0.01097 -0.01094 0.90376 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.057963 0.001800 NO RMS Displacement 0.014674 0.001200 NO Predicted change in Energy=-4.521599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105487 0.589750 0.124792 2 6 0 0.153289 0.003112 0.211023 3 6 0 1.311705 0.798546 0.325593 4 6 0 1.187020 2.196301 0.347249 5 6 0 -0.091516 2.779535 0.254647 6 6 0 -1.229649 1.985935 0.148238 7 1 0 2.860619 -0.086181 1.504935 8 1 0 -1.994727 -0.031996 0.035701 9 1 0 0.247388 -1.081215 0.186086 10 6 0 2.631404 0.116718 0.438141 11 6 0 2.353524 3.143500 0.432305 12 1 0 -0.189633 3.864713 0.262736 13 1 0 -2.214052 2.444655 0.078850 14 1 0 2.419080 3.763543 -0.488921 15 1 0 2.275679 3.807888 1.319526 16 1 0 2.624811 -0.867270 -0.068437 17 8 0 3.628617 2.531982 0.623318 18 16 0 3.992825 1.126847 -0.234940 19 8 0 3.744675 1.320594 -1.662949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391437 0.000000 3 C 2.434489 1.409883 0.000000 4 C 2.808217 2.428423 1.403472 0.000000 5 C 2.416642 2.787536 2.428657 1.408329 0.000000 6 C 1.401892 2.418274 2.810663 2.433958 1.391572 7 H 4.253431 3.001969 2.138393 3.057923 4.300075 8 H 1.088693 2.155445 3.421451 3.896907 3.402184 9 H 2.150849 1.088688 2.164656 3.413355 3.876202 10 C 3.779722 2.491092 1.489685 2.533608 3.812946 11 C 4.310564 3.840838 2.568186 1.505042 2.478357 12 H 3.403410 3.877142 3.414578 2.164697 1.089635 13 H 2.161411 3.403367 3.898912 3.420674 2.155971 14 H 4.782487 4.445736 3.268167 2.161804 2.797188 15 H 4.818308 4.495513 3.312595 2.174330 2.791969 16 H 4.009410 2.635162 2.157418 3.409620 4.558728 17 O 5.141258 4.317763 2.908869 2.479978 3.746543 18 S 5.139131 4.025382 2.758692 3.058630 4.433161 19 O 5.220558 4.259763 3.185306 3.368881 4.530126 6 7 8 9 10 6 C 0.000000 7 H 4.781693 0.000000 8 H 2.161031 5.073063 0.000000 9 H 3.404480 3.091671 2.480031 0.000000 10 C 4.299506 1.109846 4.645983 2.679945 0.000000 11 C 3.776213 3.440715 5.398922 4.727013 3.039516 12 H 2.150476 5.143604 4.300494 4.965789 4.694303 13 H 1.088249 5.847319 2.486717 4.301388 5.387655 14 H 4.108417 4.357842 5.844915 5.351968 3.768800 15 H 4.120529 3.942119 5.884665 5.413130 3.811576 16 H 4.800478 1.772344 4.695600 2.400561 1.106751 17 O 4.911885 2.867377 6.208162 4.967804 2.619585 18 S 5.306515 2.404266 6.104666 4.368192 1.823970 19 O 5.335445 3.577158 6.136420 4.628027 2.665196 11 12 13 14 15 11 C 0.000000 12 H 2.648877 0.000000 13 H 4.634228 2.479647 0.000000 14 H 1.112388 2.716728 4.850541 0.000000 15 H 1.111140 2.682871 4.853387 1.814665 0.000000 16 H 4.051002 5.515653 5.865589 4.654413 4.889319 17 O 1.426990 4.060200 5.868633 2.053483 1.985719 18 S 2.683173 5.023599 6.352984 3.081127 3.543012 19 O 3.106183 5.065529 6.309025 3.017207 4.152076 16 17 18 19 16 H 0.000000 17 O 3.611242 0.000000 18 S 2.423982 1.686316 0.000000 19 O 2.929730 2.589970 1.462301 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 -2.930399 -0.866919 -0.141543 2 6 0 -1.698839 -1.441421 0.157296 3 6 0 -0.546946 -0.641062 0.299908 4 6 0 -0.649786 0.748580 0.132416 5 6 0 -1.900336 1.318955 -0.174482 6 6 0 -3.032942 0.521391 -0.307017 7 1 0 0.847357 -1.374064 1.746059 8 1 0 -3.814692 -1.492500 -0.250749 9 1 0 -1.620773 -2.520474 0.278916 10 6 0 0.740655 -1.306837 0.643402 11 6 0 0.515947 1.695741 0.227840 12 1 0 -1.980522 2.396737 -0.313266 13 1 0 -3.995846 0.970374 -0.542637 14 1 0 0.693118 2.194342 -0.750636 15 1 0 0.351869 2.467030 1.010671 16 1 0 0.773471 -2.346883 0.266408 17 8 0 1.751745 1.109741 0.634912 18 16 0 2.184773 -0.393494 0.005284 19 8 0 2.098946 -0.380895 -1.454442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060487 0.7484820 0.6266076 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 343.5164627860 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001252 0.000956 -0.000378 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779464639110E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824700 0.000916438 -0.000067128 2 6 0.001286682 0.000026114 0.000119595 3 6 -0.000035950 -0.000673689 -0.000116514 4 6 -0.000786409 0.000686036 -0.000015774 5 6 0.001374650 0.000022403 0.000100446 6 6 -0.000725806 -0.001057649 -0.000078807 7 1 -0.000025375 -0.000001204 -0.000225112 8 1 0.000012915 -0.000149933 0.000005391 9 1 -0.000123132 -0.000051039 0.000058061 10 6 -0.000260160 -0.000082592 0.000282020 11 6 -0.000197881 0.000254090 -0.000381594 12 1 -0.000103192 0.000059759 0.000067969 13 1 0.000008312 0.000146499 0.000012846 14 1 0.000080286 -0.000177656 0.000190344 15 1 -0.000038336 0.000133752 0.000100209 16 1 -0.000006020 0.000128294 -0.000100105 17 8 0.000196263 -0.000157411 -0.000044490 18 16 0.000221990 -0.000091888 0.000516482 19 8 -0.000054136 0.000069676 -0.000423841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374650 RMS 0.000409350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850748 RMS 0.000179951 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 16 17 18 DE= -5.89D-05 DEPred=-4.52D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D+00 3.5522D-01 Trust test= 1.30D+00 RLast= 1.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00519 0.01546 0.01639 0.01692 Eigenvalues --- 0.02057 0.02077 0.02117 0.02118 0.02130 Eigenvalues --- 0.02210 0.04302 0.05072 0.05716 0.06780 Eigenvalues --- 0.07168 0.10042 0.10185 0.11234 0.12160 Eigenvalues --- 0.12632 0.15446 0.16000 0.16001 0.16007 Eigenvalues --- 0.17797 0.20969 0.21991 0.22620 0.23107 Eigenvalues --- 0.24547 0.25164 0.29044 0.32185 0.32770 Eigenvalues --- 0.33043 0.33198 0.33622 0.34884 0.34914 Eigenvalues --- 0.35002 0.35075 0.36915 0.37335 0.41084 Eigenvalues --- 0.41913 0.44902 0.45823 0.46718 0.48937 Eigenvalues --- 0.85071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-7.13882486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46814 -0.46814 Iteration 1 RMS(Cart)= 0.03006448 RMS(Int)= 0.00054956 Iteration 2 RMS(Cart)= 0.00067373 RMS(Int)= 0.00013796 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62944 0.00081 0.00019 0.00156 0.00179 2.63122 R2 2.64919 -0.00051 -0.00091 -0.00114 -0.00198 2.64721 R3 2.05733 0.00007 0.00004 0.00021 0.00025 2.05758 R4 2.66429 -0.00046 -0.00063 -0.00044 -0.00111 2.66319 R5 2.05732 0.00004 -0.00010 0.00015 0.00004 2.05737 R6 2.65218 0.00041 0.00141 0.00047 0.00177 2.65394 R7 2.81510 -0.00021 0.00029 -0.00011 0.00021 2.81531 R8 2.66136 -0.00061 -0.00106 -0.00110 -0.00219 2.65916 R9 2.84412 0.00011 -0.00066 0.00061 -0.00012 2.84399 R10 2.62969 0.00085 0.00020 0.00166 0.00188 2.63157 R11 2.05911 0.00007 -0.00016 0.00020 0.00004 2.05916 R12 2.05649 0.00005 -0.00003 0.00014 0.00010 2.05660 R13 2.09730 -0.00022 -0.00055 -0.00036 -0.00091 2.09639 R14 2.09146 -0.00007 0.00060 0.00059 0.00118 2.09264 R15 3.44680 0.00005 0.00135 -0.00093 0.00046 3.44726 R16 2.10211 -0.00025 -0.00048 -0.00071 -0.00120 2.10091 R17 2.09975 0.00016 -0.00099 0.00028 -0.00071 2.09904 R18 2.69662 0.00034 0.00112 0.00082 0.00190 2.69852 R19 3.18668 0.00000 -0.00375 0.00236 -0.00132 3.18536 R20 2.76335 0.00043 0.00028 0.00133 0.00161 2.76496 A1 2.09321 -0.00009 0.00015 -0.00036 -0.00019 2.09303 A2 2.09811 -0.00009 -0.00032 -0.00061 -0.00094 2.09717 A3 2.09185 0.00018 0.00017 0.00097 0.00113 2.09298 A4 2.10653 0.00008 0.00024 0.00092 0.00108 2.10761 A5 2.09058 -0.00017 -0.00024 -0.00129 -0.00149 2.08909 A6 2.08607 0.00008 0.00000 0.00037 0.00041 2.08648 A7 2.08305 -0.00001 -0.00057 -0.00086 -0.00139 2.08166 A8 2.06666 -0.00010 -0.00141 -0.00330 -0.00439 2.06228 A9 2.13338 0.00011 0.00202 0.00409 0.00574 2.13912 A10 2.08528 0.00001 0.00010 0.00024 0.00044 2.08571 A11 2.16374 -0.00015 -0.00079 -0.00036 -0.00165 2.16209 A12 2.03389 0.00014 0.00059 0.00012 0.00108 2.03496 A13 2.10755 0.00011 0.00014 0.00067 0.00072 2.10828 A14 2.08713 0.00004 -0.00007 0.00016 0.00013 2.08727 A15 2.08849 -0.00015 -0.00008 -0.00082 -0.00085 2.08764 A16 2.09072 -0.00010 -0.00006 -0.00061 -0.00065 2.09006 A17 2.09307 0.00019 0.00029 0.00112 0.00141 2.09448 A18 2.09939 -0.00009 -0.00023 -0.00051 -0.00075 2.09864 A19 1.91692 -0.00001 -0.00017 -0.00119 -0.00128 1.91564 A20 1.94666 -0.00003 -0.00121 -0.00308 -0.00418 1.94248 A21 1.96046 0.00010 0.00159 0.00759 0.00885 1.96931 A22 1.85319 0.00004 0.00172 0.00065 0.00233 1.85552 A23 1.87737 -0.00005 -0.00040 -0.00083 -0.00121 1.87617 A24 1.90490 -0.00005 -0.00151 -0.00347 -0.00480 1.90010 A25 1.92802 0.00008 0.00163 -0.00103 0.00072 1.92874 A26 1.94672 0.00000 0.00028 0.00194 0.00235 1.94908 A27 2.01576 -0.00006 -0.00190 -0.00333 -0.00585 2.00991 A28 1.90933 -0.00001 0.00096 0.00034 0.00125 1.91058 A29 1.87241 -0.00004 0.00129 0.00207 0.00354 1.87594 A30 1.78437 0.00003 -0.00236 0.00025 -0.00190 1.78247 A31 2.07367 0.00010 -0.00140 -0.00507 -0.00695 2.06671 A32 1.68348 -0.00003 0.00097 0.00407 0.00466 1.68814 A33 1.88292 0.00002 -0.00107 -0.00108 -0.00220 1.88072 A34 1.92833 -0.00006 0.00251 -0.00513 -0.00252 1.92581 D1 0.00274 -0.00001 0.00037 -0.00187 -0.00149 0.00125 D2 -3.13469 -0.00005 0.00119 -0.00354 -0.00237 -3.13706 D3 3.14069 0.00001 -0.00050 0.00013 -0.00036 3.14033 D4 0.00326 -0.00002 0.00032 -0.00154 -0.00123 0.00202 D5 0.00261 0.00001 -0.00024 0.00110 0.00087 0.00348 D6 3.13953 0.00002 -0.00052 0.00241 0.00189 3.14142 D7 -3.13535 -0.00002 0.00062 -0.00089 -0.00026 -3.13561 D8 0.00157 0.00000 0.00035 0.00042 0.00077 0.00233 D9 -0.00418 0.00001 0.00006 0.00052 0.00055 -0.00363 D10 3.12341 -0.00002 0.00269 -0.00504 -0.00237 3.12104 D11 3.13327 0.00004 -0.00075 0.00218 0.00142 3.13468 D12 -0.02233 0.00002 0.00188 -0.00337 -0.00150 -0.02383 D13 0.00030 0.00000 -0.00062 0.00158 0.00100 0.00130 D14 -3.11472 -0.00001 0.00504 0.00168 0.00677 -3.10795 D15 -3.12673 0.00003 -0.00331 0.00742 0.00415 -3.12259 D16 0.04143 0.00002 0.00235 0.00752 0.00991 0.05135 D17 -1.55054 0.00005 0.00819 0.03596 0.04415 -1.50639 D18 0.49912 0.00008 0.00948 0.03412 0.04368 0.54279 D19 2.64410 0.00006 0.00779 0.03288 0.04078 2.68488 D20 1.57663 0.00003 0.01087 0.03019 0.04106 1.61769 D21 -2.65690 0.00006 0.01216 0.02835 0.04059 -2.61632 D22 -0.51192 0.00003 0.01047 0.02711 0.03769 -0.47423 D23 0.00505 -0.00001 0.00075 -0.00236 -0.00163 0.00342 D24 -3.13253 -0.00004 0.00142 -0.00423 -0.00281 -3.13535 D25 3.12202 0.00000 -0.00450 -0.00246 -0.00703 3.11499 D26 -0.01557 -0.00004 -0.00384 -0.00433 -0.00821 -0.02378 D27 2.02619 -0.00007 -0.01436 -0.04334 -0.05778 1.96841 D28 -2.12947 -0.00003 -0.01182 -0.04231 -0.05406 -2.18353 D29 -0.10234 -0.00004 -0.01598 -0.04282 -0.05875 -0.16108 D30 -1.08954 -0.00008 -0.00885 -0.04325 -0.05216 -1.14170 D31 1.03798 -0.00004 -0.00631 -0.04222 -0.04843 0.98954 D32 3.06511 -0.00004 -0.01047 -0.04273 -0.05312 3.01199 D33 -0.00653 0.00000 -0.00032 0.00102 0.00070 -0.00583 D34 3.13975 -0.00002 -0.00005 -0.00030 -0.00034 3.13942 D35 3.13105 0.00004 -0.00098 0.00289 0.00188 3.13294 D36 -0.00585 0.00002 -0.00071 0.00157 0.00085 -0.00500 D37 0.89218 -0.00007 -0.00879 -0.02647 -0.03532 0.85686 D38 -1.09734 -0.00001 -0.01162 -0.02226 -0.03388 -1.13121 D39 -1.21926 -0.00008 -0.00929 -0.02911 -0.03839 -1.25764 D40 3.07441 -0.00002 -0.01212 -0.02490 -0.03694 3.03747 D41 3.06049 -0.00008 -0.01033 -0.02767 -0.03805 3.02244 D42 1.07098 -0.00002 -0.01316 -0.02346 -0.03661 1.03437 D43 0.72263 0.00004 0.01675 0.03784 0.05451 0.77714 D44 -1.43541 0.00001 0.01493 0.03988 0.05486 -1.38054 D45 2.83983 0.00002 0.01441 0.03860 0.05295 2.89278 D46 -1.04839 0.00003 -0.00505 -0.00502 -0.00979 -1.05818 D47 0.90376 0.00003 -0.00512 -0.00578 -0.01082 0.89294 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.118906 0.001800 NO RMS Displacement 0.030032 0.001200 NO Predicted change in Energy=-2.732475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109625 0.590352 0.136140 2 6 0 0.151398 0.004949 0.212643 3 6 0 1.309930 0.800269 0.319364 4 6 0 1.182954 2.198710 0.343809 5 6 0 -0.096028 2.779924 0.263089 6 6 0 -1.235271 1.985280 0.163525 7 1 0 2.839998 -0.130565 1.485565 8 1 0 -1.998153 -0.033425 0.052724 9 1 0 0.245104 -1.079413 0.186766 10 6 0 2.627459 0.112811 0.424301 11 6 0 2.350358 3.146006 0.412736 12 1 0 -0.195798 3.864927 0.276027 13 1 0 -2.220231 2.444277 0.103655 14 1 0 2.438650 3.724771 -0.532374 15 1 0 2.259495 3.847396 1.269238 16 1 0 2.622742 -0.851025 -0.120934 17 8 0 3.616023 2.532764 0.660103 18 16 0 4.008970 1.132381 -0.191855 19 8 0 3.807597 1.336565 -1.626628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392383 0.000000 3 C 2.435546 1.409298 0.000000 4 C 2.808178 2.427736 1.404407 0.000000 5 C 2.416137 2.786440 2.428769 1.407167 0.000000 6 C 1.400843 2.418052 2.811866 2.434311 1.392568 7 H 4.235587 2.977795 2.137191 3.078137 4.311107 8 H 1.088824 2.155833 3.421924 3.896999 3.402538 9 H 2.150807 1.088711 2.164403 3.413256 3.875136 10 C 3.778476 2.487431 1.489796 2.538514 3.815346 11 C 4.310378 3.839492 2.567818 1.504976 2.478147 12 H 3.402571 3.876080 3.414854 2.163754 1.089658 13 H 2.161374 3.403942 3.900171 3.420474 2.156459 14 H 4.781397 4.429859 3.248412 2.161789 2.819591 15 H 4.821122 4.508311 3.330003 2.175667 2.774945 16 H 4.009267 2.636571 2.155019 3.404388 4.552249 17 O 5.136073 4.312040 2.904428 2.476178 3.741394 18 S 5.157654 4.039256 2.767031 3.067631 4.446615 19 O 5.276671 4.303941 3.211361 3.393327 4.570843 6 7 8 9 10 6 C 0.000000 7 H 4.778327 0.000000 8 H 2.160888 5.046799 0.000000 9 H 3.403586 3.052976 2.478762 0.000000 10 C 4.300562 1.109362 4.642817 2.674591 0.000000 11 C 3.777052 3.482331 5.398883 4.726238 3.045849 12 H 2.150868 5.161686 4.300639 4.964762 4.697994 13 H 1.088305 5.843407 2.488155 4.301299 5.388752 14 H 4.124052 4.369986 5.843937 5.330009 3.741275 15 H 4.111382 4.025911 5.887975 5.431663 3.846615 16 H 4.796855 1.774007 4.695881 2.408319 1.107377 17 O 4.907278 2.894291 6.202677 4.963362 2.624697 18 S 5.325017 2.403179 6.124088 4.382017 1.824211 19 O 5.390362 3.574138 6.197083 4.670836 2.663947 11 12 13 14 15 11 C 0.000000 12 H 2.649235 0.000000 13 H 4.634462 2.479171 0.000000 14 H 1.111754 2.759253 4.873333 0.000000 15 H 1.110766 2.648630 4.836866 1.814646 0.000000 16 H 4.041690 5.508353 5.862068 4.597943 4.913216 17 O 1.427993 4.056126 5.863388 2.056475 1.984811 18 S 2.677912 5.036447 6.372703 3.049974 3.544963 19 O 3.091380 5.102929 6.368329 2.962252 4.133635 16 17 18 19 16 H 0.000000 17 O 3.612015 0.000000 18 S 2.420859 1.685619 0.000000 19 O 2.908014 2.587804 1.463153 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 -2.940719 -0.865542 -0.138720 2 6 0 -1.705449 -1.442671 0.143699 3 6 0 -0.551395 -0.645186 0.278968 4 6 0 -0.656028 0.746419 0.121340 5 6 0 -1.908772 1.318954 -0.166683 6 6 0 -3.044404 0.522927 -0.292880 7 1 0 0.828739 -1.434151 1.707375 8 1 0 -3.825883 -1.491068 -0.242351 9 1 0 -1.628300 -2.522552 0.258579 10 6 0 0.735237 -1.320405 0.607828 11 6 0 0.513520 1.690135 0.202016 12 1 0 -1.990554 2.397927 -0.295066 13 1 0 -4.009205 0.975433 -0.513797 14 1 0 0.712453 2.149607 -0.790611 15 1 0 0.343678 2.490617 0.953137 16 1 0 0.772208 -2.343232 0.185049 17 8 0 1.734638 1.106078 0.656896 18 16 0 2.192196 -0.388954 0.026953 19 8 0 2.149086 -0.359465 -1.435267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1225171 0.7437873 0.6221107 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 343.3510437724 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002788 0.001980 -0.000639 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779856048421E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000478473 0.000397072 -0.000009486 2 6 0.000648856 0.000028614 0.000125562 3 6 -0.000214105 -0.000196309 -0.000057401 4 6 -0.000231473 0.000010736 -0.000291842 5 6 0.000646576 0.000071116 0.000112378 6 6 -0.000400572 -0.000485720 -0.000005405 7 1 0.000005044 -0.000106120 -0.000034905 8 1 0.000057189 -0.000089160 -0.000005579 9 1 -0.000111409 -0.000063113 0.000024289 10 6 0.000051791 0.000190499 -0.000200653 11 6 0.000439299 -0.000241398 0.000136851 12 1 -0.000124211 0.000074237 0.000007864 13 1 0.000043153 0.000099563 -0.000012846 14 1 0.000005198 0.000004560 -0.000002180 15 1 -0.000088897 0.000257168 0.000125987 16 1 0.000013329 0.000060791 0.000084964 17 8 -0.000378261 0.000383568 -0.000087444 18 16 0.000184561 -0.000504074 0.000138150 19 8 -0.000067597 0.000107970 -0.000048302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648856 RMS 0.000230583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420632 RMS 0.000099124 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 16 17 18 19 DE= -3.91D-05 DEPred=-2.73D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D+00 6.4049D-01 Trust test= 1.43D+00 RLast= 2.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00517 0.01560 0.01650 0.01747 Eigenvalues --- 0.02058 0.02076 0.02116 0.02118 0.02130 Eigenvalues --- 0.02197 0.04382 0.05462 0.05905 0.06817 Eigenvalues --- 0.07221 0.10132 0.10341 0.11224 0.12116 Eigenvalues --- 0.12579 0.15154 0.16001 0.16004 0.16022 Eigenvalues --- 0.17665 0.21053 0.21996 0.22605 0.23076 Eigenvalues --- 0.24596 0.26463 0.29252 0.32301 0.32778 Eigenvalues --- 0.33025 0.33226 0.34313 0.34889 0.34928 Eigenvalues --- 0.35022 0.35121 0.36572 0.37168 0.40962 Eigenvalues --- 0.41948 0.44900 0.45825 0.46856 0.48600 Eigenvalues --- 0.85204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.50256985D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05128 -1.41981 0.36852 Iteration 1 RMS(Cart)= 0.03258789 RMS(Int)= 0.00065797 Iteration 2 RMS(Cart)= 0.00079491 RMS(Int)= 0.00019625 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63122 0.00041 0.00173 -0.00029 0.00149 2.63271 R2 2.64721 -0.00020 -0.00136 -0.00022 -0.00149 2.64572 R3 2.05758 0.00000 0.00023 -0.00024 0.00000 2.05757 R4 2.66319 -0.00017 -0.00066 -0.00014 -0.00085 2.66234 R5 2.05737 0.00005 0.00013 0.00004 0.00017 2.05754 R6 2.65394 0.00007 0.00075 0.00030 0.00087 2.65482 R7 2.81531 0.00002 -0.00001 0.00097 0.00101 2.81631 R8 2.65916 -0.00015 -0.00147 -0.00002 -0.00155 2.65761 R9 2.84399 0.00017 0.00039 0.00030 0.00058 2.84457 R10 2.63157 0.00042 0.00183 -0.00032 0.00155 2.63312 R11 2.05916 0.00009 0.00017 0.00009 0.00026 2.05941 R12 2.05660 0.00000 0.00014 -0.00021 -0.00007 2.05652 R13 2.09639 -0.00001 -0.00053 0.00052 -0.00001 2.09638 R14 2.09264 -0.00009 0.00077 0.00021 0.00098 2.09362 R15 3.44726 -0.00011 -0.00058 -0.00091 -0.00141 3.44585 R16 2.10091 0.00000 -0.00088 0.00070 -0.00018 2.10073 R17 2.09904 0.00027 0.00003 0.00015 0.00018 2.09923 R18 2.69852 -0.00026 0.00111 -0.00181 -0.00075 2.69777 R19 3.18536 0.00029 0.00157 0.00136 0.00302 3.18837 R20 2.76496 0.00007 0.00147 -0.00014 0.00134 2.76629 A1 2.09303 -0.00006 -0.00031 0.00011 -0.00017 2.09285 A2 2.09717 -0.00008 -0.00073 -0.00058 -0.00133 2.09584 A3 2.09298 0.00014 0.00105 0.00047 0.00150 2.09449 A4 2.10761 0.00005 0.00095 -0.00004 0.00079 2.10840 A5 2.08909 -0.00014 -0.00137 -0.00060 -0.00192 2.08717 A6 2.08648 0.00009 0.00043 0.00064 0.00113 2.08760 A7 2.08166 0.00002 -0.00101 -0.00009 -0.00103 2.08063 A8 2.06228 0.00002 -0.00350 -0.00021 -0.00324 2.05903 A9 2.13912 -0.00005 0.00444 0.00031 0.00421 2.14332 A10 2.08571 0.00000 0.00038 0.00002 0.00054 2.08625 A11 2.16209 0.00001 -0.00111 -0.00016 -0.00197 2.16012 A12 2.03496 -0.00001 0.00067 0.00014 0.00138 2.03634 A13 2.10828 0.00005 0.00065 -0.00015 0.00036 2.10863 A14 2.08727 0.00010 0.00019 0.00079 0.00105 2.08832 A15 2.08764 -0.00014 -0.00084 -0.00064 -0.00141 2.08623 A16 2.09006 -0.00005 -0.00064 0.00015 -0.00047 2.08959 A17 2.09448 0.00014 0.00125 0.00043 0.00167 2.09615 A18 2.09864 -0.00008 -0.00060 -0.00058 -0.00120 2.09744 A19 1.91564 0.00000 -0.00121 -0.00093 -0.00204 1.91360 A20 1.94248 -0.00001 -0.00344 -0.00021 -0.00350 1.93897 A21 1.96931 0.00009 0.00805 0.00239 0.00996 1.97927 A22 1.85552 -0.00005 0.00109 -0.00138 -0.00036 1.85516 A23 1.87617 -0.00003 -0.00095 -0.00051 -0.00141 1.87475 A24 1.90010 0.00000 -0.00386 0.00042 -0.00320 1.89690 A25 1.92874 -0.00002 -0.00053 -0.00001 -0.00039 1.92835 A26 1.94908 0.00001 0.00225 0.00027 0.00278 1.95186 A27 2.00991 -0.00002 -0.00465 -0.00129 -0.00680 2.00312 A28 1.91058 -0.00005 0.00056 -0.00078 -0.00027 1.91031 A29 1.87594 0.00001 0.00270 0.00181 0.00477 1.88071 A30 1.78247 0.00007 -0.00014 0.00003 0.00019 1.78266 A31 2.06671 0.00008 -0.00620 -0.00276 -0.00960 2.05711 A32 1.68814 -0.00002 0.00414 0.00049 0.00408 1.69222 A33 1.88072 -0.00001 -0.00147 0.00037 -0.00115 1.87956 A34 1.92581 -0.00013 -0.00463 -0.00256 -0.00705 1.91876 D1 0.00125 -0.00001 -0.00186 0.00004 -0.00181 -0.00056 D2 -3.13706 -0.00002 -0.00342 0.00182 -0.00161 -3.13867 D3 3.14033 -0.00001 0.00001 -0.00196 -0.00194 3.13839 D4 0.00202 -0.00002 -0.00155 -0.00019 -0.00174 0.00028 D5 0.00348 -0.00001 0.00110 -0.00082 0.00029 0.00377 D6 3.14142 0.00000 0.00240 -0.00188 0.00051 -3.14125 D7 -3.13561 -0.00001 -0.00076 0.00118 0.00043 -3.13518 D8 0.00233 0.00000 0.00053 0.00013 0.00065 0.00298 D9 -0.00363 0.00002 0.00053 0.00074 0.00124 -0.00239 D10 3.12104 0.00000 -0.00461 0.00192 -0.00269 3.11835 D11 3.13468 0.00003 0.00208 -0.00103 0.00103 3.13571 D12 -0.02383 0.00001 -0.00306 0.00015 -0.00290 -0.02673 D13 0.00130 -0.00002 0.00153 -0.00075 0.00082 0.00212 D14 -3.10795 -0.00007 0.00315 -0.00066 0.00255 -3.10540 D15 -3.12259 0.00000 0.00696 -0.00197 0.00503 -3.11756 D16 0.05135 -0.00005 0.00858 -0.00189 0.00675 0.05810 D17 -1.50639 0.00007 0.03996 0.01022 0.05017 -1.45622 D18 0.54279 0.00001 0.03845 0.00780 0.04635 0.58914 D19 2.68488 0.00006 0.03674 0.00994 0.04682 2.73170 D20 1.61769 0.00005 0.03461 0.01143 0.04603 1.66372 D21 -2.61632 -0.00001 0.03309 0.00901 0.04221 -2.57411 D22 -0.47423 0.00004 0.03139 0.01116 0.04268 -0.43155 D23 0.00342 0.00000 -0.00230 -0.00003 -0.00234 0.00109 D24 -3.13535 -0.00002 -0.00407 0.00174 -0.00233 -3.13768 D25 3.11499 0.00006 -0.00384 -0.00011 -0.00400 3.11098 D26 -0.02378 0.00004 -0.00561 0.00166 -0.00399 -0.02778 D27 1.96841 0.00000 -0.04944 -0.01032 -0.05988 1.90853 D28 -2.18353 -0.00006 -0.04752 -0.01114 -0.05858 -2.24211 D29 -0.16108 0.00001 -0.04918 -0.01177 -0.06091 -0.22200 D30 -1.14170 -0.00006 -0.04786 -0.01024 -0.05819 -1.19989 D31 0.98954 -0.00012 -0.04595 -0.01106 -0.05689 0.93265 D32 3.01199 -0.00004 -0.04761 -0.01169 -0.05922 2.95277 D33 -0.00583 0.00001 0.00098 0.00081 0.00178 -0.00405 D34 3.13942 0.00000 -0.00032 0.00187 0.00156 3.14097 D35 3.13294 0.00003 0.00275 -0.00095 0.00178 3.13471 D36 -0.00500 0.00002 0.00145 0.00011 0.00155 -0.00345 D37 0.85686 -0.00010 -0.03021 -0.00773 -0.03801 0.81885 D38 -1.13121 0.00005 -0.02646 -0.00525 -0.03169 -1.16290 D39 -1.25764 -0.00012 -0.03304 -0.00770 -0.04072 -1.29837 D40 3.03747 0.00003 -0.02929 -0.00522 -0.03440 3.00307 D41 3.02244 -0.00005 -0.03187 -0.00602 -0.03797 2.98448 D42 1.03437 0.00010 -0.02812 -0.00354 -0.03164 1.00272 D43 0.77714 -0.00005 0.04412 0.01364 0.05758 0.83472 D44 -1.38054 -0.00002 0.04593 0.01315 0.05911 -1.32143 D45 2.89278 0.00000 0.04433 0.01331 0.05749 2.95027 D46 -1.05818 0.00005 -0.00631 -0.00425 -0.01019 -1.06837 D47 0.89294 -0.00001 -0.00734 -0.00433 -0.01159 0.88134 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.122860 0.001800 NO RMS Displacement 0.032545 0.001200 NO Predicted change in Energy=-1.315637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114419 0.590886 0.150132 2 6 0 0.148451 0.006219 0.215358 3 6 0 1.307519 0.801368 0.311017 4 6 0 1.179141 2.200109 0.337441 5 6 0 -0.100251 2.780215 0.270749 6 6 0 -1.240780 1.984903 0.180177 7 1 0 2.818133 -0.177397 1.461357 8 1 0 -2.002210 -0.034790 0.073393 9 1 0 0.240752 -1.078339 0.188817 10 6 0 2.623956 0.109434 0.407460 11 6 0 2.348279 3.146682 0.392140 12 1 0 -0.201843 3.865135 0.287398 13 1 0 -2.225780 2.444853 0.129734 14 1 0 2.462139 3.680715 -0.576172 15 1 0 2.241925 3.887595 1.212966 16 1 0 2.623051 -0.832446 -0.175890 17 8 0 3.600071 2.533877 0.701205 18 16 0 4.024824 1.137562 -0.145307 19 8 0 3.872612 1.360372 -1.584081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393172 0.000000 3 C 2.436384 1.408848 0.000000 4 C 2.808042 2.427011 1.404869 0.000000 5 C 2.415832 2.785673 2.428842 1.406348 0.000000 6 C 1.400055 2.417931 2.812776 2.434556 1.393388 7 H 4.215985 2.951852 2.136168 3.098712 4.322265 8 H 1.088822 2.155731 3.421978 3.896856 3.403035 9 H 2.150418 1.088802 2.164769 3.413340 3.874459 10 C 3.778023 2.485092 1.490329 2.542305 3.817468 11 C 4.310561 3.838360 2.567151 1.505283 2.478777 12 H 3.401815 3.875452 3.415466 2.163777 1.089794 13 H 2.161651 3.404591 3.901040 3.420019 2.156438 14 H 4.781875 4.413796 3.226592 2.161705 2.844999 15 H 4.823168 4.521387 3.348347 2.177995 2.756783 16 H 4.012586 2.641984 2.153381 3.397760 4.546117 17 O 5.128870 4.305669 2.899936 2.470754 3.733411 18 S 5.176674 4.054169 2.775789 3.075705 4.459558 19 O 5.335736 4.352136 3.237836 3.413531 4.608687 6 7 8 9 10 6 C 0.000000 7 H 4.774069 0.000000 8 H 2.161096 5.018215 0.000000 9 H 3.402715 3.012299 2.476529 0.000000 10 C 4.301771 1.109358 4.640454 2.671754 0.000000 11 C 3.778360 3.523278 5.399085 4.725867 3.049772 12 H 2.150851 5.180781 4.300760 4.964227 4.701579 13 H 1.088266 5.838704 2.490339 4.301181 5.389921 14 H 4.142398 4.377589 5.844427 5.307388 3.707798 15 H 4.100747 4.113134 5.890366 5.451062 3.881918 16 H 4.795147 1.774182 4.700153 2.422566 1.107897 17 O 4.899662 2.922372 6.194977 4.959402 2.630021 18 S 5.343268 2.401372 6.143889 4.397847 1.823466 19 O 5.445129 3.570903 6.261568 4.720264 2.662748 11 12 13 14 15 11 C 0.000000 12 H 2.651465 0.000000 13 H 4.635023 2.477575 0.000000 14 H 1.111658 2.806522 4.899208 0.000000 15 H 1.110863 2.613270 4.818224 1.814472 0.000000 16 H 4.028849 5.501085 5.860483 4.533734 4.934872 17 O 1.427597 4.049449 5.854489 2.059568 1.984694 18 S 2.671370 5.048921 6.391768 3.015834 3.547719 19 O 3.069193 5.135899 6.426791 2.896430 4.107246 16 17 18 19 16 H 0.000000 17 O 3.613308 0.000000 18 S 2.418023 1.687214 0.000000 19 O 2.890131 2.583394 1.463859 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 -2.952361 -0.862215 -0.133962 2 6 0 -1.713999 -1.443684 0.129251 3 6 0 -0.556471 -0.650384 0.254378 4 6 0 -0.660984 0.742882 0.107601 5 6 0 -1.915711 1.319759 -0.158269 6 6 0 -3.055330 0.526763 -0.276412 7 1 0 0.809017 -1.499810 1.660483 8 1 0 -3.838922 -1.486763 -0.231335 9 1 0 -1.639538 -2.524647 0.236323 10 6 0 0.729957 -1.335151 0.566265 11 6 0 0.513586 1.681805 0.176053 12 1 0 -1.998384 2.400003 -0.276126 13 1 0 -4.021186 0.984242 -0.481733 14 1 0 0.736610 2.099872 -0.829564 15 1 0 0.336838 2.513099 0.891405 16 1 0 0.771816 -2.337986 0.097217 17 8 0 1.715252 1.100574 0.682218 18 16 0 2.199167 -0.386774 0.049513 19 8 0 2.200367 -0.330359 -1.413258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1412424 0.7391274 0.6177113 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 343.2116702301 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003619 0.002029 -0.000426 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780037976839E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 -0.000122533 0.000038873 -0.000039887 2 6 0.000159916 -0.000017038 0.000032400 3 6 -0.000073883 -0.000033329 0.000084957 4 6 0.000061138 -0.000036914 -0.000219354 5 6 0.000097185 0.000050801 -0.000003297 6 6 -0.000099923 -0.000062189 0.000011888 7 1 0.000001490 -0.000116708 0.000055599 8 1 0.000011443 -0.000014176 0.000030419 9 1 -0.000018962 -0.000017201 0.000030464 10 6 0.000038830 0.000148771 -0.000321433 11 6 0.000224865 -0.000247390 0.000300959 12 1 -0.000033151 0.000017437 -0.000009951 13 1 0.000001246 0.000016322 0.000004657 14 1 -0.000024408 0.000098324 -0.000068665 15 1 -0.000076848 0.000120132 0.000025027 16 1 -0.000027939 0.000032627 0.000086333 17 8 -0.000121971 0.000193705 -0.000149429 18 16 0.000039445 -0.000185603 0.000055111 19 8 -0.000035941 0.000013555 0.000094203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321433 RMS 0.000107448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125716 RMS 0.000043886 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 16 17 18 19 20 DE= -1.82D-05 DEPred=-1.32D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D+00 6.8498D-01 Trust test= 1.38D+00 RLast= 2.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00499 0.01565 0.01643 0.01717 Eigenvalues --- 0.02064 0.02076 0.02115 0.02118 0.02127 Eigenvalues --- 0.02208 0.04368 0.05357 0.05850 0.06774 Eigenvalues --- 0.07253 0.10232 0.10296 0.11202 0.12069 Eigenvalues --- 0.12536 0.14956 0.16001 0.16004 0.16015 Eigenvalues --- 0.17592 0.21107 0.21997 0.22621 0.23092 Eigenvalues --- 0.24551 0.25952 0.29149 0.32494 0.32824 Eigenvalues --- 0.33022 0.33257 0.33799 0.34866 0.34914 Eigenvalues --- 0.35023 0.35036 0.36458 0.37200 0.41051 Eigenvalues --- 0.42045 0.44929 0.45834 0.46450 0.48183 Eigenvalues --- 0.85325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.00704740D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98224 0.28029 -0.41504 0.15252 Iteration 1 RMS(Cart)= 0.00685189 RMS(Int)= 0.00005669 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00005025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00011 0.00038 0.00005 0.00044 2.63316 R2 2.64572 0.00000 -0.00020 -0.00010 -0.00028 2.64545 R3 2.05757 0.00000 0.00005 -0.00005 0.00000 2.05757 R4 2.66234 -0.00003 -0.00007 -0.00011 -0.00019 2.66215 R5 2.05754 0.00001 0.00004 0.00002 0.00007 2.05761 R6 2.65482 0.00000 -0.00001 0.00014 0.00009 2.65490 R7 2.81631 -0.00003 -0.00006 0.00001 -0.00004 2.81627 R8 2.65761 0.00004 -0.00020 -0.00002 -0.00024 2.65738 R9 2.84457 0.00004 0.00017 -0.00010 0.00004 2.84462 R10 2.63312 0.00011 0.00040 0.00006 0.00047 2.63359 R11 2.05941 0.00002 0.00006 0.00002 0.00008 2.05949 R12 2.05652 0.00001 0.00004 -0.00004 0.00000 2.05652 R13 2.09638 0.00008 -0.00006 0.00022 0.00016 2.09654 R14 2.09362 -0.00007 0.00010 0.00008 0.00018 2.09380 R15 3.44585 -0.00007 -0.00029 -0.00015 -0.00042 3.44543 R16 2.10073 0.00010 -0.00015 0.00039 0.00024 2.10097 R17 2.09923 0.00011 0.00013 0.00001 0.00014 2.09937 R18 2.69777 -0.00013 0.00015 -0.00042 -0.00029 2.69748 R19 3.18837 0.00010 0.00082 -0.00069 0.00015 3.18853 R20 2.76629 -0.00009 0.00031 -0.00015 0.00016 2.76645 A1 2.09285 -0.00002 -0.00009 -0.00002 -0.00010 2.09275 A2 2.09584 -0.00001 -0.00012 -0.00018 -0.00030 2.09554 A3 2.09449 0.00003 0.00021 0.00019 0.00040 2.09489 A4 2.10840 0.00001 0.00019 0.00001 0.00017 2.10857 A5 2.08717 -0.00002 -0.00028 -0.00017 -0.00043 2.08674 A6 2.08760 0.00001 0.00009 0.00016 0.00027 2.08787 A7 2.08063 0.00004 -0.00016 0.00005 -0.00009 2.08054 A8 2.05903 -0.00002 -0.00064 -0.00026 -0.00077 2.05826 A9 2.14332 -0.00002 0.00077 0.00022 0.00085 2.14417 A10 2.08625 -0.00003 0.00007 -0.00010 0.00001 2.08626 A11 2.16012 0.00003 -0.00014 0.00019 -0.00012 2.16000 A12 2.03634 0.00000 0.00007 -0.00005 0.00016 2.03651 A13 2.10863 0.00001 0.00014 0.00003 0.00013 2.10876 A14 2.08832 0.00003 0.00004 0.00025 0.00031 2.08862 A15 2.08623 -0.00004 -0.00017 -0.00028 -0.00043 2.08580 A16 2.08959 -0.00001 -0.00014 0.00003 -0.00011 2.08948 A17 2.09615 0.00002 0.00024 0.00016 0.00040 2.09655 A18 2.09744 -0.00001 -0.00010 -0.00019 -0.00029 2.09715 A19 1.91360 0.00000 -0.00024 -0.00009 -0.00031 1.91329 A20 1.93897 -0.00002 -0.00064 -0.00049 -0.00109 1.93789 A21 1.97927 0.00002 0.00163 0.00107 0.00256 1.98183 A22 1.85516 -0.00005 0.00006 -0.00056 -0.00052 1.85464 A23 1.87475 0.00000 -0.00016 0.00001 -0.00014 1.87461 A24 1.89690 0.00005 -0.00071 -0.00002 -0.00067 1.89623 A25 1.92835 -0.00003 -0.00034 0.00016 -0.00014 1.92821 A26 1.95186 -0.00001 0.00048 -0.00040 0.00014 1.95200 A27 2.00312 0.00000 -0.00079 0.00034 -0.00066 2.00245 A28 1.91031 -0.00004 0.00002 -0.00050 -0.00050 1.90981 A29 1.88071 0.00002 0.00042 0.00014 0.00063 1.88134 A30 1.78266 0.00007 0.00027 0.00023 0.00057 1.78323 A31 2.05711 0.00002 -0.00120 0.00082 -0.00053 2.05659 A32 1.69222 0.00003 0.00084 0.00134 0.00202 1.69424 A33 1.87956 -0.00006 -0.00021 -0.00046 -0.00068 1.87889 A34 1.91876 -0.00006 -0.00135 -0.00024 -0.00155 1.91720 D1 -0.00056 0.00001 -0.00048 0.00041 -0.00006 -0.00062 D2 -3.13867 -0.00001 -0.00098 0.00025 -0.00072 -3.13939 D3 3.13839 0.00002 0.00010 0.00038 0.00048 3.13888 D4 0.00028 0.00000 -0.00040 0.00022 -0.00018 0.00011 D5 0.00377 -0.00001 0.00030 -0.00054 -0.00024 0.00353 D6 -3.14125 0.00000 0.00066 -0.00034 0.00032 -3.14094 D7 -3.13518 -0.00002 -0.00028 -0.00050 -0.00078 -3.13596 D8 0.00298 -0.00001 0.00007 -0.00030 -0.00023 0.00275 D9 -0.00239 0.00001 0.00010 0.00032 0.00041 -0.00198 D10 3.11835 0.00001 -0.00145 0.00131 -0.00013 3.11822 D11 3.13571 0.00002 0.00060 0.00048 0.00107 3.13678 D12 -0.02673 0.00002 -0.00096 0.00147 0.00053 -0.02620 D13 0.00212 -0.00002 0.00045 -0.00091 -0.00046 0.00166 D14 -3.10540 -0.00006 0.00009 -0.00238 -0.00228 -3.10768 D15 -3.11756 -0.00002 0.00208 -0.00195 0.00013 -3.11743 D16 0.05810 -0.00006 0.00172 -0.00342 -0.00169 0.05641 D17 -1.45622 0.00006 0.00803 0.00492 0.01295 -1.44328 D18 0.58914 -0.00002 0.00755 0.00389 0.01147 0.60061 D19 2.73170 0.00005 0.00734 0.00427 0.01164 2.74334 D20 1.66372 0.00006 0.00642 0.00595 0.01237 1.67609 D21 -2.57411 -0.00002 0.00594 0.00492 0.01089 -2.56321 D22 -0.43155 0.00005 0.00573 0.00530 0.01107 -0.42048 D23 0.00109 0.00002 -0.00063 0.00080 0.00016 0.00125 D24 -3.13768 0.00000 -0.00116 0.00058 -0.00057 -3.13825 D25 3.11098 0.00005 -0.00031 0.00217 0.00185 3.11284 D26 -0.02778 0.00003 -0.00083 0.00196 0.00111 -0.02667 D27 1.90853 0.00004 -0.00943 0.00162 -0.00783 1.90069 D28 -2.24211 -0.00004 -0.00930 0.00082 -0.00847 -2.25058 D29 -0.22200 0.00004 -0.00914 0.00106 -0.00808 -0.23007 D30 -1.19989 0.00001 -0.00977 0.00019 -0.00960 -1.20950 D31 0.93265 -0.00008 -0.00965 -0.00061 -0.01024 0.92242 D32 2.95277 0.00000 -0.00948 -0.00037 -0.00984 2.94292 D33 -0.00405 -0.00001 0.00025 -0.00007 0.00019 -0.00387 D34 3.14097 -0.00002 -0.00010 -0.00027 -0.00037 3.14060 D35 3.13471 0.00001 0.00078 0.00015 0.00092 3.13564 D36 -0.00345 0.00000 0.00043 -0.00005 0.00037 -0.00308 D37 0.81885 -0.00005 -0.00573 -0.00450 -0.01026 0.80859 D38 -1.16290 0.00002 -0.00454 -0.00466 -0.00920 -1.17210 D39 -1.29837 -0.00006 -0.00633 -0.00506 -0.01139 -1.30975 D40 3.00307 0.00001 -0.00514 -0.00522 -0.01033 2.99274 D41 2.98448 -0.00003 -0.00595 -0.00440 -0.01037 2.97410 D42 1.00272 0.00004 -0.00476 -0.00456 -0.00931 0.99341 D43 0.83472 -0.00007 0.00783 -0.00113 0.00665 0.84137 D44 -1.32143 -0.00004 0.00849 -0.00169 0.00680 -1.31463 D45 2.95027 -0.00003 0.00819 -0.00129 0.00685 2.95712 D46 -1.06837 0.00005 -0.00074 0.00275 0.00210 -1.06627 D47 0.88134 -0.00002 -0.00097 0.00277 0.00181 0.88316 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.030079 0.001800 NO RMS Displacement 0.006850 0.001200 NO Predicted change in Energy=-1.964248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115554 0.590941 0.153870 2 6 0 0.147793 0.006484 0.216712 3 6 0 1.306978 0.801700 0.308871 4 6 0 1.178461 2.200486 0.334744 5 6 0 -0.101030 2.780339 0.270437 6 6 0 -1.241965 1.984828 0.182937 7 1 0 2.813081 -0.188781 1.454749 8 1 0 -2.003242 -0.035260 0.080283 9 1 0 0.239739 -1.078174 0.191603 10 6 0 2.623095 0.108892 0.403009 11 6 0 2.347655 3.147071 0.388675 12 1 0 -0.203092 3.865255 0.287186 13 1 0 -2.226958 2.445026 0.134681 14 1 0 2.466037 3.674743 -0.582723 15 1 0 2.237583 3.893859 1.203768 16 1 0 2.622825 -0.827504 -0.189282 17 8 0 3.597201 2.535199 0.707816 18 16 0 4.028433 1.138436 -0.134835 19 8 0 3.888529 1.363413 -1.574607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393407 0.000000 3 C 2.436618 1.408749 0.000000 4 C 2.808177 2.426901 1.404915 0.000000 5 C 2.415846 2.785510 2.428780 1.406223 0.000000 6 C 1.399910 2.417935 2.812963 2.434751 1.393637 7 H 4.211226 2.945272 2.135986 3.104028 4.325542 8 H 1.088822 2.155761 3.422033 3.896992 3.403258 9 H 2.150392 1.088838 2.164874 3.413400 3.874333 10 C 3.777822 2.484414 1.490305 2.542910 3.817730 11 C 4.310772 3.838262 2.567127 1.505307 2.478817 12 H 3.401690 3.875332 3.415574 2.163887 1.089835 13 H 2.161763 3.404799 3.901226 3.420044 2.156486 14 H 4.783326 4.412423 3.223777 2.161720 2.849154 15 H 4.822353 4.522520 3.350867 2.178177 2.753207 16 H 4.013131 2.643133 2.152653 3.395513 4.543925 17 O 5.128066 4.305113 2.899878 2.470125 3.732065 18 S 5.181091 4.057618 2.777874 3.077465 4.462348 19 O 5.350252 4.363850 3.244598 3.419178 4.618273 6 7 8 9 10 6 C 0.000000 7 H 4.773414 0.000000 8 H 2.161212 5.010958 0.000000 9 H 3.402573 3.001441 2.476091 0.000000 10 C 4.301889 1.109442 4.639819 2.670993 0.000000 11 C 3.778691 3.532852 5.399319 4.725976 3.050673 12 H 2.150843 5.186107 4.300856 4.964144 4.702234 13 H 1.088266 5.837937 2.490949 4.301253 5.390040 14 H 4.146242 4.381615 5.846209 5.305300 3.702922 15 H 4.098017 4.130634 5.889380 5.453161 3.887905 16 H 4.794200 1.773980 4.701151 2.426316 1.107992 17 O 4.898564 2.931351 6.194031 4.959384 2.632253 18 S 5.347377 2.401117 6.148572 4.401605 1.823242 19 O 5.458670 3.569719 6.277573 4.732284 2.661975 11 12 13 14 15 11 C 0.000000 12 H 2.651867 0.000000 13 H 4.635134 2.477163 0.000000 14 H 1.111785 2.813767 4.904189 0.000000 15 H 1.110938 2.607266 4.813958 1.814319 0.000000 16 H 4.025791 5.498619 5.859591 4.522124 4.937637 17 O 1.427447 4.048235 5.852986 2.059996 1.985066 18 S 2.670897 5.051677 6.396071 3.012397 3.548429 19 O 3.067605 5.144594 6.441330 2.889561 4.104649 16 17 18 19 16 H 0.000000 17 O 3.614133 0.000000 18 S 2.417357 1.687295 0.000000 19 O 2.884657 2.582132 1.463944 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 -2.955200 -0.861640 -0.132139 2 6 0 -1.716050 -1.443878 0.126881 3 6 0 -0.557749 -0.651388 0.248823 4 6 0 -0.662111 0.742105 0.103660 5 6 0 -1.917253 1.319715 -0.157967 6 6 0 -3.057885 0.527336 -0.273376 7 1 0 0.804400 -1.515385 1.649000 8 1 0 -3.842224 -1.485984 -0.226559 9 1 0 -1.642276 -2.524954 0.233657 10 6 0 0.728658 -1.338074 0.556440 11 6 0 0.512883 1.680555 0.171831 12 1 0 -2.000227 2.400164 -0.274083 13 1 0 -4.024003 0.985859 -0.475103 14 1 0 0.739904 2.093376 -0.835197 15 1 0 0.333912 2.516026 0.881861 16 1 0 0.771541 -2.335786 0.076465 17 8 0 1.711559 1.100354 0.685782 18 16 0 2.200637 -0.386211 0.054995 19 8 0 2.213069 -0.325643 -1.407642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1452542 0.7379797 0.6165760 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 343.1644919931 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000637 0.000479 -0.000107 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780064185652E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020433 -0.000034614 -0.000017385 2 6 -0.000029812 -0.000003705 0.000032295 3 6 -0.000060074 0.000033028 0.000074194 4 6 0.000070573 -0.000023388 -0.000097379 5 6 -0.000070054 -0.000001695 -0.000000280 6 6 0.000030928 0.000039471 0.000015528 7 1 0.000002046 -0.000089266 0.000044853 8 1 0.000006712 0.000009371 0.000014540 9 1 0.000001056 0.000004684 0.000007658 10 6 0.000079033 0.000073434 -0.000221226 11 6 0.000142975 -0.000174901 0.000142214 12 1 -0.000003802 -0.000002247 -0.000029675 13 1 0.000001259 -0.000006365 -0.000008799 14 1 -0.000014850 0.000074325 -0.000037951 15 1 -0.000025996 0.000053417 0.000013015 16 1 -0.000013135 0.000004700 0.000050826 17 8 -0.000104670 0.000110946 -0.000048390 18 16 -0.000013431 -0.000047044 -0.000000011 19 8 -0.000019192 -0.000020152 0.000065974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221226 RMS 0.000063079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114149 RMS 0.000026320 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 16 17 18 19 20 21 DE= -2.62D-06 DEPred=-1.96D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 5.0454D+00 1.3829D-01 Trust test= 1.33D+00 RLast= 4.61D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00040 0.00408 0.01501 0.01638 0.01681 Eigenvalues --- 0.02052 0.02075 0.02118 0.02118 0.02130 Eigenvalues --- 0.02294 0.04255 0.04908 0.05749 0.06690 Eigenvalues --- 0.07135 0.10165 0.10270 0.11171 0.12047 Eigenvalues --- 0.12520 0.15077 0.15995 0.16001 0.16008 Eigenvalues --- 0.17630 0.21114 0.21991 0.22687 0.23097 Eigenvalues --- 0.24525 0.24951 0.29086 0.32255 0.32801 Eigenvalues --- 0.33008 0.33051 0.33533 0.34883 0.34913 Eigenvalues --- 0.35007 0.35069 0.36528 0.37762 0.41402 Eigenvalues --- 0.41920 0.44921 0.45818 0.46322 0.48864 Eigenvalues --- 0.85088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.58743767D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.37614 -1.25886 -0.47308 0.55294 -0.19714 Iteration 1 RMS(Cart)= 0.00645723 RMS(Int)= 0.00005328 Iteration 2 RMS(Cart)= 0.00002919 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 -0.00003 0.00023 -0.00007 0.00014 2.63330 R2 2.64545 0.00001 -0.00023 0.00004 -0.00021 2.64523 R3 2.05757 -0.00001 -0.00007 0.00002 -0.00005 2.05752 R4 2.66215 0.00000 -0.00023 0.00014 -0.00008 2.66207 R5 2.05761 0.00000 0.00005 -0.00004 0.00001 2.05762 R6 2.65490 -0.00001 0.00019 -0.00014 0.00009 2.65499 R7 2.81627 0.00003 0.00010 0.00011 0.00019 2.81646 R8 2.65738 0.00005 -0.00017 0.00011 -0.00005 2.65733 R9 2.84462 0.00001 -0.00010 0.00004 -0.00003 2.84459 R10 2.63359 -0.00004 0.00024 -0.00009 0.00014 2.63374 R11 2.05949 0.00000 0.00005 -0.00004 0.00002 2.05951 R12 2.05652 0.00000 -0.00006 0.00004 -0.00002 2.05650 R13 2.09654 0.00007 0.00031 0.00004 0.00035 2.09689 R14 2.09380 -0.00003 0.00019 0.00000 0.00019 2.09399 R15 3.44543 -0.00005 -0.00034 -0.00009 -0.00046 3.44497 R16 2.10097 0.00007 0.00053 -0.00012 0.00041 2.10138 R17 2.09937 0.00005 0.00005 0.00017 0.00022 2.09959 R18 2.69748 -0.00011 -0.00068 0.00008 -0.00059 2.69690 R19 3.18853 0.00005 -0.00055 0.00028 -0.00028 3.18825 R20 2.76645 -0.00007 -0.00008 0.00010 0.00002 2.76648 A1 2.09275 0.00000 -0.00003 -0.00002 -0.00006 2.09269 A2 2.09554 0.00000 -0.00037 0.00020 -0.00017 2.09538 A3 2.09489 0.00000 0.00040 -0.00018 0.00023 2.09512 A4 2.10857 0.00000 0.00004 0.00005 0.00012 2.10869 A5 2.08674 0.00000 -0.00039 0.00013 -0.00027 2.08647 A6 2.08787 0.00000 0.00035 -0.00019 0.00015 2.08803 A7 2.08054 0.00002 0.00001 -0.00005 -0.00005 2.08049 A8 2.05826 -0.00001 -0.00047 -0.00023 -0.00081 2.05745 A9 2.14417 -0.00001 0.00047 0.00029 0.00088 2.14505 A10 2.08626 -0.00002 -0.00004 0.00000 -0.00008 2.08618 A11 2.16000 0.00002 -0.00015 0.00000 0.00003 2.16002 A12 2.03651 0.00000 0.00025 0.00000 0.00010 2.03661 A13 2.10876 0.00000 0.00002 0.00005 0.00011 2.10887 A14 2.08862 0.00001 0.00047 -0.00023 0.00022 2.08885 A15 2.08580 -0.00001 -0.00049 0.00018 -0.00033 2.08547 A16 2.08948 0.00001 0.00000 -0.00003 -0.00003 2.08945 A17 2.09655 -0.00001 0.00037 -0.00018 0.00019 2.09674 A18 2.09715 0.00000 -0.00037 0.00021 -0.00016 2.09699 A19 1.91329 0.00001 -0.00028 0.00028 -0.00002 1.91327 A20 1.93789 0.00000 -0.00093 -0.00019 -0.00115 1.93674 A21 1.98183 -0.00002 0.00221 0.00005 0.00236 1.98419 A22 1.85464 -0.00004 -0.00086 -0.00020 -0.00104 1.85359 A23 1.87461 0.00001 -0.00010 0.00024 0.00014 1.87475 A24 1.89623 0.00004 -0.00022 -0.00019 -0.00047 1.89576 A25 1.92821 -0.00001 0.00019 0.00004 0.00020 1.92841 A26 1.95200 0.00000 -0.00019 0.00017 -0.00010 1.95191 A27 2.00245 0.00001 -0.00043 -0.00020 -0.00040 2.00205 A28 1.90981 -0.00003 -0.00076 -0.00014 -0.00088 1.90893 A29 1.88134 0.00001 0.00071 0.00002 0.00067 1.88201 A30 1.78323 0.00002 0.00049 0.00009 0.00050 1.78373 A31 2.05659 -0.00001 0.00003 -0.00023 -0.00005 2.05654 A32 1.69424 0.00003 0.00201 0.00016 0.00230 1.69654 A33 1.87889 -0.00004 -0.00073 -0.00025 -0.00097 1.87791 A34 1.91720 -0.00002 -0.00101 0.00017 -0.00087 1.91633 D1 -0.00062 0.00000 0.00039 -0.00023 0.00015 -0.00046 D2 -3.13939 0.00001 0.00016 0.00032 0.00047 -3.13892 D3 3.13888 0.00000 0.00035 -0.00024 0.00012 3.13899 D4 0.00011 0.00001 0.00013 0.00031 0.00043 0.00054 D5 0.00353 -0.00001 -0.00070 -0.00035 -0.00106 0.00248 D6 -3.14094 -0.00001 -0.00040 -0.00045 -0.00084 3.14141 D7 -3.13596 -0.00001 -0.00067 -0.00035 -0.00102 -3.13698 D8 0.00275 -0.00001 -0.00036 -0.00044 -0.00080 0.00195 D9 -0.00198 0.00001 0.00054 0.00086 0.00141 -0.00057 D10 3.11822 0.00002 0.00148 0.00102 0.00249 3.12071 D11 3.13678 0.00001 0.00077 0.00032 0.00109 3.13788 D12 -0.02620 0.00002 0.00171 0.00048 0.00217 -0.02403 D13 0.00166 -0.00002 -0.00115 -0.00091 -0.00206 -0.00040 D14 -3.10768 -0.00003 -0.00312 -0.00092 -0.00406 -3.11174 D15 -3.11743 -0.00003 -0.00210 -0.00107 -0.00318 -3.12061 D16 0.05641 -0.00004 -0.00407 -0.00108 -0.00517 0.05124 D17 -1.44328 0.00003 0.01144 0.00201 0.01345 -1.42982 D18 0.60061 -0.00001 0.00967 0.00183 0.01148 0.61209 D19 2.74334 0.00002 0.01028 0.00147 0.01172 2.75507 D20 1.67609 0.00004 0.01239 0.00217 0.01456 1.69065 D21 -2.56321 0.00000 0.01062 0.00199 0.01259 -2.55063 D22 -0.42048 0.00004 0.01123 0.00163 0.01283 -0.40764 D23 0.00125 0.00001 0.00085 0.00034 0.00119 0.00244 D24 -3.13825 0.00002 0.00053 0.00089 0.00142 -3.13683 D25 3.11284 0.00002 0.00268 0.00035 0.00304 3.11588 D26 -0.02667 0.00003 0.00237 0.00091 0.00328 -0.02338 D27 1.90069 0.00003 -0.00329 -0.00035 -0.00361 1.89709 D28 -2.25058 -0.00001 -0.00427 -0.00037 -0.00466 -2.25524 D29 -0.23007 0.00002 -0.00408 -0.00026 -0.00435 -0.23442 D30 -1.20950 0.00002 -0.00521 -0.00036 -0.00555 -1.21504 D31 0.92242 -0.00002 -0.00618 -0.00039 -0.00660 0.91582 D32 2.94292 0.00001 -0.00600 -0.00028 -0.00629 2.93664 D33 -0.00387 0.00000 0.00008 0.00030 0.00038 -0.00348 D34 3.14060 0.00000 -0.00022 0.00039 0.00017 3.14077 D35 3.13564 0.00000 0.00040 -0.00025 0.00015 3.13578 D36 -0.00308 0.00000 0.00009 -0.00016 -0.00007 -0.00315 D37 0.80859 -0.00002 -0.00971 -0.00095 -0.01065 0.79794 D38 -1.17210 -0.00001 -0.00921 -0.00114 -0.01036 -1.18246 D39 -1.30975 -0.00003 -0.01070 -0.00151 -0.01222 -1.32197 D40 2.99274 -0.00001 -0.01021 -0.00170 -0.01193 2.98082 D41 2.97410 -0.00001 -0.00954 -0.00131 -0.01084 2.96327 D42 0.99341 0.00001 -0.00905 -0.00149 -0.01054 0.98287 D43 0.84137 -0.00003 0.00356 0.00077 0.00438 0.84575 D44 -1.31463 -0.00003 0.00306 0.00083 0.00389 -1.31074 D45 2.95712 -0.00001 0.00340 0.00094 0.00438 2.96151 D46 -1.06627 0.00000 0.00305 -0.00026 0.00271 -1.06356 D47 0.88316 -0.00003 0.00283 -0.00042 0.00240 0.88556 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.027631 0.001800 NO RMS Displacement 0.006457 0.001200 NO Predicted change in Energy=-9.903824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116515 0.590975 0.158563 2 6 0 0.147048 0.006686 0.220266 3 6 0 1.306448 0.802004 0.308078 4 6 0 1.177918 2.200862 0.332481 5 6 0 -0.101659 2.780503 0.268538 6 6 0 -1.242813 1.984826 0.184252 7 1 0 2.809561 -0.201576 1.446863 8 1 0 -2.004209 -0.035569 0.088462 9 1 0 0.238707 -1.078052 0.197337 10 6 0 2.622467 0.108220 0.397912 11 6 0 2.347026 3.147504 0.386914 12 1 0 -0.203979 3.865439 0.282782 13 1 0 -2.227746 2.445134 0.136100 14 1 0 2.469033 3.671738 -0.586144 15 1 0 2.233614 3.898053 1.198246 16 1 0 2.622095 -0.822201 -0.203904 17 8 0 3.594683 2.536464 0.713564 18 16 0 4.031372 1.139674 -0.125927 19 8 0 3.902520 1.366270 -1.566489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393482 0.000000 3 C 2.436727 1.408706 0.000000 4 C 2.808274 2.426869 1.404962 0.000000 5 C 2.415793 2.785363 2.428741 1.406196 0.000000 6 C 1.399797 2.417860 2.813029 2.434867 1.393713 7 H 4.207366 2.938858 2.136200 3.110597 4.330870 8 H 1.088794 2.155705 3.422019 3.897063 3.403290 9 H 2.150298 1.088845 2.164936 3.413453 3.874192 10 C 3.777609 2.483862 1.490407 2.543650 3.818205 11 C 4.310928 3.838282 2.567174 1.505293 2.478862 12 H 3.401510 3.875191 3.415650 2.164007 1.089844 13 H 2.161769 3.404814 3.901280 3.420056 2.156446 14 H 4.785587 4.412994 3.222826 2.162020 2.851883 15 H 4.820900 4.522493 3.352246 2.178188 2.750778 16 H 4.013186 2.644397 2.151998 3.392973 4.541091 17 O 5.127216 4.304568 2.899791 2.469536 3.731024 18 S 5.184858 4.060971 2.779855 3.078711 4.464288 19 O 5.363544 4.375447 3.251459 3.424338 4.626103 6 7 8 9 10 6 C 0.000000 7 H 4.774544 0.000000 8 H 2.161226 5.004517 0.000000 9 H 3.402396 2.989786 2.475742 0.000000 10 C 4.302056 1.109628 4.639242 2.670166 0.000000 11 C 3.778866 3.543129 5.399469 4.726127 3.051759 12 H 2.150718 5.193950 4.300750 4.964009 4.703057 13 H 1.088254 5.839318 2.491210 4.301161 5.390202 14 H 4.149335 4.387668 5.848855 5.305535 3.700076 15 H 4.095628 4.147346 5.887627 5.453724 3.892888 16 H 4.792450 1.773513 4.701804 2.430431 1.108091 17 O 4.897534 2.941260 6.193036 4.959213 2.634617 18 S 5.350469 2.401134 6.152674 4.405352 1.822997 19 O 5.470115 3.568332 6.292334 4.744399 2.660845 11 12 13 14 15 11 C 0.000000 12 H 2.652150 0.000000 13 H 4.635167 2.476776 0.000000 14 H 1.112002 2.817365 4.907742 0.000000 15 H 1.111056 2.604035 4.810703 1.814026 0.000000 16 H 4.022846 5.495228 5.857649 4.512762 4.939407 17 O 1.427136 4.047416 5.851708 2.060382 1.985283 18 S 2.670470 5.053221 6.399176 3.010656 3.548806 19 O 3.067269 5.150630 6.453133 2.886372 4.103527 16 17 18 19 16 H 0.000000 17 O 3.615011 0.000000 18 S 2.416836 1.687147 0.000000 19 O 2.878460 2.581232 1.463956 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 -2.957832 -0.860783 -0.129797 2 6 0 -1.718370 -1.443816 0.126328 3 6 0 -0.559091 -0.652284 0.244648 4 6 0 -0.662972 0.741398 0.100508 5 6 0 -1.918221 1.319680 -0.158970 6 6 0 -3.059717 0.528052 -0.271882 7 1 0 0.801149 -1.532922 1.636617 8 1 0 -3.845475 -1.484638 -0.221272 9 1 0 -1.645375 -2.524931 0.233315 10 6 0 0.727614 -1.341352 0.546127 11 6 0 0.512219 1.679479 0.170068 12 1 0 -2.000933 2.400097 -0.275664 13 1 0 -4.025767 0.987344 -0.472123 14 1 0 0.742459 2.090348 -0.837268 15 1 0 0.331075 2.517111 0.877178 16 1 0 0.770873 -2.333374 0.054305 17 8 0 1.708404 1.099699 0.689408 18 16 0 2.201740 -0.385633 0.059430 19 8 0 2.224395 -0.321091 -1.402927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485204 0.7369666 0.6156006 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 343.1197920796 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000701 0.000425 -0.000060 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079985524E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078557 -0.000100173 -0.000002871 2 6 -0.000110514 -0.000009294 -0.000011296 3 6 0.000052263 0.000111644 0.000014123 4 6 0.000063542 -0.000071720 0.000012635 5 6 -0.000110670 -0.000016423 -0.000023797 6 6 0.000064126 0.000113397 0.000014657 7 1 -0.000006393 -0.000012139 -0.000014421 8 1 -0.000012242 0.000012320 0.000007364 9 1 0.000015711 0.000007033 0.000009477 10 6 0.000017683 0.000001740 0.000014108 11 6 -0.000016390 0.000001066 -0.000055709 12 1 0.000022169 -0.000002589 -0.000003908 13 1 -0.000010439 -0.000013556 -0.000006724 14 1 -0.000006115 -0.000001893 0.000022406 15 1 0.000010011 -0.000011930 0.000007941 16 1 0.000000836 -0.000003415 -0.000006965 17 8 -0.000033039 0.000017346 0.000064201 18 16 -0.000012782 -0.000004592 -0.000028865 19 8 -0.000006314 -0.000016823 -0.000012356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113397 RMS 0.000041346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070804 RMS 0.000018392 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 16 18 19 20 21 22 DE= -1.58D-06 DEPred=-9.90D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 5.0454D+00 1.3681D-01 Trust test= 1.60D+00 RLast= 4.56D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00038 0.00328 0.01254 0.01628 0.01687 Eigenvalues --- 0.02042 0.02075 0.02117 0.02118 0.02128 Eigenvalues --- 0.02303 0.04383 0.05031 0.05815 0.06579 Eigenvalues --- 0.07085 0.10179 0.10254 0.11222 0.12031 Eigenvalues --- 0.12544 0.15350 0.16001 0.16007 0.16013 Eigenvalues --- 0.17505 0.21133 0.21982 0.22590 0.23120 Eigenvalues --- 0.24274 0.24614 0.29060 0.32077 0.32782 Eigenvalues --- 0.32986 0.33245 0.33590 0.34883 0.34908 Eigenvalues --- 0.35003 0.35069 0.36959 0.37447 0.41099 Eigenvalues --- 0.41974 0.44916 0.45833 0.46488 0.49140 Eigenvalues --- 0.85055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.75441840D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24099 -0.45457 0.24268 -0.04765 0.01853 Iteration 1 RMS(Cart)= 0.00118168 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 -0.00007 -0.00005 -0.00011 -0.00016 2.63314 R2 2.64523 0.00006 0.00000 0.00018 0.00018 2.64541 R3 2.05752 0.00000 -0.00002 0.00001 0.00000 2.05752 R4 2.66207 0.00004 0.00002 0.00012 0.00014 2.66221 R5 2.05762 -0.00001 -0.00001 -0.00001 -0.00001 2.05761 R6 2.65499 -0.00007 0.00000 -0.00018 -0.00018 2.65481 R7 2.81646 -0.00001 0.00008 -0.00005 0.00003 2.81649 R8 2.65733 0.00003 0.00003 0.00010 0.00014 2.65746 R9 2.84459 -0.00004 0.00000 -0.00008 -0.00007 2.84452 R10 2.63374 -0.00007 -0.00006 -0.00012 -0.00017 2.63356 R11 2.05951 0.00000 -0.00001 0.00000 -0.00001 2.05950 R12 2.05650 0.00000 -0.00001 0.00002 0.00001 2.05651 R13 2.09689 -0.00001 0.00007 -0.00005 0.00001 2.09691 R14 2.09399 0.00001 0.00001 0.00005 0.00006 2.09405 R15 3.44497 -0.00002 -0.00007 -0.00007 -0.00014 3.44483 R16 2.10138 -0.00002 0.00006 -0.00006 0.00000 2.10138 R17 2.09959 0.00000 0.00004 0.00000 0.00004 2.09964 R18 2.69690 -0.00002 -0.00014 0.00001 -0.00013 2.69676 R19 3.18825 0.00004 0.00001 0.00013 0.00014 3.18838 R20 2.76648 0.00001 -0.00002 0.00003 0.00001 2.76649 A1 2.09269 0.00000 0.00001 0.00000 0.00000 2.09269 A2 2.09538 0.00002 0.00000 0.00011 0.00011 2.09549 A3 2.09512 -0.00002 -0.00001 -0.00011 -0.00012 2.09500 A4 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10867 A5 2.08647 0.00002 0.00000 0.00012 0.00011 2.08658 A6 2.08803 -0.00002 0.00001 -0.00010 -0.00010 2.08793 A7 2.08049 0.00000 0.00000 -0.00001 0.00000 2.08049 A8 2.05745 -0.00002 -0.00004 -0.00013 -0.00018 2.05727 A9 2.14505 0.00002 0.00005 0.00014 0.00019 2.14525 A10 2.08618 0.00001 -0.00001 0.00005 0.00004 2.08622 A11 2.16002 0.00001 0.00001 0.00000 0.00002 2.16004 A12 2.03661 -0.00002 0.00001 -0.00005 -0.00005 2.03656 A13 2.10887 0.00000 0.00000 -0.00003 -0.00003 2.10884 A14 2.08885 -0.00002 0.00002 -0.00013 -0.00012 2.08873 A15 2.08547 0.00002 -0.00001 0.00016 0.00014 2.08561 A16 2.08945 0.00000 0.00001 -0.00001 0.00000 2.08946 A17 2.09674 -0.00002 -0.00002 -0.00010 -0.00012 2.09662 A18 2.09699 0.00002 0.00000 0.00012 0.00012 2.09711 A19 1.91327 0.00001 0.00003 0.00004 0.00007 1.91334 A20 1.93674 0.00001 -0.00007 -0.00014 -0.00021 1.93653 A21 1.98419 -0.00002 0.00015 0.00005 0.00021 1.98440 A22 1.85359 -0.00001 -0.00019 0.00000 -0.00019 1.85340 A23 1.87475 0.00001 0.00004 0.00011 0.00015 1.87490 A24 1.89576 0.00000 0.00003 -0.00007 -0.00005 1.89572 A25 1.92841 0.00001 0.00005 0.00009 0.00014 1.92855 A26 1.95191 0.00000 -0.00002 -0.00001 -0.00003 1.95188 A27 2.00205 -0.00001 -0.00005 -0.00027 -0.00030 2.00175 A28 1.90893 0.00000 -0.00014 0.00001 -0.00012 1.90881 A29 1.88201 0.00001 0.00010 0.00024 0.00034 1.88235 A30 1.78373 -0.00001 0.00004 -0.00007 -0.00003 1.78370 A31 2.05654 -0.00002 -0.00005 -0.00029 -0.00033 2.05621 A32 1.69654 0.00000 0.00015 -0.00010 0.00006 1.69660 A33 1.87791 -0.00001 -0.00008 -0.00004 -0.00013 1.87779 A34 1.91633 0.00002 -0.00004 0.00003 -0.00001 1.91633 D1 -0.00046 0.00000 0.00003 0.00021 0.00024 -0.00022 D2 -3.13892 0.00000 0.00027 -0.00024 0.00002 -3.13890 D3 3.13899 0.00000 -0.00012 0.00042 0.00030 3.13929 D4 0.00054 0.00000 0.00011 -0.00004 0.00008 0.00062 D5 0.00248 0.00000 -0.00021 -0.00019 -0.00040 0.00208 D6 3.14141 0.00000 -0.00029 -0.00005 -0.00034 3.14107 D7 -3.13698 0.00000 -0.00006 -0.00040 -0.00046 -3.13744 D8 0.00195 -0.00001 -0.00014 -0.00026 -0.00040 0.00155 D9 -0.00057 0.00000 0.00028 0.00009 0.00037 -0.00020 D10 3.12071 0.00001 0.00059 0.00003 0.00062 3.12133 D11 3.13788 0.00001 0.00004 0.00055 0.00059 3.13847 D12 -0.02403 0.00001 0.00035 0.00049 0.00084 -0.02319 D13 -0.00040 -0.00001 -0.00039 -0.00042 -0.00082 -0.00121 D14 -3.11174 -0.00001 -0.00054 -0.00059 -0.00114 -3.11287 D15 -3.12061 -0.00001 -0.00072 -0.00035 -0.00107 -3.12168 D16 0.05124 -0.00001 -0.00087 -0.00052 -0.00139 0.04985 D17 -1.42982 0.00001 0.00112 0.00125 0.00237 -1.42745 D18 0.61209 0.00000 0.00086 0.00119 0.00205 0.61413 D19 2.75507 0.00000 0.00095 0.00104 0.00198 2.75705 D20 1.69065 0.00001 0.00145 0.00118 0.00262 1.69328 D21 -2.55063 0.00001 0.00118 0.00112 0.00230 -2.54832 D22 -0.40764 0.00000 0.00127 0.00097 0.00224 -0.40541 D23 0.00244 0.00001 0.00021 0.00045 0.00066 0.00310 D24 -3.13683 0.00001 0.00045 0.00003 0.00048 -3.13635 D25 3.11588 0.00001 0.00035 0.00061 0.00096 3.11684 D26 -0.02338 0.00001 0.00059 0.00019 0.00078 -0.02261 D27 1.89709 0.00001 0.00013 -0.00042 -0.00028 1.89680 D28 -2.25524 0.00001 -0.00002 -0.00034 -0.00036 -2.25560 D29 -0.23442 0.00000 -0.00001 -0.00061 -0.00062 -0.23504 D30 -1.21504 0.00001 -0.00001 -0.00059 -0.00060 -1.21564 D31 0.91582 0.00001 -0.00016 -0.00051 -0.00068 0.91514 D32 2.93664 0.00000 -0.00015 -0.00078 -0.00093 2.93570 D33 -0.00348 0.00000 0.00009 -0.00014 -0.00005 -0.00353 D34 3.14077 0.00000 0.00017 -0.00028 -0.00011 3.14066 D35 3.13578 0.00000 -0.00015 0.00028 0.00014 3.13592 D36 -0.00315 0.00000 -0.00007 0.00014 0.00008 -0.00307 D37 0.79794 0.00001 -0.00083 -0.00043 -0.00126 0.79668 D38 -1.18246 -0.00001 -0.00083 -0.00041 -0.00124 -1.18370 D39 -1.32197 0.00000 -0.00099 -0.00060 -0.00159 -1.32356 D40 2.98082 -0.00001 -0.00099 -0.00058 -0.00157 2.97925 D41 2.96327 0.00000 -0.00080 -0.00062 -0.00142 2.96185 D42 0.98287 -0.00001 -0.00079 -0.00060 -0.00140 0.98147 D43 0.84575 0.00001 0.00030 0.00113 0.00144 0.84719 D44 -1.31074 0.00000 0.00019 0.00102 0.00121 -1.30953 D45 2.96151 0.00000 0.00029 0.00094 0.00123 2.96274 D46 -1.06356 -0.00002 0.00009 -0.00064 -0.00056 -1.06412 D47 0.88556 -0.00003 0.00005 -0.00072 -0.00067 0.88489 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005054 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-1.252794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116575 0.590933 0.159534 2 6 0 0.146918 0.006679 0.221104 3 6 0 1.306427 0.802073 0.307987 4 6 0 1.177905 2.200840 0.332036 5 6 0 -0.101698 2.780548 0.267678 6 6 0 -1.242817 1.984904 0.184126 7 1 0 2.809183 -0.203856 1.445300 8 1 0 -2.004400 -0.035534 0.090436 9 1 0 0.238646 -1.078064 0.199021 10 6 0 2.622414 0.108075 0.396917 11 6 0 2.346945 3.147479 0.386905 12 1 0 -0.203826 3.865507 0.281208 13 1 0 -2.227798 2.445098 0.135742 14 1 0 2.469772 3.671376 -0.586234 15 1 0 2.232888 3.898427 1.197810 16 1 0 2.621918 -0.821296 -0.206578 17 8 0 3.594034 2.536294 0.715143 18 16 0 4.031643 1.140006 -0.124851 19 8 0 3.903990 1.367464 -1.565390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393398 0.000000 3 C 2.436710 1.408780 0.000000 4 C 2.808237 2.426846 1.404864 0.000000 5 C 2.415799 2.785377 2.428746 1.406268 0.000000 6 C 1.399892 2.417872 2.813019 2.434831 1.393622 7 H 4.206716 2.937795 2.136270 3.111749 4.332054 8 H 1.088793 2.155696 3.422060 3.897025 3.403235 9 H 2.150286 1.088839 2.164936 3.413372 3.874201 10 C 3.777504 2.483802 1.490424 2.543714 3.818325 11 C 4.310870 3.838259 2.567067 1.505255 2.478853 12 H 3.401580 3.875201 3.415583 2.163996 1.089838 13 H 2.161784 3.404768 3.901275 3.420089 2.156440 14 H 4.786145 4.413326 3.222717 2.162087 2.852227 15 H 4.820419 4.522270 3.352241 2.178154 2.750471 16 H 4.013074 2.644633 2.151888 3.392431 4.540517 17 O 5.126692 4.304142 2.899387 2.469207 3.730727 18 S 5.185220 4.061429 2.779991 3.078626 4.464300 19 O 5.365113 4.377087 3.252160 3.424366 4.626282 6 7 8 9 10 6 C 0.000000 7 H 4.774928 0.000000 8 H 2.161239 5.003456 0.000000 9 H 3.402459 2.987493 2.475866 0.000000 10 C 4.302067 1.109636 4.639177 2.669914 0.000000 11 C 3.778769 3.544758 5.399414 4.726039 3.051878 12 H 2.150720 5.195483 4.300765 4.964013 4.703117 13 H 1.088258 5.839784 2.491084 4.301165 5.390217 14 H 4.149815 4.388594 5.849554 5.305820 3.699595 15 H 4.095077 4.149951 5.887015 5.453443 3.893575 16 H 4.792034 1.773416 4.701964 2.431137 1.108123 17 O 4.897055 2.942370 6.192498 4.958690 2.634685 18 S 5.350631 2.401197 6.153216 4.405855 1.822923 19 O 5.470984 3.568179 6.294382 4.746420 2.660666 11 12 13 14 15 11 C 0.000000 12 H 2.652012 0.000000 13 H 4.635159 2.476930 0.000000 14 H 1.112005 2.817493 4.908377 0.000000 15 H 1.111080 2.603616 4.810184 1.813968 0.000000 16 H 4.022314 5.494441 5.857155 4.511252 4.939579 17 O 1.427066 4.047079 5.851303 2.060573 1.985218 18 S 2.670215 5.052963 6.399357 3.010009 3.548780 19 O 3.066642 5.150174 6.453989 2.885089 4.102880 16 17 18 19 16 H 0.000000 17 O 3.614968 0.000000 18 S 2.416756 1.687220 0.000000 19 O 2.877629 2.581292 1.463962 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 -2.958154 -0.860513 -0.129211 2 6 0 -1.718786 -1.443760 0.126423 3 6 0 -0.559203 -0.652431 0.244011 4 6 0 -0.662902 0.741188 0.100075 5 6 0 -1.918097 1.319728 -0.159474 6 6 0 -3.059732 0.528384 -0.271845 7 1 0 0.800832 -1.536247 1.634271 8 1 0 -3.846106 -1.484045 -0.219863 9 1 0 -1.645917 -2.524835 0.233833 10 6 0 0.727512 -1.342070 0.544220 11 6 0 0.512288 1.679159 0.170296 12 1 0 -2.000437 2.400139 -0.276435 13 1 0 -4.025776 0.987720 -0.472033 14 1 0 0.743287 2.090037 -0.836864 15 1 0 0.330717 2.516894 0.877213 16 1 0 0.770679 -2.333051 0.050227 17 8 0 1.707732 1.099086 0.690821 18 16 0 2.201815 -0.385625 0.059766 19 8 0 2.225534 -0.319676 -1.402517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489539 0.7368897 0.6155480 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 343.1200983813 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000051 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081941326E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 0.000047464 -0.000054111 -0.000001616 2 6 -0.000078980 -0.000010339 0.000003572 3 6 0.000049606 0.000072280 0.000005831 4 6 0.000024208 -0.000040023 0.000005868 5 6 -0.000074360 -0.000011948 -0.000002232 6 6 0.000033995 0.000061555 0.000005862 7 1 -0.000003088 0.000003473 -0.000016063 8 1 -0.000009170 0.000008320 0.000000191 9 1 0.000010079 0.000003098 -0.000000828 10 6 -0.000001390 -0.000029539 0.000032663 11 6 -0.000037191 0.000039451 -0.000049399 12 1 0.000013940 -0.000000256 -0.000003238 13 1 -0.000006256 -0.000009945 -0.000005765 14 1 0.000005013 -0.000014285 0.000023329 15 1 0.000006911 -0.000012526 0.000004812 16 1 0.000002366 -0.000000923 -0.000012321 17 8 0.000017351 0.000002519 0.000035832 18 16 0.000003521 -0.000001519 -0.000007389 19 8 -0.000004020 -0.000005283 -0.000019111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078980 RMS 0.000027660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041113 RMS 0.000011528 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 16 18 19 20 21 22 23 DE= -1.96D-07 DEPred=-1.25D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.86D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00302 0.01011 0.01629 0.01689 Eigenvalues --- 0.02048 0.02080 0.02116 0.02121 0.02128 Eigenvalues --- 0.02363 0.04259 0.05192 0.05813 0.06659 Eigenvalues --- 0.07206 0.10209 0.10333 0.11224 0.11983 Eigenvalues --- 0.12580 0.14069 0.15992 0.16001 0.16010 Eigenvalues --- 0.17010 0.20835 0.21992 0.22359 0.23096 Eigenvalues --- 0.24436 0.24749 0.29087 0.31892 0.32348 Eigenvalues --- 0.32900 0.33088 0.33630 0.33921 0.34890 Eigenvalues --- 0.34931 0.35014 0.35070 0.37369 0.41053 Eigenvalues --- 0.41936 0.44910 0.45822 0.47691 0.48926 Eigenvalues --- 0.85251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.85759606D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54664 -0.50452 -0.16788 0.12523 0.00053 Iteration 1 RMS(Cart)= 0.00052998 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00004 -0.00014 -0.00002 -0.00016 2.63298 R2 2.64541 0.00003 0.00012 0.00005 0.00017 2.64558 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66221 0.00004 0.00010 0.00010 0.00020 2.66240 R5 2.05761 0.00000 -0.00001 0.00001 -0.00001 2.05760 R6 2.65481 -0.00003 -0.00011 -0.00006 -0.00016 2.65465 R7 2.81649 0.00000 0.00003 0.00000 0.00003 2.81652 R8 2.65746 0.00003 0.00010 0.00007 0.00017 2.65763 R9 2.84452 0.00000 -0.00005 0.00003 -0.00002 2.84450 R10 2.63356 -0.00004 -0.00015 -0.00002 -0.00017 2.63340 R11 2.05950 0.00000 -0.00001 0.00001 -0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 R14 2.09405 0.00001 0.00002 0.00002 0.00004 2.09409 R15 3.44483 0.00000 -0.00004 0.00005 0.00001 3.44484 R16 2.10138 -0.00003 -0.00001 -0.00009 -0.00010 2.10129 R17 2.09964 -0.00001 0.00002 -0.00001 0.00001 2.09965 R18 2.69676 0.00003 -0.00006 0.00011 0.00005 2.69681 R19 3.18838 0.00002 0.00004 0.00004 0.00008 3.18846 R20 2.76649 0.00002 -0.00001 0.00004 0.00002 2.76651 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09549 0.00001 0.00009 0.00006 0.00015 2.09564 A3 2.09500 -0.00001 -0.00011 -0.00005 -0.00016 2.09484 A4 2.10867 0.00000 -0.00002 0.00002 0.00000 2.10867 A5 2.08658 0.00001 0.00011 0.00003 0.00013 2.08672 A6 2.08793 -0.00001 -0.00008 -0.00005 -0.00013 2.08779 A7 2.08049 -0.00001 0.00001 -0.00003 -0.00002 2.08046 A8 2.05727 -0.00002 -0.00004 -0.00009 -0.00013 2.05714 A9 2.14525 0.00002 0.00003 0.00012 0.00016 2.14540 A10 2.08622 0.00000 0.00002 0.00001 0.00002 2.08624 A11 2.16004 0.00000 0.00003 -0.00001 0.00002 2.16006 A12 2.03656 0.00000 -0.00004 0.00000 -0.00004 2.03652 A13 2.10884 0.00000 -0.00003 0.00002 -0.00001 2.10883 A14 2.08873 -0.00001 -0.00009 -0.00007 -0.00016 2.08857 A15 2.08561 0.00001 0.00012 0.00005 0.00017 2.08578 A16 2.08946 0.00000 0.00001 -0.00002 0.00000 2.08945 A17 2.09662 -0.00001 -0.00011 -0.00005 -0.00015 2.09647 A18 2.09711 0.00001 0.00009 0.00006 0.00016 2.09726 A19 1.91334 0.00001 0.00008 0.00005 0.00013 1.91347 A20 1.93653 0.00000 -0.00002 -0.00005 -0.00008 1.93645 A21 1.98440 -0.00002 -0.00011 0.00000 -0.00011 1.98429 A22 1.85340 0.00000 -0.00008 0.00008 0.00000 1.85340 A23 1.87490 0.00001 0.00011 0.00004 0.00015 1.87505 A24 1.89572 0.00000 0.00004 -0.00011 -0.00007 1.89565 A25 1.92855 0.00001 0.00010 0.00006 0.00016 1.92871 A26 1.95188 0.00000 -0.00004 0.00000 -0.00004 1.95184 A27 2.00175 0.00000 -0.00009 -0.00003 -0.00012 2.00163 A28 1.90881 0.00000 -0.00004 0.00009 0.00005 1.90885 A29 1.88235 -0.00001 0.00013 -0.00010 0.00003 1.88238 A30 1.78370 -0.00001 -0.00007 -0.00002 -0.00009 1.78361 A31 2.05621 -0.00001 -0.00011 -0.00002 -0.00012 2.05609 A32 1.69660 0.00000 -0.00013 0.00008 -0.00004 1.69655 A33 1.87779 0.00000 -0.00002 -0.00008 -0.00010 1.87768 A34 1.91633 0.00001 0.00016 -0.00003 0.00012 1.91645 D1 -0.00022 0.00000 0.00015 -0.00014 0.00001 -0.00022 D2 -3.13890 0.00000 0.00012 0.00005 0.00017 -3.13873 D3 3.13929 0.00000 0.00011 -0.00012 -0.00002 3.13927 D4 0.00062 0.00000 0.00008 0.00006 0.00015 0.00076 D5 0.00208 0.00000 -0.00024 0.00000 -0.00023 0.00184 D6 3.14107 0.00000 -0.00026 -0.00004 -0.00030 3.14077 D7 -3.13744 0.00000 -0.00020 -0.00001 -0.00021 -3.13765 D8 0.00155 0.00000 -0.00022 -0.00005 -0.00027 0.00128 D9 -0.00020 0.00000 0.00021 0.00013 0.00034 0.00014 D10 3.12133 0.00001 0.00046 0.00019 0.00065 3.12198 D11 3.13847 0.00000 0.00024 -0.00005 0.00018 3.13865 D12 -0.02319 0.00000 0.00049 0.00000 0.00049 -0.02270 D13 -0.00121 0.00000 -0.00048 0.00001 -0.00047 -0.00168 D14 -3.11287 0.00000 -0.00051 -0.00013 -0.00064 -3.11352 D15 -3.12168 -0.00001 -0.00074 -0.00005 -0.00079 -3.12247 D16 0.04985 0.00000 -0.00077 -0.00019 -0.00096 0.04889 D17 -1.42745 0.00000 0.00021 0.00039 0.00060 -1.42685 D18 0.61413 0.00001 0.00014 0.00050 0.00063 0.61477 D19 2.75705 0.00000 0.00009 0.00031 0.00040 2.75745 D20 1.69328 0.00000 0.00047 0.00045 0.00092 1.69419 D21 -2.54832 0.00001 0.00040 0.00055 0.00095 -2.54737 D22 -0.40541 0.00000 0.00035 0.00037 0.00071 -0.40469 D23 0.00310 0.00000 0.00039 -0.00014 0.00025 0.00335 D24 -3.13635 0.00000 0.00039 -0.00002 0.00038 -3.13597 D25 3.11684 0.00000 0.00042 -0.00001 0.00041 3.11726 D26 -0.02261 0.00000 0.00043 0.00012 0.00054 -0.02207 D27 1.89680 0.00000 0.00071 -0.00016 0.00055 1.89736 D28 -2.25560 0.00001 0.00070 0.00000 0.00070 -2.25490 D29 -0.23504 0.00000 0.00053 -0.00005 0.00048 -0.23456 D30 -1.21564 0.00000 0.00068 -0.00029 0.00038 -1.21526 D31 0.91514 0.00001 0.00067 -0.00014 0.00053 0.91567 D32 2.93570 0.00000 0.00049 -0.00019 0.00031 2.93601 D33 -0.00353 0.00000 -0.00003 0.00014 0.00010 -0.00343 D34 3.14066 0.00000 -0.00001 0.00018 0.00017 3.14083 D35 3.13592 0.00000 -0.00004 0.00001 -0.00003 3.13590 D36 -0.00307 0.00000 -0.00001 0.00005 0.00004 -0.00303 D37 0.79668 0.00001 0.00017 -0.00028 -0.00011 0.79657 D38 -1.18370 0.00000 0.00006 -0.00026 -0.00020 -1.18390 D39 -1.32356 0.00000 0.00007 -0.00038 -0.00030 -1.32386 D40 2.97925 0.00000 -0.00004 -0.00035 -0.00039 2.97885 D41 2.96185 0.00000 0.00009 -0.00044 -0.00034 2.96150 D42 0.98147 -0.00001 -0.00002 -0.00041 -0.00043 0.98103 D43 0.84719 0.00000 0.00010 0.00007 0.00018 0.84736 D44 -1.30953 0.00000 -0.00006 0.00009 0.00003 -1.30950 D45 2.96274 0.00000 -0.00004 0.00004 0.00000 2.96274 D46 -1.06412 -0.00001 -0.00045 0.00007 -0.00038 -1.06450 D47 0.88489 -0.00001 -0.00049 0.00001 -0.00048 0.88441 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-5.773701D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116522 0.590884 0.159888 2 6 0 0.146880 0.006670 0.221748 3 6 0 1.306492 0.802141 0.308230 4 6 0 1.177952 2.200825 0.331987 5 6 0 -0.101710 2.780572 0.267176 6 6 0 -1.242753 1.984959 0.183766 7 1 0 2.809405 -0.204600 1.444767 8 1 0 -2.004458 -0.035469 0.091094 9 1 0 0.238738 -1.078066 0.200071 10 6 0 2.622447 0.107986 0.396646 11 6 0 2.346929 3.147506 0.387214 12 1 0 -0.203636 3.865553 0.280135 13 1 0 -2.227786 2.445000 0.134863 14 1 0 2.469955 3.671728 -0.585666 15 1 0 2.232787 3.898127 1.198417 16 1 0 2.621753 -0.821028 -0.207437 17 8 0 3.593947 2.536153 0.715523 18 16 0 4.031552 1.140147 -0.125023 19 8 0 3.903598 1.367866 -1.565506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.436726 1.408884 0.000000 4 C 2.808227 2.426845 1.404778 0.000000 5 C 2.415800 2.785389 2.428767 1.406358 0.000000 6 C 1.399983 2.417882 2.813041 2.434827 1.393533 7 H 4.206734 2.937593 2.136350 3.112232 4.332732 8 H 1.088798 2.155714 3.422153 3.897021 3.403166 9 H 2.150287 1.088834 2.164942 3.413305 3.874209 10 C 3.777451 2.483805 1.490438 2.543761 3.818444 11 C 4.310857 3.838286 2.566998 1.505245 2.478888 12 H 3.401658 3.875209 3.415519 2.163977 1.089835 13 H 2.161778 3.404709 3.901303 3.420166 2.156459 14 H 4.786467 4.413756 3.222922 2.162155 2.852185 15 H 4.820194 4.521983 3.351952 2.178121 2.750639 16 H 4.012869 2.644670 2.151860 3.392217 4.540268 17 O 5.126531 4.303994 2.899161 2.469124 3.730769 18 S 5.185126 4.061489 2.779911 3.078462 4.464154 19 O 5.364913 4.377221 3.252060 3.423952 4.625684 6 7 8 9 10 6 C 0.000000 7 H 4.775383 0.000000 8 H 2.161230 5.003431 0.000000 9 H 3.402529 2.986727 2.476048 0.000000 10 C 4.302106 1.109604 4.639202 2.669725 0.000000 11 C 3.778720 3.545267 5.399406 4.725986 3.051995 12 H 2.150740 5.196242 4.300775 4.964018 4.703151 13 H 1.088264 5.840336 2.490887 4.301161 5.390262 14 H 4.149869 4.389055 5.849931 5.306247 3.699790 15 H 4.095010 4.150367 5.886730 5.453019 3.893564 16 H 4.791765 1.773408 4.701920 2.431232 1.108145 17 O 4.896963 2.942623 6.192357 4.958396 2.634671 18 S 5.350453 2.401297 6.153226 4.405858 1.822929 19 O 5.470438 3.568144 6.294347 4.746687 2.660580 11 12 13 14 15 11 C 0.000000 12 H 2.651875 0.000000 13 H 4.635215 2.477147 0.000000 14 H 1.111953 2.816961 4.908442 0.000000 15 H 1.111085 2.603932 4.810347 1.813961 0.000000 16 H 4.022238 5.494051 5.856803 4.511204 4.939448 17 O 1.427092 4.047036 5.851329 2.060578 1.985173 18 S 2.670174 5.052604 6.399179 3.009931 3.548733 19 O 3.066505 5.149195 6.453321 2.884996 4.102816 16 17 18 19 16 H 0.000000 17 O 3.614925 0.000000 18 S 2.416719 1.687261 0.000000 19 O 2.877279 2.581448 1.463974 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 -2.958133 -0.860417 -0.128996 2 6 0 -1.718913 -1.443684 0.126836 3 6 0 -0.559150 -0.652392 0.244151 4 6 0 -0.662775 0.741136 0.100129 5 6 0 -1.917954 1.319758 -0.159806 6 6 0 -3.059562 0.528528 -0.272152 7 1 0 0.801054 -1.537362 1.633635 8 1 0 -3.846252 -1.483748 -0.219468 9 1 0 -1.646005 -2.524725 0.234509 10 6 0 0.727549 -1.342345 0.543779 11 6 0 0.512358 1.679125 0.170835 12 1 0 -1.999985 2.400147 -0.277161 13 1 0 -4.025586 0.987727 -0.472784 14 1 0 0.743562 2.090487 -0.836024 15 1 0 0.330699 2.516478 0.878190 16 1 0 0.770543 -2.332968 0.049004 17 8 0 1.707691 1.098767 0.691368 18 16 0 2.201769 -0.385659 0.059530 19 8 0 2.225203 -0.319236 -1.402749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488354 0.7369198 0.6155926 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 343.1217638992 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000009 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082626064E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019071 -0.000016083 0.000003316 2 6 -0.000026235 0.000000929 -0.000004564 3 6 0.000016605 0.000021420 -0.000001168 4 6 -0.000001675 -0.000012280 0.000006310 5 6 -0.000021084 -0.000007912 -0.000003876 6 6 0.000012004 0.000018521 0.000000505 7 1 -0.000000749 0.000007651 -0.000008508 8 1 -0.000001257 0.000002081 -0.000001107 9 1 0.000002217 0.000000465 0.000001251 10 6 -0.000009779 -0.000022716 0.000020464 11 6 -0.000022270 0.000025924 -0.000018971 12 1 0.000002754 0.000000219 0.000002609 13 1 0.000000404 -0.000002636 -0.000000336 14 1 0.000003691 -0.000008424 0.000006927 15 1 0.000000704 -0.000007050 0.000001404 16 1 0.000001036 0.000001531 -0.000006058 17 8 0.000020005 -0.000002560 0.000006504 18 16 0.000005304 -0.000002880 0.000004263 19 8 -0.000000744 0.000003800 -0.000008963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026235 RMS 0.000010948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021228 RMS 0.000004556 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 16 18 19 20 21 22 23 24 DE= -6.85D-08 DEPred=-5.77D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.21D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00037 0.00315 0.01056 0.01628 0.01664 Eigenvalues --- 0.02050 0.02083 0.02113 0.02123 0.02129 Eigenvalues --- 0.02374 0.04063 0.04981 0.05782 0.06716 Eigenvalues --- 0.07126 0.10202 0.10267 0.11258 0.11889 Eigenvalues --- 0.12473 0.13215 0.15980 0.16001 0.16011 Eigenvalues --- 0.16923 0.20525 0.21990 0.22330 0.23094 Eigenvalues --- 0.24425 0.24771 0.29032 0.29931 0.32185 Eigenvalues --- 0.32854 0.33005 0.33693 0.33765 0.34888 Eigenvalues --- 0.34924 0.35020 0.35071 0.37427 0.41164 Eigenvalues --- 0.41923 0.44907 0.45762 0.46085 0.49196 Eigenvalues --- 0.84941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.11130066D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36291 -0.46632 0.03479 0.12351 -0.05489 Iteration 1 RMS(Cart)= 0.00006979 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00002 -0.00003 -0.00004 -0.00007 2.63291 R2 2.64558 0.00001 0.00004 0.00000 0.00005 2.64563 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66240 0.00001 0.00005 0.00000 0.00005 2.66246 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65465 -0.00001 -0.00004 -0.00001 -0.00005 2.65460 R7 2.81652 0.00000 -0.00001 0.00000 0.00000 2.81652 R8 2.65763 0.00000 0.00004 0.00000 0.00004 2.65767 R9 2.84450 0.00000 0.00000 0.00000 0.00001 2.84451 R10 2.63340 -0.00002 -0.00003 -0.00004 -0.00007 2.63333 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R13 2.09685 -0.00001 -0.00004 -0.00001 -0.00005 2.09680 R14 2.09409 0.00000 0.00001 0.00000 0.00001 2.09410 R15 3.44484 0.00001 0.00003 0.00001 0.00004 3.44488 R16 2.10129 -0.00001 -0.00005 0.00000 -0.00005 2.10124 R17 2.09965 0.00000 -0.00001 -0.00001 -0.00002 2.09963 R18 2.69681 0.00002 0.00006 0.00002 0.00008 2.69689 R19 3.18846 0.00000 0.00004 -0.00001 0.00003 3.18849 R20 2.76651 0.00001 0.00001 0.00000 0.00002 2.76653 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09564 0.00000 0.00004 0.00000 0.00004 2.09568 A3 2.09484 0.00000 -0.00004 0.00000 -0.00004 2.09480 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A5 2.08672 0.00000 0.00003 0.00001 0.00004 2.08675 A6 2.08779 0.00000 -0.00003 0.00000 -0.00004 2.08775 A7 2.08046 0.00000 -0.00001 0.00000 -0.00001 2.08045 A8 2.05714 -0.00001 -0.00001 -0.00002 -0.00004 2.05710 A9 2.14540 0.00001 0.00002 0.00003 0.00005 2.14545 A10 2.08624 0.00000 0.00001 0.00000 0.00001 2.08625 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03652 0.00000 -0.00001 -0.00001 -0.00001 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08857 0.00000 -0.00004 0.00000 -0.00004 2.08853 A15 2.08578 0.00000 0.00004 0.00000 0.00005 2.08583 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09647 0.00000 -0.00003 0.00000 -0.00004 2.09643 A18 2.09726 0.00000 0.00004 0.00000 0.00004 2.09730 A19 1.91347 0.00000 0.00002 0.00000 0.00002 1.91349 A20 1.93645 0.00000 0.00001 0.00000 0.00001 1.93646 A21 1.98429 0.00000 -0.00008 0.00000 -0.00008 1.98421 A22 1.85340 0.00000 0.00006 0.00003 0.00009 1.85350 A23 1.87505 0.00000 0.00002 -0.00001 0.00001 1.87505 A24 1.89565 0.00000 -0.00003 -0.00002 -0.00004 1.89560 A25 1.92871 0.00000 0.00002 0.00002 0.00004 1.92875 A26 1.95184 0.00000 0.00000 -0.00002 -0.00002 1.95182 A27 2.00163 0.00000 -0.00002 0.00000 -0.00002 2.00160 A28 1.90885 0.00000 0.00006 0.00003 0.00010 1.90895 A29 1.88238 0.00000 -0.00004 -0.00001 -0.00005 1.88233 A30 1.78361 0.00000 -0.00003 -0.00001 -0.00005 1.78357 A31 2.05609 0.00000 -0.00004 0.00000 -0.00004 2.05605 A32 1.69655 0.00000 -0.00007 0.00005 -0.00002 1.69654 A33 1.87768 0.00000 0.00000 0.00000 0.00001 1.87769 A34 1.91645 0.00000 0.00002 -0.00004 -0.00002 1.91643 D1 -0.00022 0.00000 -0.00004 0.00005 0.00001 -0.00020 D2 -3.13873 0.00000 -0.00001 -0.00002 -0.00003 -3.13876 D3 3.13927 0.00000 -0.00002 0.00001 -0.00001 3.13926 D4 0.00076 0.00000 0.00001 -0.00006 -0.00005 0.00071 D5 0.00184 0.00000 0.00002 -0.00003 -0.00001 0.00183 D6 3.14077 0.00000 0.00000 -0.00001 -0.00001 3.14076 D7 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13764 D8 0.00128 0.00000 -0.00002 0.00003 0.00001 0.00129 D9 0.00014 0.00000 0.00001 -0.00002 -0.00001 0.00013 D10 3.12198 0.00000 -0.00001 -0.00002 -0.00003 3.12195 D11 3.13865 0.00000 -0.00001 0.00004 0.00003 3.13868 D12 -0.02270 0.00000 -0.00003 0.00005 0.00002 -0.02268 D13 -0.00168 0.00000 0.00003 -0.00002 0.00001 -0.00167 D14 -3.11352 0.00000 0.00004 0.00003 0.00006 -3.11345 D15 -3.12247 0.00000 0.00005 -0.00002 0.00003 -3.12244 D16 0.04889 0.00000 0.00006 0.00002 0.00008 0.04897 D17 -1.42685 0.00000 -0.00024 0.00009 -0.00015 -1.42700 D18 0.61477 0.00000 -0.00014 0.00013 -0.00001 0.61475 D19 2.75745 0.00000 -0.00023 0.00011 -0.00012 2.75733 D20 1.69419 0.00000 -0.00026 0.00009 -0.00016 1.69403 D21 -2.54737 0.00000 -0.00016 0.00013 -0.00003 -2.54740 D22 -0.40469 0.00000 -0.00025 0.00011 -0.00014 -0.40483 D23 0.00335 0.00000 -0.00005 0.00004 -0.00001 0.00334 D24 -3.13597 0.00000 -0.00004 -0.00002 -0.00006 -3.13603 D25 3.11726 0.00000 -0.00006 0.00000 -0.00006 3.11719 D26 -0.02207 0.00000 -0.00005 -0.00006 -0.00011 -0.02218 D27 1.89736 0.00000 0.00005 -0.00010 -0.00005 1.89730 D28 -2.25490 0.00000 0.00015 -0.00006 0.00008 -2.25482 D29 -0.23456 0.00000 0.00009 -0.00010 -0.00001 -0.23457 D30 -1.21526 0.00000 0.00005 -0.00006 0.00000 -1.21526 D31 0.91567 0.00000 0.00015 -0.00002 0.00014 0.91580 D32 2.93601 0.00000 0.00010 -0.00005 0.00005 2.93606 D33 -0.00343 0.00000 0.00003 -0.00001 0.00001 -0.00342 D34 3.14083 0.00000 0.00004 -0.00003 0.00001 3.14084 D35 3.13590 0.00000 0.00002 0.00005 0.00006 3.13596 D36 -0.00303 0.00000 0.00003 0.00003 0.00006 -0.00297 D37 0.79657 0.00000 0.00026 -0.00013 0.00012 0.79669 D38 -1.18390 0.00000 0.00026 -0.00011 0.00015 -1.18375 D39 -1.32386 0.00000 0.00027 -0.00013 0.00014 -1.32372 D40 2.97885 0.00000 0.00027 -0.00010 0.00017 2.97902 D41 2.96150 0.00000 0.00020 -0.00015 0.00005 2.96155 D42 0.98103 0.00000 0.00020 -0.00012 0.00008 0.98111 D43 0.84736 0.00000 -0.00002 0.00003 0.00001 0.84737 D44 -1.30950 0.00000 -0.00001 0.00002 0.00001 -1.30949 D45 2.96274 0.00000 -0.00005 -0.00001 -0.00006 2.96268 D46 -1.06450 0.00000 -0.00015 0.00007 -0.00008 -1.06458 D47 0.88441 0.00000 -0.00017 0.00008 -0.00008 0.88433 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-5.331205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -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) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -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) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1081 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8229 -DE/DX = 0.0 ! ! R16 R(11,14) 1.112 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1111 -DE/DX = 0.0 ! ! R18 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0713 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8181 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.56 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6217 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2018 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8654 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5329 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7626 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.684 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8271 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6663 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5065 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1186 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1643 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6336 -DE/DX = 0.0 ! ! A20 A(3,10,16) 110.9505 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.6917 -DE/DX = 0.0 ! ! A22 A(7,10,16) 106.1921 -DE/DX = 0.0 ! ! A23 A(7,10,18) 107.4324 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6125 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5071 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.8322 -DE/DX = 0.0 ! ! A27 A(4,11,17) 114.6848 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.3693 -DE/DX = 0.0 ! ! A29 A(14,11,17) 107.8523 -DE/DX = 0.0 ! ! A30 A(15,11,17) 102.1935 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.8052 -DE/DX = 0.0 ! ! A32 A(10,18,17) 97.2054 -DE/DX = 0.0 ! ! A33 A(10,18,19) 107.5833 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8045 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0124 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8358 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0438 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1057 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9529 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.774 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0082 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8315 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0963 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3913 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9041 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.801 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7526 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 35.2234 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 157.99 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0701 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -145.9538 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -23.1872 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.192 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6779 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6056 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2643 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 108.7105 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -129.1963 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -13.4394 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -69.6292 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 52.464 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 168.221 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1965 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9564 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6736 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1735 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) 45.6399 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) -67.8327 -DE/DX = 0.0 ! ! D39 D(7,10,18,17) -75.8518 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) 170.6756 -DE/DX = 0.0 ! ! D41 D(16,10,18,17) 169.6816 -DE/DX = 0.0 ! ! D42 D(16,10,18,19) 56.209 -DE/DX = 0.0 ! ! D43 D(4,11,17,18) 48.5503 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) -75.0291 -DE/DX = 0.0 ! ! D45 D(15,11,17,18) 169.7524 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) -60.9911 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 50.673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116522 0.590884 0.159888 2 6 0 0.146880 0.006670 0.221748 3 6 0 1.306492 0.802141 0.308230 4 6 0 1.177952 2.200825 0.331987 5 6 0 -0.101710 2.780572 0.267176 6 6 0 -1.242753 1.984959 0.183766 7 1 0 2.809405 -0.204600 1.444767 8 1 0 -2.004458 -0.035469 0.091094 9 1 0 0.238738 -1.078066 0.200071 10 6 0 2.622447 0.107986 0.396646 11 6 0 2.346929 3.147506 0.387214 12 1 0 -0.203636 3.865553 0.280135 13 1 0 -2.227786 2.445000 0.134863 14 1 0 2.469955 3.671728 -0.585666 15 1 0 2.232787 3.898127 1.198417 16 1 0 2.621753 -0.821028 -0.207437 17 8 0 3.593947 2.536153 0.715523 18 16 0 4.031552 1.140147 -0.125023 19 8 0 3.903598 1.367866 -1.565506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.436726 1.408884 0.000000 4 C 2.808227 2.426845 1.404778 0.000000 5 C 2.415800 2.785389 2.428767 1.406358 0.000000 6 C 1.399983 2.417882 2.813041 2.434827 1.393533 7 H 4.206734 2.937593 2.136350 3.112232 4.332732 8 H 1.088798 2.155714 3.422153 3.897021 3.403166 9 H 2.150287 1.088834 2.164942 3.413305 3.874209 10 C 3.777451 2.483805 1.490438 2.543761 3.818444 11 C 4.310857 3.838286 2.566998 1.505245 2.478888 12 H 3.401658 3.875209 3.415519 2.163977 1.089835 13 H 2.161778 3.404709 3.901303 3.420166 2.156459 14 H 4.786467 4.413756 3.222922 2.162155 2.852185 15 H 4.820194 4.521983 3.351952 2.178121 2.750639 16 H 4.012869 2.644670 2.151860 3.392217 4.540268 17 O 5.126531 4.303994 2.899161 2.469124 3.730769 18 S 5.185126 4.061489 2.779911 3.078462 4.464154 19 O 5.364913 4.377221 3.252060 3.423952 4.625684 6 7 8 9 10 6 C 0.000000 7 H 4.775383 0.000000 8 H 2.161230 5.003431 0.000000 9 H 3.402529 2.986727 2.476048 0.000000 10 C 4.302106 1.109604 4.639202 2.669725 0.000000 11 C 3.778720 3.545267 5.399406 4.725986 3.051995 12 H 2.150740 5.196242 4.300775 4.964018 4.703151 13 H 1.088264 5.840336 2.490887 4.301161 5.390262 14 H 4.149869 4.389055 5.849931 5.306247 3.699790 15 H 4.095010 4.150367 5.886730 5.453019 3.893564 16 H 4.791765 1.773408 4.701920 2.431232 1.108145 17 O 4.896963 2.942623 6.192357 4.958396 2.634671 18 S 5.350453 2.401297 6.153226 4.405858 1.822929 19 O 5.470438 3.568144 6.294347 4.746687 2.660580 11 12 13 14 15 11 C 0.000000 12 H 2.651875 0.000000 13 H 4.635215 2.477147 0.000000 14 H 1.111953 2.816961 4.908442 0.000000 15 H 1.111085 2.603932 4.810347 1.813961 0.000000 16 H 4.022238 5.494051 5.856803 4.511204 4.939448 17 O 1.427092 4.047036 5.851329 2.060578 1.985173 18 S 2.670174 5.052604 6.399179 3.009931 3.548733 19 O 3.066505 5.149195 6.453321 2.884996 4.102816 16 17 18 19 16 H 0.000000 17 O 3.614925 0.000000 18 S 2.416719 1.687261 0.000000 19 O 2.877279 2.581448 1.463974 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 -2.958133 -0.860417 -0.128996 2 6 0 -1.718913 -1.443684 0.126836 3 6 0 -0.559150 -0.652392 0.244151 4 6 0 -0.662775 0.741136 0.100129 5 6 0 -1.917954 1.319758 -0.159806 6 6 0 -3.059562 0.528528 -0.272152 7 1 0 0.801054 -1.537362 1.633635 8 1 0 -3.846252 -1.483748 -0.219468 9 1 0 -1.646005 -2.524725 0.234509 10 6 0 0.727549 -1.342345 0.543779 11 6 0 0.512358 1.679125 0.170835 12 1 0 -1.999985 2.400147 -0.277161 13 1 0 -4.025586 0.987727 -0.472784 14 1 0 0.743562 2.090487 -0.836024 15 1 0 0.330699 2.516478 0.878190 16 1 0 0.770543 -2.332968 0.049004 17 8 0 1.707691 1.098767 0.691368 18 16 0 2.201769 -0.385659 0.059530 19 8 0 2.225203 -0.319236 -1.402749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488354 0.7369198 0.6155926 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201244 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896921 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142147 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.805155 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607006 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019434 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852908 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844779 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807118 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572246 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784047 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691587 Mulliken charges: 1 1 C -0.119032 2 C -0.201244 3 C 0.103079 4 C -0.092845 5 C -0.142147 6 C -0.158021 7 H 0.194845 8 H 0.145598 9 H 0.152072 10 C -0.607006 11 C -0.019434 12 H 0.147639 13 H 0.149181 14 H 0.147092 15 H 0.155221 16 H 0.192882 17 O -0.572246 18 S 1.215953 19 O -0.691587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026566 2 C -0.049172 3 C 0.103079 4 C -0.092845 5 C 0.005493 6 C -0.008840 10 C -0.219279 11 C 0.282879 17 O -0.572246 18 S 1.215953 19 O -0.691587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4429 Y= -0.9229 Z= 2.6672 Tot= 3.1699 N-N= 3.431217638992D+02 E-N=-6.145740868387D+02 KE=-3.440786587217D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|MN915|14-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.1165217723,0.5908836844,0.1598882845|C,0.146880 2595,0.0066700749,0.221747652|C,1.3064921806,0.8021414525,0.3082304653 |C,1.1779522886,2.2008248459,0.3319872153|C,-0.101710187,2.780572006,0 .2671758227|C,-1.242753068,1.9849593143,0.1837661963|H,2.8094053514,-0 .2046003238,1.4447667103|H,-2.0044580968,-0.0354690602,0.0910935136|H, 0.23873827,-1.0780656557,0.2000706501|C,2.6224473673,0.1079863723,0.39 66463123|C,2.3469291589,3.1475055905,0.3872139582|H,-0.2036361548,3.86 55529987,0.2801346639|H,-2.2277863377,2.4449999495,0.1348634232|H,2.46 9955003,3.6717282462,-0.5856658672|H,2.2327870132,3.8981270944,1.19841 66616|H,2.6217526527,-0.8210281374,-0.2074372162|O,3.5939465896,2.5361 534529,0.7155234955|S,4.0315518893,1.1401467165,-0.125022752|O,3.90359 81725,1.3678659279,-1.5655061494||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0780083|RMSD=5.909e-009|RMSF=1.095e-005|Dipole=-0.4537037,-0.4873 489,1.0544876|PG=C01 [X(C8H8O2S1)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:04:42 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1165217723,0.5908836844,0.1598882845 C,0,0.1468802595,0.0066700749,0.221747652 C,0,1.3064921806,0.8021414525,0.3082304653 C,0,1.1779522886,2.2008248459,0.3319872153 C,0,-0.101710187,2.780572006,0.2671758227 C,0,-1.242753068,1.9849593143,0.1837661963 H,0,2.8094053514,-0.2046003238,1.4447667103 H,0,-2.0044580968,-0.0354690602,0.0910935136 H,0,0.23873827,-1.0780656557,0.2000706501 C,0,2.6224473673,0.1079863723,0.3966463123 C,0,2.3469291589,3.1475055905,0.3872139582 H,0,-0.2036361548,3.8655529987,0.2801346639 H,0,-2.2277863377,2.4449999495,0.1348634232 H,0,2.469955003,3.6717282462,-0.5856658672 H,0,2.2327870132,3.8981270944,1.1984166616 H,0,2.6217526527,-0.8210281374,-0.2074372162 O,0,3.5939465896,2.5361534529,0.7155234955 S,0,4.0315518893,1.1401467165,-0.125022752 O,0,3.9035981725,1.3678659279,-1.5655061494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 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) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 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) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1081 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.112 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9029 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0713 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0257 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8181 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.56 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6217 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2018 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8654 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9225 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5329 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7626 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.684 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8271 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6663 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5065 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7169 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1186 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1643 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6336 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 110.9505 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 113.6917 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 106.1921 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 107.4324 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 108.6125 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5071 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 111.8322 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 114.6848 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.3693 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 107.8523 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 102.1935 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 117.8052 calculate D2E/DX2 analytically ! ! A32 A(10,18,17) 97.2054 calculate D2E/DX2 analytically ! ! A33 A(10,18,19) 107.5833 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.8045 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0124 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8358 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8672 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0438 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9529 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.774 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0732 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0082 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8762 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8315 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3913 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9041 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.801 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -81.7526 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 35.2234 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 157.99 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 97.0701 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -145.9538 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -23.1872 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.192 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6779 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6056 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2643 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 108.7105 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -129.1963 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -13.4394 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -69.6292 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 52.464 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 168.221 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1965 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9564 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6736 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1735 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) 45.6399 calculate D2E/DX2 analytically ! ! D38 D(3,10,18,19) -67.8327 calculate D2E/DX2 analytically ! ! D39 D(7,10,18,17) -75.8518 calculate D2E/DX2 analytically ! ! D40 D(7,10,18,19) 170.6756 calculate D2E/DX2 analytically ! ! D41 D(16,10,18,17) 169.6816 calculate D2E/DX2 analytically ! ! D42 D(16,10,18,19) 56.209 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,18) 48.5503 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,18) -75.0291 calculate D2E/DX2 analytically ! ! D45 D(15,11,17,18) 169.7524 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) -60.9911 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 50.673 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 -1.116522 0.590884 0.159888 2 6 0 0.146880 0.006670 0.221748 3 6 0 1.306492 0.802141 0.308230 4 6 0 1.177952 2.200825 0.331987 5 6 0 -0.101710 2.780572 0.267176 6 6 0 -1.242753 1.984959 0.183766 7 1 0 2.809405 -0.204600 1.444767 8 1 0 -2.004458 -0.035469 0.091094 9 1 0 0.238738 -1.078066 0.200071 10 6 0 2.622447 0.107986 0.396646 11 6 0 2.346929 3.147506 0.387214 12 1 0 -0.203636 3.865553 0.280135 13 1 0 -2.227786 2.445000 0.134863 14 1 0 2.469955 3.671728 -0.585666 15 1 0 2.232787 3.898127 1.198417 16 1 0 2.621753 -0.821028 -0.207437 17 8 0 3.593947 2.536153 0.715523 18 16 0 4.031552 1.140147 -0.125023 19 8 0 3.903598 1.367866 -1.565506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.436726 1.408884 0.000000 4 C 2.808227 2.426845 1.404778 0.000000 5 C 2.415800 2.785389 2.428767 1.406358 0.000000 6 C 1.399983 2.417882 2.813041 2.434827 1.393533 7 H 4.206734 2.937593 2.136350 3.112232 4.332732 8 H 1.088798 2.155714 3.422153 3.897021 3.403166 9 H 2.150287 1.088834 2.164942 3.413305 3.874209 10 C 3.777451 2.483805 1.490438 2.543761 3.818444 11 C 4.310857 3.838286 2.566998 1.505245 2.478888 12 H 3.401658 3.875209 3.415519 2.163977 1.089835 13 H 2.161778 3.404709 3.901303 3.420166 2.156459 14 H 4.786467 4.413756 3.222922 2.162155 2.852185 15 H 4.820194 4.521983 3.351952 2.178121 2.750639 16 H 4.012869 2.644670 2.151860 3.392217 4.540268 17 O 5.126531 4.303994 2.899161 2.469124 3.730769 18 S 5.185126 4.061489 2.779911 3.078462 4.464154 19 O 5.364913 4.377221 3.252060 3.423952 4.625684 6 7 8 9 10 6 C 0.000000 7 H 4.775383 0.000000 8 H 2.161230 5.003431 0.000000 9 H 3.402529 2.986727 2.476048 0.000000 10 C 4.302106 1.109604 4.639202 2.669725 0.000000 11 C 3.778720 3.545267 5.399406 4.725986 3.051995 12 H 2.150740 5.196242 4.300775 4.964018 4.703151 13 H 1.088264 5.840336 2.490887 4.301161 5.390262 14 H 4.149869 4.389055 5.849931 5.306247 3.699790 15 H 4.095010 4.150367 5.886730 5.453019 3.893564 16 H 4.791765 1.773408 4.701920 2.431232 1.108145 17 O 4.896963 2.942623 6.192357 4.958396 2.634671 18 S 5.350453 2.401297 6.153226 4.405858 1.822929 19 O 5.470438 3.568144 6.294347 4.746687 2.660580 11 12 13 14 15 11 C 0.000000 12 H 2.651875 0.000000 13 H 4.635215 2.477147 0.000000 14 H 1.111953 2.816961 4.908442 0.000000 15 H 1.111085 2.603932 4.810347 1.813961 0.000000 16 H 4.022238 5.494051 5.856803 4.511204 4.939448 17 O 1.427092 4.047036 5.851329 2.060578 1.985173 18 S 2.670174 5.052604 6.399179 3.009931 3.548733 19 O 3.066505 5.149195 6.453321 2.884996 4.102816 16 17 18 19 16 H 0.000000 17 O 3.614925 0.000000 18 S 2.416719 1.687261 0.000000 19 O 2.877279 2.581448 1.463974 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 -2.958133 -0.860417 -0.128996 2 6 0 -1.718913 -1.443684 0.126836 3 6 0 -0.559150 -0.652392 0.244151 4 6 0 -0.662775 0.741136 0.100129 5 6 0 -1.917954 1.319758 -0.159806 6 6 0 -3.059562 0.528528 -0.272152 7 1 0 0.801054 -1.537362 1.633635 8 1 0 -3.846252 -1.483748 -0.219468 9 1 0 -1.646005 -2.524725 0.234509 10 6 0 0.727549 -1.342345 0.543779 11 6 0 0.512358 1.679125 0.170835 12 1 0 -1.999985 2.400147 -0.277161 13 1 0 -4.025586 0.987727 -0.472784 14 1 0 0.743562 2.090487 -0.836024 15 1 0 0.330699 2.516478 0.878190 16 1 0 0.770543 -2.332968 0.049004 17 8 0 1.707691 1.098767 0.691368 18 16 0 2.201769 -0.385659 0.059530 19 8 0 2.225203 -0.319236 -1.402749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488354 0.7369198 0.6155926 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 343.1217638992 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: "H:\Labs\Year 3\Computational\Exercises\3\PRODUCT2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082626075E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=2.87D+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=2.39D-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=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-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 -- -1.16460 -1.10358 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201244 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896921 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.805155 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607006 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019434 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852908 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844779 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807118 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572246 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784047 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691587 Mulliken charges: 1 1 C -0.119032 2 C -0.201244 3 C 0.103079 4 C -0.092846 5 C -0.142146 6 C -0.158021 7 H 0.194845 8 H 0.145598 9 H 0.152072 10 C -0.607006 11 C -0.019434 12 H 0.147639 13 H 0.149181 14 H 0.147092 15 H 0.155221 16 H 0.192882 17 O -0.572246 18 S 1.215953 19 O -0.691587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026566 2 C -0.049172 3 C 0.103079 4 C -0.092846 5 C 0.005493 6 C -0.008840 10 C -0.219279 11 C 0.282879 17 O -0.572246 18 S 1.215953 19 O -0.691587 APT charges: 1 1 C -0.133461 2 C -0.242718 3 C 0.192415 4 C -0.109827 5 C -0.124399 6 C -0.241856 7 H 0.200789 8 H 0.180705 9 H 0.178507 10 C -0.813883 11 C 0.083878 12 H 0.170477 13 H 0.188374 14 H 0.113365 15 H 0.131711 16 H 0.217865 17 O -0.781155 18 S 1.564432 19 O -0.775207 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047244 2 C -0.064211 3 C 0.192415 4 C -0.109827 5 C 0.046077 6 C -0.053482 10 C -0.395229 11 C 0.328954 17 O -0.781155 18 S 1.564432 19 O -0.775207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4429 Y= -0.9229 Z= 2.6672 Tot= 3.1699 N-N= 3.431217638992D+02 E-N=-6.145740868472D+02 KE=-3.440786587254D+01 Exact polarizability: 119.844 0.596 102.529 1.171 -0.677 50.091 Approx polarizability: 87.925 -0.840 93.852 2.990 -0.608 44.292 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5217 -0.6376 -0.1198 0.1392 0.8696 1.2492 Low frequencies --- 27.8726 97.2137 141.3165 Diagonal vibrational polarizability: 184.9486419 48.9804547 59.1048895 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 -- 27.8725 97.2137 141.3165 Red. masses -- 4.1164 5.3658 2.9704 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0875 11.3880 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 0.12 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 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 0.04 -0.16 -0.14 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 0.09 -0.24 -0.26 0.20 -0.10 0.02 -0.17 0.39 0.34 15 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 -0.10 -0.19 0.50 16 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 -0.03 0.06 -0.25 17 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 0.02 0.01 -0.06 18 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 0.01 0.02 -0.03 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 -- 225.5230 254.8770 294.3679 Red. masses -- 3.1029 3.3804 7.3374 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3609 3.3122 19.6153 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 0.11 -0.22 -0.09 0.03 0.61 0.26 -0.04 0.01 0.10 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 -0.05 -0.27 -0.20 0.03 -0.06 0.02 -0.29 0.16 0.05 15 1 0.11 0.15 -0.27 0.04 -0.05 0.02 -0.08 -0.23 0.21 16 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 0.06 -0.11 0.17 17 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 -0.03 -0.03 0.07 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 -- 338.9650 393.0138 410.1055 Red. masses -- 5.8825 9.0041 2.4856 Frc consts -- 0.3982 0.8194 0.2463 IR Inten -- 20.3390 26.3094 12.1125 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 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 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 -0.09 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 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 15 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 16 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 17 8 0.09 -0.02 -0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 18 16 -0.07 -0.19 0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 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 -- 437.0453 454.8259 568.7227 Red. masses -- 6.2562 2.6998 6.2542 Frc consts -- 0.7041 0.3291 1.1919 IR Inten -- 21.7307 1.4263 1.5818 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 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 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 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 15 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 16 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 17 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 18 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 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 -- 613.9025 639.2077 663.1823 Red. masses -- 6.2139 3.4203 5.8232 Frc consts -- 1.3798 0.8234 1.5090 IR Inten -- 36.0427 26.2351 68.2055 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 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.12 0.21 0.04 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 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 15 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 16 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 17 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 18 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 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 -- 746.9707 792.7648 828.0824 Red. masses -- 4.9294 1.2672 4.6021 Frc consts -- 1.6205 0.4692 1.8593 IR Inten -- 22.7560 47.8310 13.0709 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 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 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 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 15 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 16 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 17 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 18 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 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 -- 854.8563 873.4810 897.5058 Red. masses -- 1.9681 2.7171 1.4065 Frc consts -- 0.8474 1.2214 0.6675 IR Inten -- 41.3022 16.6253 10.1602 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 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 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 0.16 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 15 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 16 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 17 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 18 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 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 -- 943.8530 971.1641 984.4301 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2859 8.7360 0.4707 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 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 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 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 15 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 16 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 17 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1058.0133 1070.2499 1092.8862 Red. masses -- 2.3407 5.3164 1.7059 Frc consts -- 1.5438 3.5879 1.2005 IR Inten -- 94.5936 125.0361 40.0823 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 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 8 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 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 0.00 14 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 15 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 16 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 17 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 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 -- 1114.6424 1151.5171 1155.3849 Red. masses -- 5.7669 1.2211 1.3542 Frc consts -- 4.2215 0.9540 1.0651 IR Inten -- 37.1071 4.8581 4.0722 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 0.00 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 -0.05 -0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 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 0.15 0.00 0.16 0.52 -0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 0.14 0.19 -0.01 0.04 15 1 0.61 -0.10 0.18 -0.58 0.00 -0.17 -0.16 0.01 -0.04 16 1 0.03 -0.10 0.12 -0.01 -0.05 0.07 0.02 0.00 -0.01 17 8 -0.28 0.18 -0.09 -0.01 0.00 -0.05 0.01 -0.01 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 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 -- 1162.5146 1204.4371 1235.0003 Red. masses -- 1.3674 1.1580 1.1518 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2386 39.4303 44.0157 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 0.02 0.05 0.00 0.40 0.48 0.08 -0.24 0.42 0.12 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 0.42 0.00 0.11 0.02 0.01 0.01 -0.04 0.08 0.03 15 1 -0.29 0.07 -0.13 -0.03 0.01 -0.02 0.01 0.05 -0.07 16 1 -0.10 0.04 -0.06 0.45 0.22 -0.46 -0.27 0.16 -0.39 17 8 -0.04 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 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 -- 1242.6973 1245.3231 1275.8157 Red. masses -- 1.1662 1.2193 1.4357 Frc consts -- 1.0611 1.1141 1.3769 IR Inten -- 19.1692 4.0987 45.6478 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 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 8 1 -0.24 0.32 -0.07 0.21 -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 -0.10 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 0.20 -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 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 15 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 16 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 17 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 -- 1282.1364 1304.3194 1347.7689 Red. masses -- 2.0773 1.3128 4.2144 Frc consts -- 2.0120 1.3159 4.5104 IR Inten -- 32.9951 16.5188 1.8366 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 0.01 0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 7 1 0.01 -0.10 -0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 8 1 -0.06 0.10 -0.02 0.17 -0.21 0.05 -0.32 0.16 -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 -0.05 -0.01 -0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 15 1 -0.09 0.04 -0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 16 1 -0.09 -0.01 0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 17 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 1477.8631 1535.3668 1645.0703 Red. masses -- 4.6880 4.9086 10.4029 Frc consts -- 6.0326 6.8177 16.5872 IR Inten -- 18.4884 35.5385 0.9234 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 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 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 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 15 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 16 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1647.6083 2647.9034 2663.4832 Red. masses -- 10.6720 1.0840 1.0861 Frc consts -- 17.0688 4.4780 4.5395 IR Inten -- 16.7510 51.2103 102.2827 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 0.06 -0.02 -0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 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 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 15 1 0.14 0.03 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 16 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2711.5933 2732.1011 2747.7572 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.6051 102.8092 26.0838 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 0.00 -0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 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 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 15 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 16 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2752.4890 2757.7595 2767.2900 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2156 206.0673 130.5829 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 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 8 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 9 1 0.03 -0.44 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 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 15 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 16 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 839.869442449.033432931.71375 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 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 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73692 0.61559 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03413 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.10 139.87 203.32 324.48 366.71 (Kelvin) 423.53 487.69 565.46 590.05 628.81 654.39 818.26 883.27 919.68 954.17 1074.72 1140.61 1191.42 1229.95 1256.74 1291.31 1357.99 1397.29 1416.37 1522.24 1539.85 1572.42 1603.72 1656.77 1662.34 1672.60 1732.91 1776.89 1787.96 1791.74 1835.61 1844.71 1876.62 1939.14 2126.31 2209.05 2366.89 2370.54 3809.74 3832.15 3901.37 3930.88 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.341 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 25.897 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 0.137684D-45 -45.861115 -105.599121 Total V=0 0.294620D+17 16.469262 37.921878 Vib (Bot) 0.182962D-59 -59.737640 -137.550999 Vib (Bot) 1 0.742914D+01 0.870938 2.005410 Vib (Bot) 2 0.211222D+01 0.324739 0.747740 Vib (Bot) 3 0.143835D+01 0.157866 0.363500 Vib (Bot) 4 0.875037D+00 -0.057974 -0.133490 Vib (Bot) 5 0.763965D+00 -0.116926 -0.269233 Vib (Bot) 6 0.648084D+00 -0.188368 -0.433734 Vib (Bot) 7 0.548158D+00 -0.261094 -0.601191 Vib (Bot) 8 0.455819D+00 -0.341208 -0.785660 Vib (Bot) 9 0.431372D+00 -0.365148 -0.840783 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375559D+00 -0.425322 -0.979340 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305794 Vib (Bot) 13 0.239746D+00 -0.620248 -1.428173 Vib (V=0) 0.391506D+03 2.592738 5.970000 Vib (V=0) 1 0.794595D+01 0.900146 2.072662 Vib (V=0) 2 0.267059D+01 0.426608 0.982301 Vib (V=0) 3 0.202278D+01 0.305949 0.704474 Vib (V=0) 4 0.150781D+01 0.178348 0.410661 Vib (V=0) 5 0.141304D+01 0.150155 0.345744 Vib (V=0) 6 0.131854D+01 0.120094 0.276528 Vib (V=0) 7 0.124194D+01 0.094101 0.216676 Vib (V=0) 8 0.117659D+01 0.070624 0.162618 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051282 0.118081 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 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 0.879044D+06 5.944010 13.686590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019071 -0.000016084 0.000003316 2 6 -0.000026237 0.000000928 -0.000004565 3 6 0.000016604 0.000021423 -0.000001170 4 6 -0.000001674 -0.000012282 0.000006309 5 6 -0.000021085 -0.000007913 -0.000003877 6 6 0.000012005 0.000018522 0.000000503 7 1 -0.000000749 0.000007652 -0.000008508 8 1 -0.000001257 0.000002081 -0.000001106 9 1 0.000002217 0.000000465 0.000001253 10 6 -0.000009779 -0.000022716 0.000020463 11 6 -0.000022271 0.000025925 -0.000018970 12 1 0.000002754 0.000000220 0.000002610 13 1 0.000000404 -0.000002636 -0.000000336 14 1 0.000003691 -0.000008425 0.000006927 15 1 0.000000703 -0.000007050 0.000001404 16 1 0.000001036 0.000001531 -0.000006059 17 8 0.000020004 -0.000002559 0.000006502 18 16 0.000005308 -0.000002881 0.000004268 19 8 -0.000000745 0.000003800 -0.000008964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026237 RMS 0.000010948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021228 RMS 0.000004556 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 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08911 0.09104 Eigenvalues --- 0.09385 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19258 0.20707 0.24242 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40884 Eigenvalues --- 0.48205 0.49702 0.52474 0.53133 0.53988 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00002 0.00000 -0.00008 -0.00008 2.63290 R2 2.64558 0.00001 0.00000 0.00007 0.00007 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66240 0.00001 0.00000 0.00008 0.00008 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65465 -0.00001 0.00000 -0.00007 -0.00007 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65763 0.00000 0.00000 0.00006 0.00006 2.65769 R9 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63340 -0.00002 0.00000 -0.00008 -0.00008 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09685 -0.00001 0.00000 -0.00005 -0.00005 2.09679 R14 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R15 3.44484 0.00001 0.00000 0.00006 0.00006 3.44490 R16 2.10129 -0.00001 0.00000 -0.00005 -0.00005 2.10124 R17 2.09965 0.00000 0.00000 -0.00002 -0.00002 2.09963 R18 2.69681 0.00002 0.00000 0.00009 0.00009 2.69690 R19 3.18846 0.00000 0.00000 0.00002 0.00002 3.18848 R20 2.76651 0.00001 0.00000 0.00003 0.00003 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09564 0.00000 0.00000 0.00005 0.00005 2.09569 A3 2.09484 0.00000 0.00000 -0.00005 -0.00005 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08672 0.00000 0.00000 0.00005 0.00005 2.08676 A6 2.08779 0.00000 0.00000 -0.00005 -0.00005 2.08774 A7 2.08046 0.00000 0.00000 -0.00002 -0.00002 2.08045 A8 2.05714 -0.00001 0.00000 -0.00006 -0.00006 2.05707 A9 2.14540 0.00001 0.00000 0.00008 0.00008 2.14548 A10 2.08624 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08857 0.00000 0.00000 -0.00005 -0.00005 2.08852 A15 2.08578 0.00000 0.00000 0.00005 0.00005 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09647 0.00000 0.00000 -0.00005 -0.00005 2.09642 A18 2.09726 0.00000 0.00000 0.00005 0.00005 2.09731 A19 1.91347 0.00000 0.00000 0.00002 0.00002 1.91348 A20 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A21 1.98429 0.00000 0.00000 -0.00004 -0.00004 1.98425 A22 1.85340 0.00000 0.00000 0.00011 0.00011 1.85352 A23 1.87505 0.00000 0.00000 -0.00002 -0.00002 1.87503 A24 1.89565 0.00000 0.00000 -0.00006 -0.00006 1.89559 A25 1.92871 0.00000 0.00000 0.00004 0.00004 1.92875 A26 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A27 2.00163 0.00000 0.00000 -0.00005 -0.00005 2.00158 A28 1.90885 0.00000 0.00000 0.00011 0.00011 1.90897 A29 1.88238 0.00000 0.00000 -0.00004 -0.00004 1.88234 A30 1.78361 0.00000 0.00000 -0.00005 -0.00005 1.78357 A31 2.05609 0.00000 0.00000 -0.00006 -0.00006 2.05603 A32 1.69655 0.00000 0.00000 0.00003 0.00003 1.69659 A33 1.87768 0.00000 0.00000 -0.00001 -0.00001 1.87767 A34 1.91645 0.00000 0.00000 -0.00006 -0.00006 1.91639 D1 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D2 -3.13873 0.00000 0.00000 -0.00005 -0.00005 -3.13877 D3 3.13927 0.00000 0.00000 -0.00004 -0.00004 3.13924 D4 0.00076 0.00000 0.00000 -0.00007 -0.00007 0.00070 D5 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D6 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D7 -3.13765 0.00000 0.00000 0.00003 0.00003 -3.13762 D8 0.00128 0.00000 0.00000 0.00003 0.00003 0.00131 D9 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00014 D10 3.12198 0.00000 0.00000 -0.00003 -0.00003 3.12195 D11 3.13865 0.00000 0.00000 0.00002 0.00002 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00168 0.00000 0.00000 0.00004 0.00004 -0.00164 D14 -3.11352 0.00000 0.00000 0.00011 0.00011 -3.11340 D15 -3.12247 0.00000 0.00000 0.00006 0.00006 -3.12240 D16 0.04889 0.00000 0.00000 0.00013 0.00013 0.04902 D17 -1.42685 0.00000 0.00000 0.00005 0.00005 -1.42680 D18 0.61477 0.00000 0.00000 0.00020 0.00020 0.61497 D19 2.75745 0.00000 0.00000 0.00009 0.00009 2.75754 D20 1.69419 0.00000 0.00000 0.00003 0.00003 1.69423 D21 -2.54737 0.00000 0.00000 0.00018 0.00018 -2.54719 D22 -0.40469 0.00000 0.00000 0.00007 0.00007 -0.40462 D23 0.00335 0.00000 0.00000 -0.00005 -0.00005 0.00330 D24 -3.13597 0.00000 0.00000 -0.00009 -0.00009 -3.13606 D25 3.11726 0.00000 0.00000 -0.00012 -0.00012 3.11714 D26 -0.02207 0.00000 0.00000 -0.00015 -0.00015 -0.02222 D27 1.89736 0.00000 0.00000 -0.00034 -0.00034 1.89702 D28 -2.25490 0.00000 0.00000 -0.00017 -0.00017 -2.25507 D29 -0.23456 0.00000 0.00000 -0.00027 -0.00027 -0.23483 D30 -1.21526 0.00000 0.00000 -0.00027 -0.00027 -1.21553 D31 0.91567 0.00000 0.00000 -0.00010 -0.00010 0.91557 D32 2.93601 0.00000 0.00000 -0.00020 -0.00020 2.93581 D33 -0.00343 0.00000 0.00000 0.00003 0.00003 -0.00340 D34 3.14083 0.00000 0.00000 0.00002 0.00002 3.14086 D35 3.13590 0.00000 0.00000 0.00006 0.00006 3.13596 D36 -0.00303 0.00000 0.00000 0.00006 0.00006 -0.00297 D37 0.79657 0.00000 0.00000 -0.00010 -0.00010 0.79647 D38 -1.18390 0.00000 0.00000 -0.00004 -0.00004 -1.18395 D39 -1.32386 0.00000 0.00000 -0.00008 -0.00008 -1.32394 D40 2.97885 0.00000 0.00000 -0.00002 -0.00002 2.97883 D41 2.96150 0.00000 0.00000 -0.00018 -0.00018 2.96133 D42 0.98103 0.00000 0.00000 -0.00012 -0.00012 0.98091 D43 0.84736 0.00000 0.00000 0.00020 0.00020 0.84757 D44 -1.30950 0.00000 0.00000 0.00022 0.00022 -1.30928 D45 2.96274 0.00000 0.00000 0.00013 0.00013 2.96287 D46 -1.06450 0.00000 0.00000 -0.00004 -0.00004 -1.06454 D47 0.88441 0.00000 0.00000 -0.00006 -0.00006 0.88435 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-8.301490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -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) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -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) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1081 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8229 -DE/DX = 0.0 ! ! R16 R(11,14) 1.112 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1111 -DE/DX = 0.0 ! ! R18 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0713 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8181 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.56 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6217 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2018 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8654 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5329 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7626 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.684 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8271 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6663 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5065 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1186 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1643 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6336 -DE/DX = 0.0 ! ! A20 A(3,10,16) 110.9505 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.6917 -DE/DX = 0.0 ! ! A22 A(7,10,16) 106.1921 -DE/DX = 0.0 ! ! A23 A(7,10,18) 107.4324 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6125 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5071 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.8322 -DE/DX = 0.0 ! ! A27 A(4,11,17) 114.6848 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.3693 -DE/DX = 0.0 ! ! A29 A(14,11,17) 107.8523 -DE/DX = 0.0 ! ! A30 A(15,11,17) 102.1935 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.8052 -DE/DX = 0.0 ! ! A32 A(10,18,17) 97.2054 -DE/DX = 0.0 ! ! A33 A(10,18,19) 107.5833 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8045 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0124 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8358 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0438 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1057 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9529 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.774 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0082 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8315 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0963 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3913 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9041 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.801 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7526 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 35.2234 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 157.99 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0701 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -145.9538 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -23.1872 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.192 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6779 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6056 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2643 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 108.7105 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -129.1963 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -13.4394 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -69.6292 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 52.464 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 168.221 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1965 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9564 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6736 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1735 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) 45.6399 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) -67.8327 -DE/DX = 0.0 ! ! D39 D(7,10,18,17) -75.8518 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) 170.6756 -DE/DX = 0.0 ! ! D41 D(16,10,18,17) 169.6816 -DE/DX = 0.0 ! ! D42 D(16,10,18,19) 56.209 -DE/DX = 0.0 ! ! D43 D(4,11,17,18) 48.5503 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) -75.0291 -DE/DX = 0.0 ! ! D45 D(15,11,17,18) 169.7524 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) -60.9911 -DE/DX = 0.0 ! ! 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1,0.00002109,0.00000791,0.00000388,-0.00001201,-0.00001852,-0.00000050 ,0.00000075,-0.00000765,0.00000851,0.00000126,-0.00000208,0.00000111,- 0.00000222,-0.00000046,-0.00000125,0.00000978,0.00002272,-0.00002046,0 .00002227,-0.00002593,0.00001897,-0.00000275,-0.00000022,-0.00000261,- 0.00000040,0.00000264,0.00000034,-0.00000369,0.00000842,-0.00000693,-0 .00000070,0.00000705,-0.00000140,-0.00000104,-0.00000153,0.00000606,-0 .00002000,0.00000256,-0.00000650,-0.00000531,0.00000288,-0.00000427,0. 00000075,-0.00000380,0.00000896|||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:05:17 2017.